SubTest integration.mpi.backbonegridsampler_nstruct

Branch: rosetta:commits 「revision: №20698」
Test: linux.gcc.mpi.serialization.integration.mpi
SubTest: backbonegridsampler_nstruct_mode
SubTest files: 「file-system-view」
Daemon: hojo-3
State: backbonegridsampler_nstruct_mode

Brief Diff: Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/mpi_log_1.filt and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/mpi_log_1.filt differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/mpi_log_2.filt and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/mpi_log_2.filt differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/mpi_log_3.filt and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/mpi_log_3.filt differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0007.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0007.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0008.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0008.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0009.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0009.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0010.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0010.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0011.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0011.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0012.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0012.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0013.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0013.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0014.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0014.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0015.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0015.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0016.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0016.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0018.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0018.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0019.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0019.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0020.pdb and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0020.pdb differ Files /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/score_sorted.sc and /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/score_sorted.sc differ Full Diff: diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/mpi_log_1.filt /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/mpi_log_1.filt 70c70 < protocols.helical_bundle.BackboneGridSampler.Results: (1) Sample 7 torsion values: -64.3576 -22.7597 176.614 SCORE: -4.35514 --- > protocols.helical_bundle.BackboneGridSampler.Results: (1) Sample 7 torsion values: -64.9031 -22.9195 176.397 SCORE: -4.23452 91c91 < protocols.helical_bundle.BackboneGridSampler.Results: (1) Sample 10 torsion values: -62.1463 -37.6701 179.106 SCORE: -37.3722 --- > protocols.helical_bundle.BackboneGridSampler.Results: (1) Sample 10 torsion values: -62.1483 -37.6621 179.106 SCORE: -37.3722 112c112 < protocols.helical_bundle.BackboneGridSampler.Results: (1) Sample 13 torsion values: -63.4302 -39.6698 178.608 SCORE: -37.0534 --- > protocols.helical_bundle.BackboneGridSampler.Results: (1) Sample 13 torsion values: -63.4294 -39.6694 178.607 SCORE: -37.0538 133c133 < protocols.helical_bundle.BackboneGridSampler.Results: (1) Sample 16 torsion values: -64.7671 -70.6662 183.029 SCORE: 14087.5 --- > protocols.helical_bundle.BackboneGridSampler.Results: (1) Sample 16 torsion values: -64.1205 -71.1218 181.635 SCORE: 15508.5 154c154 < protocols.helical_bundle.BackboneGridSampler.Results: (1) Sample 19 torsion values: 73.8482 -80.6487 175.973 SCORE: 48.6579 --- > protocols.helical_bundle.BackboneGridSampler.Results: (1) Sample 19 torsion values: 73.8482 -80.6224 175.982 SCORE: 48.6579 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/mpi_log_2.filt /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/mpi_log_2.filt 70c70 < protocols.helical_bundle.BackboneGridSampler.Results: (2) Sample 8 torsion values: -167.722 -47.1544 178.772 SCORE: -9.10081 --- > protocols.helical_bundle.BackboneGridSampler.Results: (2) Sample 8 torsion values: -168.282 -46.6463 178.792 SCORE: -8.48432 91c91 < protocols.helical_bundle.BackboneGridSampler.Results: (2) Sample 11 torsion values: -62.1694 -37.5905 179.069 SCORE: -37.3724 --- > protocols.helical_bundle.BackboneGridSampler.Results: (2) Sample 11 torsion values: -62.1653 -37.5888 179.066 SCORE: -37.3724 112c112 < protocols.helical_bundle.BackboneGridSampler.Results: (2) Sample 14 torsion values: -62.9037 -39.6943 178.574 SCORE: -34.9127 --- > protocols.helical_bundle.BackboneGridSampler.Results: (2) Sample 14 torsion values: -64.0303 -40.1138 178.269 SCORE: -34.6297 154c154 < protocols.helical_bundle.BackboneGridSampler.Results: (2) Sample 20 torsion values: 73.8547 -80.6371 175.951 SCORE: 48.6579 --- > protocols.helical_bundle.BackboneGridSampler.Results: (2) Sample 20 torsion values: 73.8643 -80.6246 175.847 SCORE: 48.6589 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/mpi_log_3.filt /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/mpi_log_3.filt 70c70 < protocols.helical_bundle.BackboneGridSampler.Results: (3) Sample 9 torsion values: -62.2226 -37.583 179.038 SCORE: -37.3722 --- > protocols.helical_bundle.BackboneGridSampler.Results: (3) Sample 9 torsion values: -62.2219 -37.581 179.04 SCORE: -37.3722 91c91 < protocols.helical_bundle.BackboneGridSampler.Results: (3) Sample 12 torsion values: -62.0895 -30.3877 181.886 SCORE: -9.60251 --- > protocols.helical_bundle.BackboneGridSampler.Results: (3) Sample 12 torsion values: -62.0438 -30.4608 181.907 SCORE: -9.60265 112c112 < protocols.helical_bundle.BackboneGridSampler.Results: (3) Sample 15 torsion values: -62.9044 -42.4171 178.232 SCORE: 17193.3 --- > protocols.helical_bundle.BackboneGridSampler.Results: (3) Sample 15 torsion values: -62.4577 -40.2264 178.382 SCORE: 10746.7 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0007.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0007.pdb 13c13 < ATOM 4 O ALA A 1 2.467 1.918 1.028 1.00 0.00 O --- > ATOM 4 O ALA A 1 2.460 1.921 1.030 1.00 0.00 O 22,252c22,252 < ATOM 13 N ALA A 2 1.961 2.068 -1.159 1.00 0.00 N < ATOM 14 CA ALA A 2 2.553 3.390 -1.323 1.00 0.00 C < ATOM 15 C ALA A 2 1.848 4.421 -0.450 1.00 0.00 C < ATOM 16 O ALA A 2 2.417 5.461 -0.119 1.00 0.00 O < ATOM 17 CB ALA A 2 2.507 3.814 -2.784 1.00 0.00 C < ATOM 18 H ALA A 2 1.503 1.633 -1.947 1.00 0.00 H < ATOM 19 HA ALA A 2 3.594 3.337 -1.003 1.00 0.00 H < ATOM 20 1HB ALA A 2 2.953 4.803 -2.890 1.00 0.00 H < ATOM 21 2HB ALA A 2 3.065 3.098 -3.388 1.00 0.00 H < ATOM 22 3HB ALA A 2 1.473 3.845 -3.121 1.00 0.00 H < ATOM 23 N ALA A 3 0.606 4.126 -0.081 1.00 0.00 N < ATOM 24 CA ALA A 3 -0.153 4.992 0.813 1.00 0.00 C < ATOM 25 C ALA A 3 0.580 5.201 2.132 1.00 0.00 C < ATOM 26 O ALA A 3 0.507 6.274 2.730 1.00 0.00 O < ATOM 27 CB ALA A 3 -1.537 4.411 1.064 1.00 0.00 C < ATOM 28 H ALA A 3 0.177 3.281 -0.429 1.00 0.00 H < ATOM 29 HA ALA A 3 -0.260 5.965 0.333 1.00 0.00 H < ATOM 30 1HB ALA A 3 -2.092 5.069 1.733 1.00 0.00 H < ATOM 31 2HB ALA A 3 -2.071 4.322 0.118 1.00 0.00 H < ATOM 32 3HB ALA A 3 -1.441 3.427 1.520 1.00 0.00 H < ATOM 33 N ALA A 4 1.287 4.169 2.580 1.00 0.00 N < ATOM 34 CA ALA A 4 2.095 4.262 3.790 1.00 0.00 C < ATOM 35 C ALA A 4 3.553 4.551 3.459 1.00 0.00 C < ATOM 36 O ALA A 4 4.235 5.269 4.191 1.00 0.00 O < ATOM 37 CB ALA A 4 1.981 2.979 4.602 1.00 0.00 C < ATOM 38 H ALA A 4 1.265 3.299 2.068 1.00 0.00 H < ATOM 39 HA ALA A 4 1.717 5.092 4.387 1.00 0.00 H < ATOM 40 1HB ALA A 4 2.589 3.064 5.503 1.00 0.00 H < ATOM 41 2HB ALA A 4 0.940 2.817 4.881 1.00 0.00 H < ATOM 42 3HB ALA A 4 2.332 2.139 4.005 1.00 0.00 H < ATOM 43 N ALA A 5 4.026 3.988 2.353 1.00 0.00 N < ATOM 44 CA ALA A 5 5.433 4.088 1.984 1.00 0.00 C < ATOM 45 C ALA A 5 5.807 5.520 1.624 1.00 0.00 C < ATOM 46 O ALA A 5 6.845 6.027 2.050 1.00 0.00 O < ATOM 47 CB ALA A 5 5.745 3.153 0.824 1.00 0.00 C < ATOM 48 H ALA A 5 3.395 3.477 1.752 1.00 0.00 H < ATOM 49 HA ALA A 5 6.032 3.793 2.846 1.00 0.00 H < ATOM 50 1HB ALA A 5 6.799 3.239 0.560 1.00 0.00 H < ATOM 51 2HB ALA A 5 5.527 2.126 1.117 1.00 0.00 H < ATOM 52 3HB ALA A 5 5.133 3.422 -0.035 1.00 0.00 H < ATOM 53 N ALA A 6 4.956 6.169 0.836 1.00 0.00 N < ATOM 54 CA ALA A 6 5.253 7.499 0.318 1.00 0.00 C < ATOM 55 C ALA A 6 4.295 8.538 0.887 1.00 0.00 C < ATOM 56 O ALA A 6 4.721 9.567 1.411 1.00 0.00 O < ATOM 57 CB ALA A 6 5.193 7.500 -1.203 1.00 0.00 C < ATOM 58 H ALA A 6 4.080 5.729 0.591 1.00 0.00 H < ATOM 59 HA ALA A 6 6.262 7.767 0.632 1.00 0.00 H < ATOM 60 1HB ALA A 6 5.416 8.500 -1.574 1.00 0.00 H < ATOM 61 2HB ALA A 6 5.924 6.795 -1.596 1.00 0.00 H < ATOM 62 3HB ALA A 6 4.195 7.208 -1.527 1.00 0.00 H < ATOM 63 N ALA A 7 3.000 8.263 0.780 1.00 0.00 N < ATOM 64 CA ALA A 7 1.977 9.235 1.146 1.00 0.00 C < ATOM 65 C ALA A 7 2.066 9.599 2.623 1.00 0.00 C < ATOM 66 O ALA A 7 1.813 10.741 3.007 1.00 0.00 O < ATOM 67 CB ALA A 7 0.592 8.697 0.817 1.00 0.00 C < ATOM 68 H ALA A 7 2.716 7.356 0.437 1.00 0.00 H < ATOM 69 HA ALA A 7 2.150 10.143 0.567 1.00 0.00 H < ATOM 70 1HB ALA A 7 -0.161 9.435 1.096 1.00 0.00 H < ATOM 71 2HB ALA A 7 0.525 8.496 -0.253 1.00 0.00 H < ATOM 72 3HB ALA A 7 0.419 7.776 1.370 1.00 0.00 H < ATOM 73 N ALA A 8 2.427 8.622 3.447 1.00 0.00 N < ATOM 74 CA ALA A 8 2.470 8.814 4.892 1.00 0.00 C < ATOM 75 C ALA A 8 3.868 9.202 5.355 1.00 0.00 C < ATOM 76 O ALA A 8 4.119 9.347 6.551 1.00 0.00 O < ATOM 77 CB ALA A 8 2.006 7.554 5.608 1.00 0.00 C < ATOM 78 H ALA A 8 2.679 7.722 3.063 1.00 0.00 H < ATOM 79 HA ALA A 8 1.795 9.633 5.144 1.00 0.00 H < ATOM 80 1HB ALA A 8 2.044 7.714 6.686 1.00 0.00 H < ATOM 81 2HB ALA A 8 0.984 7.322 5.311 1.00 0.00 H < ATOM 82 3HB ALA A 8 2.658 6.724 5.342 1.00 0.00 H < ATOM 83 N ALA A 9 4.777 9.370 4.400 1.00 0.00 N < ATOM 84 CA ALA A 9 6.170 9.665 4.711 1.00 0.00 C < ATOM 85 C ALA A 9 6.693 10.816 3.861 1.00 0.00 C < ATOM 86 O ALA A 9 7.034 11.879 4.380 1.00 0.00 O < ATOM 87 CB ALA A 9 7.031 8.426 4.512 1.00 0.00 C < ATOM 88 H ALA A 9 4.495 9.291 3.433 1.00 0.00 H < ATOM 89 HA ALA A 9 6.227 9.969 5.756 1.00 0.00 H < ATOM 90 1HB ALA A 9 8.069 8.662 4.748 1.00 0.00 H < ATOM 91 2HB ALA A 9 6.682 7.630 5.169 1.00 0.00 H < ATOM 92 3HB ALA A 9 6.962 8.098 3.476 1.00 0.00 H < ATOM 93 N ALA A 10 6.755 10.597 2.552 1.00 0.00 N < ATOM 94 CA ALA A 10 7.268 11.604 1.631 1.00 0.00 C < ATOM 95 C ALA A 10 6.339 12.808 1.558 1.00 0.00 C < ATOM 96 O ALA A 10 6.777 13.927 1.286 1.00 0.00 O < ATOM 97 CB ALA A 10 7.466 11.003 0.246 1.00 0.00 C < ATOM 98 H ALA A 10 6.439 9.711 2.186 1.00 0.00 H < ATOM 99 HA ALA A 10 8.232 11.947 2.007 1.00 0.00 H < ATOM 100 1HB ALA A 10 7.849 11.767 -0.430 1.00 0.00 H < ATOM 101 2HB ALA A 10 8.178 10.180 0.305 1.00 0.00 H < ATOM 102 3HB ALA A 10 6.513 10.633 -0.128 1.00 0.00 H < ATOM 103 N ALA A 11 5.054 12.574 1.802 1.00 0.00 N < ATOM 104 CA ALA A 11 4.065 13.645 1.792 1.00 0.00 C < ATOM 105 C ALA A 11 3.706 14.077 3.208 1.00 0.00 C < ATOM 106 O ALA A 11 3.990 15.204 3.614 1.00 0.00 O < ATOM 107 CB ALA A 11 2.817 13.205 1.040 1.00 0.00 C < ATOM 108 H ALA A 11 4.756 11.630 2.000 1.00 0.00 H < ATOM 109 HA ALA A 11 4.500 14.503 1.281 1.00 0.00 H < ATOM 110 1HB ALA A 11 2.087 14.015 1.041 1.00 0.00 H < ATOM 111 2HB ALA A 11 3.080 12.955 0.013 1.00 0.00 H < ATOM 112 3HB ALA A 11 2.388 12.331 1.528 1.00 0.00 H < ATOM 113 N ALA A 12 3.081 13.174 3.956 1.00 0.00 N < ATOM 114 CA ALA A 12 2.526 13.512 5.261 1.00 0.00 C < ATOM 115 C ALA A 12 3.619 13.951 6.227 1.00 0.00 C < ATOM 116 O ALA A 12 3.425 14.871 7.022 1.00 0.00 O < ATOM 117 CB ALA A 12 1.758 12.330 5.833 1.00 0.00 C < ATOM 118 H ALA A 12 2.987 12.229 3.611 1.00 0.00 H < ATOM 119 HA ALA A 12 1.839 14.349 5.130 1.00 0.00 H < ATOM 120 1HB ALA A 12 1.350 12.598 6.807 1.00 0.00 H < ATOM 121 2HB ALA A 12 0.943 12.064 5.159 1.00 0.00 H < ATOM 122 3HB ALA A 12 2.429 11.479 5.942 1.00 0.00 H < ATOM 123 N ALA A 13 4.768 13.288 6.153 1.00 0.00 N < ATOM 124 CA ALA A 13 5.822 13.470 7.143 1.00 0.00 C < ATOM 125 C ALA A 13 6.927 14.375 6.612 1.00 0.00 C < ATOM 126 O ALA A 13 7.991 14.493 7.219 1.00 0.00 O < ATOM 127 CB ALA A 13 6.396 12.124 7.560 1.00 0.00 C < ATOM 128 H ALA A 13 4.914 12.642 5.391 1.00 0.00 H < ATOM 129 HA ALA A 13 5.386 13.954 8.017 1.00 0.00 H < ATOM 130 1HB ALA A 13 7.182 12.277 8.300 1.00 0.00 H < ATOM 131 2HB ALA A 13 5.605 11.510 7.992 1.00 0.00 H < ATOM 132 3HB ALA A 13 6.811 11.620 6.689 1.00 0.00 H < ATOM 133 N ALA A 14 6.668 15.011 5.474 1.00 0.00 N < ATOM 134 CA ALA A 14 7.653 15.879 4.841 1.00 0.00 C < ATOM 135 C ALA A 14 7.039 17.219 4.455 1.00 0.00 C < ATOM 136 O ALA A 14 7.727 18.239 4.414 1.00 0.00 O < ATOM 137 CB ALA A 14 8.250 15.199 3.618 1.00 0.00 C < ATOM 138 H ALA A 14 5.765 14.889 5.037 1.00 0.00 H < ATOM 139 HA ALA A 14 8.448 16.071 5.561 1.00 0.00 H < ATOM 140 1HB ALA A 14 8.983 15.860 3.155 1.00 0.00 H < ATOM 141 2HB ALA A 14 8.736 14.271 3.918 1.00 0.00 H < ATOM 142 3HB ALA A 14 7.459 14.978 2.902 1.00 0.00 H < ATOM 143 N ALA A 15 5.741 17.209 4.172 1.00 0.00 N < ATOM 144 CA ALA A 15 5.030 18.425 3.796 1.00 0.00 C < ATOM 145 C ALA A 15 3.987 18.799 4.841 1.00 0.00 C < ATOM 146 O ALA A 15 3.936 19.940 5.301 1.00 0.00 O < ATOM 147 CB ALA A 15 4.375 18.256 2.433 1.00 0.00 C < ATOM 148 H ALA A 15 5.233 16.337 4.218 1.00 0.00 H < ATOM 149 HA ALA A 15 5.754 19.238 3.741 1.00 0.00 H < ATOM 150 1HB ALA A 15 3.848 19.172 2.166 1.00 0.00 H < ATOM 151 2HB ALA A 15 5.140 18.047 1.685 1.00 0.00 H < ATOM 152 3HB ALA A 15 3.668 17.429 2.469 1.00 0.00 H < ATOM 153 N ALA A 16 3.156 17.832 5.213 1.00 0.00 N < ATOM 154 CA ALA A 16 2.101 18.062 6.193 1.00 0.00 C < ATOM 155 C ALA A 16 2.681 18.321 7.577 1.00 0.00 C < ATOM 156 O ALA A 16 2.265 19.247 8.272 1.00 0.00 O < ATOM 157 CB ALA A 16 1.146 16.877 6.232 1.00 0.00 C < ATOM 158 H ALA A 16 3.257 16.913 4.807 1.00 0.00 H < ATOM 159 HA ALA A 16 1.547 18.951 5.891 1.00 0.00 H < ATOM 160 1HB ALA A 16 0.364 17.065 6.968 1.00 0.00 H < ATOM 161 2HB ALA A 16 0.695 16.741 5.250 1.00 0.00 H < ATOM 162 3HB ALA A 16 1.695 15.978 6.507 1.00 0.00 H < ATOM 163 N ALA A 17 3.646 17.496 7.972 1.00 0.00 N < ATOM 164 CA ALA A 17 4.321 17.665 9.253 1.00 0.00 C < ATOM 165 C ALA A 17 5.165 18.933 9.269 1.00 0.00 C < ATOM 166 O ALA A 17 5.259 19.615 10.289 1.00 0.00 O < ATOM 167 CB ALA A 17 5.185 16.451 9.561 1.00 0.00 C < ATOM 168 H ALA A 17 3.918 16.733 7.369 1.00 0.00 H < ATOM 169 HA ALA A 17 3.559 17.761 10.027 1.00 0.00 H < ATOM 170 1HB ALA A 17 5.682 16.591 10.520 1.00 0.00 H < ATOM 171 2HB ALA A 17 4.558 15.560 9.604 1.00 0.00 H < ATOM 172 3HB ALA A 17 5.933 16.329 8.779 1.00 0.00 H < ATOM 173 N ALA A 18 5.778 19.243 8.131 1.00 0.00 N < ATOM 174 CA ALA A 18 6.706 20.364 8.042 1.00 0.00 C < ATOM 175 C ALA A 18 5.961 21.689 7.949 1.00 0.00 C < ATOM 176 O ALA A 18 6.102 22.555 8.813 1.00 0.00 O < ATOM 177 CB ALA A 18 7.632 20.192 6.847 1.00 0.00 C < ATOM 178 H ALA A 18 5.597 18.688 7.308 1.00 0.00 H < ATOM 179 HA ALA A 18 7.305 20.382 8.953 1.00 0.00 H < ATOM 180 1HB ALA A 18 8.318 21.037 6.794 1.00 0.00 H < ATOM 181 2HB ALA A 18 8.201 19.269 6.957 1.00 0.00 H < ATOM 182 3HB ALA A 18 7.041 20.147 5.933 1.00 0.00 H < ATOM 183 N ALA A 19 5.167 21.843 6.894 1.00 0.00 N < ATOM 184 CA ALA A 19 4.546 23.125 6.582 1.00 0.00 C < ATOM 185 C ALA A 19 3.170 23.242 7.225 1.00 0.00 C < ATOM 186 O ALA A 19 2.818 24.286 7.773 1.00 0.00 O < ATOM 187 CB ALA A 19 4.444 23.310 5.075 1.00 0.00 C < ATOM 188 H ALA A 19 4.988 21.050 6.294 1.00 0.00 H < ATOM 189 HA ALA A 19 5.175 23.914 6.993 1.00 0.00 H < ATOM 190 1HB ALA A 19 3.979 24.272 4.858 1.00 0.00 H < ATOM 191 2HB ALA A 19 5.442 23.282 4.637 1.00 0.00 H < ATOM 192 3HB ALA A 19 3.839 22.511 4.651 1.00 0.00 H < ATOM 193 N ALA A 20 2.396 22.165 7.153 1.00 0.00 N < ATOM 194 CA ALA A 20 0.998 22.198 7.565 1.00 0.00 C < ATOM 195 C ALA A 20 0.850 21.863 9.044 1.00 0.00 C < ATOM 196 O ALA A 20 -0.251 21.592 9.522 1.00 0.00 O < ATOM 197 CB ALA A 20 0.174 21.236 6.721 1.00 0.00 C < ATOM 198 H ALA A 20 2.786 21.300 6.806 1.00 0.00 H < ATOM 199 HA ALA A 20 0.624 23.210 7.412 1.00 0.00 H < ATOM 200 1HB ALA A 20 -0.868 21.272 7.040 1.00 0.00 H < ATOM 201 2HB ALA A 20 0.242 21.523 5.671 1.00 0.00 H < ATOM 202 3HB ALA A 20 0.556 20.224 6.845 1.00 0.00 H < ATOM 203 N ALA A 21 1.967 21.884 9.764 1.00 0.00 N < ATOM 204 CA ALA A 21 1.965 21.576 11.189 1.00 0.00 C < ATOM 205 C ALA A 21 2.939 22.469 11.947 1.00 0.00 C < ATOM 206 O ALA A 21 2.632 22.953 13.036 1.00 0.00 O < ATOM 207 CB ALA A 21 2.307 20.110 11.414 1.00 0.00 C < ATOM 208 H ALA A 21 2.839 22.120 9.312 1.00 0.00 H < ATOM 209 HA ALA A 21 0.964 21.768 11.576 1.00 0.00 H < ATOM 210 1HB ALA A 21 2.302 19.895 12.483 1.00 0.00 H < ATOM 211 2HB ALA A 21 1.568 19.483 10.914 1.00 0.00 H < ATOM 212 3HB ALA A 21 3.295 19.900 11.007 1.00 0.00 H < ATOM 213 N ALA A 22 4.113 22.683 11.364 1.00 0.00 N < ATOM 214 CA ALA A 22 5.166 23.449 12.021 1.00 0.00 C < ATOM 215 C ALA A 22 5.201 24.885 11.512 1.00 0.00 C < ATOM 216 O ALA A 22 4.997 25.829 12.275 1.00 0.00 O < ATOM 217 CB ALA A 22 6.517 22.781 11.812 1.00 0.00 C < ATOM 218 H ALA A 22 4.282 22.306 10.443 1.00 0.00 H < ATOM 219 HA ALA A 22 4.948 23.479 13.089 1.00 0.00 H < ATOM 220 1HB ALA A 22 7.292 23.365 12.308 1.00 0.00 H < ATOM 221 2HB ALA A 22 6.494 21.776 12.233 1.00 0.00 H < ATOM 222 3HB ALA A 22 6.733 22.723 10.747 1.00 0.00 H < ATOM 223 N ALA A 23 5.462 25.043 10.219 1.00 0.00 N < ATOM 224 CA ALA A 23 5.595 26.365 9.620 1.00 0.00 C < ATOM 225 C ALA A 23 4.293 27.150 9.724 1.00 0.00 C < ATOM 226 O ALA A 23 4.297 28.338 10.044 1.00 0.00 O < ATOM 227 CB ALA A 23 6.027 26.247 8.166 1.00 0.00 C < ATOM 228 H ALA A 23 5.571 24.225 9.636 1.00 0.00 H < ATOM 229 HA ALA A 23 6.359 26.912 10.172 1.00 0.00 H < ATOM 230 1HB ALA A 23 6.121 27.243 7.732 1.00 0.00 H < ATOM 231 2HB ALA A 23 6.988 25.736 8.112 1.00 0.00 H < ATOM 232 3HB ALA A 23 5.282 25.680 7.610 1.00 0.00 H < ATOM 233 N ALA A 24 3.180 26.478 9.450 1.00 0.00 N < ATOM 234 CA ALA A 24 1.864 27.097 9.559 1.00 0.00 C < ATOM 235 C ALA A 24 0.971 26.327 10.523 1.00 0.00 C < ATOM 236 O ALA A 24 1.106 25.112 10.673 1.00 0.00 O < ATOM 237 OXT ALA A 24 0.124 26.903 11.148 1.00 0.00 O < ATOM 238 CB ALA A 24 1.208 27.192 8.190 1.00 0.00 C < ATOM 239 H ALA A 24 3.247 25.513 9.158 1.00 0.00 H < ATOM 240 HA ALA A 24 1.996 28.103 9.958 1.00 0.00 H < ATOM 241 1HB ALA A 24 0.226 27.656 8.288 1.00 0.00 H < ATOM 242 2HB ALA A 24 1.830 27.795 7.529 1.00 0.00 H < ATOM 243 3HB ALA A 24 1.095 26.193 7.771 1.00 0.00 H --- > ATOM 13 N ALA A 2 1.970 2.065 -1.161 1.00 0.00 N > ATOM 14 CA ALA A 2 2.563 3.386 -1.324 1.00 0.00 C > ATOM 15 C ALA A 2 1.844 4.422 -0.470 1.00 0.00 C > ATOM 16 O ALA A 2 2.408 5.464 -0.134 1.00 0.00 O > ATOM 17 CB ALA A 2 2.540 3.800 -2.789 1.00 0.00 C > ATOM 18 H ALA A 2 1.517 1.628 -1.951 1.00 0.00 H > ATOM 19 HA ALA A 2 3.599 3.336 -0.988 1.00 0.00 H > ATOM 20 1HB ALA A 2 2.987 4.789 -2.894 1.00 0.00 H > ATOM 21 2HB ALA A 2 3.108 3.081 -3.379 1.00 0.00 H > ATOM 22 3HB ALA A 2 1.511 3.828 -3.142 1.00 0.00 H > ATOM 23 N ALA A 3 0.596 4.131 -0.121 1.00 0.00 N > ATOM 24 CA ALA A 3 -0.177 5.000 0.758 1.00 0.00 C > ATOM 25 C ALA A 3 0.538 5.216 2.086 1.00 0.00 C > ATOM 26 O ALA A 3 0.454 6.291 2.680 1.00 0.00 O > ATOM 27 CB ALA A 3 -1.563 4.418 0.993 1.00 0.00 C > ATOM 28 H ALA A 3 0.171 3.285 -0.475 1.00 0.00 H > ATOM 29 HA ALA A 3 -0.278 5.970 0.272 1.00 0.00 H > ATOM 30 1HB ALA A 3 -2.128 5.079 1.652 1.00 0.00 H > ATOM 31 2HB ALA A 3 -2.084 4.324 0.040 1.00 0.00 H > ATOM 32 3HB ALA A 3 -1.473 3.437 1.455 1.00 0.00 H > ATOM 33 N ALA A 4 1.242 4.187 2.547 1.00 0.00 N > ATOM 34 CA ALA A 4 2.034 4.287 3.768 1.00 0.00 C > ATOM 35 C ALA A 4 3.496 4.573 3.454 1.00 0.00 C > ATOM 36 O ALA A 4 4.168 5.300 4.186 1.00 0.00 O > ATOM 37 CB ALA A 4 1.908 3.010 4.586 1.00 0.00 C > ATOM 38 H ALA A 4 1.228 3.315 2.040 1.00 0.00 H > ATOM 39 HA ALA A 4 1.649 5.121 4.354 1.00 0.00 H > ATOM 40 1HB ALA A 4 2.505 3.099 5.494 1.00 0.00 H > ATOM 41 2HB ALA A 4 0.863 2.850 4.853 1.00 0.00 H > ATOM 42 3HB ALA A 4 2.266 2.166 3.999 1.00 0.00 H > ATOM 43 N ALA A 5 3.985 3.996 2.361 1.00 0.00 N > ATOM 44 CA ALA A 5 5.397 4.092 2.011 1.00 0.00 C > ATOM 45 C ALA A 5 5.779 5.522 1.648 1.00 0.00 C > ATOM 46 O ALA A 5 6.812 6.029 2.085 1.00 0.00 O > ATOM 47 CB ALA A 5 5.723 3.150 0.861 1.00 0.00 C > ATOM 48 H ALA A 5 3.363 3.478 1.758 1.00 0.00 H > ATOM 49 HA ALA A 5 5.983 3.801 2.883 1.00 0.00 H > ATOM 50 1HB ALA A 5 6.781 3.233 0.611 1.00 0.00 H > ATOM 51 2HB ALA A 5 5.500 2.125 1.157 1.00 0.00 H > ATOM 52 3HB ALA A 5 5.124 3.415 -0.008 1.00 0.00 H > ATOM 53 N ALA A 6 4.939 6.167 0.846 1.00 0.00 N > ATOM 54 CA ALA A 6 5.245 7.495 0.325 1.00 0.00 C > ATOM 55 C ALA A 6 4.280 8.537 0.875 1.00 0.00 C > ATOM 56 O ALA A 6 4.698 9.568 1.401 1.00 0.00 O > ATOM 57 CB ALA A 6 5.207 7.489 -1.196 1.00 0.00 C > ATOM 58 H ALA A 6 4.067 5.727 0.590 1.00 0.00 H > ATOM 59 HA ALA A 6 6.249 7.764 0.652 1.00 0.00 H > ATOM 60 1HB ALA A 6 5.437 8.487 -1.570 1.00 0.00 H > ATOM 61 2HB ALA A 6 5.944 6.780 -1.576 1.00 0.00 H > ATOM 62 3HB ALA A 6 4.215 7.195 -1.534 1.00 0.00 H > ATOM 63 N ALA A 7 2.986 8.263 0.749 1.00 0.00 N > ATOM 64 CA ALA A 7 1.959 9.240 1.089 1.00 0.00 C > ATOM 65 C ALA A 7 2.020 9.613 2.564 1.00 0.00 C > ATOM 66 O ALA A 7 1.762 10.758 2.937 1.00 0.00 O > ATOM 67 CB ALA A 7 0.579 8.704 0.736 1.00 0.00 C > ATOM 68 H ALA A 7 2.706 7.354 0.409 1.00 0.00 H > ATOM 69 HA ALA A 7 2.145 10.144 0.508 1.00 0.00 H > ATOM 70 1HB ALA A 7 -0.177 9.445 0.996 1.00 0.00 H > ATOM 71 2HB ALA A 7 0.532 8.496 -0.333 1.00 0.00 H > ATOM 72 3HB ALA A 7 0.393 7.786 1.292 1.00 0.00 H > ATOM 73 N ALA A 8 2.364 8.641 3.402 1.00 0.00 N > ATOM 74 CA ALA A 8 2.384 8.844 4.845 1.00 0.00 C > ATOM 75 C ALA A 8 3.775 9.236 5.328 1.00 0.00 C > ATOM 76 O ALA A 8 4.007 9.385 6.527 1.00 0.00 O > ATOM 77 CB ALA A 8 1.910 7.588 5.563 1.00 0.00 C > ATOM 78 H ALA A 8 2.619 7.737 3.028 1.00 0.00 H > ATOM 79 HA ALA A 8 1.705 9.663 5.081 1.00 0.00 H > ATOM 80 1HB ALA A 8 1.931 7.755 6.640 1.00 0.00 H > ATOM 81 2HB ALA A 8 0.892 7.353 5.252 1.00 0.00 H > ATOM 82 3HB ALA A 8 2.567 6.757 5.313 1.00 0.00 H > ATOM 83 N ALA A 9 4.697 9.403 4.386 1.00 0.00 N > ATOM 84 CA ALA A 9 6.084 9.704 4.717 1.00 0.00 C > ATOM 85 C ALA A 9 6.616 10.853 3.869 1.00 0.00 C > ATOM 86 O ALA A 9 6.943 11.921 4.387 1.00 0.00 O > ATOM 87 CB ALA A 9 6.952 8.468 4.536 1.00 0.00 C > ATOM 88 H ALA A 9 4.429 9.320 3.415 1.00 0.00 H > ATOM 89 HA ALA A 9 6.124 10.014 5.761 1.00 0.00 H > ATOM 90 1HB ALA A 9 7.985 8.708 4.787 1.00 0.00 H > ATOM 91 2HB ALA A 9 6.595 7.674 5.192 1.00 0.00 H > ATOM 92 3HB ALA A 9 6.899 8.134 3.501 1.00 0.00 H > ATOM 93 N ALA A 10 6.701 10.627 2.562 1.00 0.00 N > ATOM 94 CA ALA A 10 7.224 11.631 1.644 1.00 0.00 C > ATOM 95 C ALA A 10 6.294 12.834 1.554 1.00 0.00 C > ATOM 96 O ALA A 10 6.733 13.952 1.287 1.00 0.00 O > ATOM 97 CB ALA A 10 7.441 11.026 0.264 1.00 0.00 C > ATOM 98 H ALA A 10 6.396 9.737 2.196 1.00 0.00 H > ATOM 99 HA ALA A 10 8.182 11.978 2.031 1.00 0.00 H > ATOM 100 1HB ALA A 10 7.832 11.788 -0.410 1.00 0.00 H > ATOM 101 2HB ALA A 10 8.154 10.204 0.336 1.00 0.00 H > ATOM 102 3HB ALA A 10 6.494 10.652 -0.121 1.00 0.00 H > ATOM 103 N ALA A 11 5.006 12.597 1.779 1.00 0.00 N > ATOM 104 CA ALA A 11 4.013 13.665 1.746 1.00 0.00 C > ATOM 105 C ALA A 11 3.628 14.102 3.154 1.00 0.00 C > ATOM 106 O ALA A 11 3.900 15.232 3.559 1.00 0.00 O > ATOM 107 CB ALA A 11 2.780 13.218 0.975 1.00 0.00 C > ATOM 108 H ALA A 11 4.707 11.653 1.978 1.00 0.00 H > ATOM 109 HA ALA A 11 4.455 14.522 1.239 1.00 0.00 H > ATOM 110 1HB ALA A 11 2.048 14.026 0.959 1.00 0.00 H > ATOM 111 2HB ALA A 11 3.062 12.964 -0.047 1.00 0.00 H > ATOM 112 3HB ALA A 11 2.345 12.345 1.459 1.00 0.00 H > ATOM 113 N ALA A 12 2.994 13.200 3.895 1.00 0.00 N > ATOM 114 CA ALA A 12 2.413 13.543 5.188 1.00 0.00 C > ATOM 115 C ALA A 12 3.486 13.984 6.175 1.00 0.00 C > ATOM 116 O ALA A 12 3.275 14.904 6.965 1.00 0.00 O > ATOM 117 CB ALA A 12 1.633 12.363 5.748 1.00 0.00 C > ATOM 118 H ALA A 12 2.912 12.253 3.555 1.00 0.00 H > ATOM 119 HA ALA A 12 1.730 14.380 5.041 1.00 0.00 H > ATOM 120 1HB ALA A 12 1.205 12.634 6.713 1.00 0.00 H > ATOM 121 2HB ALA A 12 0.832 12.096 5.058 1.00 0.00 H > ATOM 122 3HB ALA A 12 2.301 11.512 5.874 1.00 0.00 H > ATOM 123 N ALA A 13 4.637 13.323 6.124 1.00 0.00 N > ATOM 124 CA ALA A 13 5.674 13.511 7.132 1.00 0.00 C > ATOM 125 C ALA A 13 6.789 14.411 6.614 1.00 0.00 C > ATOM 126 O ALA A 13 7.843 14.530 7.238 1.00 0.00 O > ATOM 127 CB ALA A 13 6.238 12.167 7.568 1.00 0.00 C > ATOM 128 H ALA A 13 4.799 12.674 5.367 1.00 0.00 H > ATOM 129 HA ALA A 13 5.222 14.002 7.994 1.00 0.00 H > ATOM 130 1HB ALA A 13 7.011 12.324 8.321 1.00 0.00 H > ATOM 131 2HB ALA A 13 5.439 11.557 7.990 1.00 0.00 H > ATOM 132 3HB ALA A 13 6.668 11.657 6.708 1.00 0.00 H > ATOM 133 N ALA A 14 6.550 15.042 5.470 1.00 0.00 N > ATOM 134 CA ALA A 14 7.546 15.907 4.850 1.00 0.00 C > ATOM 135 C ALA A 14 6.939 17.245 4.445 1.00 0.00 C > ATOM 136 O ALA A 14 7.628 18.264 4.408 1.00 0.00 O > ATOM 137 CB ALA A 14 8.165 15.221 3.641 1.00 0.00 C > ATOM 138 H ALA A 14 5.655 14.920 5.018 1.00 0.00 H > ATOM 139 HA ALA A 14 8.328 16.104 5.583 1.00 0.00 H > ATOM 140 1HB ALA A 14 8.907 15.879 3.189 1.00 0.00 H > ATOM 141 2HB ALA A 14 8.646 14.295 3.955 1.00 0.00 H > ATOM 142 3HB ALA A 14 7.388 14.996 2.912 1.00 0.00 H > ATOM 143 N ALA A 15 5.645 17.234 4.143 1.00 0.00 N > ATOM 144 CA ALA A 15 4.941 18.448 3.747 1.00 0.00 C > ATOM 145 C ALA A 15 3.879 18.827 4.771 1.00 0.00 C > ATOM 146 O ALA A 15 3.822 19.970 5.227 1.00 0.00 O > ATOM 147 CB ALA A 15 4.312 18.272 2.373 1.00 0.00 C > ATOM 148 H ALA A 15 5.136 16.363 4.188 1.00 0.00 H > ATOM 149 HA ALA A 15 5.666 19.261 3.702 1.00 0.00 H > ATOM 150 1HB ALA A 15 3.789 19.186 2.092 1.00 0.00 H > ATOM 151 2HB ALA A 15 5.090 18.058 1.641 1.00 0.00 H > ATOM 152 3HB ALA A 15 3.604 17.444 2.401 1.00 0.00 H > ATOM 153 N ALA A 16 3.039 17.863 5.130 1.00 0.00 N > ATOM 154 CA ALA A 16 1.966 18.098 6.089 1.00 0.00 C > ATOM 155 C ALA A 16 2.521 18.364 7.482 1.00 0.00 C > ATOM 156 O ALA A 16 2.093 19.295 8.164 1.00 0.00 O > ATOM 157 CB ALA A 16 1.011 16.914 6.116 1.00 0.00 C > ATOM 158 H ALA A 16 3.146 16.942 4.728 1.00 0.00 H > ATOM 159 HA ALA A 16 1.418 18.986 5.773 1.00 0.00 H > ATOM 160 1HB ALA A 16 0.215 17.105 6.837 1.00 0.00 H > ATOM 161 2HB ALA A 16 0.577 16.773 5.126 1.00 0.00 H > ATOM 162 3HB ALA A 16 1.554 16.016 6.406 1.00 0.00 H > ATOM 163 N ALA A 17 3.476 17.540 7.900 1.00 0.00 N > ATOM 164 CA ALA A 17 4.130 17.717 9.191 1.00 0.00 C > ATOM 165 C ALA A 17 4.968 18.989 9.213 1.00 0.00 C > ATOM 166 O ALA A 17 5.032 19.684 10.227 1.00 0.00 O > ATOM 167 CB ALA A 17 4.995 16.508 9.517 1.00 0.00 C > ATOM 168 H ALA A 17 3.755 16.770 7.308 1.00 0.00 H > ATOM 169 HA ALA A 17 3.356 17.813 9.952 1.00 0.00 H > ATOM 170 1HB ALA A 17 5.477 16.656 10.484 1.00 0.00 H > ATOM 171 2HB ALA A 17 4.371 15.615 9.555 1.00 0.00 H > ATOM 172 3HB ALA A 17 5.755 16.387 8.747 1.00 0.00 H > ATOM 173 N ALA A 18 5.610 19.288 8.089 1.00 0.00 N > ATOM 174 CA ALA A 18 6.540 20.409 8.013 1.00 0.00 C > ATOM 175 C ALA A 18 5.797 21.733 7.893 1.00 0.00 C > ATOM 176 O ALA A 18 5.917 22.604 8.756 1.00 0.00 O > ATOM 177 CB ALA A 18 7.492 20.228 6.840 1.00 0.00 C > ATOM 178 H ALA A 18 5.450 18.725 7.266 1.00 0.00 H > ATOM 179 HA ALA A 18 7.118 20.432 8.937 1.00 0.00 H > ATOM 180 1HB ALA A 18 8.180 21.073 6.796 1.00 0.00 H > ATOM 181 2HB ALA A 18 8.058 19.306 6.969 1.00 0.00 H > ATOM 182 3HB ALA A 18 6.922 20.177 5.913 1.00 0.00 H > ATOM 183 N ALA A 19 5.029 21.881 6.819 1.00 0.00 N > ATOM 184 CA ALA A 19 4.417 23.161 6.484 1.00 0.00 C > ATOM 185 C ALA A 19 3.029 23.286 7.100 1.00 0.00 C > ATOM 186 O ALA A 19 2.670 24.333 7.638 1.00 0.00 O > ATOM 187 CB ALA A 19 4.344 23.334 4.974 1.00 0.00 C > ATOM 188 H ALA A 19 4.865 21.085 6.219 1.00 0.00 H > ATOM 189 HA ALA A 19 5.040 23.953 6.901 1.00 0.00 H > ATOM 190 1HB ALA A 19 3.885 24.295 4.740 1.00 0.00 H > ATOM 191 2HB ALA A 19 5.349 23.301 4.555 1.00 0.00 H > ATOM 192 3HB ALA A 19 3.746 22.532 4.545 1.00 0.00 H > ATOM 193 N ALA A 20 2.252 22.211 7.017 1.00 0.00 N > ATOM 194 CA ALA A 20 0.845 22.252 7.396 1.00 0.00 C > ATOM 195 C ALA A 20 0.663 21.926 8.873 1.00 0.00 C > ATOM 196 O ALA A 20 -0.450 21.667 9.329 1.00 0.00 O > ATOM 197 CB ALA A 20 0.037 21.290 6.539 1.00 0.00 C > ATOM 198 H ALA A 20 2.647 21.343 6.682 1.00 0.00 H > ATOM 199 HA ALA A 20 0.479 23.266 7.231 1.00 0.00 H > ATOM 200 1HB ALA A 20 -1.012 21.332 6.834 1.00 0.00 H > ATOM 201 2HB ALA A 20 0.130 21.571 5.490 1.00 0.00 H > ATOM 202 3HB ALA A 20 0.412 20.277 6.677 1.00 0.00 H > ATOM 203 N ALA A 21 1.764 21.940 9.617 1.00 0.00 N > ATOM 204 CA ALA A 21 1.730 21.635 11.042 1.00 0.00 C > ATOM 205 C ALA A 21 2.693 22.523 11.819 1.00 0.00 C > ATOM 206 O ALA A 21 2.371 23.004 12.905 1.00 0.00 O > ATOM 207 CB ALA A 21 2.056 20.167 11.278 1.00 0.00 C > ATOM 208 H ALA A 21 2.648 22.168 9.184 1.00 0.00 H > ATOM 209 HA ALA A 21 0.723 21.836 11.407 1.00 0.00 H > ATOM 210 1HB ALA A 21 2.026 19.955 12.347 1.00 0.00 H > ATOM 211 2HB ALA A 21 1.324 19.545 10.764 1.00 0.00 H > ATOM 212 3HB ALA A 21 3.051 19.950 10.893 1.00 0.00 H > ATOM 213 N ALA A 22 3.878 22.737 11.256 1.00 0.00 N > ATOM 214 CA ALA A 22 4.919 23.504 11.929 1.00 0.00 C > ATOM 215 C ALA A 22 4.962 24.939 11.420 1.00 0.00 C > ATOM 216 O ALA A 22 4.750 25.884 12.180 1.00 0.00 O > ATOM 217 CB ALA A 22 6.273 22.836 11.743 1.00 0.00 C > ATOM 218 H ALA A 22 4.061 22.358 10.338 1.00 0.00 H > ATOM 219 HA ALA A 22 4.683 23.533 12.993 1.00 0.00 H > ATOM 220 1HB ALA A 22 7.040 23.420 12.251 1.00 0.00 H > ATOM 221 2HB ALA A 22 6.244 21.831 12.164 1.00 0.00 H > ATOM 222 3HB ALA A 22 6.507 22.777 10.681 1.00 0.00 H > ATOM 223 N ALA A 23 5.239 25.096 10.130 1.00 0.00 N > ATOM 224 CA ALA A 23 5.370 26.419 9.531 1.00 0.00 C > ATOM 225 C ALA A 23 4.063 27.196 9.619 1.00 0.00 C > ATOM 226 O ALA A 23 4.057 28.385 9.939 1.00 0.00 O > ATOM 227 CB ALA A 23 5.819 26.301 8.081 1.00 0.00 C > ATOM 228 H ALA A 23 5.361 24.278 9.550 1.00 0.00 H > ATOM 229 HA ALA A 23 6.126 26.970 10.090 1.00 0.00 H > ATOM 230 1HB ALA A 23 5.912 27.296 7.647 1.00 0.00 H > ATOM 231 2HB ALA A 23 6.783 25.794 8.039 1.00 0.00 H > ATOM 232 3HB ALA A 23 5.083 25.728 7.519 1.00 0.00 H > ATOM 233 N ALA A 24 2.957 26.518 9.333 1.00 0.00 N > ATOM 234 CA ALA A 24 1.637 27.129 9.430 1.00 0.00 C > ATOM 235 C ALA A 24 0.741 26.357 10.390 1.00 0.00 C > ATOM 236 O ALA A 24 0.882 25.144 10.546 1.00 0.00 O > ATOM 237 OXT ALA A 24 -0.114 26.931 11.005 1.00 0.00 O > ATOM 238 CB ALA A 24 0.990 27.214 8.055 1.00 0.00 C > ATOM 239 H ALA A 24 3.032 25.554 9.041 1.00 0.00 H > ATOM 240 HA ALA A 24 1.759 28.138 9.825 1.00 0.00 H > ATOM 241 1HB ALA A 24 0.005 27.673 8.144 1.00 0.00 H > ATOM 242 2HB ALA A 24 1.614 27.818 7.396 1.00 0.00 H > ATOM 243 3HB ALA A 24 0.887 26.213 7.640 1.00 0.00 H 526,550c526,550 < pose -72.4981 16.3424 39.6868 0.02332 0.63469 0 -5.51429 -6.49404 0 0 0 3.04765 3.50729 0 -1.66065 0 18.5698 -4.35514 < ALA:NtermProteinFull_1 -1.83286 0.40407 1.34826 0.00105 0.27369 0 0 0 0 0 0 0 0.16115 0 0 0 0.77374 1.1291 < ALA_2 -2.84538 0.70397 1.52272 0.00105 0.09163 0 0 0 0 0 0 -0.35172 0.07166 0 -0.11407 0 0.77374 -0.14641 < ALA_3 -2.6014 1.30149 1.5667 0.00096 0.20224 0 0 0 0 0 0 -0.25118 0.07307 0 -0.23434 0 0.77374 0.83129 < ALA_4 -2.86693 0.46105 1.53392 0.00079 0.25574 0 0 0 0 0 0 0.20486 0.18279 0 0.11124 0 0.77374 0.6572 < ALA_5 -2.50543 0.38416 1.24417 0.0009 0.18177 0 0 0 0 0 0 -0.11593 0.20332 0 -0.14794 0 0.77374 0.01876 < ALA_6 -3.91733 0.49675 2.09107 0.00068 -0.47279 0 0 0 0 0 0 0.50899 0.30442 0 0.17469 0 0.77374 -0.03978 < ALA_7 -3.46442 1.27186 1.79225 0.00095 -0.206 0 0 0 0 0 0 -0.29534 0.09444 0 -0.2393 0 0.77374 -0.2718 < ALA_8 -3.11146 0.49871 1.4028 0.00152 0.03881 0 0 0 0 0 0 -0.13436 0.08343 0 0.06339 0 0.77374 -0.38341 < ALA_9 -4.06649 0.674 2.17922 0.00068 0.13571 0 0 0 0 0 0 0.60336 0.01522 0 -0.34347 0 0.77374 -0.02804 < ALA_10 -2.30443 1.00242 1.192 0.00099 0.05771 0 0 0 0 0 0 -0.3464 0.0104 0 -0.13429 0 0.77374 0.25213 < ALA_11 -3.99926 0.58213 2.16085 0.0007 -0.40454 0 0 0 0 0 0 0.65911 0.42111 0 -0.09636 0 0.77374 0.09747 < ALA_12 -3.80647 0.85434 1.87207 0.00094 -0.24225 0 0 0 0 0 0 -0.25398 0.5249 0 -0.23952 0 0.77374 -0.51624 < ALA_13 -2.80299 0.43165 1.28632 0.0018 0.01577 0 0 0 0 0 0 0.00511 0.01601 0 0.29614 0 0.77374 0.02355 < ALA_14 -2.84278 1.0571 1.48258 0.00078 0.18881 0 0 0 0 0 0 0.68632 0.00083 0 -0.01868 0 0.77374 1.32869 < ALA_15 -3.42699 0.21023 1.93656 0.00068 -0.25296 0 0 0 0 0 0 0.50022 0.00412 0 0.13122 0 0.77374 -0.12319 < ALA_16 -3.82972 1.03105 1.99507 0.0009 0.16783 0 0 0 0 0 0 -0.08802 0.03475 0 -0.12926 0 0.77374 -0.04366 < ALA_17 -3.20695 0.60277 1.62191 0.00093 0.03606 0 0 0 0 0 0 -0.25855 0.17671 0 -0.17444 0 0.77374 -0.4278 < ALA_18 -3.53116 0.9287 1.89683 0.00083 -0.16226 0 0 0 0 0 0 0.35486 0.49169 0 0.01461 0 0.77374 0.76784 < ALA_19 -3.55014 0.71135 1.96098 0.00079 -0.20088 0 0 0 0 0 0 0.22738 0.44008 0 0.10003 0 0.77374 0.46332 < ALA_20 -2.4855 0.45134 1.35004 0.00203 -0.05193 0 0 0 0 0 0 0.05246 0.00079 0 0.06694 0 0.77374 0.15991 < ALA_21 -2.85678 0.9814 1.73022 0.00074 0.25514 0 0 0 0 0 0 0.88804 0.09589 0 -0.46871 0 0.77374 1.39968 < ALA_22 -2.41516 0.86954 1.50746 0.00072 0.42781 0 0 0 0 0 0 0.6299 0.06734 0 -0.07012 0 0.77374 1.79123 < ALA_23 -1.81849 0.31124 0.94929 0.00092 0.14949 0 0 0 0 0 0 -0.17748 0.03315 0 -0.20841 0 0.77374 0.01346 < ALA:CtermProteinFull_24 -2.40954 0.12109 2.0635 0.00099 0.1501 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.69989 --- > pose -72.6323 16.4611 39.7637 0.02332 0.61708 0 -5.49896 -6.48205 0 0 0 3.05541 3.53724 0 -1.64892 0 18.5698 -4.23452 > ALA:NtermProteinFull_1 -1.83308 0.38503 1.34784 0.00105 0.2697 0 0 0 0 0 0 0 0.16291 0 0 0 0.77374 1.10719 > ALA_2 -2.85767 0.7265 1.52664 0.00104 0.09046 0 0 0 0 0 0 -0.35603 0.08115 0 -0.11172 0 0.77374 -0.1259 > ALA_3 -2.59483 1.21348 1.56268 0.00096 0.2014 0 0 0 0 0 0 -0.24634 0.07557 0 -0.2314 0 0.77374 0.75526 > ALA_4 -2.87953 0.47353 1.5405 0.00078 0.26189 0 0 0 0 0 0 0.21238 0.18554 0 0.11865 0 0.77374 0.68749 > ALA_5 -2.50013 0.39602 1.24101 0.00091 0.18104 0 0 0 0 0 0 -0.12009 0.19774 0 -0.15327 0 0.77374 0.01696 > ALA_6 -3.9095 0.50023 2.08817 0.00068 -0.47436 0 0 0 0 0 0 0.51042 0.33023 0 0.17741 0 0.77374 -0.00296 > ALA_7 -3.47298 1.21097 1.79838 0.00095 -0.21024 0 0 0 0 0 0 -0.29684 0.0848 0 -0.23747 0 0.77374 -0.34869 > ALA_8 -3.11237 0.4969 1.40372 0.00153 0.03724 0 0 0 0 0 0 -0.13384 0.0795 0 0.06036 0 0.77374 -0.39321 > ALA_9 -4.07031 0.67547 2.18296 0.00068 0.13353 0 0 0 0 0 0 0.59943 0.01438 0 -0.33764 0 0.77374 -0.02777 > ALA_10 -2.3008 1.03497 1.19036 0.00099 0.05189 0 0 0 0 0 0 -0.347 0.00697 0 -0.13824 0 0.77374 0.27289 > ALA_11 -3.99484 0.58357 2.15706 0.0007 -0.39943 0 0 0 0 0 0 0.65736 0.43464 0 -0.10027 0 0.77374 0.11253 > ALA_12 -3.79883 0.82824 1.86728 0.00094 -0.2436 0 0 0 0 0 0 -0.2568 0.50124 0 -0.23676 0 0.77374 -0.56455 > ALA_13 -2.80271 0.42414 1.28487 0.00181 0.01692 0 0 0 0 0 0 0.00931 0.01397 0 0.30012 0 0.77374 0.02218 > ALA_14 -2.84708 1.08019 1.48399 0.00078 0.19057 0 0 0 0 0 0 0.68343 0.00066 0 -0.02214 0 0.77374 1.34414 > ALA_15 -3.4396 0.21651 1.94429 0.00068 -0.25243 0 0 0 0 0 0 0.50538 0.0039 0 0.13657 0 0.77374 -0.11095 > ALA_16 -3.82804 1.00531 1.99481 0.0009 0.17024 0 0 0 0 0 0 -0.08684 0.04206 0 -0.13021 0 0.77374 -0.05803 > ALA_17 -3.22223 0.62034 1.63098 0.00093 0.03688 0 0 0 0 0 0 -0.2515 0.19757 0 -0.18384 0 0.77374 -0.39714 > ALA_18 -3.53715 1.03715 1.89962 0.00083 -0.16073 0 0 0 0 0 0 0.35722 0.49165 0 0.00853 0 0.77374 0.87088 > ALA_19 -3.55282 0.70021 1.95936 0.00079 -0.2103 0 0 0 0 0 0 0.22633 0.46309 0 0.10271 0 0.77374 0.46311 > ALA_20 -2.49698 0.4428 1.3516 0.00202 -0.05445 0 0 0 0 0 0 0.04556 0.00147 0 0.06548 0 0.77374 0.13124 > ALA_21 -2.88325 1.00045 1.75341 0.00074 0.25829 0 0 0 0 0 0 0.89479 0.08106 0 -0.46795 0 0.77374 1.41128 > ALA_22 -2.43933 0.98283 1.52108 0.00072 0.42819 0 0 0 0 0 0 0.62582 0.05046 0 -0.05929 0 0.77374 1.88424 > ALA_23 -1.83182 0.30614 0.95818 0.00092 0.15004 0 0 0 0 0 0 -0.17675 0.03667 0 -0.20853 0 0.77374 0.00859 > ALA:CtermProteinFull_24 -2.42642 0.12014 2.07494 0.00099 0.14433 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.68773 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0008.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0008.pdb 13c13 < ATOM 4 O ALA A 1 1.258 2.387 0.127 1.00 0.00 O --- > ATOM 4 O ALA A 1 1.258 2.387 0.128 1.00 0.00 O 23,252c23,252 < ATOM 14 CA ALA A 2 3.980 2.841 -0.145 1.00 0.00 C < ATOM 15 C ALA A 2 5.423 2.731 -0.621 1.00 0.00 C < ATOM 16 O ALA A 2 5.871 3.510 -1.462 1.00 0.00 O < ATOM 17 CB ALA A 2 3.927 3.463 1.242 1.00 0.00 C < ATOM 18 H ALA A 2 3.885 0.706 -0.254 1.00 0.00 H < ATOM 19 HA ALA A 2 3.447 3.488 -0.843 1.00 0.00 H < ATOM 20 1HB ALA A 2 4.421 4.435 1.225 1.00 0.00 H < ATOM 21 2HB ALA A 2 2.887 3.590 1.545 1.00 0.00 H < ATOM 22 3HB ALA A 2 4.434 2.812 1.952 1.00 0.00 H < ATOM 23 N ALA A 3 6.147 1.758 -0.077 1.00 0.00 N < ATOM 24 CA ALA A 3 7.534 1.527 -0.464 1.00 0.00 C < ATOM 25 C ALA A 3 7.714 0.139 -1.065 1.00 0.00 C < ATOM 26 O ALA A 3 8.772 -0.475 -0.926 1.00 0.00 O < ATOM 27 CB ALA A 3 8.455 1.709 0.733 1.00 0.00 C < ATOM 28 H ALA A 3 5.726 1.163 0.622 1.00 0.00 H < ATOM 29 HA ALA A 3 7.798 2.258 -1.228 1.00 0.00 H < ATOM 30 1HB ALA A 3 9.487 1.533 0.428 1.00 0.00 H < ATOM 31 2HB ALA A 3 8.358 2.725 1.116 1.00 0.00 H < ATOM 32 3HB ALA A 3 8.182 1.000 1.513 1.00 0.00 H < ATOM 33 N ALA A 4 6.675 -0.351 -1.733 1.00 0.00 N < ATOM 34 CA ALA A 4 6.710 -1.675 -2.342 1.00 0.00 C < ATOM 35 C ALA A 4 7.812 -1.770 -3.389 1.00 0.00 C < ATOM 36 O ALA A 4 8.392 -2.836 -3.599 1.00 0.00 O < ATOM 37 CB ALA A 4 5.361 -2.010 -2.961 1.00 0.00 C < ATOM 38 H ALA A 4 5.839 0.209 -1.821 1.00 0.00 H < ATOM 39 HA ALA A 4 6.930 -2.402 -1.559 1.00 0.00 H < ATOM 40 1HB ALA A 4 5.404 -3.002 -3.411 1.00 0.00 H < ATOM 41 2HB ALA A 4 4.592 -1.995 -2.188 1.00 0.00 H < ATOM 42 3HB ALA A 4 5.120 -1.274 -3.726 1.00 0.00 H < ATOM 43 N ALA A 5 8.097 -0.650 -4.045 1.00 0.00 N < ATOM 44 CA ALA A 5 9.155 -0.596 -5.046 1.00 0.00 C < ATOM 45 C ALA A 5 10.261 0.364 -4.627 1.00 0.00 C < ATOM 46 O ALA A 5 10.888 1.009 -5.467 1.00 0.00 O < ATOM 47 CB ALA A 5 8.586 -0.190 -6.397 1.00 0.00 C < ATOM 48 H ALA A 5 7.566 0.186 -3.844 1.00 0.00 H < ATOM 49 HA ALA A 5 9.592 -1.591 -5.131 1.00 0.00 H < ATOM 50 1HB ALA A 5 9.388 -0.154 -7.134 1.00 0.00 H < ATOM 51 2HB ALA A 5 7.838 -0.918 -6.711 1.00 0.00 H < ATOM 52 3HB ALA A 5 8.124 0.793 -6.316 1.00 0.00 H < ATOM 53 N ALA A 6 10.497 0.454 -3.322 1.00 0.00 N < ATOM 54 CA ALA A 6 11.562 1.297 -2.793 1.00 0.00 C < ATOM 55 C ALA A 6 12.695 0.456 -2.218 1.00 0.00 C < ATOM 56 O ALA A 6 13.625 0.079 -2.932 1.00 0.00 O < ATOM 57 CB ALA A 6 11.014 2.241 -1.732 1.00 0.00 C < ATOM 58 H ALA A 6 9.923 -0.075 -2.681 1.00 0.00 H < ATOM 59 HA ALA A 6 11.968 1.887 -3.615 1.00 0.00 H < ATOM 60 1HB ALA A 6 11.821 2.863 -1.346 1.00 0.00 H < ATOM 61 2HB ALA A 6 10.245 2.875 -2.173 1.00 0.00 H < ATOM 62 3HB ALA A 6 10.582 1.661 -0.918 1.00 0.00 H < ATOM 63 N ALA A 7 12.612 0.166 -0.924 1.00 0.00 N < ATOM 64 CA ALA A 7 13.622 -0.645 -0.255 1.00 0.00 C < ATOM 65 C ALA A 7 13.025 -1.411 0.918 1.00 0.00 C < ATOM 66 O ALA A 7 13.657 -2.312 1.470 1.00 0.00 O < ATOM 67 CB ALA A 7 14.776 0.229 0.216 1.00 0.00 C < ATOM 68 H ALA A 7 11.829 0.515 -0.391 1.00 0.00 H < ATOM 69 HA ALA A 7 14.001 -1.374 -0.972 1.00 0.00 H < ATOM 70 1HB ALA A 7 15.522 -0.391 0.714 1.00 0.00 H < ATOM 71 2HB ALA A 7 15.230 0.725 -0.642 1.00 0.00 H < ATOM 72 3HB ALA A 7 14.404 0.978 0.913 1.00 0.00 H < ATOM 73 N ALA A 8 11.804 -1.047 1.296 1.00 0.00 N < ATOM 74 CA ALA A 8 11.096 -1.738 2.367 1.00 0.00 C < ATOM 75 C ALA A 8 10.789 -3.180 1.985 1.00 0.00 C < ATOM 76 O ALA A 8 10.959 -4.095 2.790 1.00 0.00 O < ATOM 77 CB ALA A 8 9.813 -0.998 2.717 1.00 0.00 C < ATOM 78 H ALA A 8 11.355 -0.273 0.829 1.00 0.00 H < ATOM 79 HA ALA A 8 11.743 -1.755 3.245 1.00 0.00 H < ATOM 80 1HB ALA A 8 9.296 -1.526 3.518 1.00 0.00 H < ATOM 81 2HB ALA A 8 10.053 0.013 3.044 1.00 0.00 H < ATOM 82 3HB ALA A 8 9.170 -0.952 1.839 1.00 0.00 H < ATOM 83 N ALA A 9 10.337 -3.376 0.751 1.00 0.00 N < ATOM 84 CA ALA A 9 10.074 -4.714 0.235 1.00 0.00 C < ATOM 85 C ALA A 9 11.354 -5.535 0.157 1.00 0.00 C < ATOM 86 O ALA A 9 11.349 -6.737 0.422 1.00 0.00 O < ATOM 87 CB ALA A 9 9.413 -4.634 -1.133 1.00 0.00 C < ATOM 88 H ALA A 9 10.170 -2.577 0.156 1.00 0.00 H < ATOM 89 HA ALA A 9 9.397 -5.216 0.926 1.00 0.00 H < ATOM 90 1HB ALA A 9 9.223 -5.640 -1.505 1.00 0.00 H < ATOM 91 2HB ALA A 9 8.469 -4.094 -1.050 1.00 0.00 H < ATOM 92 3HB ALA A 9 10.071 -4.110 -1.824 1.00 0.00 H < ATOM 93 N ALA A 10 12.451 -4.879 -0.209 1.00 0.00 N < ATOM 94 CA ALA A 10 13.758 -5.525 -0.233 1.00 0.00 C < ATOM 95 C ALA A 10 14.166 -5.994 1.158 1.00 0.00 C < ATOM 96 O ALA A 10 14.681 -7.099 1.325 1.00 0.00 O < ATOM 97 CB ALA A 10 14.805 -4.579 -0.801 1.00 0.00 C < ATOM 98 H ALA A 10 12.377 -3.908 -0.477 1.00 0.00 H < ATOM 99 HA ALA A 10 13.690 -6.404 -0.874 1.00 0.00 H < ATOM 100 1HB ALA A 10 15.776 -5.076 -0.813 1.00 0.00 H < ATOM 101 2HB ALA A 10 14.529 -4.299 -1.818 1.00 0.00 H < ATOM 102 3HB ALA A 10 14.863 -3.686 -0.182 1.00 0.00 H < ATOM 103 N ALA A 11 13.934 -5.146 2.154 1.00 0.00 N < ATOM 104 CA ALA A 11 14.208 -5.500 3.542 1.00 0.00 C < ATOM 105 C ALA A 11 13.347 -6.674 3.991 1.00 0.00 C < ATOM 106 O ALA A 11 13.804 -7.542 4.736 1.00 0.00 O < ATOM 107 CB ALA A 11 13.982 -4.301 4.450 1.00 0.00 C < ATOM 108 H ALA A 11 13.557 -4.232 1.945 1.00 0.00 H < ATOM 109 HA ALA A 11 15.252 -5.805 3.613 1.00 0.00 H < ATOM 110 1HB ALA A 11 14.191 -4.581 5.482 1.00 0.00 H < ATOM 111 2HB ALA A 11 14.646 -3.489 4.153 1.00 0.00 H < ATOM 112 3HB ALA A 11 12.947 -3.971 4.366 1.00 0.00 H < ATOM 113 N ALA A 12 12.100 -6.696 3.533 1.00 0.00 N < ATOM 114 CA ALA A 12 11.203 -7.812 3.808 1.00 0.00 C < ATOM 115 C ALA A 12 11.737 -9.108 3.212 1.00 0.00 C < ATOM 116 O ALA A 12 11.677 -10.163 3.842 1.00 0.00 O < ATOM 117 CB ALA A 12 9.810 -7.516 3.270 1.00 0.00 C < ATOM 118 H ALA A 12 11.765 -5.919 2.981 1.00 0.00 H < ATOM 119 HA ALA A 12 11.144 -7.941 4.889 1.00 0.00 H < ATOM 120 1HB ALA A 12 9.152 -8.358 3.483 1.00 0.00 H < ATOM 121 2HB ALA A 12 9.418 -6.619 3.749 1.00 0.00 H < ATOM 122 3HB ALA A 12 9.862 -7.359 2.194 1.00 0.00 H < ATOM 123 N ALA A 13 12.259 -9.021 1.993 1.00 0.00 N < ATOM 124 CA ALA A 13 12.856 -10.175 1.332 1.00 0.00 C < ATOM 125 C ALA A 13 14.163 -10.579 2.002 1.00 0.00 C < ATOM 126 O ALA A 13 14.535 -11.753 2.002 1.00 0.00 O < ATOM 127 CB ALA A 13 13.087 -9.880 -0.143 1.00 0.00 C < ATOM 128 H ALA A 13 12.241 -8.133 1.512 1.00 0.00 H < ATOM 129 HA ALA A 13 12.163 -11.012 1.420 1.00 0.00 H < ATOM 130 1HB ALA A 13 13.533 -10.751 -0.623 1.00 0.00 H < ATOM 131 2HB ALA A 13 12.135 -9.650 -0.622 1.00 0.00 H < ATOM 132 3HB ALA A 13 13.757 -9.028 -0.243 1.00 0.00 H < ATOM 133 N ALA A 14 14.856 -9.600 2.572 1.00 0.00 N < ATOM 134 CA ALA A 14 16.144 -9.845 3.212 1.00 0.00 C < ATOM 135 C ALA A 14 15.983 -10.050 4.712 1.00 0.00 C < ATOM 136 O ALA A 14 15.934 -11.183 5.192 1.00 0.00 O < ATOM 137 CB ALA A 14 17.100 -8.694 2.934 1.00 0.00 C < ATOM 138 H ALA A 14 14.482 -8.662 2.563 1.00 0.00 H < ATOM 139 HA ALA A 14 16.562 -10.760 2.792 1.00 0.00 H < ATOM 140 1HB ALA A 14 18.057 -8.891 3.418 1.00 0.00 H < ATOM 141 2HB ALA A 14 17.250 -8.597 1.859 1.00 0.00 H < ATOM 142 3HB ALA A 14 16.679 -7.769 3.327 1.00 0.00 H < ATOM 143 N ALA A 15 15.903 -8.948 5.450 1.00 0.00 N < ATOM 144 CA ALA A 15 15.985 -8.992 6.905 1.00 0.00 C < ATOM 145 C ALA A 15 14.890 -9.873 7.492 1.00 0.00 C < ATOM 146 O ALA A 15 15.128 -10.634 8.430 1.00 0.00 O < ATOM 147 CB ALA A 15 15.900 -7.587 7.483 1.00 0.00 C < ATOM 148 H ALA A 15 15.782 -8.056 4.991 1.00 0.00 H < ATOM 149 HA ALA A 15 16.946 -9.428 7.177 1.00 0.00 H < ATOM 150 1HB ALA A 15 15.963 -7.637 8.570 1.00 0.00 H < ATOM 151 2HB ALA A 15 16.724 -6.985 7.099 1.00 0.00 H < ATOM 152 3HB ALA A 15 14.954 -7.132 7.195 1.00 0.00 H < ATOM 153 N ALA A 16 13.689 -9.766 6.934 1.00 0.00 N < ATOM 154 CA ALA A 16 12.512 -10.395 7.522 1.00 0.00 C < ATOM 155 C ALA A 16 12.343 -11.824 7.023 1.00 0.00 C < ATOM 156 O ALA A 16 11.456 -12.548 7.473 1.00 0.00 O < ATOM 157 CB ALA A 16 11.265 -9.577 7.216 1.00 0.00 C < ATOM 158 H ALA A 16 13.588 -9.235 6.081 1.00 0.00 H < ATOM 159 HA ALA A 16 12.653 -10.433 8.603 1.00 0.00 H < ATOM 160 1HB ALA A 16 10.395 -10.059 7.662 1.00 0.00 H < ATOM 161 2HB ALA A 16 11.377 -8.575 7.631 1.00 0.00 H < ATOM 162 3HB ALA A 16 11.130 -9.510 6.138 1.00 0.00 H < ATOM 163 N ALA A 17 13.201 -12.224 6.089 1.00 0.00 N < ATOM 164 CA ALA A 17 13.105 -13.543 5.476 1.00 0.00 C < ATOM 165 C ALA A 17 14.464 -14.228 5.428 1.00 0.00 C < ATOM 166 O ALA A 17 14.687 -15.234 6.101 1.00 0.00 O < ATOM 167 CB ALA A 17 12.517 -13.435 4.076 1.00 0.00 C < ATOM 168 H ALA A 17 13.938 -11.598 5.798 1.00 0.00 H < ATOM 169 HA ALA A 17 12.444 -14.155 6.090 1.00 0.00 H < ATOM 170 1HB ALA A 17 12.452 -14.428 3.631 1.00 0.00 H < ATOM 171 2HB ALA A 17 11.521 -12.996 4.133 1.00 0.00 H < ATOM 172 3HB ALA A 17 13.156 -12.803 3.462 1.00 0.00 H < ATOM 173 N ALA A 18 15.371 -13.677 4.628 1.00 0.00 N < ATOM 174 CA ALA A 18 16.683 -14.280 4.427 1.00 0.00 C < ATOM 175 C ALA A 18 17.466 -14.343 5.733 1.00 0.00 C < ATOM 176 O ALA A 18 18.074 -15.364 6.054 1.00 0.00 O < ATOM 177 CB ALA A 18 17.467 -13.506 3.377 1.00 0.00 C < ATOM 178 H ALA A 18 15.145 -12.818 4.147 1.00 0.00 H < ATOM 179 HA ALA A 18 16.536 -15.301 4.076 1.00 0.00 H < ATOM 180 1HB ALA A 18 18.444 -13.968 3.239 1.00 0.00 H < ATOM 181 2HB ALA A 18 16.922 -13.519 2.433 1.00 0.00 H < ATOM 182 3HB ALA A 18 17.597 -12.476 3.707 1.00 0.00 H < ATOM 183 N ALA A 19 17.447 -13.245 6.481 1.00 0.00 N < ATOM 184 CA ALA A 19 18.176 -13.165 7.742 1.00 0.00 C < ATOM 185 C ALA A 19 17.391 -13.815 8.874 1.00 0.00 C < ATOM 186 O ALA A 19 17.971 -14.323 9.833 1.00 0.00 O < ATOM 187 CB ALA A 19 18.491 -11.716 8.081 1.00 0.00 C < ATOM 188 H ALA A 19 16.914 -12.446 6.170 1.00 0.00 H < ATOM 189 HA ALA A 19 19.111 -13.712 7.627 1.00 0.00 H < ATOM 190 1HB ALA A 19 19.035 -11.672 9.024 1.00 0.00 H < ATOM 191 2HB ALA A 19 19.102 -11.282 7.289 1.00 0.00 H < ATOM 192 3HB ALA A 19 17.562 -11.154 8.171 1.00 0.00 H < ATOM 193 N ALA A 20 16.067 -13.796 8.757 1.00 0.00 N < ATOM 194 CA ALA A 20 15.196 -14.261 9.830 1.00 0.00 C < ATOM 195 C ALA A 20 15.020 -15.773 9.780 1.00 0.00 C < ATOM 196 O ALA A 20 14.680 -16.401 10.783 1.00 0.00 O < ATOM 197 CB ALA A 20 13.844 -13.568 9.752 1.00 0.00 C < ATOM 198 H ALA A 20 15.654 -13.450 7.903 1.00 0.00 H < ATOM 199 HA ALA A 20 15.667 -14.010 10.781 1.00 0.00 H < ATOM 200 1HB ALA A 20 13.205 -13.925 10.559 1.00 0.00 H < ATOM 201 2HB ALA A 20 13.980 -12.491 9.847 1.00 0.00 H < ATOM 202 3HB ALA A 20 13.376 -13.790 8.794 1.00 0.00 H < ATOM 203 N ALA A 21 15.254 -16.353 8.608 1.00 0.00 N < ATOM 204 CA ALA A 21 15.006 -17.773 8.393 1.00 0.00 C < ATOM 205 C ALA A 21 16.196 -18.445 7.719 1.00 0.00 C < ATOM 206 O ALA A 21 16.825 -19.334 8.293 1.00 0.00 O < ATOM 207 CB ALA A 21 13.747 -17.970 7.561 1.00 0.00 C < ATOM 208 H ALA A 21 15.613 -15.795 7.846 1.00 0.00 H < ATOM 209 HA ALA A 21 14.863 -18.243 9.366 1.00 0.00 H < ATOM 210 1HB ALA A 21 13.574 -19.036 7.408 1.00 0.00 H < ATOM 211 2HB ALA A 21 12.894 -17.536 8.083 1.00 0.00 H < ATOM 212 3HB ALA A 21 13.868 -17.481 6.596 1.00 0.00 H < ATOM 213 N ALA A 22 16.500 -18.014 6.500 1.00 0.00 N < ATOM 214 CA ALA A 22 17.483 -18.698 5.668 1.00 0.00 C < ATOM 215 C ALA A 22 18.855 -18.702 6.329 1.00 0.00 C < ATOM 216 O ALA A 22 19.593 -19.684 6.243 1.00 0.00 O < ATOM 217 CB ALA A 22 17.558 -18.049 4.294 1.00 0.00 C < ATOM 218 H ALA A 22 16.038 -17.191 6.139 1.00 0.00 H < ATOM 219 HA ALA A 22 17.165 -19.735 5.552 1.00 0.00 H < ATOM 220 1HB ALA A 22 18.296 -18.571 3.685 1.00 0.00 H < ATOM 221 2HB ALA A 22 16.583 -18.106 3.811 1.00 0.00 H < ATOM 222 3HB ALA A 22 17.849 -17.005 4.401 1.00 0.00 H < ATOM 223 N ALA A 23 19.192 -17.599 6.988 1.00 0.00 N < ATOM 224 CA ALA A 23 20.493 -17.457 7.631 1.00 0.00 C < ATOM 225 C ALA A 23 20.411 -17.779 9.117 1.00 0.00 C < ATOM 226 O ALA A 23 21.383 -17.609 9.854 1.00 0.00 O < ATOM 227 CB ALA A 23 21.037 -16.052 7.423 1.00 0.00 C < ATOM 228 H ALA A 23 18.530 -16.838 7.045 1.00 0.00 H < ATOM 229 HA ALA A 23 21.177 -18.172 7.172 1.00 0.00 H < ATOM 230 1HB ALA A 23 22.009 -15.962 7.908 1.00 0.00 H < ATOM 231 2HB ALA A 23 21.146 -15.858 6.355 1.00 0.00 H < ATOM 232 3HB ALA A 23 20.348 -15.328 7.854 1.00 0.00 H < ATOM 233 N ALA A 24 19.245 -18.243 9.553 1.00 0.00 N < ATOM 234 CA ALA A 24 19.008 -18.514 10.966 1.00 0.00 C < ATOM 235 C ALA A 24 19.105 -20.005 11.265 1.00 0.00 C < ATOM 236 O ALA A 24 18.810 -20.839 10.410 1.00 0.00 O < ATOM 237 OXT ALA A 24 19.472 -20.378 12.345 1.00 0.00 O < ATOM 238 CB ALA A 24 17.648 -17.977 11.388 1.00 0.00 C < ATOM 239 H ALA A 24 18.503 -18.413 8.889 1.00 0.00 H < ATOM 240 HA ALA A 24 19.782 -18.007 11.543 1.00 0.00 H < ATOM 241 1HB ALA A 24 17.486 -18.187 12.445 1.00 0.00 H < ATOM 242 2HB ALA A 24 17.615 -16.900 11.223 1.00 0.00 H < ATOM 243 3HB ALA A 24 16.869 -18.458 10.800 1.00 0.00 H --- > ATOM 14 CA ALA A 2 3.981 2.841 -0.137 1.00 0.00 C > ATOM 15 C ALA A 2 5.428 2.730 -0.601 1.00 0.00 C > ATOM 16 O ALA A 2 5.886 3.517 -1.430 1.00 0.00 O > ATOM 17 CB ALA A 2 3.918 3.459 1.252 1.00 0.00 C > ATOM 18 H ALA A 2 3.884 0.706 -0.261 1.00 0.00 H > ATOM 19 HA ALA A 2 3.454 3.490 -0.836 1.00 0.00 H > ATOM 20 1HB ALA A 2 4.412 4.430 1.241 1.00 0.00 H > ATOM 21 2HB ALA A 2 2.876 3.585 1.547 1.00 0.00 H > ATOM 22 3HB ALA A 2 4.418 2.805 1.964 1.00 0.00 H > ATOM 23 N ALA A 3 6.144 1.749 -0.063 1.00 0.00 N > ATOM 24 CA ALA A 3 7.533 1.518 -0.440 1.00 0.00 C > ATOM 25 C ALA A 3 7.714 0.135 -1.053 1.00 0.00 C > ATOM 26 O ALA A 3 8.763 -0.491 -0.897 1.00 0.00 O > ATOM 27 CB ALA A 3 8.445 1.685 0.767 1.00 0.00 C > ATOM 28 H ALA A 3 5.714 1.148 0.626 1.00 0.00 H > ATOM 29 HA ALA A 3 7.806 2.256 -1.194 1.00 0.00 H > ATOM 30 1HB ALA A 3 9.478 1.509 0.469 1.00 0.00 H > ATOM 31 2HB ALA A 3 8.347 2.698 1.158 1.00 0.00 H > ATOM 32 3HB ALA A 3 8.163 0.970 1.537 1.00 0.00 H > ATOM 33 N ALA A 4 6.686 -0.337 -1.750 1.00 0.00 N > ATOM 34 CA ALA A 4 6.711 -1.667 -2.346 1.00 0.00 C > ATOM 35 C ALA A 4 7.836 -1.793 -3.366 1.00 0.00 C > ATOM 36 O ALA A 4 8.417 -2.865 -3.535 1.00 0.00 O > ATOM 37 CB ALA A 4 5.371 -1.983 -2.995 1.00 0.00 C > ATOM 38 H ALA A 4 5.867 0.241 -1.871 1.00 0.00 H > ATOM 39 HA ALA A 4 6.898 -2.391 -1.553 1.00 0.00 H > ATOM 40 1HB ALA A 4 5.406 -2.979 -3.436 1.00 0.00 H > ATOM 41 2HB ALA A 4 4.585 -1.946 -2.241 1.00 0.00 H > ATOM 42 3HB ALA A 4 5.163 -1.249 -3.773 1.00 0.00 H > ATOM 43 N ALA A 5 8.139 -0.691 -4.044 1.00 0.00 N > ATOM 44 CA ALA A 5 9.234 -0.660 -5.006 1.00 0.00 C > ATOM 45 C ALA A 5 10.331 0.298 -4.560 1.00 0.00 C > ATOM 46 O ALA A 5 10.992 0.928 -5.386 1.00 0.00 O > ATOM 47 CB ALA A 5 8.719 -0.270 -6.384 1.00 0.00 C > ATOM 48 H ALA A 5 7.596 0.146 -3.890 1.00 0.00 H > ATOM 49 HA ALA A 5 9.665 -1.660 -5.060 1.00 0.00 H > ATOM 50 1HB ALA A 5 9.548 -0.251 -7.090 1.00 0.00 H > ATOM 51 2HB ALA A 5 7.977 -0.997 -6.714 1.00 0.00 H > ATOM 52 3HB ALA A 5 8.262 0.717 -6.335 1.00 0.00 H > ATOM 53 N ALA A 6 10.521 0.404 -3.249 1.00 0.00 N > ATOM 54 CA ALA A 6 11.564 1.256 -2.692 1.00 0.00 C > ATOM 55 C ALA A 6 12.673 0.427 -2.058 1.00 0.00 C > ATOM 56 O ALA A 6 13.635 0.045 -2.725 1.00 0.00 O > ATOM 57 CB ALA A 6 10.974 2.218 -1.672 1.00 0.00 C > ATOM 58 H ALA A 6 9.927 -0.120 -2.623 1.00 0.00 H > ATOM 59 HA ALA A 6 12.002 1.832 -3.508 1.00 0.00 H > ATOM 60 1HB ALA A 6 11.765 2.848 -1.265 1.00 0.00 H > ATOM 61 2HB ALA A 6 10.223 2.845 -2.154 1.00 0.00 H > ATOM 62 3HB ALA A 6 10.510 1.653 -0.865 1.00 0.00 H > ATOM 63 N ALA A 7 12.534 0.151 -0.766 1.00 0.00 N > ATOM 64 CA ALA A 7 13.539 -0.609 -0.032 1.00 0.00 C > ATOM 65 C ALA A 7 12.906 -1.413 1.096 1.00 0.00 C > ATOM 66 O ALA A 7 13.548 -2.279 1.690 1.00 0.00 O > ATOM 67 CB ALA A 7 14.610 0.322 0.518 1.00 0.00 C > ATOM 68 H ALA A 7 11.711 0.476 -0.280 1.00 0.00 H > ATOM 69 HA ALA A 7 14.004 -1.312 -0.723 1.00 0.00 H > ATOM 70 1HB ALA A 7 15.353 -0.260 1.063 1.00 0.00 H > ATOM 71 2HB ALA A 7 15.094 0.847 -0.306 1.00 0.00 H > ATOM 72 3HB ALA A 7 14.152 1.046 1.190 1.00 0.00 H > ATOM 73 N ALA A 8 11.643 -1.120 1.388 1.00 0.00 N > ATOM 74 CA ALA A 8 10.900 -1.859 2.402 1.00 0.00 C > ATOM 75 C ALA A 8 10.673 -3.304 1.974 1.00 0.00 C > ATOM 76 O ALA A 8 10.764 -4.224 2.787 1.00 0.00 O > ATOM 77 CB ALA A 8 9.570 -1.177 2.687 1.00 0.00 C > ATOM 78 H ALA A 8 11.186 -0.366 0.896 1.00 0.00 H > ATOM 79 HA ALA A 8 11.494 -1.871 3.316 1.00 0.00 H > ATOM 80 1HB ALA A 8 9.027 -1.741 3.445 1.00 0.00 H > ATOM 81 2HB ALA A 8 9.751 -0.164 3.048 1.00 0.00 H > ATOM 82 3HB ALA A 8 8.979 -1.136 1.773 1.00 0.00 H > ATOM 83 N ALA A 9 10.377 -3.496 0.693 1.00 0.00 N > ATOM 84 CA ALA A 9 10.238 -4.835 0.132 1.00 0.00 C > ATOM 85 C ALA A 9 11.546 -5.610 0.225 1.00 0.00 C > ATOM 86 O ALA A 9 11.551 -6.806 0.515 1.00 0.00 O > ATOM 87 CB ALA A 9 9.772 -4.757 -1.314 1.00 0.00 C > ATOM 88 H ALA A 9 10.245 -2.695 0.093 1.00 0.00 H > ATOM 89 HA ALA A 9 9.490 -5.371 0.716 1.00 0.00 H > ATOM 90 1HB ALA A 9 9.673 -5.764 -1.719 1.00 0.00 H > ATOM 91 2HB ALA A 9 8.807 -4.252 -1.359 1.00 0.00 H > ATOM 92 3HB ALA A 9 10.500 -4.200 -1.902 1.00 0.00 H > ATOM 93 N ALA A 10 12.655 -4.921 -0.022 1.00 0.00 N > ATOM 94 CA ALA A 10 13.976 -5.527 0.096 1.00 0.00 C > ATOM 95 C ALA A 10 14.264 -5.947 1.531 1.00 0.00 C > ATOM 96 O ALA A 10 14.812 -7.022 1.776 1.00 0.00 O > ATOM 97 CB ALA A 10 15.046 -4.565 -0.399 1.00 0.00 C > ATOM 98 H ALA A 10 12.581 -3.952 -0.298 1.00 0.00 H > ATOM 99 HA ALA A 10 13.994 -6.423 -0.525 1.00 0.00 H > ATOM 100 1HB ALA A 10 16.027 -5.032 -0.305 1.00 0.00 H > ATOM 101 2HB ALA A 10 14.860 -4.319 -1.444 1.00 0.00 H > ATOM 102 3HB ALA A 10 15.020 -3.654 0.198 1.00 0.00 H > ATOM 103 N ALA A 11 13.890 -5.093 2.478 1.00 0.00 N > ATOM 104 CA ALA A 11 14.046 -5.403 3.894 1.00 0.00 C > ATOM 105 C ALA A 11 13.206 -6.611 4.289 1.00 0.00 C > ATOM 106 O ALA A 11 13.643 -7.455 5.071 1.00 0.00 O > ATOM 107 CB ALA A 11 13.672 -4.198 4.745 1.00 0.00 C > ATOM 108 H ALA A 11 13.488 -4.206 2.210 1.00 0.00 H > ATOM 109 HA ALA A 11 15.092 -5.651 4.074 1.00 0.00 H > ATOM 110 1HB ALA A 11 13.793 -4.446 5.800 1.00 0.00 H > ATOM 111 2HB ALA A 11 14.320 -3.359 4.492 1.00 0.00 H > ATOM 112 3HB ALA A 11 12.635 -3.926 4.554 1.00 0.00 H > ATOM 113 N ALA A 12 11.996 -6.688 3.743 1.00 0.00 N > ATOM 114 CA ALA A 12 11.132 -7.842 3.957 1.00 0.00 C > ATOM 115 C ALA A 12 11.774 -9.118 3.427 1.00 0.00 C > ATOM 116 O ALA A 12 11.700 -10.171 4.061 1.00 0.00 O > ATOM 117 CB ALA A 12 9.778 -7.619 3.299 1.00 0.00 C > ATOM 118 H ALA A 12 11.668 -5.928 3.166 1.00 0.00 H > ATOM 119 HA ALA A 12 10.987 -7.963 5.031 1.00 0.00 H > ATOM 120 1HB ALA A 12 9.143 -8.489 3.467 1.00 0.00 H > ATOM 121 2HB ALA A 12 9.305 -6.737 3.730 1.00 0.00 H > ATOM 122 3HB ALA A 12 9.914 -7.471 2.229 1.00 0.00 H > ATOM 123 N ALA A 13 12.404 -9.017 2.262 1.00 0.00 N > ATOM 124 CA ALA A 13 13.114 -10.147 1.674 1.00 0.00 C > ATOM 125 C ALA A 13 14.352 -10.503 2.487 1.00 0.00 C > ATOM 126 O ALA A 13 14.735 -11.670 2.573 1.00 0.00 O > ATOM 127 CB ALA A 13 13.497 -9.840 0.234 1.00 0.00 C > ATOM 128 H ALA A 13 12.391 -8.134 1.771 1.00 0.00 H > ATOM 129 HA ALA A 13 12.447 -11.009 1.686 1.00 0.00 H > ATOM 130 1HB ALA A 13 14.026 -10.693 -0.191 1.00 0.00 H > ATOM 131 2HB ALA A 13 12.597 -9.645 -0.349 1.00 0.00 H > ATOM 132 3HB ALA A 13 14.143 -8.964 0.208 1.00 0.00 H > ATOM 133 N ALA A 14 14.973 -9.491 3.083 1.00 0.00 N > ATOM 134 CA ALA A 14 16.206 -9.687 3.838 1.00 0.00 C > ATOM 135 C ALA A 14 15.920 -9.861 5.324 1.00 0.00 C > ATOM 136 O ALA A 14 15.858 -10.983 5.826 1.00 0.00 O > ATOM 137 CB ALA A 14 17.154 -8.518 3.614 1.00 0.00 C > ATOM 138 H ALA A 14 14.582 -8.563 3.013 1.00 0.00 H > ATOM 139 HA ALA A 14 16.681 -10.600 3.479 1.00 0.00 H > ATOM 140 1HB ALA A 14 18.070 -8.678 4.184 1.00 0.00 H > ATOM 141 2HB ALA A 14 17.395 -8.442 2.554 1.00 0.00 H > ATOM 142 3HB ALA A 14 16.679 -7.596 3.945 1.00 0.00 H > ATOM 143 N ALA A 15 15.748 -8.744 6.023 1.00 0.00 N > ATOM 144 CA ALA A 15 15.706 -8.751 7.480 1.00 0.00 C > ATOM 145 C ALA A 15 14.597 -9.660 7.995 1.00 0.00 C > ATOM 146 O ALA A 15 14.777 -10.381 8.976 1.00 0.00 O > ATOM 147 CB ALA A 15 15.520 -7.338 8.012 1.00 0.00 C > ATOM 148 H ALA A 15 15.643 -7.868 5.532 1.00 0.00 H > ATOM 149 HA ALA A 15 16.655 -9.144 7.844 1.00 0.00 H > ATOM 150 1HB ALA A 15 15.490 -7.360 9.101 1.00 0.00 H > ATOM 151 2HB ALA A 15 16.351 -6.713 7.684 1.00 0.00 H > ATOM 152 3HB ALA A 15 14.586 -6.926 7.632 1.00 0.00 H > ATOM 153 N ALA A 16 13.449 -9.622 7.326 1.00 0.00 N > ATOM 154 CA ALA A 16 12.249 -10.282 7.826 1.00 0.00 C > ATOM 155 C ALA A 16 12.185 -11.732 7.365 1.00 0.00 C > ATOM 156 O ALA A 16 11.302 -12.486 7.776 1.00 0.00 O > ATOM 157 CB ALA A 16 11.005 -9.529 7.377 1.00 0.00 C > ATOM 158 H ALA A 16 13.408 -9.124 6.448 1.00 0.00 H > ATOM 159 HA ALA A 16 12.290 -10.279 8.915 1.00 0.00 H > ATOM 160 1HB ALA A 16 10.117 -10.033 7.758 1.00 0.00 H > ATOM 161 2HB ALA A 16 11.037 -8.510 7.763 1.00 0.00 H > ATOM 162 3HB ALA A 16 10.968 -9.503 6.289 1.00 0.00 H > ATOM 163 N ALA A 17 13.125 -12.118 6.509 1.00 0.00 N > ATOM 164 CA ALA A 17 13.142 -13.462 5.945 1.00 0.00 C > ATOM 165 C ALA A 17 14.537 -14.072 6.016 1.00 0.00 C > ATOM 166 O ALA A 17 14.763 -15.046 6.732 1.00 0.00 O > ATOM 167 CB ALA A 17 12.648 -13.439 4.506 1.00 0.00 C > ATOM 168 H ALA A 17 13.846 -11.463 6.242 1.00 0.00 H > ATOM 169 HA ALA A 17 12.474 -14.087 6.537 1.00 0.00 H > ATOM 170 1HB ALA A 17 12.667 -14.450 4.098 1.00 0.00 H > ATOM 171 2HB ALA A 17 11.628 -13.056 4.477 1.00 0.00 H > ATOM 172 3HB ALA A 17 13.294 -12.796 3.910 1.00 0.00 H > ATOM 173 N ALA A 18 15.469 -13.491 5.268 1.00 0.00 N > ATOM 174 CA ALA A 18 16.825 -14.020 5.188 1.00 0.00 C > ATOM 175 C ALA A 18 17.494 -14.032 6.556 1.00 0.00 C > ATOM 176 O ALA A 18 18.125 -15.017 6.941 1.00 0.00 O > ATOM 177 CB ALA A 18 17.653 -13.208 4.202 1.00 0.00 C > ATOM 178 H ALA A 18 15.233 -12.662 4.742 1.00 0.00 H > ATOM 179 HA ALA A 18 16.767 -15.050 4.835 1.00 0.00 H > ATOM 180 1HB ALA A 18 18.663 -13.616 4.153 1.00 0.00 H > ATOM 181 2HB ALA A 18 17.194 -13.257 3.214 1.00 0.00 H > ATOM 182 3HB ALA A 18 17.696 -12.171 4.531 1.00 0.00 H > ATOM 183 N ALA A 19 17.352 -12.933 7.288 1.00 0.00 N > ATOM 184 CA ALA A 19 17.967 -12.804 8.604 1.00 0.00 C > ATOM 185 C ALA A 19 17.116 -13.472 9.677 1.00 0.00 C > ATOM 186 O ALA A 19 17.636 -13.960 10.680 1.00 0.00 O > ATOM 187 CB ALA A 19 18.190 -11.337 8.943 1.00 0.00 C > ATOM 188 H ALA A 19 16.805 -12.166 6.924 1.00 0.00 H > ATOM 189 HA ALA A 19 18.931 -13.311 8.579 1.00 0.00 H > ATOM 190 1HB ALA A 19 18.649 -11.257 9.929 1.00 0.00 H > ATOM 191 2HB ALA A 19 18.847 -10.887 8.199 1.00 0.00 H > ATOM 192 3HB ALA A 19 17.234 -10.815 8.945 1.00 0.00 H > ATOM 193 N ALA A 20 15.806 -13.491 9.459 1.00 0.00 N > ATOM 194 CA ALA A 20 14.868 -13.968 10.469 1.00 0.00 C > ATOM 195 C ALA A 20 14.730 -15.484 10.420 1.00 0.00 C > ATOM 196 O ALA A 20 14.283 -16.108 11.382 1.00 0.00 O > ATOM 197 CB ALA A 20 13.510 -13.307 10.284 1.00 0.00 C > ATOM 198 H ALA A 20 15.450 -13.166 8.571 1.00 0.00 H > ATOM 199 HA ALA A 20 15.261 -13.699 11.449 1.00 0.00 H > ATOM 200 1HB ALA A 20 12.821 -13.673 11.046 1.00 0.00 H > ATOM 201 2HB ALA A 20 13.615 -12.226 10.380 1.00 0.00 H > ATOM 202 3HB ALA A 20 13.120 -13.547 9.297 1.00 0.00 H > ATOM 203 N ALA A 21 15.117 -16.072 9.293 1.00 0.00 N > ATOM 204 CA ALA A 21 14.942 -17.503 9.077 1.00 0.00 C > ATOM 205 C ALA A 21 16.216 -18.139 8.536 1.00 0.00 C > ATOM 206 O ALA A 21 16.827 -18.982 9.192 1.00 0.00 O > ATOM 207 CB ALA A 21 13.780 -17.757 8.127 1.00 0.00 C > ATOM 208 H ALA A 21 15.543 -15.513 8.567 1.00 0.00 H > ATOM 209 HA ALA A 21 14.720 -17.966 10.038 1.00 0.00 H > ATOM 210 1HB ALA A 21 13.662 -18.830 7.975 1.00 0.00 H > ATOM 211 2HB ALA A 21 12.865 -17.348 8.554 1.00 0.00 H > ATOM 212 3HB ALA A 21 13.980 -17.276 7.171 1.00 0.00 H > ATOM 213 N ALA A 22 16.613 -17.728 7.336 1.00 0.00 N > ATOM 214 CA ALA A 22 17.695 -18.391 6.619 1.00 0.00 C > ATOM 215 C ALA A 22 19.001 -18.315 7.399 1.00 0.00 C > ATOM 216 O ALA A 22 19.783 -19.266 7.413 1.00 0.00 O > ATOM 217 CB ALA A 22 17.868 -17.779 5.236 1.00 0.00 C > ATOM 218 H ALA A 22 16.153 -16.936 6.910 1.00 0.00 H > ATOM 219 HA ALA A 22 17.433 -19.444 6.508 1.00 0.00 H > ATOM 220 1HB ALA A 22 18.680 -18.284 4.713 1.00 0.00 H > ATOM 221 2HB ALA A 22 16.944 -17.893 4.670 1.00 0.00 H > ATOM 222 3HB ALA A 22 18.104 -16.720 5.335 1.00 0.00 H > ATOM 223 N ALA A 23 19.232 -17.178 8.046 1.00 0.00 N > ATOM 224 CA ALA A 23 20.461 -16.962 8.800 1.00 0.00 C > ATOM 225 C ALA A 23 20.253 -17.238 10.284 1.00 0.00 C > ATOM 226 O ALA A 23 21.148 -17.011 11.099 1.00 0.00 O > ATOM 227 CB ALA A 23 20.967 -15.542 8.593 1.00 0.00 C > ATOM 228 H ALA A 23 18.538 -16.445 8.016 1.00 0.00 H > ATOM 229 HA ALA A 23 21.212 -17.661 8.432 1.00 0.00 H > ATOM 230 1HB ALA A 23 21.885 -15.396 9.162 1.00 0.00 H > ATOM 231 2HB ALA A 23 21.167 -15.378 7.534 1.00 0.00 H > ATOM 232 3HB ALA A 23 20.213 -14.834 8.933 1.00 0.00 H > ATOM 233 N ALA A 24 19.068 -17.730 10.628 1.00 0.00 N > ATOM 234 CA ALA A 24 18.708 -17.954 12.023 1.00 0.00 C > ATOM 235 C ALA A 24 18.849 -19.424 12.399 1.00 0.00 C > ATOM 236 O ALA A 24 18.682 -20.308 11.559 1.00 0.00 O > ATOM 237 OXT ALA A 24 19.127 -19.731 13.525 1.00 0.00 O > ATOM 238 CB ALA A 24 17.288 -17.475 12.288 1.00 0.00 C > ATOM 239 H ALA A 24 18.399 -17.953 9.905 1.00 0.00 H > ATOM 240 HA ALA A 24 19.395 -17.382 12.647 1.00 0.00 H > ATOM 241 1HB ALA A 24 17.033 -17.650 13.333 1.00 0.00 H > ATOM 242 2HB ALA A 24 17.217 -16.409 12.070 1.00 0.00 H > ATOM 243 3HB ALA A 24 16.595 -18.022 11.650 1.00 0.00 H 526,550c526,550 < pose -64.241 9.78652 34.1846 0.02675 0.90746 0 -5.91613 -3.38187 0 0 0 2.55074 3.13286 0 -4.72065 0 18.5698 -9.10081 < ALA:NtermProteinFull_1 -0.4518 0.09981 0.15055 0.00114 0.14206 0 0 0 0 0 0 0 0.00303 0 0 0 0.77374 0.71853 < ALA_2 -0.65285 0.12866 0.3383 0.00083 0.28147 0 0 0 0 0 0 1.23527 0.00943 0 -0.62178 0 0.77374 1.49308 < ALA_3 -2.67075 1.06144 1.18806 0.00289 0.05405 0 0 0 0 0 0 0.3413 0.0041 0 -0.01714 0 0.77374 0.73769 < ALA_4 -1.54861 0.15977 0.70882 0.00098 0.22612 0 0 0 0 0 0 -0.31499 0.01905 0 -0.21114 0 0.77374 -0.18626 < ALA_5 -0.94451 0.28995 0.53454 0.00295 0.09401 0 0 0 0 0 0 0.352 0.03618 0 -0.01718 0 0.77374 1.12167 < ALA_6 -1.73775 0.9203 0.73873 0.00064 0.09581 0 0 0 0 0 0 0.85307 0.00361 0 -0.53263 0 0.77374 1.11552 < ALA_7 -2.17677 0.58311 1.14298 0.00107 0.28855 0 0 0 0 0 0 0.79874 0.04505 0 -0.60823 0 0.77374 0.84823 < ALA_8 -2.82872 0.53383 1.46913 0.00091 0.26818 0 0 0 0 0 0 -0.16062 0.07227 0 -0.18867 0 0.77374 -0.05995 < ALA_9 -3.12335 0.27837 1.69738 0.00094 -0.02743 0 0 0 0 0 0 -0.26748 0.1181 0 -0.22804 0 0.77374 -0.77777 < ALA_10 -3.4537 0.33575 1.84545 0.00092 -0.04008 0 0 0 0 0 0 -0.18187 0.07602 0 -0.2134 0 0.77374 -0.85717 < ALA_11 -4.29524 0.34967 2.35518 0.00094 -0.33123 0 0 0 0 0 0 -0.26262 0.12663 0 -0.2376 0 0.77374 -1.52055 < ALA_12 -3.83238 0.45677 2.04411 0.00093 -0.06334 0 0 0 0 0 0 -0.20419 0.04397 0 -0.22458 0 0.77374 -1.00496 < ALA_13 -3.05839 0.2854 1.66615 0.00096 -0.20466 0 0 0 0 0 0 -0.31573 0.02316 0 -0.1208 0 0.77374 -0.95016 < ALA_14 -4.57058 0.61749 2.56763 0.00071 -0.31872 0 0 0 0 0 0 0.79045 0.75412 0 -0.41246 0 0.77374 0.20239 < ALA_15 -2.94007 0.46544 1.5217 0.00093 0.06989 0 0 0 0 0 0 -0.20592 0.55139 0 -0.23753 0 0.77374 -0.00041 < ALA_16 -2.5428 0.4006 1.18253 0.00127 -0.07211 0 0 0 0 0 0 -0.23585 0.06752 0 -0.02662 0 0.77374 -0.45172 < ALA_17 -4.32765 0.59957 2.39445 0.00067 -0.22385 0 0 0 0 0 0 0.56491 0.09146 0 -0.21756 0 0.77374 -0.34425 < ALA_18 -3.86859 0.43881 2.09958 0.00092 -0.18998 0 0 0 0 0 0 -0.14495 0.00854 0 -0.19148 0 0.77374 -1.07341 < ALA_19 -3.11655 0.26554 1.54727 0.00092 -0.02296 0 0 0 0 0 0 -0.17842 0.24716 0 0.01534 0 0.77374 -0.46797 < ALA_20 -2.78975 0.20314 1.35369 0.00097 0.11397 0 0 0 0 0 0 -0.22355 0.20034 0 0.00324 0 0.77374 -0.36421 < ALA_21 -3.11524 0.42088 1.82926 0.00067 0.20563 0 0 0 0 0 0 0.65545 0.52497 0 -0.36057 0 0.77374 0.93481 < ALA_22 -2.13321 0.32181 1.16579 0.00094 0.23445 0 0 0 0 0 0 -0.2619 0.0215 0 -0.24883 0 0.77374 -0.12571 < ALA_23 -1.92694 0.31891 1.1604 0.00161 0.02604 0 0 0 0 0 0 -0.08237 0.08526 0 0.177 0 0.77374 0.53366 < ALA:CtermProteinFull_24 -2.13474 0.25151 1.48297 0.00104 0.30158 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.67611 --- > pose -64.3354 10.3754 34.2893 0.02676 0.86312 0 -5.85712 -3.47119 0 0 0 2.47495 3.25393 0 -4.67391 0 18.5698 -8.48432 > ALA:NtermProteinFull_1 -0.45025 0.10471 0.15096 0.00114 0.13902 0 0 0 0 0 0 0 0.00777 0 0 0 0.77374 0.7271 > ALA_2 -0.65115 0.13234 0.3376 0.00083 0.27666 0 0 0 0 0 0 1.1977 0.00911 0 -0.5933 0 0.77374 1.48353 > ALA_3 -2.70166 1.3301 1.20383 0.00294 0.05487 0 0 0 0 0 0 0.35476 0.03332 0 -0.02793 0 0.77374 1.02396 > ALA_4 -1.52163 0.16413 0.72596 0.00097 0.21698 0 0 0 0 0 0 -0.31148 0.04932 0 -0.22428 0 0.77374 -0.12628 > ALA_5 -0.93346 0.25207 0.52609 0.00296 0.0866 0 0 0 0 0 0 0.3511 0.01995 0 0.00186 0 0.77374 1.08091 > ALA_6 -1.77016 1.21762 0.75146 0.00064 0.0882 0 0 0 0 0 0 0.85988 0.012 0 -0.49324 0 0.77374 1.44015 > ALA_7 -2.19465 0.54115 1.14934 0.00107 0.27535 0 0 0 0 0 0 0.78068 0.05839 0 -0.51442 0 0.77374 0.87065 > ALA_8 -2.86496 0.49339 1.48452 0.00092 0.24091 0 0 0 0 0 0 -0.21963 0.14635 0 -0.19421 0 0.77374 -0.13896 > ALA_9 -3.02607 0.26033 1.67912 0.00093 -0.0197 0 0 0 0 0 0 -0.2371 0.05433 0 -0.23576 0 0.77374 -0.75016 > ALA_10 -3.4048 0.30023 1.82471 0.00092 -0.04753 0 0 0 0 0 0 -0.20021 0.06277 0 -0.21394 0 0.77374 -0.9041 > ALA_11 -4.29646 0.34148 2.34515 0.00093 -0.30654 0 0 0 0 0 0 -0.23569 0.13906 0 -0.23149 0 0.77374 -1.4698 > ALA_12 -3.75851 0.42044 2.01101 0.00093 -0.07677 0 0 0 0 0 0 -0.21398 0.05212 0 -0.23354 0 0.77374 -1.02456 > ALA_13 -3.09479 0.29121 1.69032 0.00095 -0.19752 0 0 0 0 0 0 -0.30039 0.05718 0 -0.15018 0 0.77374 -0.92947 > ALA_14 -4.56901 0.66945 2.57421 0.00071 -0.32079 0 0 0 0 0 0 0.79404 0.76526 0 -0.40322 0 0.77374 0.28439 > ALA_15 -2.93154 0.44414 1.51382 0.00093 0.07658 0 0 0 0 0 0 -0.20907 0.56098 0 -0.24058 0 0.77374 -0.011 > ALA_16 -2.56464 0.44534 1.19287 0.00124 -0.07082 0 0 0 0 0 0 -0.23892 0.04738 0 -0.02466 0 0.77374 -0.43847 > ALA_17 -4.33464 0.6156 2.41219 0.00067 -0.22244 0 0 0 0 0 0 0.57151 0.07484 0 -0.26049 0 0.77374 -0.36902 > ALA_18 -3.8779 0.48192 2.10367 0.00092 -0.18116 0 0 0 0 0 0 -0.14299 0.01117 0 -0.1923 0 0.77374 -1.02293 > ALA_19 -3.19628 0.30067 1.58293 0.0009 -0.02067 0 0 0 0 0 0 -0.15055 0.28346 0 0.01654 0 0.77374 -0.40925 > ALA_20 -2.79167 0.21292 1.35174 0.001 0.10812 0 0 0 0 0 0 -0.24319 0.14501 0 -0.02593 0 0.77374 -0.46825 > ALA_21 -3.14691 0.46429 1.84443 0.00068 0.19624 0 0 0 0 0 0 0.6154 0.53766 0 -0.35721 0 0.77374 0.92832 > ALA_22 -2.13181 0.31052 1.16683 0.00094 0.22872 0 0 0 0 0 0 -0.26023 0.01806 0 -0.24803 0 0.77374 -0.14126 > ALA_23 -1.94783 0.32581 1.17042 0.00159 0.0366 0 0 0 0 0 0 -0.0867 0.10843 0 0.17238 0 0.77374 0.55444 > ALA:CtermProteinFull_24 -2.17458 0.25552 1.49612 0.00104 0.30222 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.65407 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0009.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0009.pdb 13c13 < ATOM 4 O ALA A 1 2.639 1.852 0.965 1.00 0.00 O --- > ATOM 4 O ALA A 1 2.640 1.852 0.965 1.00 0.00 O 26c26 < ATOM 17 CB ALA A 2 1.971 4.032 -2.630 1.00 0.00 C --- > ATOM 17 CB ALA A 2 1.970 4.032 -2.630 1.00 0.00 C 29,32c29,32 < ATOM 20 1HB ALA A 2 2.375 5.039 -2.733 1.00 0.00 H < ATOM 21 2HB ALA A 2 2.413 3.385 -3.388 1.00 0.00 H < ATOM 22 3HB ALA A 2 0.890 4.059 -2.763 1.00 0.00 H < ATOM 23 N ALA A 3 0.492 4.245 0.181 1.00 0.00 N --- > ATOM 20 1HB ALA A 2 2.374 5.039 -2.733 1.00 0.00 H > ATOM 21 2HB ALA A 2 2.412 3.385 -3.388 1.00 0.00 H > ATOM 22 3HB ALA A 2 0.890 4.059 -2.762 1.00 0.00 H > ATOM 23 N ALA A 3 0.492 4.245 0.182 1.00 0.00 N 34c34 < ATOM 25 C ALA A 3 0.544 4.870 2.560 1.00 0.00 C --- > ATOM 25 C ALA A 3 0.545 4.869 2.560 1.00 0.00 C 36c36 < ATOM 27 CB ALA A 3 -1.621 4.721 1.320 1.00 0.00 C --- > ATOM 27 CB ALA A 3 -1.621 4.721 1.321 1.00 0.00 C 38,40c38,40 < ATOM 29 HA ALA A 3 -0.037 6.106 0.929 1.00 0.00 H < ATOM 30 1HB ALA A 3 -2.079 5.337 2.094 1.00 0.00 H < ATOM 31 2HB ALA A 3 -2.109 4.917 0.365 1.00 0.00 H --- > ATOM 29 HA ALA A 3 -0.037 6.106 0.930 1.00 0.00 H > ATOM 30 1HB ALA A 3 -2.079 5.337 2.095 1.00 0.00 H > ATOM 31 2HB ALA A 3 -2.109 4.917 0.366 1.00 0.00 H 42,44c42,44 < ATOM 33 N ALA A 4 0.901 3.627 2.868 1.00 0.00 N < ATOM 34 CA ALA A 4 1.613 3.318 4.102 1.00 0.00 C < ATOM 35 C ALA A 4 3.005 3.937 4.104 1.00 0.00 C --- > ATOM 33 N ALA A 4 0.902 3.627 2.868 1.00 0.00 N > ATOM 34 CA ALA A 4 1.614 3.318 4.102 1.00 0.00 C > ATOM 35 C ALA A 4 3.006 3.937 4.104 1.00 0.00 C 46c46 < ATOM 37 CB ALA A 4 1.704 1.812 4.298 1.00 0.00 C --- > ATOM 37 CB ALA A 4 1.705 1.812 4.298 1.00 0.00 C 48,51c48,51 < ATOM 39 HA ALA A 4 1.055 3.749 4.933 1.00 0.00 H < ATOM 40 1HB ALA A 4 2.238 1.597 5.224 1.00 0.00 H < ATOM 41 2HB ALA A 4 0.700 1.391 4.353 1.00 0.00 H < ATOM 42 3HB ALA A 4 2.237 1.367 3.460 1.00 0.00 H --- > ATOM 39 HA ALA A 4 1.056 3.749 4.933 1.00 0.00 H > ATOM 40 1HB ALA A 4 2.239 1.597 5.224 1.00 0.00 H > ATOM 41 2HB ALA A 4 0.701 1.391 4.353 1.00 0.00 H > ATOM 42 3HB ALA A 4 2.238 1.367 3.460 1.00 0.00 H 54c54 < ATOM 45 C ALA A 5 4.896 6.026 2.998 1.00 0.00 C --- > ATOM 45 C ALA A 5 4.897 6.026 2.998 1.00 0.00 C 56,60c56,60 < ATOM 47 CB ALA A 5 5.560 4.195 1.431 1.00 0.00 C < ATOM 48 H ALA A 5 3.253 3.419 2.164 1.00 0.00 H < ATOM 49 HA ALA A 5 5.636 4.114 3.568 1.00 0.00 H < ATOM 50 1HB ALA A 5 6.537 4.667 1.331 1.00 0.00 H < ATOM 51 2HB ALA A 5 5.666 3.116 1.326 1.00 0.00 H --- > ATOM 47 CB ALA A 5 5.560 4.196 1.431 1.00 0.00 C > ATOM 48 H ALA A 5 3.254 3.419 2.164 1.00 0.00 H > ATOM 49 HA ALA A 5 5.637 4.114 3.567 1.00 0.00 H > ATOM 50 1HB ALA A 5 6.537 4.668 1.331 1.00 0.00 H > ATOM 51 2HB ALA A 5 5.666 3.116 1.325 1.00 0.00 H 62,65c62,65 < ATOM 53 N ALA A 6 3.842 6.632 2.464 1.00 0.00 N < ATOM 54 CA ALA A 6 3.608 8.060 2.643 1.00 0.00 C < ATOM 55 C ALA A 6 3.371 8.401 4.108 1.00 0.00 C < ATOM 56 O ALA A 6 3.866 9.410 4.609 1.00 0.00 O --- > ATOM 53 N ALA A 6 3.842 6.633 2.464 1.00 0.00 N > ATOM 54 CA ALA A 6 3.608 8.061 2.643 1.00 0.00 C > ATOM 55 C ALA A 6 3.371 8.401 4.109 1.00 0.00 C > ATOM 56 O ALA A 6 3.866 9.411 4.609 1.00 0.00 O 69,70c69,70 < ATOM 60 1HB ALA A 6 2.264 9.582 1.941 1.00 0.00 H < ATOM 61 2HB ALA A 6 2.635 8.317 0.745 1.00 0.00 H --- > ATOM 60 1HB ALA A 6 2.264 9.582 1.942 1.00 0.00 H > ATOM 61 2HB ALA A 6 2.635 8.317 0.746 1.00 0.00 H 72c72 < ATOM 63 N ALA A 7 2.611 7.552 4.792 1.00 0.00 N --- > ATOM 63 N ALA A 7 2.612 7.552 4.793 1.00 0.00 N 79c79 < ATOM 70 1HB ALA A 7 1.183 6.835 7.777 1.00 0.00 H --- > ATOM 70 1HB ALA A 7 1.184 6.834 7.777 1.00 0.00 H 81,83c81,83 < ATOM 72 3HB ALA A 7 1.745 5.692 6.535 1.00 0.00 H < ATOM 73 N ALA A 8 4.509 6.674 6.636 1.00 0.00 N < ATOM 74 CA ALA A 8 5.811 6.513 7.273 1.00 0.00 C --- > ATOM 72 3HB ALA A 7 1.746 5.692 6.535 1.00 0.00 H > ATOM 73 N ALA A 8 4.510 6.675 6.636 1.00 0.00 N > ATOM 74 CA ALA A 8 5.812 6.514 7.272 1.00 0.00 C 85,101c85,101 < ATOM 76 O ALA A 8 7.381 8.187 7.972 1.00 0.00 O < ATOM 77 CB ALA A 8 6.510 5.270 6.742 1.00 0.00 C < ATOM 78 H ALA A 8 4.248 6.051 5.885 1.00 0.00 H < ATOM 79 HA ALA A 8 5.652 6.398 8.345 1.00 0.00 H < ATOM 80 1HB ALA A 8 7.480 5.163 7.227 1.00 0.00 H < ATOM 81 2HB ALA A 8 5.900 4.391 6.954 1.00 0.00 H < ATOM 82 3HB ALA A 8 6.650 5.363 5.666 1.00 0.00 H < ATOM 83 N ALA A 9 6.643 8.289 5.849 1.00 0.00 N < ATOM 84 CA ALA A 9 7.378 9.508 5.534 1.00 0.00 C < ATOM 85 C ALA A 9 6.878 10.683 6.364 1.00 0.00 C < ATOM 86 O ALA A 9 7.668 11.496 6.845 1.00 0.00 O < ATOM 87 CB ALA A 9 7.266 9.825 4.049 1.00 0.00 C < ATOM 88 H ALA A 9 6.088 7.849 5.129 1.00 0.00 H < ATOM 89 HA ALA A 9 8.427 9.346 5.782 1.00 0.00 H < ATOM 90 1HB ALA A 9 7.820 10.738 3.829 1.00 0.00 H < ATOM 91 2HB ALA A 9 7.681 9.000 3.469 1.00 0.00 H < ATOM 92 3HB ALA A 9 6.219 9.963 3.785 1.00 0.00 H --- > ATOM 76 O ALA A 8 7.382 8.187 7.972 1.00 0.00 O > ATOM 77 CB ALA A 8 6.511 5.270 6.742 1.00 0.00 C > ATOM 78 H ALA A 8 4.249 6.051 5.885 1.00 0.00 H > ATOM 79 HA ALA A 8 5.653 6.398 8.345 1.00 0.00 H > ATOM 80 1HB ALA A 8 7.481 5.164 7.227 1.00 0.00 H > ATOM 81 2HB ALA A 8 5.901 4.392 6.953 1.00 0.00 H > ATOM 82 3HB ALA A 8 6.651 5.364 5.666 1.00 0.00 H > ATOM 83 N ALA A 9 6.643 8.290 5.849 1.00 0.00 N > ATOM 84 CA ALA A 9 7.378 9.509 5.534 1.00 0.00 C > ATOM 85 C ALA A 9 6.878 10.684 6.364 1.00 0.00 C > ATOM 86 O ALA A 9 7.668 11.497 6.845 1.00 0.00 O > ATOM 87 CB ALA A 9 7.266 9.826 4.049 1.00 0.00 C > ATOM 88 H ALA A 9 6.088 7.850 5.129 1.00 0.00 H > ATOM 89 HA ALA A 9 8.427 9.347 5.782 1.00 0.00 H > ATOM 90 1HB ALA A 9 7.820 10.739 3.829 1.00 0.00 H > ATOM 91 2HB ALA A 9 7.681 9.001 3.469 1.00 0.00 H > ATOM 92 3HB ALA A 9 6.219 9.964 3.785 1.00 0.00 H 103c103 < ATOM 94 CA ALA A 10 4.960 11.804 7.359 1.00 0.00 C --- > ATOM 94 CA ALA A 10 4.959 11.805 7.359 1.00 0.00 C 105,106c105,106 < ATOM 96 O ALA A 10 5.671 12.662 9.484 1.00 0.00 O < ATOM 97 CB ALA A 10 3.443 11.753 7.251 1.00 0.00 C --- > ATOM 96 O ALA A 10 5.670 12.662 9.484 1.00 0.00 O > ATOM 97 CB ALA A 10 3.442 11.753 7.251 1.00 0.00 C 108,109c108,109 < ATOM 99 HA ALA A 10 5.307 12.772 6.997 1.00 0.00 H < ATOM 100 1HB ALA A 10 3.007 12.533 7.875 1.00 0.00 H --- > ATOM 99 HA ALA A 10 5.306 12.773 6.997 1.00 0.00 H > ATOM 100 1HB ALA A 10 3.006 12.533 7.875 1.00 0.00 H 112c112 < ATOM 103 N ALA A 11 5.445 10.431 9.296 1.00 0.00 N --- > ATOM 103 N ALA A 11 5.445 10.432 9.296 1.00 0.00 N 116,117c116,117 < ATOM 107 CB ALA A 11 5.728 8.683 10.984 1.00 0.00 C < ATOM 108 H ALA A 11 5.158 9.661 8.709 1.00 0.00 H --- > ATOM 107 CB ALA A 11 5.728 8.684 10.984 1.00 0.00 C > ATOM 108 H ALA A 11 5.158 9.662 8.709 1.00 0.00 H 120c120 < ATOM 111 2HB ALA A 11 4.672 8.420 10.910 1.00 0.00 H --- > ATOM 111 2HB ALA A 11 4.673 8.420 10.910 1.00 0.00 H 122,252c122,252 < ATOM 113 N ALA A 12 8.181 10.284 9.817 1.00 0.00 N < ATOM 114 CA ALA A 12 9.583 10.681 9.830 1.00 0.00 C < ATOM 115 C ALA A 12 9.726 12.197 9.860 1.00 0.00 C < ATOM 116 O ALA A 12 10.578 12.736 10.567 1.00 0.00 O < ATOM 117 CB ALA A 12 10.309 10.105 8.622 1.00 0.00 C < ATOM 118 H ALA A 12 7.819 9.782 9.018 1.00 0.00 H < ATOM 119 HA ALA A 12 10.039 10.285 10.737 1.00 0.00 H < ATOM 120 1HB ALA A 12 11.355 10.411 8.646 1.00 0.00 H < ATOM 121 2HB ALA A 12 10.248 9.017 8.646 1.00 0.00 H < ATOM 122 3HB ALA A 12 9.844 10.475 7.709 1.00 0.00 H < ATOM 123 N ALA A 13 8.887 12.881 9.089 1.00 0.00 N < ATOM 124 CA ALA A 13 8.873 14.339 9.077 1.00 0.00 C < ATOM 125 C ALA A 13 8.481 14.897 10.439 1.00 0.00 C < ATOM 126 O ALA A 13 9.057 15.879 10.907 1.00 0.00 O < ATOM 127 CB ALA A 13 7.924 14.850 8.003 1.00 0.00 C < ATOM 128 H ALA A 13 8.243 12.378 8.496 1.00 0.00 H < ATOM 129 HA ALA A 13 9.881 14.686 8.851 1.00 0.00 H < ATOM 130 1HB ALA A 13 7.924 15.940 8.007 1.00 0.00 H < ATOM 131 2HB ALA A 13 8.251 14.491 7.027 1.00 0.00 H < ATOM 132 3HB ALA A 13 6.917 14.488 8.205 1.00 0.00 H < ATOM 133 N ALA A 14 7.499 14.265 11.072 1.00 0.00 N < ATOM 134 CA ALA A 14 7.074 14.655 12.411 1.00 0.00 C < ATOM 135 C ALA A 14 8.196 14.462 13.423 1.00 0.00 C < ATOM 136 O ALA A 14 8.400 15.298 14.304 1.00 0.00 O < ATOM 137 CB ALA A 14 5.844 13.863 12.828 1.00 0.00 C < ATOM 138 H ALA A 14 7.035 13.494 10.613 1.00 0.00 H < ATOM 139 HA ALA A 14 6.821 15.715 12.390 1.00 0.00 H < ATOM 140 1HB ALA A 14 5.538 14.165 13.830 1.00 0.00 H < ATOM 141 2HB ALA A 14 5.031 14.056 12.127 1.00 0.00 H < ATOM 142 3HB ALA A 14 6.078 12.799 12.826 1.00 0.00 H < ATOM 143 N ALA A 15 8.921 13.357 13.292 1.00 0.00 N < ATOM 144 CA ALA A 15 10.066 13.085 14.152 1.00 0.00 C < ATOM 145 C ALA A 15 11.158 14.131 13.962 1.00 0.00 C < ATOM 146 O ALA A 15 11.777 14.578 14.928 1.00 0.00 O < ATOM 147 CB ALA A 15 10.615 11.692 13.879 1.00 0.00 C < ATOM 148 H ALA A 15 8.672 12.687 12.578 1.00 0.00 H < ATOM 149 HA ALA A 15 9.731 13.136 15.188 1.00 0.00 H < ATOM 150 1HB ALA A 15 11.470 11.504 14.529 1.00 0.00 H < ATOM 151 2HB ALA A 15 9.840 10.951 14.076 1.00 0.00 H < ATOM 152 3HB ALA A 15 10.928 11.622 12.839 1.00 0.00 H < ATOM 153 N ALA A 16 11.389 14.517 12.712 1.00 0.00 N < ATOM 154 CA ALA A 16 12.359 15.560 12.400 1.00 0.00 C < ATOM 155 C ALA A 16 11.948 16.894 13.008 1.00 0.00 C < ATOM 156 O ALA A 16 12.783 17.634 13.529 1.00 0.00 O < ATOM 157 CB ALA A 16 12.525 15.694 10.893 1.00 0.00 C < ATOM 158 H ALA A 16 10.880 14.077 11.959 1.00 0.00 H < ATOM 159 HA ALA A 16 13.316 15.274 12.837 1.00 0.00 H < ATOM 160 1HB ALA A 16 13.252 16.477 10.676 1.00 0.00 H < ATOM 161 2HB ALA A 16 12.876 14.749 10.480 1.00 0.00 H < ATOM 162 3HB ALA A 16 11.568 15.954 10.444 1.00 0.00 H < ATOM 163 N ALA A 17 10.656 17.197 12.940 1.00 0.00 N < ATOM 164 CA ALA A 17 10.121 18.412 13.544 1.00 0.00 C < ATOM 165 C ALA A 17 10.302 18.401 15.056 1.00 0.00 C < ATOM 166 O ALA A 17 10.643 19.420 15.657 1.00 0.00 O < ATOM 167 CB ALA A 17 8.650 18.576 13.189 1.00 0.00 C < ATOM 168 H ALA A 17 10.028 16.570 12.458 1.00 0.00 H < ATOM 169 HA ALA A 17 10.677 19.261 13.147 1.00 0.00 H < ATOM 170 1HB ALA A 17 8.265 19.488 13.646 1.00 0.00 H < ATOM 171 2HB ALA A 17 8.543 18.641 12.106 1.00 0.00 H < ATOM 172 3HB ALA A 17 8.089 17.720 13.558 1.00 0.00 H < ATOM 173 N ALA A 18 10.072 17.244 15.667 1.00 0.00 N < ATOM 174 CA ALA A 18 10.275 17.080 17.101 1.00 0.00 C < ATOM 175 C ALA A 18 11.737 17.282 17.477 1.00 0.00 C < ATOM 176 O ALA A 18 12.047 17.905 18.492 1.00 0.00 O < ATOM 177 CB ALA A 18 9.798 15.707 17.551 1.00 0.00 C < ATOM 178 H ALA A 18 9.748 16.457 15.123 1.00 0.00 H < ATOM 179 HA ALA A 18 9.690 17.843 17.615 1.00 0.00 H < ATOM 180 1HB ALA A 18 9.956 15.600 18.624 1.00 0.00 H < ATOM 181 2HB ALA A 18 8.736 15.600 17.328 1.00 0.00 H < ATOM 182 3HB ALA A 18 10.359 14.937 17.023 1.00 0.00 H < ATOM 183 N ALA A 19 12.634 16.751 16.652 1.00 0.00 N < ATOM 184 CA ALA A 19 14.066 16.929 16.860 1.00 0.00 C < ATOM 185 C ALA A 19 14.459 18.397 16.759 1.00 0.00 C < ATOM 186 O ALA A 19 15.274 18.886 17.542 1.00 0.00 O < ATOM 187 CB ALA A 19 14.854 16.101 15.855 1.00 0.00 C < ATOM 188 H ALA A 19 12.315 16.210 15.861 1.00 0.00 H < ATOM 189 HA ALA A 19 14.307 16.586 17.866 1.00 0.00 H < ATOM 190 1HB ALA A 19 15.921 16.244 16.023 1.00 0.00 H < ATOM 191 2HB ALA A 19 14.605 15.046 15.978 1.00 0.00 H < ATOM 192 3HB ALA A 19 14.600 16.417 14.845 1.00 0.00 H < ATOM 193 N ALA A 20 13.875 19.096 15.792 1.00 0.00 N < ATOM 194 CA ALA A 20 14.111 20.526 15.630 1.00 0.00 C < ATOM 195 C ALA A 20 13.618 21.306 16.842 1.00 0.00 C < ATOM 196 O ALA A 20 14.275 22.242 17.298 1.00 0.00 O < ATOM 197 CB ALA A 20 13.437 21.034 14.364 1.00 0.00 C < ATOM 198 H ALA A 20 13.251 18.625 15.153 1.00 0.00 H < ATOM 199 HA ALA A 20 15.186 20.684 15.545 1.00 0.00 H < ATOM 200 1HB ALA A 20 13.622 22.103 14.257 1.00 0.00 H < ATOM 201 2HB ALA A 20 13.841 20.507 13.500 1.00 0.00 H < ATOM 202 3HB ALA A 20 12.364 20.856 14.427 1.00 0.00 H < ATOM 203 N ALA A 21 12.458 20.915 17.360 1.00 0.00 N < ATOM 204 CA ALA A 21 11.906 21.537 18.557 1.00 0.00 C < ATOM 205 C ALA A 21 12.808 21.308 19.763 1.00 0.00 C < ATOM 206 O ALA A 21 12.993 22.200 20.590 1.00 0.00 O < ATOM 207 CB ALA A 21 10.508 21.003 18.834 1.00 0.00 C < ATOM 208 H ALA A 21 11.946 20.169 16.912 1.00 0.00 H < ATOM 209 HA ALA A 21 11.846 22.611 18.384 1.00 0.00 H < ATOM 210 1HB ALA A 21 10.109 21.476 19.731 1.00 0.00 H < ATOM 211 2HB ALA A 21 9.859 21.226 17.987 1.00 0.00 H < ATOM 212 3HB ALA A 21 10.553 19.925 18.982 1.00 0.00 H < ATOM 213 N ALA A 22 13.368 20.106 19.857 1.00 0.00 N < ATOM 214 CA ALA A 22 14.312 19.782 20.919 1.00 0.00 C < ATOM 215 C ALA A 22 15.586 20.608 20.795 1.00 0.00 C < ATOM 216 O ALA A 22 16.147 21.056 21.795 1.00 0.00 O < ATOM 217 CB ALA A 22 14.641 18.296 20.901 1.00 0.00 C < ATOM 218 H ALA A 22 13.134 19.400 19.174 1.00 0.00 H < ATOM 219 HA ALA A 22 13.846 20.028 21.873 1.00 0.00 H < ATOM 220 1HB ALA A 22 15.347 18.070 21.700 1.00 0.00 H < ATOM 221 2HB ALA A 22 13.728 17.720 21.049 1.00 0.00 H < ATOM 222 3HB ALA A 22 15.084 18.034 19.941 1.00 0.00 H < ATOM 223 N ALA A 23 16.039 20.806 19.562 1.00 0.00 N < ATOM 224 CA ALA A 23 17.219 21.622 19.301 1.00 0.00 C < ATOM 225 C ALA A 23 16.970 23.081 19.659 1.00 0.00 C < ATOM 226 O ALA A 23 17.858 23.767 20.166 1.00 0.00 O < ATOM 227 CB ALA A 23 17.636 21.499 17.843 1.00 0.00 C < ATOM 228 H ALA A 23 15.554 20.380 18.785 1.00 0.00 H < ATOM 229 HA ALA A 23 18.029 21.257 19.932 1.00 0.00 H < ATOM 230 1HB ALA A 23 18.518 22.114 17.663 1.00 0.00 H < ATOM 231 2HB ALA A 23 17.867 20.458 17.617 1.00 0.00 H < ATOM 232 3HB ALA A 23 16.823 21.837 17.202 1.00 0.00 H < ATOM 233 N ALA A 24 15.756 23.552 19.393 1.00 0.00 N < ATOM 234 CA ALA A 24 15.384 24.929 19.695 1.00 0.00 C < ATOM 235 C ALA A 24 15.333 25.168 21.198 1.00 0.00 C < ATOM 236 O ALA A 24 15.040 24.257 21.972 1.00 0.00 O < ATOM 237 OXT ALA A 24 15.580 26.256 21.641 1.00 0.00 O < ATOM 238 CB ALA A 24 14.044 25.267 19.060 1.00 0.00 C < ATOM 239 H ALA A 24 15.073 22.939 18.970 1.00 0.00 H < ATOM 240 HA ALA A 24 16.148 25.585 19.278 1.00 0.00 H < ATOM 241 1HB ALA A 24 13.780 26.299 19.294 1.00 0.00 H < ATOM 242 2HB ALA A 24 14.113 25.148 17.978 1.00 0.00 H < ATOM 243 3HB ALA A 24 13.277 24.600 19.450 1.00 0.00 H --- > ATOM 113 N ALA A 12 8.180 10.285 9.817 1.00 0.00 N > ATOM 114 CA ALA A 12 9.583 10.682 9.830 1.00 0.00 C > ATOM 115 C ALA A 12 9.726 12.199 9.860 1.00 0.00 C > ATOM 116 O ALA A 12 10.577 12.738 10.567 1.00 0.00 O > ATOM 117 CB ALA A 12 10.308 10.107 8.622 1.00 0.00 C > ATOM 118 H ALA A 12 7.819 9.783 9.018 1.00 0.00 H > ATOM 119 HA ALA A 12 10.039 10.286 10.737 1.00 0.00 H > ATOM 120 1HB ALA A 12 11.355 10.412 8.646 1.00 0.00 H > ATOM 121 2HB ALA A 12 10.248 9.019 8.646 1.00 0.00 H > ATOM 122 3HB ALA A 12 9.844 10.476 7.709 1.00 0.00 H > ATOM 123 N ALA A 13 8.887 12.882 9.089 1.00 0.00 N > ATOM 124 CA ALA A 13 8.872 14.340 9.077 1.00 0.00 C > ATOM 125 C ALA A 13 8.480 14.898 10.439 1.00 0.00 C > ATOM 126 O ALA A 13 9.056 15.881 10.907 1.00 0.00 O > ATOM 127 CB ALA A 13 7.923 14.851 8.003 1.00 0.00 C > ATOM 128 H ALA A 13 8.243 12.379 8.496 1.00 0.00 H > ATOM 129 HA ALA A 13 9.880 14.687 8.851 1.00 0.00 H > ATOM 130 1HB ALA A 13 7.923 15.941 8.007 1.00 0.00 H > ATOM 131 2HB ALA A 13 8.250 14.492 7.027 1.00 0.00 H > ATOM 132 3HB ALA A 13 6.916 14.488 8.205 1.00 0.00 H > ATOM 133 N ALA A 14 7.498 14.265 11.072 1.00 0.00 N > ATOM 134 CA ALA A 14 7.073 14.655 12.411 1.00 0.00 C > ATOM 135 C ALA A 14 8.195 14.463 13.423 1.00 0.00 C > ATOM 136 O ALA A 14 8.399 15.299 14.304 1.00 0.00 O > ATOM 137 CB ALA A 14 5.843 13.863 12.828 1.00 0.00 C > ATOM 138 H ALA A 14 7.034 13.494 10.614 1.00 0.00 H > ATOM 139 HA ALA A 14 6.820 15.715 12.390 1.00 0.00 H > ATOM 140 1HB ALA A 14 5.537 14.165 13.830 1.00 0.00 H > ATOM 141 2HB ALA A 14 5.030 14.056 12.127 1.00 0.00 H > ATOM 142 3HB ALA A 14 6.077 12.800 12.826 1.00 0.00 H > ATOM 143 N ALA A 15 8.920 13.358 13.292 1.00 0.00 N > ATOM 144 CA ALA A 15 10.066 13.086 14.152 1.00 0.00 C > ATOM 145 C ALA A 15 11.157 14.132 13.963 1.00 0.00 C > ATOM 146 O ALA A 15 11.776 14.579 14.928 1.00 0.00 O > ATOM 147 CB ALA A 15 10.615 11.693 13.880 1.00 0.00 C > ATOM 148 H ALA A 15 8.671 12.688 12.578 1.00 0.00 H > ATOM 149 HA ALA A 15 9.731 13.137 15.188 1.00 0.00 H > ATOM 150 1HB ALA A 15 11.469 11.506 14.529 1.00 0.00 H > ATOM 151 2HB ALA A 15 9.840 10.952 14.076 1.00 0.00 H > ATOM 152 3HB ALA A 15 10.928 11.624 12.839 1.00 0.00 H > ATOM 153 N ALA A 16 11.388 14.519 12.713 1.00 0.00 N > ATOM 154 CA ALA A 16 12.358 15.562 12.400 1.00 0.00 C > ATOM 155 C ALA A 16 11.946 16.896 13.009 1.00 0.00 C > ATOM 156 O ALA A 16 12.781 17.636 13.529 1.00 0.00 O > ATOM 157 CB ALA A 16 12.524 15.696 10.894 1.00 0.00 C > ATOM 158 H ALA A 16 10.879 14.078 11.959 1.00 0.00 H > ATOM 159 HA ALA A 16 13.315 15.276 12.837 1.00 0.00 H > ATOM 160 1HB ALA A 16 13.251 16.479 10.676 1.00 0.00 H > ATOM 161 2HB ALA A 16 12.875 14.751 10.480 1.00 0.00 H > ATOM 162 3HB ALA A 16 11.567 15.956 10.444 1.00 0.00 H > ATOM 163 N ALA A 17 10.654 17.199 12.941 1.00 0.00 N > ATOM 164 CA ALA A 17 10.119 18.413 13.544 1.00 0.00 C > ATOM 165 C ALA A 17 10.300 18.402 15.057 1.00 0.00 C > ATOM 166 O ALA A 17 10.641 19.421 15.658 1.00 0.00 O > ATOM 167 CB ALA A 17 8.648 18.577 13.189 1.00 0.00 C > ATOM 168 H ALA A 17 10.027 16.571 12.458 1.00 0.00 H > ATOM 169 HA ALA A 17 10.675 19.262 13.147 1.00 0.00 H > ATOM 170 1HB ALA A 17 8.263 19.488 13.647 1.00 0.00 H > ATOM 171 2HB ALA A 17 8.540 18.642 12.106 1.00 0.00 H > ATOM 172 3HB ALA A 17 8.087 17.721 13.559 1.00 0.00 H > ATOM 173 N ALA A 18 10.070 17.245 15.667 1.00 0.00 N > ATOM 174 CA ALA A 18 10.273 17.081 17.102 1.00 0.00 C > ATOM 175 C ALA A 18 11.736 17.283 17.477 1.00 0.00 C > ATOM 176 O ALA A 18 12.045 17.907 18.493 1.00 0.00 O > ATOM 177 CB ALA A 18 9.797 15.708 17.551 1.00 0.00 C > ATOM 178 H ALA A 18 9.747 16.458 15.123 1.00 0.00 H > ATOM 179 HA ALA A 18 9.688 17.844 17.615 1.00 0.00 H > ATOM 180 1HB ALA A 18 9.955 15.601 18.624 1.00 0.00 H > ATOM 181 2HB ALA A 18 8.735 15.600 17.328 1.00 0.00 H > ATOM 182 3HB ALA A 18 10.357 14.938 17.024 1.00 0.00 H > ATOM 183 N ALA A 19 12.632 16.753 16.653 1.00 0.00 N > ATOM 184 CA ALA A 19 14.064 16.931 16.860 1.00 0.00 C > ATOM 185 C ALA A 19 14.457 18.399 16.760 1.00 0.00 C > ATOM 186 O ALA A 19 15.272 18.888 17.542 1.00 0.00 O > ATOM 187 CB ALA A 19 14.852 16.103 15.856 1.00 0.00 C > ATOM 188 H ALA A 19 12.313 16.212 15.861 1.00 0.00 H > ATOM 189 HA ALA A 19 14.306 16.588 17.867 1.00 0.00 H > ATOM 190 1HB ALA A 19 15.920 16.246 16.024 1.00 0.00 H > ATOM 191 2HB ALA A 19 14.604 15.049 15.979 1.00 0.00 H > ATOM 192 3HB ALA A 19 14.598 16.419 14.845 1.00 0.00 H > ATOM 193 N ALA A 20 13.872 19.098 15.793 1.00 0.00 N > ATOM 194 CA ALA A 20 14.108 20.528 15.631 1.00 0.00 C > ATOM 195 C ALA A 20 13.615 21.308 16.843 1.00 0.00 C > ATOM 196 O ALA A 20 14.271 22.244 17.300 1.00 0.00 O > ATOM 197 CB ALA A 20 13.434 21.036 14.365 1.00 0.00 C > ATOM 198 H ALA A 20 13.249 18.627 15.153 1.00 0.00 H > ATOM 199 HA ALA A 20 15.183 20.686 15.546 1.00 0.00 H > ATOM 200 1HB ALA A 20 13.619 22.105 14.258 1.00 0.00 H > ATOM 201 2HB ALA A 20 13.839 20.509 13.501 1.00 0.00 H > ATOM 202 3HB ALA A 20 12.361 20.858 14.428 1.00 0.00 H > ATOM 203 N ALA A 21 12.455 20.917 17.360 1.00 0.00 N > ATOM 204 CA ALA A 21 11.903 21.538 18.558 1.00 0.00 C > ATOM 205 C ALA A 21 12.805 21.309 19.764 1.00 0.00 C > ATOM 206 O ALA A 21 12.990 22.201 20.591 1.00 0.00 O > ATOM 207 CB ALA A 21 10.505 21.004 18.835 1.00 0.00 C > ATOM 208 H ALA A 21 11.944 20.170 16.912 1.00 0.00 H > ATOM 209 HA ALA A 21 11.842 22.612 18.385 1.00 0.00 H > ATOM 210 1HB ALA A 21 10.105 21.477 19.732 1.00 0.00 H > ATOM 211 2HB ALA A 21 9.856 21.227 17.988 1.00 0.00 H > ATOM 212 3HB ALA A 21 10.550 19.926 18.983 1.00 0.00 H > ATOM 213 N ALA A 22 13.365 20.108 19.858 1.00 0.00 N > ATOM 214 CA ALA A 22 14.309 19.784 20.920 1.00 0.00 C > ATOM 215 C ALA A 22 15.583 20.610 20.796 1.00 0.00 C > ATOM 216 O ALA A 22 16.143 21.058 21.797 1.00 0.00 O > ATOM 217 CB ALA A 22 14.639 18.298 20.901 1.00 0.00 C > ATOM 218 H ALA A 22 13.131 19.401 19.175 1.00 0.00 H > ATOM 219 HA ALA A 22 13.843 20.030 21.874 1.00 0.00 H > ATOM 220 1HB ALA A 22 15.345 18.072 21.701 1.00 0.00 H > ATOM 221 2HB ALA A 22 13.726 17.721 21.050 1.00 0.00 H > ATOM 222 3HB ALA A 22 15.082 18.036 19.942 1.00 0.00 H > ATOM 223 N ALA A 23 16.036 20.808 19.563 1.00 0.00 N > ATOM 224 CA ALA A 23 17.216 21.625 19.302 1.00 0.00 C > ATOM 225 C ALA A 23 16.966 23.084 19.660 1.00 0.00 C > ATOM 226 O ALA A 23 17.854 23.770 20.167 1.00 0.00 O > ATOM 227 CB ALA A 23 17.633 21.502 17.844 1.00 0.00 C > ATOM 228 H ALA A 23 15.551 20.383 18.786 1.00 0.00 H > ATOM 229 HA ALA A 23 18.026 21.260 19.933 1.00 0.00 H > ATOM 230 1HB ALA A 23 18.515 22.117 17.665 1.00 0.00 H > ATOM 231 2HB ALA A 23 17.865 20.461 17.618 1.00 0.00 H > ATOM 232 3HB ALA A 23 16.819 21.839 17.203 1.00 0.00 H > ATOM 233 N ALA A 24 15.752 23.554 19.394 1.00 0.00 N > ATOM 234 CA ALA A 24 15.380 24.931 19.696 1.00 0.00 C > ATOM 235 C ALA A 24 15.329 25.170 21.200 1.00 0.00 C > ATOM 236 O ALA A 24 15.036 24.259 21.973 1.00 0.00 O > ATOM 237 OXT ALA A 24 15.575 26.258 21.643 1.00 0.00 O > ATOM 238 CB ALA A 24 14.039 25.269 19.061 1.00 0.00 C > ATOM 239 H ALA A 24 15.069 22.941 18.971 1.00 0.00 H > ATOM 240 HA ALA A 24 16.144 25.587 19.279 1.00 0.00 H > ATOM 241 1HB ALA A 24 13.775 26.300 19.295 1.00 0.00 H > ATOM 242 2HB ALA A 24 14.108 25.149 17.980 1.00 0.00 H > ATOM 243 3HB ALA A 24 13.273 24.601 19.451 1.00 0.00 H 526,550c526,550 < pose -79.2329 5.58034 45.6013 0.02268 -2.55286 0 -16.856 0 0 0 0 -4.91402 1.31254 0 -4.90306 0 18.5698 -37.3722 < ALA:NtermProteinFull_1 -1.77714 0.17414 1.38337 0.00106 0.46443 0 0 0 0 0 0 0 0.07009 0 0 0 0.77374 1.0897 < ALA_2 -2.07749 0.19617 1.27366 0.00094 0.34358 0 0 0 0 0 0 -0.26677 0.00578 0 -0.24285 0 0.77374 0.00677 < ALA_3 -2.56426 0.26086 1.57431 0.00093 0.10992 0 0 0 0 0 0 -0.22109 0.04099 0 -0.23084 0 0.77374 -0.25544 < ALA_4 -3.23085 0.24935 1.89793 0.00092 0.00798 0 0 0 0 0 0 -0.22274 0.078 0 -0.20021 0 0.77374 -0.64588 < ALA_5 -3.62009 0.22887 1.98011 0.00093 -0.20572 0 0 0 0 0 0 -0.22166 0.06936 0 -0.22758 0 0.77374 -1.22204 < ALA_6 -3.68676 0.255 2.04834 0.00092 -0.31717 0 0 0 0 0 0 -0.21193 0.06668 0 -0.21901 0 0.77374 -1.29018 < ALA_7 -3.68886 0.24129 2.0393 0.00093 -0.27607 0 0 0 0 0 0 -0.2188 0.0609 0 -0.22721 0 0.77374 -1.29477 < ALA_8 -3.69893 0.25382 2.05237 0.00093 -0.30097 0 0 0 0 0 0 -0.21415 0.06265 0 -0.22265 0 0.77374 -1.29318 < ALA_9 -3.69022 0.24652 2.04754 0.00093 -0.29187 0 0 0 0 0 0 -0.21798 0.06187 0 -0.22531 0 0.77374 -1.29479 < ALA_10 -3.69457 0.25078 2.0499 0.00093 -0.2976 0 0 0 0 0 0 -0.21619 0.06236 0 -0.22386 0 0.77374 -1.29452 < ALA_11 -3.69164 0.24851 2.04866 0.00093 -0.29519 0 0 0 0 0 0 -0.217 0.06251 0 -0.22454 0 0.77374 -1.29402 < ALA_12 -3.69208 0.24921 2.04827 0.00093 -0.29581 0 0 0 0 0 0 -0.21658 0.06279 0 -0.22416 0 0.77374 -1.2937 < ALA_13 -3.69302 0.24894 2.04914 0.00093 -0.29565 0 0 0 0 0 0 -0.21672 0.06209 0 -0.22435 0 0.77374 -1.29489 < ALA_14 -3.69274 0.24915 2.04866 0.00093 -0.29572 0 0 0 0 0 0 -0.21655 0.06278 0 -0.22421 0 0.77374 -1.29396 < ALA_15 -3.69205 0.24874 2.04857 0.00093 -0.29624 0 0 0 0 0 0 -0.21656 0.06275 0 -0.22422 0 0.77374 -1.29434 < ALA_16 -3.69224 0.2489 2.04805 0.00093 -0.29485 0 0 0 0 0 0 -0.21703 0.06234 0 -0.22438 0 0.77374 -1.29453 < ALA_17 -3.69211 0.24894 2.04942 0.00093 -0.29571 0 0 0 0 0 0 -0.21588 0.06293 0 -0.2241 0 0.77374 -1.29184 < ALA_18 -3.69495 0.24945 2.04972 0.00093 -0.28764 0 0 0 0 0 0 -0.21579 0.06139 0 -0.22403 0 0.77374 -1.28718 < ALA_19 -3.69897 0.25097 2.05592 0.00093 -0.29205 0 0 0 0 0 0 -0.21533 0.06347 0 -0.22494 0 0.77374 -1.28626 < ALA_20 -3.71968 0.2568 2.07522 0.00093 -0.23939 0 0 0 0 0 0 -0.21719 0.05346 0 -0.22412 0 0.77374 -1.24023 < ALA_21 -3.37576 0.22677 1.92713 0.00093 0.14828 0 0 0 0 0 0 -0.24067 0.07962 0 -0.22925 0 0.77374 -0.68921 < ALA_22 -2.72103 0.23481 1.66811 0.00093 0.09817 0 0 0 0 0 0 -0.23755 0.03658 0 -0.21162 0 0.77374 -0.35785 < ALA_23 -2.20859 0.14258 1.41672 0.00093 0.30777 0 0 0 0 0 0 -0.25985 0.00116 0 -0.19961 0 0.77374 -0.02514 < ALA:CtermProteinFull_24 -2.23886 0.11975 1.72081 0.00121 0.54464 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.9213 --- > pose -79.2326 5.58045 45.601 0.02268 -2.55283 0 -16.8561 0 0 0 0 -4.91405 1.31253 0 -4.90309 0 18.5698 -37.3722 > ALA:NtermProteinFull_1 -1.77689 0.17417 1.38316 0.00106 0.46452 0 0 0 0 0 0 0 0.07006 0 0 0 0.77374 1.08981 > ALA_2 -2.07736 0.19618 1.27363 0.00094 0.34362 0 0 0 0 0 0 -0.26679 0.00576 0 -0.24285 0 0.77374 0.00686 > ALA_3 -2.56431 0.26092 1.57435 0.00093 0.10988 0 0 0 0 0 0 -0.22113 0.04092 0 -0.23087 0 0.77374 -0.25557 > ALA_4 -3.23074 0.24937 1.89779 0.00092 0.00795 0 0 0 0 0 0 -0.22273 0.078 0 -0.20023 0 0.77374 -0.64593 > ALA_5 -3.61971 0.22884 1.97989 0.00093 -0.20559 0 0 0 0 0 0 -0.22165 0.06937 0 -0.22757 0 0.77374 -1.22174 > ALA_6 -3.68668 0.25498 2.04829 0.00092 -0.31717 0 0 0 0 0 0 -0.21194 0.06661 0 -0.21901 0 0.77374 -1.29025 > ALA_7 -3.68903 0.24134 2.03944 0.00093 -0.27617 0 0 0 0 0 0 -0.21881 0.06085 0 -0.22722 0 0.77374 -1.29493 > ALA_8 -3.69887 0.25382 2.05234 0.00093 -0.30094 0 0 0 0 0 0 -0.21414 0.06272 0 -0.22265 0 0.77374 -1.29306 > ALA_9 -3.69012 0.2465 2.04746 0.00093 -0.29181 0 0 0 0 0 0 -0.21797 0.06192 0 -0.2253 0 0.77374 -1.29466 > ALA_10 -3.6947 0.25078 2.04997 0.00093 -0.29764 0 0 0 0 0 0 -0.21621 0.06235 0 -0.22387 0 0.77374 -1.29464 > ALA_11 -3.69176 0.24853 2.04874 0.00093 -0.29524 0 0 0 0 0 0 -0.21699 0.06252 0 -0.22454 0 0.77374 -1.29408 > ALA_12 -3.69205 0.2492 2.04824 0.00093 -0.29577 0 0 0 0 0 0 -0.21657 0.06282 0 -0.22415 0 0.77374 -1.29361 > ALA_13 -3.69296 0.24892 2.0491 0.00093 -0.29563 0 0 0 0 0 0 -0.21674 0.06211 0 -0.22436 0 0.77374 -1.2949 > ALA_14 -3.69283 0.24919 2.04873 0.00093 -0.29576 0 0 0 0 0 0 -0.21656 0.06272 0 -0.22422 0 0.77374 -1.29406 > ALA_15 -3.69211 0.24879 2.04861 0.00093 -0.29624 0 0 0 0 0 0 -0.21656 0.06277 0 -0.22422 0 0.77374 -1.29429 > ALA_16 -3.69214 0.24888 2.04798 0.00093 -0.29482 0 0 0 0 0 0 -0.21705 0.0624 0 -0.22439 0 0.77374 -1.29446 > ALA_17 -3.69216 0.24896 2.04946 0.00093 -0.29571 0 0 0 0 0 0 -0.21588 0.0629 0 -0.22411 0 0.77374 -1.29187 > ALA_18 -3.69506 0.24948 2.04979 0.00093 -0.28768 0 0 0 0 0 0 -0.21578 0.0614 0 -0.22402 0 0.77374 -1.2872 > ALA_19 -3.69891 0.25093 2.05588 0.00093 -0.29206 0 0 0 0 0 0 -0.21533 0.06352 0 -0.22494 0 0.77374 -1.28625 > ALA_20 -3.71975 0.25681 2.07528 0.00093 -0.2394 0 0 0 0 0 0 -0.21718 0.0534 0 -0.22411 0 0.77374 -1.24029 > ALA_21 -3.37583 0.22677 1.92717 0.00093 0.14827 0 0 0 0 0 0 -0.24065 0.07965 0 -0.22925 0 0.77374 -0.68919 > ALA_22 -2.72101 0.23477 1.6681 0.00093 0.09814 0 0 0 0 0 0 -0.23755 0.03659 0 -0.21162 0 0.77374 -0.35791 > ALA_23 -2.20865 0.14258 1.41676 0.00093 0.3078 0 0 0 0 0 0 -0.25984 0.00116 0 -0.19959 0 0.77374 -0.0251 > ALA:CtermProteinFull_24 -2.23892 0.11975 1.72087 0.00121 0.54463 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.92129 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0010.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0010.pdb 22c22 < ATOM 13 N ALA A 2 1.773 2.141 -1.091 1.00 0.00 N --- > ATOM 13 N ALA A 2 1.774 2.141 -1.091 1.00 0.00 N 25,26c25,26 < ATOM 16 O ALA A 2 2.476 5.292 0.325 1.00 0.00 O < ATOM 17 CB ALA A 2 1.984 4.027 -2.636 1.00 0.00 C --- > ATOM 16 O ALA A 2 2.476 5.292 0.324 1.00 0.00 O > ATOM 17 CB ALA A 2 1.985 4.027 -2.636 1.00 0.00 C 29,31c29,31 < ATOM 20 1HB ALA A 2 2.388 5.034 -2.738 1.00 0.00 H < ATOM 21 2HB ALA A 2 2.430 3.378 -3.390 1.00 0.00 H < ATOM 22 3HB ALA A 2 0.905 4.054 -2.773 1.00 0.00 H --- > ATOM 20 1HB ALA A 2 2.389 5.034 -2.738 1.00 0.00 H > ATOM 21 2HB ALA A 2 2.431 3.378 -3.390 1.00 0.00 H > ATOM 22 3HB ALA A 2 0.905 4.054 -2.774 1.00 0.00 H 33,46c33,46 < ATOM 24 CA ALA A 3 -0.147 5.062 1.193 1.00 0.00 C < ATOM 25 C ALA A 3 0.529 4.874 2.545 1.00 0.00 C < ATOM 26 O ALA A 3 0.725 5.834 3.290 1.00 0.00 O < ATOM 27 CB ALA A 3 -1.628 4.727 1.291 1.00 0.00 C < ATOM 28 H ALA A 3 -0.047 3.525 -0.293 1.00 0.00 H < ATOM 29 HA ALA A 3 -0.040 6.108 0.908 1.00 0.00 H < ATOM 30 1HB ALA A 3 -2.091 5.344 2.061 1.00 0.00 H < ATOM 31 2HB ALA A 3 -2.110 4.921 0.333 1.00 0.00 H < ATOM 32 3HB ALA A 3 -1.747 3.676 1.550 1.00 0.00 H < ATOM 33 N ALA A 4 0.883 3.632 2.857 1.00 0.00 N < ATOM 34 CA ALA A 4 1.588 3.324 4.096 1.00 0.00 C < ATOM 35 C ALA A 4 2.980 3.943 4.106 1.00 0.00 C < ATOM 36 O ALA A 4 3.437 4.449 5.131 1.00 0.00 O < ATOM 37 CB ALA A 4 1.676 1.818 4.295 1.00 0.00 C --- > ATOM 24 CA ALA A 3 -0.148 5.061 1.192 1.00 0.00 C > ATOM 25 C ALA A 3 0.528 4.874 2.545 1.00 0.00 C > ATOM 26 O ALA A 3 0.724 5.835 3.290 1.00 0.00 O > ATOM 27 CB ALA A 3 -1.629 4.726 1.290 1.00 0.00 C > ATOM 28 H ALA A 3 -0.047 3.524 -0.294 1.00 0.00 H > ATOM 29 HA ALA A 3 -0.041 6.108 0.907 1.00 0.00 H > ATOM 30 1HB ALA A 3 -2.091 5.344 2.060 1.00 0.00 H > ATOM 31 2HB ALA A 3 -2.110 4.921 0.332 1.00 0.00 H > ATOM 32 3HB ALA A 3 -1.747 3.675 1.549 1.00 0.00 H > ATOM 33 N ALA A 4 0.883 3.632 2.856 1.00 0.00 N > ATOM 34 CA ALA A 4 1.587 3.325 4.096 1.00 0.00 C > ATOM 35 C ALA A 4 2.979 3.944 4.106 1.00 0.00 C > ATOM 36 O ALA A 4 3.436 4.450 5.131 1.00 0.00 O > ATOM 37 CB ALA A 4 1.676 1.819 4.295 1.00 0.00 C 48,49c48,49 < ATOM 39 HA ALA A 4 1.024 3.757 4.922 1.00 0.00 H < ATOM 40 1HB ALA A 4 2.205 1.605 5.224 1.00 0.00 H --- > ATOM 39 HA ALA A 4 1.023 3.758 4.922 1.00 0.00 H > ATOM 40 1HB ALA A 4 2.204 1.605 5.224 1.00 0.00 H 51,60c51,60 < ATOM 42 3HB ALA A 4 2.216 1.373 3.460 1.00 0.00 H < ATOM 43 N ALA A 5 3.650 3.899 2.960 1.00 0.00 N < ATOM 44 CA ALA A 5 4.960 4.522 2.814 1.00 0.00 C < ATOM 45 C ALA A 5 4.878 6.030 3.011 1.00 0.00 C < ATOM 46 O ALA A 5 5.749 6.632 3.639 1.00 0.00 O < ATOM 47 CB ALA A 5 5.552 4.198 1.450 1.00 0.00 C < ATOM 48 H ALA A 5 3.241 3.423 2.169 1.00 0.00 H < ATOM 49 HA ALA A 5 5.614 4.119 3.587 1.00 0.00 H < ATOM 50 1HB ALA A 5 6.530 4.669 1.356 1.00 0.00 H < ATOM 51 2HB ALA A 5 5.658 3.118 1.347 1.00 0.00 H --- > ATOM 42 3HB ALA A 4 2.215 1.373 3.460 1.00 0.00 H > ATOM 43 N ALA A 5 3.649 3.900 2.960 1.00 0.00 N > ATOM 44 CA ALA A 5 4.959 4.523 2.814 1.00 0.00 C > ATOM 45 C ALA A 5 4.877 6.031 3.010 1.00 0.00 C > ATOM 46 O ALA A 5 5.748 6.633 3.639 1.00 0.00 O > ATOM 47 CB ALA A 5 5.551 4.198 1.450 1.00 0.00 C > ATOM 48 H ALA A 5 3.240 3.423 2.169 1.00 0.00 H > ATOM 49 HA ALA A 5 5.614 4.120 3.588 1.00 0.00 H > ATOM 50 1HB ALA A 5 6.530 4.670 1.357 1.00 0.00 H > ATOM 51 2HB ALA A 5 5.658 3.118 1.348 1.00 0.00 H 62,252c62,252 < ATOM 53 N ALA A 6 3.827 6.636 2.469 1.00 0.00 N < ATOM 54 CA ALA A 6 3.592 8.064 2.644 1.00 0.00 C < ATOM 55 C ALA A 6 3.345 8.407 4.108 1.00 0.00 C < ATOM 56 O ALA A 6 3.837 9.418 4.610 1.00 0.00 O < ATOM 57 CB ALA A 6 2.416 8.516 1.790 1.00 0.00 C < ATOM 58 H ALA A 6 3.174 6.094 1.922 1.00 0.00 H < ATOM 59 HA ALA A 6 4.487 8.597 2.323 1.00 0.00 H < ATOM 60 1HB ALA A 6 2.253 9.585 1.932 1.00 0.00 H < ATOM 61 2HB ALA A 6 2.631 8.318 0.740 1.00 0.00 H < ATOM 62 3HB ALA A 6 1.521 7.971 2.086 1.00 0.00 H < ATOM 63 N ALA A 7 2.582 7.558 4.788 1.00 0.00 N < ATOM 64 CA ALA A 7 2.327 7.731 6.213 1.00 0.00 C < ATOM 65 C ALA A 7 3.614 7.629 7.020 1.00 0.00 C < ATOM 66 O ALA A 7 3.830 8.391 7.963 1.00 0.00 O < ATOM 67 CB ALA A 7 1.315 6.704 6.699 1.00 0.00 C < ATOM 68 H ALA A 7 2.168 6.773 4.306 1.00 0.00 H < ATOM 69 HA ALA A 7 1.916 8.730 6.365 1.00 0.00 H < ATOM 70 1HB ALA A 7 1.135 6.846 7.764 1.00 0.00 H < ATOM 71 2HB ALA A 7 0.380 6.827 6.153 1.00 0.00 H < ATOM 72 3HB ALA A 7 1.705 5.701 6.528 1.00 0.00 H < ATOM 73 N ALA A 8 4.469 6.683 6.644 1.00 0.00 N < ATOM 74 CA ALA A 8 5.767 6.524 7.289 1.00 0.00 C < ATOM 75 C ALA A 8 6.641 7.753 7.080 1.00 0.00 C < ATOM 76 O ALA A 8 7.332 8.199 7.996 1.00 0.00 O < ATOM 77 CB ALA A 8 6.469 5.280 6.764 1.00 0.00 C < ATOM 78 H ALA A 8 4.212 6.059 5.893 1.00 0.00 H < ATOM 79 HA ALA A 8 5.601 6.410 8.360 1.00 0.00 H < ATOM 80 1HB ALA A 8 7.437 5.174 7.254 1.00 0.00 H < ATOM 81 2HB ALA A 8 5.859 4.401 6.973 1.00 0.00 H < ATOM 82 3HB ALA A 8 6.616 5.372 5.689 1.00 0.00 H < ATOM 83 N ALA A 9 6.606 8.299 5.869 1.00 0.00 N < ATOM 84 CA ALA A 9 7.342 9.518 5.556 1.00 0.00 C < ATOM 85 C ALA A 9 6.838 10.693 6.382 1.00 0.00 C < ATOM 86 O ALA A 9 7.624 11.507 6.867 1.00 0.00 O < ATOM 87 CB ALA A 9 7.239 9.833 4.070 1.00 0.00 C < ATOM 88 H ALA A 9 6.055 7.858 5.146 1.00 0.00 H < ATOM 89 HA ALA A 9 8.390 9.356 5.810 1.00 0.00 H < ATOM 90 1HB ALA A 9 7.793 10.745 3.853 1.00 0.00 H < ATOM 91 2HB ALA A 9 7.657 9.008 3.494 1.00 0.00 H < ATOM 92 3HB ALA A 9 6.193 9.971 3.800 1.00 0.00 H < ATOM 93 N ALA A 10 5.521 10.778 6.540 1.00 0.00 N < ATOM 94 CA ALA A 10 4.913 11.815 7.364 1.00 0.00 C < ATOM 95 C ALA A 10 5.337 11.680 8.821 1.00 0.00 C < ATOM 96 O ALA A 10 5.612 12.675 9.492 1.00 0.00 O < ATOM 97 CB ALA A 10 3.396 11.764 7.248 1.00 0.00 C < ATOM 98 H ALA A 10 4.926 10.106 6.077 1.00 0.00 H < ATOM 99 HA ALA A 10 5.262 12.783 7.003 1.00 0.00 H < ATOM 100 1HB ALA A 10 2.957 12.544 7.869 1.00 0.00 H < ATOM 101 2HB ALA A 10 3.106 11.920 6.209 1.00 0.00 H < ATOM 102 3HB ALA A 10 3.039 10.791 7.581 1.00 0.00 H < ATOM 103 N ALA A 11 5.387 10.444 9.305 1.00 0.00 N < ATOM 104 CA ALA A 11 5.843 10.171 10.663 1.00 0.00 C < ATOM 105 C ALA A 11 7.299 10.578 10.848 1.00 0.00 C < ATOM 106 O ALA A 11 7.671 11.136 11.880 1.00 0.00 O < ATOM 107 CB ALA A 11 5.660 8.697 10.997 1.00 0.00 C < ATOM 108 H ALA A 11 5.102 9.673 8.717 1.00 0.00 H < ATOM 109 HA ALA A 11 5.239 10.765 11.349 1.00 0.00 H < ATOM 110 1HB ALA A 11 6.004 8.509 12.014 1.00 0.00 H < ATOM 111 2HB ALA A 11 4.605 8.434 10.917 1.00 0.00 H < ATOM 112 3HB ALA A 11 6.238 8.092 10.300 1.00 0.00 H < ATOM 113 N ALA A 12 8.119 10.296 9.842 1.00 0.00 N < ATOM 114 CA ALA A 12 9.522 10.693 9.863 1.00 0.00 C < ATOM 115 C ALA A 12 9.665 12.209 9.892 1.00 0.00 C < ATOM 116 O ALA A 12 10.513 12.749 10.604 1.00 0.00 O < ATOM 117 CB ALA A 12 10.254 10.116 8.660 1.00 0.00 C < ATOM 118 H ALA A 12 7.762 9.794 9.042 1.00 0.00 H < ATOM 119 HA ALA A 12 9.972 10.297 10.773 1.00 0.00 H < ATOM 120 1HB ALA A 12 11.300 10.421 8.690 1.00 0.00 H < ATOM 121 2HB ALA A 12 10.192 9.028 8.684 1.00 0.00 H < ATOM 122 3HB ALA A 12 9.795 10.485 7.744 1.00 0.00 H < ATOM 123 N ALA A 13 8.831 12.893 9.115 1.00 0.00 N < ATOM 124 CA ALA A 13 8.817 14.351 9.102 1.00 0.00 C < ATOM 125 C ALA A 13 8.418 14.910 10.462 1.00 0.00 C < ATOM 126 O ALA A 13 8.991 15.893 10.932 1.00 0.00 O < ATOM 127 CB ALA A 13 7.875 14.862 8.022 1.00 0.00 C < ATOM 128 H ALA A 13 8.191 12.389 8.519 1.00 0.00 H < ATOM 129 HA ALA A 13 9.827 14.697 8.882 1.00 0.00 H < ATOM 130 1HB ALA A 13 7.875 15.952 8.025 1.00 0.00 H < ATOM 131 2HB ALA A 13 8.207 14.501 7.049 1.00 0.00 H < ATOM 132 3HB ALA A 13 6.867 14.499 8.218 1.00 0.00 H < ATOM 133 N ALA A 14 7.432 14.278 11.089 1.00 0.00 N < ATOM 134 CA ALA A 14 6.999 14.670 12.425 1.00 0.00 C < ATOM 135 C ALA A 14 8.115 14.478 13.444 1.00 0.00 C < ATOM 136 O ALA A 14 8.314 15.314 14.325 1.00 0.00 O < ATOM 137 CB ALA A 14 5.766 13.878 12.836 1.00 0.00 C < ATOM 138 H ALA A 14 6.970 13.507 10.629 1.00 0.00 H < ATOM 139 HA ALA A 14 6.746 15.730 12.402 1.00 0.00 H < ATOM 140 1HB ALA A 14 5.455 14.182 13.835 1.00 0.00 H < ATOM 141 2HB ALA A 14 4.958 14.071 12.130 1.00 0.00 H < ATOM 142 3HB ALA A 14 6.000 12.815 12.836 1.00 0.00 H < ATOM 143 N ALA A 15 8.840 13.372 13.318 1.00 0.00 N < ATOM 144 CA ALA A 15 9.980 13.101 14.186 1.00 0.00 C < ATOM 145 C ALA A 15 11.073 14.146 14.002 1.00 0.00 C < ATOM 146 O ALA A 15 11.686 14.594 14.971 1.00 0.00 O < ATOM 147 CB ALA A 15 10.530 11.708 13.917 1.00 0.00 C < ATOM 148 H ALA A 15 8.595 12.702 12.604 1.00 0.00 H < ATOM 149 HA ALA A 15 9.639 13.153 15.220 1.00 0.00 H < ATOM 150 1HB ALA A 15 11.381 11.520 14.572 1.00 0.00 H < ATOM 151 2HB ALA A 15 9.754 10.967 14.109 1.00 0.00 H < ATOM 152 3HB ALA A 15 10.850 11.637 12.879 1.00 0.00 H < ATOM 153 N ALA A 16 11.312 14.532 12.753 1.00 0.00 N < ATOM 154 CA ALA A 16 12.284 15.574 12.445 1.00 0.00 C < ATOM 155 C ALA A 16 11.870 16.909 13.051 1.00 0.00 C < ATOM 156 O ALA A 16 12.702 17.649 13.576 1.00 0.00 O < ATOM 157 CB ALA A 16 12.459 15.708 10.940 1.00 0.00 C < ATOM 158 H ALA A 16 10.807 14.091 11.997 1.00 0.00 H < ATOM 159 HA ALA A 16 13.238 15.288 12.888 1.00 0.00 H < ATOM 160 1HB ALA A 16 13.187 16.490 10.726 1.00 0.00 H < ATOM 161 2HB ALA A 16 12.811 14.762 10.529 1.00 0.00 H < ATOM 162 3HB ALA A 16 11.504 15.967 10.484 1.00 0.00 H < ATOM 163 N ALA A 17 10.578 17.213 12.974 1.00 0.00 N < ATOM 164 CA ALA A 17 10.040 18.428 13.574 1.00 0.00 C < ATOM 165 C ALA A 17 10.212 18.418 15.087 1.00 0.00 C < ATOM 166 O ALA A 17 10.550 19.437 15.690 1.00 0.00 O < ATOM 167 CB ALA A 17 8.572 18.593 13.210 1.00 0.00 C < ATOM 168 H ALA A 17 9.953 16.585 12.489 1.00 0.00 H < ATOM 169 HA ALA A 17 10.599 19.276 13.180 1.00 0.00 H < ATOM 170 1HB ALA A 17 8.184 19.505 13.665 1.00 0.00 H < ATOM 171 2HB ALA A 17 8.471 18.657 12.126 1.00 0.00 H < ATOM 172 3HB ALA A 17 8.008 17.737 13.576 1.00 0.00 H < ATOM 173 N ALA A 18 9.978 17.261 15.697 1.00 0.00 N < ATOM 174 CA ALA A 18 10.172 17.099 17.133 1.00 0.00 C < ATOM 175 C ALA A 18 11.632 17.300 17.517 1.00 0.00 C < ATOM 176 O ALA A 18 11.936 17.924 18.534 1.00 0.00 O < ATOM 177 CB ALA A 18 9.692 15.726 17.581 1.00 0.00 C < ATOM 178 H ALA A 18 9.656 16.474 15.152 1.00 0.00 H < ATOM 179 HA ALA A 18 9.584 17.862 17.643 1.00 0.00 H < ATOM 180 1HB ALA A 18 9.844 15.620 18.655 1.00 0.00 H < ATOM 181 2HB ALA A 18 8.632 15.619 17.352 1.00 0.00 H < ATOM 182 3HB ALA A 18 10.255 14.955 17.057 1.00 0.00 H < ATOM 183 N ALA A 19 12.533 16.768 16.698 1.00 0.00 N < ATOM 184 CA ALA A 19 13.964 16.946 16.914 1.00 0.00 C < ATOM 185 C ALA A 19 14.358 18.414 16.815 1.00 0.00 C < ATOM 186 O ALA A 19 15.169 18.904 17.602 1.00 0.00 O < ATOM 187 CB ALA A 19 14.758 16.117 15.914 1.00 0.00 C < ATOM 188 H ALA A 19 12.219 16.227 15.906 1.00 0.00 H < ATOM 189 HA ALA A 19 14.200 16.604 17.922 1.00 0.00 H < ATOM 190 1HB ALA A 19 15.824 16.260 16.088 1.00 0.00 H < ATOM 191 2HB ALA A 19 14.508 15.063 16.037 1.00 0.00 H < ATOM 192 3HB ALA A 19 14.510 16.433 14.902 1.00 0.00 H < ATOM 193 N ALA A 20 13.780 19.113 15.844 1.00 0.00 N < ATOM 194 CA ALA A 20 14.017 20.542 15.683 1.00 0.00 C < ATOM 195 C ALA A 20 13.518 21.323 16.892 1.00 0.00 C < ATOM 196 O ALA A 20 14.173 22.258 17.352 1.00 0.00 O < ATOM 197 CB ALA A 20 13.349 21.050 14.413 1.00 0.00 C < ATOM 198 H ALA A 20 13.160 18.641 15.201 1.00 0.00 H < ATOM 199 HA ALA A 20 15.092 20.700 15.603 1.00 0.00 H < ATOM 200 1HB ALA A 20 13.535 22.119 14.307 1.00 0.00 H < ATOM 201 2HB ALA A 20 13.758 20.523 13.551 1.00 0.00 H < ATOM 202 3HB ALA A 20 12.276 20.873 14.471 1.00 0.00 H < ATOM 203 N ALA A 21 12.355 20.934 17.403 1.00 0.00 N < ATOM 204 CA ALA A 21 11.796 21.556 18.597 1.00 0.00 C < ATOM 205 C ALA A 21 12.690 21.326 19.808 1.00 0.00 C < ATOM 206 O ALA A 21 12.871 22.218 20.637 1.00 0.00 O < ATOM 207 CB ALA A 21 10.395 21.024 18.865 1.00 0.00 C < ATOM 208 H ALA A 21 11.845 20.187 16.952 1.00 0.00 H < ATOM 209 HA ALA A 21 11.738 22.631 18.423 1.00 0.00 H < ATOM 210 1HB ALA A 21 9.991 21.499 19.759 1.00 0.00 H < ATOM 211 2HB ALA A 21 9.752 21.248 18.014 1.00 0.00 H < ATOM 212 3HB ALA A 21 10.438 19.947 19.014 1.00 0.00 H < ATOM 213 N ALA A 22 13.249 20.124 19.905 1.00 0.00 N < ATOM 214 CA ALA A 22 14.186 19.799 20.973 1.00 0.00 C < ATOM 215 C ALA A 22 15.461 20.624 20.858 1.00 0.00 C < ATOM 216 O ALA A 22 16.016 21.072 21.861 1.00 0.00 O < ATOM 217 CB ALA A 22 14.515 18.313 20.956 1.00 0.00 C < ATOM 218 H ALA A 22 13.018 19.418 19.221 1.00 0.00 H < ATOM 219 HA ALA A 22 13.714 20.045 21.925 1.00 0.00 H < ATOM 220 1HB ALA A 22 15.216 18.086 21.759 1.00 0.00 H < ATOM 221 2HB ALA A 22 13.601 17.737 21.098 1.00 0.00 H < ATOM 222 3HB ALA A 22 14.963 18.051 19.999 1.00 0.00 H < ATOM 223 N ALA A 23 15.922 20.823 19.627 1.00 0.00 N < ATOM 224 CA ALA A 23 17.103 21.639 19.374 1.00 0.00 C < ATOM 225 C ALA A 23 16.851 23.099 19.728 1.00 0.00 C < ATOM 226 O ALA A 23 17.735 23.785 20.241 1.00 0.00 O < ATOM 227 CB ALA A 23 17.531 21.514 17.919 1.00 0.00 C < ATOM 228 H ALA A 23 15.441 20.398 18.847 1.00 0.00 H < ATOM 229 HA ALA A 23 17.909 21.275 20.011 1.00 0.00 H < ATOM 230 1HB ALA A 23 18.415 22.129 17.745 1.00 0.00 H < ATOM 231 2HB ALA A 23 17.765 20.473 17.696 1.00 0.00 H < ATOM 232 3HB ALA A 23 16.723 21.851 17.272 1.00 0.00 H < ATOM 233 N ALA A 24 15.639 23.568 19.452 1.00 0.00 N < ATOM 234 CA ALA A 24 15.266 24.946 19.749 1.00 0.00 C < ATOM 235 C ALA A 24 15.211 25.190 21.252 1.00 0.00 C < ATOM 236 O ALA A 24 14.917 24.280 22.028 1.00 0.00 O < ATOM 237 OXT ALA A 24 15.455 26.279 21.693 1.00 0.00 O < ATOM 238 CB ALA A 24 13.926 25.281 19.110 1.00 0.00 C < ATOM 239 H ALA A 24 14.960 22.955 19.025 1.00 0.00 H < ATOM 240 HA ALA A 24 16.030 25.602 19.332 1.00 0.00 H < ATOM 241 1HB ALA A 24 13.661 26.313 19.341 1.00 0.00 H < ATOM 242 2HB ALA A 24 13.998 25.158 18.029 1.00 0.00 H < ATOM 243 3HB ALA A 24 13.160 24.614 19.500 1.00 0.00 H --- > ATOM 53 N ALA A 6 3.826 6.637 2.469 1.00 0.00 N > ATOM 54 CA ALA A 6 3.591 8.065 2.644 1.00 0.00 C > ATOM 55 C ALA A 6 3.344 8.407 4.107 1.00 0.00 C > ATOM 56 O ALA A 6 3.835 9.419 4.609 1.00 0.00 O > ATOM 57 CB ALA A 6 2.415 8.516 1.790 1.00 0.00 C > ATOM 58 H ALA A 6 3.173 6.094 1.922 1.00 0.00 H > ATOM 59 HA ALA A 6 4.486 8.598 2.322 1.00 0.00 H > ATOM 60 1HB ALA A 6 2.251 9.585 1.931 1.00 0.00 H > ATOM 61 2HB ALA A 6 2.630 8.318 0.740 1.00 0.00 H > ATOM 62 3HB ALA A 6 1.520 7.971 2.085 1.00 0.00 H > ATOM 63 N ALA A 7 2.581 7.559 4.788 1.00 0.00 N > ATOM 64 CA ALA A 7 2.325 7.732 6.213 1.00 0.00 C > ATOM 65 C ALA A 7 3.613 7.630 7.020 1.00 0.00 C > ATOM 66 O ALA A 7 3.827 8.392 7.963 1.00 0.00 O > ATOM 67 CB ALA A 7 1.313 6.704 6.698 1.00 0.00 C > ATOM 68 H ALA A 7 2.167 6.774 4.305 1.00 0.00 H > ATOM 69 HA ALA A 7 1.914 8.730 6.364 1.00 0.00 H > ATOM 70 1HB ALA A 7 1.133 6.846 7.764 1.00 0.00 H > ATOM 71 2HB ALA A 7 0.378 6.828 6.152 1.00 0.00 H > ATOM 72 3HB ALA A 7 1.703 5.702 6.527 1.00 0.00 H > ATOM 73 N ALA A 8 4.467 6.685 6.644 1.00 0.00 N > ATOM 74 CA ALA A 8 5.765 6.525 7.289 1.00 0.00 C > ATOM 75 C ALA A 8 6.639 7.755 7.080 1.00 0.00 C > ATOM 76 O ALA A 8 7.330 8.200 7.996 1.00 0.00 O > ATOM 77 CB ALA A 8 6.468 5.281 6.764 1.00 0.00 C > ATOM 78 H ALA A 8 4.211 6.060 5.893 1.00 0.00 H > ATOM 79 HA ALA A 8 5.599 6.411 8.360 1.00 0.00 H > ATOM 80 1HB ALA A 8 7.436 5.176 7.255 1.00 0.00 H > ATOM 81 2HB ALA A 8 5.857 4.403 6.973 1.00 0.00 H > ATOM 82 3HB ALA A 8 6.615 5.373 5.689 1.00 0.00 H > ATOM 83 N ALA A 9 6.604 8.300 5.869 1.00 0.00 N > ATOM 84 CA ALA A 9 7.340 9.519 5.556 1.00 0.00 C > ATOM 85 C ALA A 9 6.835 10.695 6.382 1.00 0.00 C > ATOM 86 O ALA A 9 7.622 11.509 6.867 1.00 0.00 O > ATOM 87 CB ALA A 9 7.237 9.834 4.070 1.00 0.00 C > ATOM 88 H ALA A 9 6.053 7.859 5.146 1.00 0.00 H > ATOM 89 HA ALA A 9 8.388 9.357 5.810 1.00 0.00 H > ATOM 90 1HB ALA A 9 7.792 10.747 3.853 1.00 0.00 H > ATOM 91 2HB ALA A 9 7.656 9.009 3.494 1.00 0.00 H > ATOM 92 3HB ALA A 9 6.192 9.972 3.800 1.00 0.00 H > ATOM 93 N ALA A 10 5.519 10.779 6.539 1.00 0.00 N > ATOM 94 CA ALA A 10 4.910 11.817 7.364 1.00 0.00 C > ATOM 95 C ALA A 10 5.334 11.682 8.821 1.00 0.00 C > ATOM 96 O ALA A 10 5.609 12.676 9.492 1.00 0.00 O > ATOM 97 CB ALA A 10 3.394 11.765 7.247 1.00 0.00 C > ATOM 98 H ALA A 10 4.924 10.107 6.076 1.00 0.00 H > ATOM 99 HA ALA A 10 5.259 12.784 7.003 1.00 0.00 H > ATOM 100 1HB ALA A 10 2.954 12.545 7.868 1.00 0.00 H > ATOM 101 2HB ALA A 10 3.104 11.921 6.208 1.00 0.00 H > ATOM 102 3HB ALA A 10 3.037 10.792 7.580 1.00 0.00 H > ATOM 103 N ALA A 11 5.384 10.445 9.305 1.00 0.00 N > ATOM 104 CA ALA A 11 5.840 10.172 10.663 1.00 0.00 C > ATOM 105 C ALA A 11 7.296 10.580 10.848 1.00 0.00 C > ATOM 106 O ALA A 11 7.667 11.139 11.880 1.00 0.00 O > ATOM 107 CB ALA A 11 5.657 8.699 10.997 1.00 0.00 C > ATOM 108 H ALA A 11 5.100 9.675 8.717 1.00 0.00 H > ATOM 109 HA ALA A 11 5.236 10.767 11.348 1.00 0.00 H > ATOM 110 1HB ALA A 11 6.001 8.511 12.013 1.00 0.00 H > ATOM 111 2HB ALA A 11 4.602 8.436 10.916 1.00 0.00 H > ATOM 112 3HB ALA A 11 6.235 8.094 10.300 1.00 0.00 H > ATOM 113 N ALA A 12 8.116 10.298 9.842 1.00 0.00 N > ATOM 114 CA ALA A 12 9.519 10.696 9.863 1.00 0.00 C > ATOM 115 C ALA A 12 9.662 12.212 9.893 1.00 0.00 C > ATOM 116 O ALA A 12 10.509 12.751 10.604 1.00 0.00 O > ATOM 117 CB ALA A 12 10.251 10.119 8.660 1.00 0.00 C > ATOM 118 H ALA A 12 7.759 9.796 9.042 1.00 0.00 H > ATOM 119 HA ALA A 12 9.969 10.300 10.774 1.00 0.00 H > ATOM 120 1HB ALA A 12 11.297 10.424 8.690 1.00 0.00 H > ATOM 121 2HB ALA A 12 10.190 9.031 8.684 1.00 0.00 H > ATOM 122 3HB ALA A 12 9.793 10.487 7.744 1.00 0.00 H > ATOM 123 N ALA A 13 8.828 12.895 9.116 1.00 0.00 N > ATOM 124 CA ALA A 13 8.814 14.353 9.102 1.00 0.00 C > ATOM 125 C ALA A 13 8.414 14.912 10.462 1.00 0.00 C > ATOM 126 O ALA A 13 8.987 15.895 10.932 1.00 0.00 O > ATOM 127 CB ALA A 13 7.872 14.864 8.022 1.00 0.00 C > ATOM 128 H ALA A 13 8.188 12.391 8.519 1.00 0.00 H > ATOM 129 HA ALA A 13 9.824 14.699 8.882 1.00 0.00 H > ATOM 130 1HB ALA A 13 7.872 15.954 8.025 1.00 0.00 H > ATOM 131 2HB ALA A 13 8.204 14.503 7.049 1.00 0.00 H > ATOM 132 3HB ALA A 13 6.864 14.501 8.218 1.00 0.00 H > ATOM 133 N ALA A 14 7.428 14.280 11.089 1.00 0.00 N > ATOM 134 CA ALA A 14 6.995 14.672 12.425 1.00 0.00 C > ATOM 135 C ALA A 14 8.110 14.480 13.444 1.00 0.00 C > ATOM 136 O ALA A 14 8.310 15.317 14.325 1.00 0.00 O > ATOM 137 CB ALA A 14 5.762 13.880 12.835 1.00 0.00 C > ATOM 138 H ALA A 14 6.966 13.509 10.628 1.00 0.00 H > ATOM 139 HA ALA A 14 6.742 15.732 12.402 1.00 0.00 H > ATOM 140 1HB ALA A 14 5.450 14.184 13.835 1.00 0.00 H > ATOM 141 2HB ALA A 14 4.954 14.073 12.129 1.00 0.00 H > ATOM 142 3HB ALA A 14 5.996 12.817 12.836 1.00 0.00 H > ATOM 143 N ALA A 15 8.836 13.374 13.319 1.00 0.00 N > ATOM 144 CA ALA A 15 9.976 13.104 14.186 1.00 0.00 C > ATOM 145 C ALA A 15 11.068 14.149 14.002 1.00 0.00 C > ATOM 146 O ALA A 15 11.682 14.597 14.971 1.00 0.00 O > ATOM 147 CB ALA A 15 10.527 11.710 13.918 1.00 0.00 C > ATOM 148 H ALA A 15 8.591 12.704 12.604 1.00 0.00 H > ATOM 149 HA ALA A 15 9.635 13.155 15.220 1.00 0.00 H > ATOM 150 1HB ALA A 15 11.377 11.523 14.573 1.00 0.00 H > ATOM 151 2HB ALA A 15 9.751 10.969 14.110 1.00 0.00 H > ATOM 152 3HB ALA A 15 10.846 11.640 12.880 1.00 0.00 H > ATOM 153 N ALA A 16 11.308 14.534 12.753 1.00 0.00 N > ATOM 154 CA ALA A 16 12.279 15.577 12.446 1.00 0.00 C > ATOM 155 C ALA A 16 11.865 16.912 13.051 1.00 0.00 C > ATOM 156 O ALA A 16 12.697 17.652 13.576 1.00 0.00 O > ATOM 157 CB ALA A 16 12.455 15.711 10.940 1.00 0.00 C > ATOM 158 H ALA A 16 10.803 14.094 11.998 1.00 0.00 H > ATOM 159 HA ALA A 16 13.234 15.292 12.889 1.00 0.00 H > ATOM 160 1HB ALA A 16 13.183 16.493 10.727 1.00 0.00 H > ATOM 161 2HB ALA A 16 12.807 14.764 10.530 1.00 0.00 H > ATOM 162 3HB ALA A 16 11.500 15.970 10.485 1.00 0.00 H > ATOM 163 N ALA A 17 10.573 17.215 12.975 1.00 0.00 N > ATOM 164 CA ALA A 17 10.035 18.430 13.574 1.00 0.00 C > ATOM 165 C ALA A 17 10.207 18.421 15.087 1.00 0.00 C > ATOM 166 O ALA A 17 10.544 19.440 15.690 1.00 0.00 O > ATOM 167 CB ALA A 17 8.567 18.595 13.209 1.00 0.00 C > ATOM 168 H ALA A 17 9.949 16.588 12.489 1.00 0.00 H > ATOM 169 HA ALA A 17 10.594 19.279 13.180 1.00 0.00 H > ATOM 170 1HB ALA A 17 8.179 19.507 13.664 1.00 0.00 H > ATOM 171 2HB ALA A 17 8.466 18.659 12.126 1.00 0.00 H > ATOM 172 3HB ALA A 17 8.003 17.739 13.576 1.00 0.00 H > ATOM 173 N ALA A 18 9.972 17.264 15.697 1.00 0.00 N > ATOM 174 CA ALA A 18 10.167 17.102 17.133 1.00 0.00 C > ATOM 175 C ALA A 18 11.627 17.303 17.518 1.00 0.00 C > ATOM 176 O ALA A 18 11.930 17.927 18.534 1.00 0.00 O > ATOM 177 CB ALA A 18 9.687 15.729 17.581 1.00 0.00 C > ATOM 178 H ALA A 18 9.651 16.477 15.152 1.00 0.00 H > ATOM 179 HA ALA A 18 9.579 17.865 17.643 1.00 0.00 H > ATOM 180 1HB ALA A 18 9.838 15.623 18.655 1.00 0.00 H > ATOM 181 2HB ALA A 18 8.626 15.622 17.352 1.00 0.00 H > ATOM 182 3HB ALA A 18 10.250 14.958 17.058 1.00 0.00 H > ATOM 183 N ALA A 19 12.528 16.772 16.699 1.00 0.00 N > ATOM 184 CA ALA A 19 13.959 16.949 16.915 1.00 0.00 C > ATOM 185 C ALA A 19 14.352 18.418 16.816 1.00 0.00 C > ATOM 186 O ALA A 19 15.163 18.907 17.602 1.00 0.00 O > ATOM 187 CB ALA A 19 14.752 16.120 15.915 1.00 0.00 C > ATOM 188 H ALA A 19 12.213 16.230 15.906 1.00 0.00 H > ATOM 189 HA ALA A 19 14.194 16.608 17.923 1.00 0.00 H > ATOM 190 1HB ALA A 19 15.819 16.264 16.089 1.00 0.00 H > ATOM 191 2HB ALA A 19 14.503 15.066 16.038 1.00 0.00 H > ATOM 192 3HB ALA A 19 14.505 16.436 14.903 1.00 0.00 H > ATOM 193 N ALA A 20 13.774 19.116 15.845 1.00 0.00 N > ATOM 194 CA ALA A 20 14.011 20.545 15.683 1.00 0.00 C > ATOM 195 C ALA A 20 13.512 21.326 16.892 1.00 0.00 C > ATOM 196 O ALA A 20 14.166 22.262 17.352 1.00 0.00 O > ATOM 197 CB ALA A 20 13.343 21.053 14.413 1.00 0.00 C > ATOM 198 H ALA A 20 13.154 18.644 15.201 1.00 0.00 H > ATOM 199 HA ALA A 20 15.086 20.704 15.604 1.00 0.00 H > ATOM 200 1HB ALA A 20 13.529 22.122 14.307 1.00 0.00 H > ATOM 201 2HB ALA A 20 13.752 20.526 13.551 1.00 0.00 H > ATOM 202 3HB ALA A 20 12.270 20.876 14.471 1.00 0.00 H > ATOM 203 N ALA A 21 12.349 20.937 17.403 1.00 0.00 N > ATOM 204 CA ALA A 21 11.789 21.559 18.597 1.00 0.00 C > ATOM 205 C ALA A 21 12.684 21.330 19.808 1.00 0.00 C > ATOM 206 O ALA A 21 12.864 22.222 20.637 1.00 0.00 O > ATOM 207 CB ALA A 21 10.389 21.027 18.865 1.00 0.00 C > ATOM 208 H ALA A 21 11.839 20.190 16.952 1.00 0.00 H > ATOM 209 HA ALA A 21 11.731 22.634 18.423 1.00 0.00 H > ATOM 210 1HB ALA A 21 9.985 21.501 19.759 1.00 0.00 H > ATOM 211 2HB ALA A 21 9.746 21.251 18.013 1.00 0.00 H > ATOM 212 3HB ALA A 21 10.432 19.950 19.014 1.00 0.00 H > ATOM 213 N ALA A 22 13.242 20.128 19.906 1.00 0.00 N > ATOM 214 CA ALA A 22 14.180 19.804 20.974 1.00 0.00 C > ATOM 215 C ALA A 22 15.455 20.629 20.858 1.00 0.00 C > ATOM 216 O ALA A 22 16.009 21.077 21.862 1.00 0.00 O > ATOM 217 CB ALA A 22 14.509 18.318 20.957 1.00 0.00 C > ATOM 218 H ALA A 22 13.012 19.421 19.222 1.00 0.00 H > ATOM 219 HA ALA A 22 13.708 20.050 21.925 1.00 0.00 H > ATOM 220 1HB ALA A 22 15.210 18.091 21.761 1.00 0.00 H > ATOM 221 2HB ALA A 22 13.595 17.741 21.099 1.00 0.00 H > ATOM 222 3HB ALA A 22 14.957 18.056 20.000 1.00 0.00 H > ATOM 223 N ALA A 23 15.915 20.828 19.628 1.00 0.00 N > ATOM 224 CA ALA A 23 17.097 21.644 19.375 1.00 0.00 C > ATOM 225 C ALA A 23 16.844 23.104 19.728 1.00 0.00 C > ATOM 226 O ALA A 23 17.728 23.790 20.241 1.00 0.00 O > ATOM 227 CB ALA A 23 17.525 21.519 17.920 1.00 0.00 C > ATOM 228 H ALA A 23 15.435 20.402 18.848 1.00 0.00 H > ATOM 229 HA ALA A 23 17.903 21.280 20.012 1.00 0.00 H > ATOM 230 1HB ALA A 23 18.408 22.134 17.746 1.00 0.00 H > ATOM 231 2HB ALA A 23 17.758 20.477 17.697 1.00 0.00 H > ATOM 232 3HB ALA A 23 16.716 21.855 17.273 1.00 0.00 H > ATOM 233 N ALA A 24 15.632 23.573 19.452 1.00 0.00 N > ATOM 234 CA ALA A 24 15.258 24.950 19.749 1.00 0.00 C > ATOM 235 C ALA A 24 15.203 25.194 21.251 1.00 0.00 C > ATOM 236 O ALA A 24 14.909 24.285 22.027 1.00 0.00 O > ATOM 237 OXT ALA A 24 15.447 26.284 21.692 1.00 0.00 O > ATOM 238 CB ALA A 24 13.918 25.285 19.109 1.00 0.00 C > ATOM 239 H ALA A 24 14.953 22.960 19.025 1.00 0.00 H > ATOM 240 HA ALA A 24 16.022 25.607 19.332 1.00 0.00 H > ATOM 241 1HB ALA A 24 13.652 26.317 19.340 1.00 0.00 H > ATOM 242 2HB ALA A 24 13.990 25.162 18.029 1.00 0.00 H > ATOM 243 3HB ALA A 24 13.152 24.617 19.500 1.00 0.00 H 526,550c526,550 < pose -79.2382 5.58258 45.6058 0.02268 -2.55613 0 -16.8568 0 0 0 0 -4.91333 1.31337 0 -4.90206 0 18.5698 -37.3722 < ALA:NtermProteinFull_1 -1.77851 0.17508 1.38564 0.00106 0.46367 0 0 0 0 0 0 0 0.06897 0 0 0 0.77374 1.08964 < ALA_2 -2.07614 0.19671 1.27215 0.00094 0.34234 0 0 0 0 0 0 -0.26554 0.00499 0 -0.24333 0 0.77374 0.00588 < ALA_3 -2.56365 0.2603 1.57402 0.00093 0.11012 0 0 0 0 0 0 -0.2225 0.04128 0 -0.231 0 0.77374 -0.25676 < ALA_4 -3.23222 0.25003 1.90056 0.00092 0.00873 0 0 0 0 0 0 -0.22235 0.07796 0 -0.20004 0 0.77374 -0.64266 < ALA_5 -3.61861 0.22867 1.97956 0.00093 -0.20608 0 0 0 0 0 0 -0.22248 0.06915 0 -0.22789 0 0.77374 -1.22301 < ALA_6 -3.6868 0.25484 2.04758 0.00092 -0.31638 0 0 0 0 0 0 -0.2128 0.06692 0 -0.21902 0 0.77374 -1.29099 < ALA_7 -3.68872 0.24103 2.03911 0.00093 -0.27607 0 0 0 0 0 0 -0.21948 0.06282 0 -0.22706 0 0.77374 -1.2937 < ALA_8 -3.69964 0.2536 2.0527 0.00093 -0.30115 0 0 0 0 0 0 -0.21439 0.0626 0 -0.22274 0 0.77374 -1.29435 < ALA_9 -3.69202 0.24701 2.04843 0.00093 -0.29183 0 0 0 0 0 0 -0.21742 0.06208 0 -0.22511 0 0.77374 -1.29419 < ALA_10 -3.69401 0.25028 2.04935 0.00093 -0.29733 0 0 0 0 0 0 -0.21588 0.06312 0 -0.22384 0 0.77374 -1.29364 < ALA_11 -3.69252 0.24847 2.04916 0.00093 -0.29537 0 0 0 0 0 0 -0.21682 0.06175 0 -0.22458 0 0.77374 -1.29524 < ALA_12 -3.69326 0.24959 2.04911 0.00093 -0.29599 0 0 0 0 0 0 -0.21623 0.06309 0 -0.22404 0 0.77374 -1.29306 < ALA_13 -3.69247 0.24879 2.04895 0.00093 -0.29586 0 0 0 0 0 0 -0.21665 0.06186 0 -0.22443 0 0.77374 -1.29515 < ALA_14 -3.69286 0.24943 2.04886 0.00093 -0.29579 0 0 0 0 0 0 -0.21644 0.06288 0 -0.2242 0 0.77374 -1.29346 < ALA_15 -3.69188 0.24889 2.04867 0.00093 -0.2965 0 0 0 0 0 0 -0.21661 0.0622 0 -0.22438 0 0.77374 -1.29494 < ALA_16 -3.69237 0.24933 2.04821 0.00093 -0.29481 0 0 0 0 0 0 -0.21682 0.0618 0 -0.22434 0 0.77374 -1.29434 < ALA_17 -3.69191 0.24918 2.04925 0.00093 -0.29548 0 0 0 0 0 0 -0.21583 0.06353 0 -0.22404 0 0.77374 -1.29062 < ALA_18 -3.69525 0.24923 2.05008 0.00093 -0.28818 0 0 0 0 0 0 -0.21587 0.06194 0 -0.22416 0 0.77374 -1.28755 < ALA_19 -3.70011 0.25156 2.05661 0.00093 -0.29166 0 0 0 0 0 0 -0.21526 0.06405 0 -0.22498 0 0.77374 -1.28512 < ALA_20 -3.72075 0.25742 2.07644 0.00093 -0.24104 0 0 0 0 0 0 -0.21614 0.05206 0 -0.2241 0 0.77374 -1.24144 < ALA_21 -3.37568 0.2266 1.9258 0.00093 0.14731 0 0 0 0 0 0 -0.24134 0.08033 0 -0.22901 0 0.77374 -0.69133 < ALA_22 -2.72009 0.23366 1.667 0.00093 0.09657 0 0 0 0 0 0 -0.23776 0.03688 0 -0.21197 0 0.77374 -0.36104 < ALA_23 -2.20949 0.14315 1.41829 0.00093 0.3104 0 0 0 0 0 0 -0.25872 0.00111 0 -0.19777 0 0.77374 -0.01835 < ALA:CtermProteinFull_24 -2.23922 0.11971 1.72031 0.00121 0.54423 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.91999 --- > pose -79.2386 5.58287 45.6062 0.02268 -2.55609 0 -16.857 0 0 0 0 -4.91335 1.31343 0 -4.90209 0 18.5698 -37.3722 > ALA:NtermProteinFull_1 -1.77843 0.17512 1.38561 0.00106 0.46366 0 0 0 0 0 0 0 0.06883 0 0 0 0.77374 1.08959 > ALA_2 -2.07616 0.19672 1.27215 0.00094 0.3422 0 0 0 0 0 0 -0.26565 0.005 0 -0.24332 0 0.77374 0.00564 > ALA_3 -2.56381 0.26035 1.57422 0.00093 0.11008 0 0 0 0 0 0 -0.22251 0.04123 0 -0.23102 0 0.77374 -0.25679 > ALA_4 -3.2324 0.25008 1.90066 0.00092 0.00866 0 0 0 0 0 0 -0.22229 0.07805 0 -0.19999 0 0.77374 -0.64256 > ALA_5 -3.6185 0.22859 1.97944 0.00093 -0.20594 0 0 0 0 0 0 -0.22247 0.06933 0 -0.2279 0 0.77374 -1.22278 > ALA_6 -3.68695 0.25488 2.04767 0.00092 -0.31646 0 0 0 0 0 0 -0.21275 0.06693 0 -0.21901 0 0.77374 -1.29102 > ALA_7 -3.68888 0.24104 2.03921 0.00093 -0.2761 0 0 0 0 0 0 -0.21948 0.06282 0 -0.22708 0 0.77374 -1.29379 > ALA_8 -3.69971 0.25363 2.05276 0.00093 -0.3012 0 0 0 0 0 0 -0.21439 0.06244 0 -0.22276 0 0.77374 -1.29455 > ALA_9 -3.69198 0.24706 2.0484 0.00093 -0.29176 0 0 0 0 0 0 -0.21737 0.06215 0 -0.22507 0 0.77374 -1.2939 > ALA_10 -3.69369 0.25017 2.04915 0.00093 -0.29729 0 0 0 0 0 0 -0.21596 0.06312 0 -0.22389 0 0.77374 -1.29372 > ALA_11 -3.69269 0.2486 2.04928 0.00093 -0.29539 0 0 0 0 0 0 -0.21679 0.06159 0 -0.22456 0 0.77374 -1.29529 > ALA_12 -3.69314 0.24957 2.04905 0.00093 -0.296 0 0 0 0 0 0 -0.21624 0.06323 0 -0.22404 0 0.77374 -1.29291 > ALA_13 -3.69238 0.24875 2.04889 0.00093 -0.29585 0 0 0 0 0 0 -0.2167 0.06175 0 -0.22446 0 0.77374 -1.29534 > ALA_14 -3.69303 0.24951 2.04896 0.00093 -0.29576 0 0 0 0 0 0 -0.21637 0.06291 0 -0.22416 0 0.77374 -1.29327 > ALA_15 -3.69169 0.24875 2.04856 0.00093 -0.29657 0 0 0 0 0 0 -0.21666 0.06232 0 -0.2244 0 0.77374 -1.29501 > ALA_16 -3.69261 0.24935 2.04835 0.00093 -0.29483 0 0 0 0 0 0 -0.21681 0.06165 0 -0.22434 0 0.77374 -1.29456 > ALA_17 -3.69212 0.24924 2.0494 0.00093 -0.29549 0 0 0 0 0 0 -0.21576 0.06367 0 -0.22399 0 0.77374 -1.29039 > ALA_18 -3.69509 0.24916 2.0499 0.00093 -0.28809 0 0 0 0 0 0 -0.2159 0.06202 0 -0.22419 0 0.77374 -1.28751 > ALA_19 -3.69993 0.25154 2.05648 0.00093 -0.29162 0 0 0 0 0 0 -0.21528 0.0641 0 -0.225 0 0.77374 -1.28504 > ALA_20 -3.72099 0.25756 2.07666 0.00093 -0.24118 0 0 0 0 0 0 -0.2162 0.05186 0 -0.2241 0 0.77374 -1.24172 > ALA_21 -3.37577 0.22667 1.92584 0.00093 0.14732 0 0 0 0 0 0 -0.24132 0.08035 0 -0.22905 0 0.77374 -0.69129 > ALA_22 -2.71978 0.23364 1.66682 0.00093 0.09668 0 0 0 0 0 0 -0.23773 0.03694 0 -0.21197 0 0.77374 -0.36073 > ALA_23 -2.20948 0.14313 1.41825 0.00093 0.31061 0 0 0 0 0 0 -0.25871 0.00113 0 -0.1978 0 0.77374 -0.01818 > ALA:CtermProteinFull_24 -2.23941 0.11976 1.72046 0.00121 0.5442 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.91997 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0011.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0011.pdb 22,23c22,23 < ATOM 13 N ALA A 2 1.774 2.140 -1.092 1.00 0.00 N < ATOM 14 CA ALA A 2 2.307 3.488 -1.249 1.00 0.00 C --- > ATOM 13 N ALA A 2 1.775 2.140 -1.092 1.00 0.00 N > ATOM 14 CA ALA A 2 2.308 3.488 -1.250 1.00 0.00 C 26,27c26,27 < ATOM 17 CB ALA A 2 1.987 4.026 -2.637 1.00 0.00 C < ATOM 18 H ALA A 2 1.212 1.744 -1.831 1.00 0.00 H --- > ATOM 17 CB ALA A 2 1.988 4.025 -2.637 1.00 0.00 C > ATOM 18 H ALA A 2 1.213 1.744 -1.832 1.00 0.00 H 29,31c29,31 < ATOM 20 1HB ALA A 2 2.391 5.033 -2.739 1.00 0.00 H < ATOM 21 2HB ALA A 2 2.433 3.377 -3.390 1.00 0.00 H < ATOM 22 3HB ALA A 2 0.907 4.053 -2.775 1.00 0.00 H --- > ATOM 20 1HB ALA A 2 2.392 5.032 -2.739 1.00 0.00 H > ATOM 21 2HB ALA A 2 2.434 3.376 -3.390 1.00 0.00 H > ATOM 22 3HB ALA A 2 0.908 4.052 -2.776 1.00 0.00 H 33c33 < ATOM 24 CA ALA A 3 -0.148 5.061 1.191 1.00 0.00 C --- > ATOM 24 CA ALA A 3 -0.148 5.061 1.190 1.00 0.00 C 35,55c35,55 < ATOM 26 O ALA A 3 0.725 5.835 3.288 1.00 0.00 O < ATOM 27 CB ALA A 3 -1.629 4.725 1.289 1.00 0.00 C < ATOM 28 H ALA A 3 -0.046 3.524 -0.294 1.00 0.00 H < ATOM 29 HA ALA A 3 -0.041 6.108 0.906 1.00 0.00 H < ATOM 30 1HB ALA A 3 -2.091 5.342 2.059 1.00 0.00 H < ATOM 31 2HB ALA A 3 -2.110 4.919 0.331 1.00 0.00 H < ATOM 32 3HB ALA A 3 -1.746 3.674 1.548 1.00 0.00 H < ATOM 33 N ALA A 4 0.883 3.633 2.856 1.00 0.00 N < ATOM 34 CA ALA A 4 1.587 3.326 4.095 1.00 0.00 C < ATOM 35 C ALA A 4 2.979 3.944 4.105 1.00 0.00 C < ATOM 36 O ALA A 4 3.437 4.450 5.129 1.00 0.00 O < ATOM 37 CB ALA A 4 1.676 1.820 4.295 1.00 0.00 C < ATOM 38 H ALA A 4 0.658 2.882 2.219 1.00 0.00 H < ATOM 39 HA ALA A 4 1.024 3.759 4.921 1.00 0.00 H < ATOM 40 1HB ALA A 4 2.204 1.607 5.224 1.00 0.00 H < ATOM 41 2HB ALA A 4 0.671 1.400 4.345 1.00 0.00 H < ATOM 42 3HB ALA A 4 2.215 1.373 3.461 1.00 0.00 H < ATOM 43 N ALA A 5 3.649 3.900 2.958 1.00 0.00 N < ATOM 44 CA ALA A 5 4.959 4.522 2.811 1.00 0.00 C < ATOM 45 C ALA A 5 4.878 6.030 3.007 1.00 0.00 C < ATOM 46 O ALA A 5 5.749 6.632 3.636 1.00 0.00 O --- > ATOM 26 O ALA A 3 0.724 5.835 3.287 1.00 0.00 O > ATOM 27 CB ALA A 3 -1.629 4.725 1.288 1.00 0.00 C > ATOM 28 H ALA A 3 -0.046 3.524 -0.295 1.00 0.00 H > ATOM 29 HA ALA A 3 -0.041 6.108 0.905 1.00 0.00 H > ATOM 30 1HB ALA A 3 -2.092 5.343 2.058 1.00 0.00 H > ATOM 31 2HB ALA A 3 -2.110 4.919 0.329 1.00 0.00 H > ATOM 32 3HB ALA A 3 -1.747 3.674 1.547 1.00 0.00 H > ATOM 33 N ALA A 4 0.882 3.633 2.855 1.00 0.00 N > ATOM 34 CA ALA A 4 1.586 3.326 4.095 1.00 0.00 C > ATOM 35 C ALA A 4 2.978 3.944 4.105 1.00 0.00 C > ATOM 36 O ALA A 4 3.436 4.450 5.129 1.00 0.00 O > ATOM 37 CB ALA A 4 1.675 1.820 4.295 1.00 0.00 C > ATOM 38 H ALA A 4 0.658 2.882 2.218 1.00 0.00 H > ATOM 39 HA ALA A 4 1.022 3.760 4.921 1.00 0.00 H > ATOM 40 1HB ALA A 4 2.203 1.607 5.224 1.00 0.00 H > ATOM 41 2HB ALA A 4 0.670 1.400 4.344 1.00 0.00 H > ATOM 42 3HB ALA A 4 2.214 1.374 3.461 1.00 0.00 H > ATOM 43 N ALA A 5 3.648 3.899 2.958 1.00 0.00 N > ATOM 44 CA ALA A 5 4.959 4.521 2.811 1.00 0.00 C > ATOM 45 C ALA A 5 4.878 6.030 3.008 1.00 0.00 C > ATOM 46 O ALA A 5 5.749 6.631 3.636 1.00 0.00 O 57,61c57,61 < ATOM 48 H ALA A 5 3.239 3.423 2.167 1.00 0.00 H < ATOM 49 HA ALA A 5 5.614 4.119 3.584 1.00 0.00 H < ATOM 50 1HB ALA A 5 6.528 4.668 1.352 1.00 0.00 H < ATOM 51 2HB ALA A 5 5.656 3.117 1.344 1.00 0.00 H < ATOM 52 3HB ALA A 5 4.890 4.572 0.666 1.00 0.00 H --- > ATOM 48 H ALA A 5 3.239 3.422 2.167 1.00 0.00 H > ATOM 49 HA ALA A 5 5.613 4.119 3.585 1.00 0.00 H > ATOM 50 1HB ALA A 5 6.528 4.668 1.353 1.00 0.00 H > ATOM 51 2HB ALA A 5 5.656 3.117 1.345 1.00 0.00 H > ATOM 52 3HB ALA A 5 4.890 4.572 0.667 1.00 0.00 H 63c63 < ATOM 54 CA ALA A 6 3.592 8.065 2.641 1.00 0.00 C --- > ATOM 54 CA ALA A 6 3.592 8.064 2.641 1.00 0.00 C 66,67c66,67 < ATOM 57 CB ALA A 6 2.416 8.517 1.788 1.00 0.00 C < ATOM 58 H ALA A 6 3.174 6.094 1.920 1.00 0.00 H --- > ATOM 57 CB ALA A 6 2.416 8.517 1.787 1.00 0.00 C > ATOM 58 H ALA A 6 3.173 6.094 1.920 1.00 0.00 H 70,107c70,107 < ATOM 61 2HB ALA A 6 2.631 8.318 0.738 1.00 0.00 H < ATOM 62 3HB ALA A 6 1.522 7.972 2.084 1.00 0.00 H < ATOM 63 N ALA A 7 2.583 7.560 4.786 1.00 0.00 N < ATOM 64 CA ALA A 7 2.328 7.733 6.211 1.00 0.00 C < ATOM 65 C ALA A 7 3.616 7.631 7.018 1.00 0.00 C < ATOM 66 O ALA A 7 3.832 8.393 7.960 1.00 0.00 O < ATOM 67 CB ALA A 7 1.316 6.706 6.697 1.00 0.00 C < ATOM 68 H ALA A 7 2.168 6.775 4.304 1.00 0.00 H < ATOM 69 HA ALA A 7 1.918 8.732 6.362 1.00 0.00 H < ATOM 70 1HB ALA A 7 1.136 6.849 7.763 1.00 0.00 H < ATOM 71 2HB ALA A 7 0.381 6.830 6.151 1.00 0.00 H < ATOM 72 3HB ALA A 7 1.705 5.704 6.526 1.00 0.00 H < ATOM 73 N ALA A 8 4.469 6.684 6.642 1.00 0.00 N < ATOM 74 CA ALA A 8 5.767 6.523 7.287 1.00 0.00 C < ATOM 75 C ALA A 8 6.643 7.752 7.077 1.00 0.00 C < ATOM 76 O ALA A 8 7.335 8.197 7.993 1.00 0.00 O < ATOM 77 CB ALA A 8 6.469 5.279 6.763 1.00 0.00 C < ATOM 78 H ALA A 8 4.212 6.060 5.891 1.00 0.00 H < ATOM 79 HA ALA A 8 5.602 6.411 8.358 1.00 0.00 H < ATOM 80 1HB ALA A 8 7.436 5.172 7.253 1.00 0.00 H < ATOM 81 2HB ALA A 8 5.857 4.401 6.972 1.00 0.00 H < ATOM 82 3HB ALA A 8 6.615 5.370 5.688 1.00 0.00 H < ATOM 83 N ALA A 9 6.608 8.297 5.865 1.00 0.00 N < ATOM 84 CA ALA A 9 7.345 9.515 5.552 1.00 0.00 C < ATOM 85 C ALA A 9 6.841 10.692 6.378 1.00 0.00 C < ATOM 86 O ALA A 9 7.628 11.505 6.862 1.00 0.00 O < ATOM 87 CB ALA A 9 7.242 9.830 4.067 1.00 0.00 C < ATOM 88 H ALA A 9 6.057 7.856 5.143 1.00 0.00 H < ATOM 89 HA ALA A 9 8.392 9.353 5.807 1.00 0.00 H < ATOM 90 1HB ALA A 9 7.797 10.742 3.848 1.00 0.00 H < ATOM 91 2HB ALA A 9 7.660 9.004 3.490 1.00 0.00 H < ATOM 92 3HB ALA A 9 6.197 9.968 3.796 1.00 0.00 H < ATOM 93 N ALA A 10 5.525 10.777 6.536 1.00 0.00 N < ATOM 94 CA ALA A 10 4.917 11.815 7.360 1.00 0.00 C < ATOM 95 C ALA A 10 5.341 11.681 8.817 1.00 0.00 C < ATOM 96 O ALA A 10 5.617 12.676 9.487 1.00 0.00 O < ATOM 97 CB ALA A 10 3.401 11.764 7.244 1.00 0.00 C < ATOM 98 H ALA A 10 4.929 10.104 6.074 1.00 0.00 H --- > ATOM 61 2HB ALA A 6 2.632 8.318 0.737 1.00 0.00 H > ATOM 62 3HB ALA A 6 1.522 7.972 2.083 1.00 0.00 H > ATOM 63 N ALA A 7 2.582 7.560 4.785 1.00 0.00 N > ATOM 64 CA ALA A 7 2.327 7.734 6.210 1.00 0.00 C > ATOM 65 C ALA A 7 3.615 7.631 7.017 1.00 0.00 C > ATOM 66 O ALA A 7 3.830 8.393 7.960 1.00 0.00 O > ATOM 67 CB ALA A 7 1.315 6.706 6.696 1.00 0.00 C > ATOM 68 H ALA A 7 2.168 6.775 4.303 1.00 0.00 H > ATOM 69 HA ALA A 7 1.917 8.732 6.362 1.00 0.00 H > ATOM 70 1HB ALA A 7 1.135 6.849 7.762 1.00 0.00 H > ATOM 71 2HB ALA A 7 0.380 6.831 6.150 1.00 0.00 H > ATOM 72 3HB ALA A 7 1.704 5.704 6.525 1.00 0.00 H > ATOM 73 N ALA A 8 4.468 6.684 6.642 1.00 0.00 N > ATOM 74 CA ALA A 8 5.766 6.523 7.287 1.00 0.00 C > ATOM 75 C ALA A 8 6.641 7.752 7.077 1.00 0.00 C > ATOM 76 O ALA A 8 7.333 8.197 7.993 1.00 0.00 O > ATOM 77 CB ALA A 8 6.467 5.278 6.763 1.00 0.00 C > ATOM 78 H ALA A 8 4.211 6.060 5.891 1.00 0.00 H > ATOM 79 HA ALA A 8 5.600 6.410 8.358 1.00 0.00 H > ATOM 80 1HB ALA A 8 7.434 5.172 7.254 1.00 0.00 H > ATOM 81 2HB ALA A 8 5.855 4.401 6.973 1.00 0.00 H > ATOM 82 3HB ALA A 8 6.614 5.369 5.688 1.00 0.00 H > ATOM 83 N ALA A 9 6.607 8.297 5.866 1.00 0.00 N > ATOM 84 CA ALA A 9 7.344 9.515 5.552 1.00 0.00 C > ATOM 85 C ALA A 9 6.840 10.692 6.378 1.00 0.00 C > ATOM 86 O ALA A 9 7.627 11.505 6.862 1.00 0.00 O > ATOM 87 CB ALA A 9 7.242 9.829 4.067 1.00 0.00 C > ATOM 88 H ALA A 9 6.056 7.855 5.143 1.00 0.00 H > ATOM 89 HA ALA A 9 8.391 9.352 5.807 1.00 0.00 H > ATOM 90 1HB ALA A 9 7.797 10.741 3.849 1.00 0.00 H > ATOM 91 2HB ALA A 9 7.659 9.003 3.491 1.00 0.00 H > ATOM 92 3HB ALA A 9 6.196 9.968 3.796 1.00 0.00 H > ATOM 93 N ALA A 10 5.524 10.776 6.536 1.00 0.00 N > ATOM 94 CA ALA A 10 4.916 11.815 7.359 1.00 0.00 C > ATOM 95 C ALA A 10 5.340 11.681 8.816 1.00 0.00 C > ATOM 96 O ALA A 10 5.615 12.675 9.487 1.00 0.00 O > ATOM 97 CB ALA A 10 3.400 11.764 7.243 1.00 0.00 C > ATOM 98 H ALA A 10 4.928 10.104 6.073 1.00 0.00 H 109,252c109,252 < ATOM 100 1HB ALA A 10 2.962 12.545 7.864 1.00 0.00 H < ATOM 101 2HB ALA A 10 3.110 11.920 6.205 1.00 0.00 H < ATOM 102 3HB ALA A 10 3.043 10.792 7.578 1.00 0.00 H < ATOM 103 N ALA A 11 5.391 10.445 9.302 1.00 0.00 N < ATOM 104 CA ALA A 11 5.847 10.172 10.659 1.00 0.00 C < ATOM 105 C ALA A 11 7.303 10.579 10.844 1.00 0.00 C < ATOM 106 O ALA A 11 7.676 11.137 11.876 1.00 0.00 O < ATOM 107 CB ALA A 11 5.663 8.699 10.994 1.00 0.00 C < ATOM 108 H ALA A 11 5.107 9.674 8.714 1.00 0.00 H < ATOM 109 HA ALA A 11 5.244 10.768 11.345 1.00 0.00 H < ATOM 110 1HB ALA A 11 6.008 8.511 12.011 1.00 0.00 H < ATOM 111 2HB ALA A 11 4.608 8.437 10.915 1.00 0.00 H < ATOM 112 3HB ALA A 11 6.241 8.093 10.298 1.00 0.00 H < ATOM 113 N ALA A 12 8.123 10.296 9.838 1.00 0.00 N < ATOM 114 CA ALA A 12 9.526 10.693 9.858 1.00 0.00 C < ATOM 115 C ALA A 12 9.670 12.209 9.887 1.00 0.00 C < ATOM 116 O ALA A 12 10.518 12.748 10.598 1.00 0.00 O < ATOM 117 CB ALA A 12 10.258 10.115 8.655 1.00 0.00 C < ATOM 118 H ALA A 12 7.766 9.794 9.038 1.00 0.00 H < ATOM 119 HA ALA A 12 9.977 10.297 10.768 1.00 0.00 H < ATOM 120 1HB ALA A 12 11.304 10.420 8.684 1.00 0.00 H < ATOM 121 2HB ALA A 12 10.196 9.027 8.680 1.00 0.00 H < ATOM 122 3HB ALA A 12 9.798 10.484 7.739 1.00 0.00 H < ATOM 123 N ALA A 13 8.836 12.892 9.110 1.00 0.00 N < ATOM 124 CA ALA A 13 8.822 14.350 9.096 1.00 0.00 C < ATOM 125 C ALA A 13 8.423 14.910 10.455 1.00 0.00 C < ATOM 126 O ALA A 13 8.996 15.893 10.925 1.00 0.00 O < ATOM 127 CB ALA A 13 7.880 14.861 8.016 1.00 0.00 C < ATOM 128 H ALA A 13 8.195 12.389 8.514 1.00 0.00 H < ATOM 129 HA ALA A 13 9.832 14.696 8.876 1.00 0.00 H < ATOM 130 1HB ALA A 13 7.881 15.951 8.018 1.00 0.00 H < ATOM 131 2HB ALA A 13 8.212 14.500 7.043 1.00 0.00 H < ATOM 132 3HB ALA A 13 6.872 14.499 8.212 1.00 0.00 H < ATOM 133 N ALA A 14 7.437 14.279 11.083 1.00 0.00 N < ATOM 134 CA ALA A 14 7.004 14.671 12.419 1.00 0.00 C < ATOM 135 C ALA A 14 8.120 14.480 13.438 1.00 0.00 C < ATOM 136 O ALA A 14 8.320 15.316 14.319 1.00 0.00 O < ATOM 137 CB ALA A 14 5.771 13.880 12.830 1.00 0.00 C < ATOM 138 H ALA A 14 6.975 13.508 10.623 1.00 0.00 H < ATOM 139 HA ALA A 14 6.752 15.732 12.396 1.00 0.00 H < ATOM 140 1HB ALA A 14 5.460 14.184 13.830 1.00 0.00 H < ATOM 141 2HB ALA A 14 4.963 14.073 12.125 1.00 0.00 H < ATOM 142 3HB ALA A 14 6.006 12.817 12.831 1.00 0.00 H < ATOM 143 N ALA A 15 8.846 13.374 13.312 1.00 0.00 N < ATOM 144 CA ALA A 15 9.986 13.103 14.179 1.00 0.00 C < ATOM 145 C ALA A 15 11.079 14.148 13.995 1.00 0.00 C < ATOM 146 O ALA A 15 11.693 14.597 14.963 1.00 0.00 O < ATOM 147 CB ALA A 15 10.537 11.710 13.911 1.00 0.00 C < ATOM 148 H ALA A 15 8.601 12.704 12.597 1.00 0.00 H < ATOM 149 HA ALA A 15 9.646 13.155 15.213 1.00 0.00 H < ATOM 150 1HB ALA A 15 11.387 11.523 14.566 1.00 0.00 H < ATOM 151 2HB ALA A 15 9.760 10.969 14.104 1.00 0.00 H < ATOM 152 3HB ALA A 15 10.856 11.639 12.873 1.00 0.00 H < ATOM 153 N ALA A 16 11.318 14.533 12.745 1.00 0.00 N < ATOM 154 CA ALA A 16 12.290 15.575 12.437 1.00 0.00 C < ATOM 155 C ALA A 16 11.876 16.911 13.041 1.00 0.00 C < ATOM 156 O ALA A 16 12.708 17.651 13.565 1.00 0.00 O < ATOM 157 CB ALA A 16 12.466 15.708 10.932 1.00 0.00 C < ATOM 158 H ALA A 16 10.813 14.092 11.990 1.00 0.00 H < ATOM 159 HA ALA A 16 13.244 15.290 12.880 1.00 0.00 H < ATOM 160 1HB ALA A 16 13.194 16.490 10.717 1.00 0.00 H < ATOM 161 2HB ALA A 16 12.818 14.761 10.522 1.00 0.00 H < ATOM 162 3HB ALA A 16 11.511 15.967 10.476 1.00 0.00 H < ATOM 163 N ALA A 17 10.584 17.214 12.965 1.00 0.00 N < ATOM 164 CA ALA A 17 10.045 18.429 13.564 1.00 0.00 C < ATOM 165 C ALA A 17 10.218 18.421 15.077 1.00 0.00 C < ATOM 166 O ALA A 17 10.555 19.440 15.679 1.00 0.00 O < ATOM 167 CB ALA A 17 8.577 18.593 13.200 1.00 0.00 C < ATOM 168 H ALA A 17 9.959 16.586 12.479 1.00 0.00 H < ATOM 169 HA ALA A 17 10.604 19.278 13.169 1.00 0.00 H < ATOM 170 1HB ALA A 17 8.189 19.505 13.654 1.00 0.00 H < ATOM 171 2HB ALA A 17 8.476 18.656 12.116 1.00 0.00 H < ATOM 172 3HB ALA A 17 8.014 17.737 13.567 1.00 0.00 H < ATOM 173 N ALA A 18 9.985 17.264 15.688 1.00 0.00 N < ATOM 174 CA ALA A 18 10.180 17.102 17.124 1.00 0.00 C < ATOM 175 C ALA A 18 11.640 17.304 17.507 1.00 0.00 C < ATOM 176 O ALA A 18 11.944 17.929 18.524 1.00 0.00 O < ATOM 177 CB ALA A 18 9.700 15.730 17.572 1.00 0.00 C < ATOM 178 H ALA A 18 9.664 16.476 15.143 1.00 0.00 H < ATOM 179 HA ALA A 18 9.592 17.866 17.633 1.00 0.00 H < ATOM 180 1HB ALA A 18 9.852 15.624 18.646 1.00 0.00 H < ATOM 181 2HB ALA A 18 8.639 15.622 17.344 1.00 0.00 H < ATOM 182 3HB ALA A 18 10.263 14.959 17.049 1.00 0.00 H < ATOM 183 N ALA A 19 12.541 16.772 16.688 1.00 0.00 N < ATOM 184 CA ALA A 19 13.972 16.950 16.904 1.00 0.00 C < ATOM 185 C ALA A 19 14.365 18.419 16.804 1.00 0.00 C < ATOM 186 O ALA A 19 15.176 18.909 17.589 1.00 0.00 O < ATOM 187 CB ALA A 19 14.765 16.121 15.905 1.00 0.00 C < ATOM 188 H ALA A 19 12.226 16.230 15.896 1.00 0.00 H < ATOM 189 HA ALA A 19 14.207 16.609 17.912 1.00 0.00 H < ATOM 190 1HB ALA A 19 15.832 16.265 16.078 1.00 0.00 H < ATOM 191 2HB ALA A 19 14.516 15.067 16.028 1.00 0.00 H < ATOM 192 3HB ALA A 19 14.517 16.436 14.892 1.00 0.00 H < ATOM 193 N ALA A 20 13.786 19.116 15.832 1.00 0.00 N < ATOM 194 CA ALA A 20 14.023 20.545 15.669 1.00 0.00 C < ATOM 195 C ALA A 20 13.524 21.328 16.878 1.00 0.00 C < ATOM 196 O ALA A 20 14.179 22.264 17.337 1.00 0.00 O < ATOM 197 CB ALA A 20 13.355 21.052 14.399 1.00 0.00 C < ATOM 198 H ALA A 20 13.166 18.644 15.190 1.00 0.00 H < ATOM 199 HA ALA A 20 15.099 20.704 15.590 1.00 0.00 H < ATOM 200 1HB ALA A 20 13.541 22.121 14.292 1.00 0.00 H < ATOM 201 2HB ALA A 20 13.765 20.524 13.538 1.00 0.00 H < ATOM 202 3HB ALA A 20 12.283 20.875 14.457 1.00 0.00 H < ATOM 203 N ALA A 21 12.361 20.938 17.389 1.00 0.00 N < ATOM 204 CA ALA A 21 11.803 21.561 18.583 1.00 0.00 C < ATOM 205 C ALA A 21 12.698 21.333 19.794 1.00 0.00 C < ATOM 206 O ALA A 21 12.879 22.226 20.621 1.00 0.00 O < ATOM 207 CB ALA A 21 10.403 21.029 18.853 1.00 0.00 C < ATOM 208 H ALA A 21 11.851 20.192 16.939 1.00 0.00 H < ATOM 209 HA ALA A 21 11.744 22.636 18.409 1.00 0.00 H < ATOM 210 1HB ALA A 21 9.999 21.504 19.747 1.00 0.00 H < ATOM 211 2HB ALA A 21 9.759 21.251 18.002 1.00 0.00 H < ATOM 212 3HB ALA A 21 10.446 19.951 19.002 1.00 0.00 H < ATOM 213 N ALA A 22 13.256 20.131 19.892 1.00 0.00 N < ATOM 214 CA ALA A 22 14.195 19.808 20.961 1.00 0.00 C < ATOM 215 C ALA A 22 15.469 20.633 20.843 1.00 0.00 C < ATOM 216 O ALA A 22 16.024 21.083 21.846 1.00 0.00 O < ATOM 217 CB ALA A 22 14.523 18.322 20.945 1.00 0.00 C < ATOM 218 H ALA A 22 13.025 19.424 19.210 1.00 0.00 H < ATOM 219 HA ALA A 22 13.723 20.055 21.912 1.00 0.00 H < ATOM 220 1HB ALA A 22 15.225 18.096 21.748 1.00 0.00 H < ATOM 221 2HB ALA A 22 13.609 17.746 21.088 1.00 0.00 H < ATOM 222 3HB ALA A 22 14.971 18.059 19.988 1.00 0.00 H < ATOM 223 N ALA A 23 15.930 20.830 19.612 1.00 0.00 N < ATOM 224 CA ALA A 23 17.111 21.645 19.357 1.00 0.00 C < ATOM 225 C ALA A 23 16.860 23.105 19.712 1.00 0.00 C < ATOM 226 O ALA A 23 17.745 23.791 20.224 1.00 0.00 O < ATOM 227 CB ALA A 23 17.537 21.520 17.902 1.00 0.00 C < ATOM 228 H ALA A 23 15.449 20.403 18.833 1.00 0.00 H < ATOM 229 HA ALA A 23 17.918 21.281 19.994 1.00 0.00 H < ATOM 230 1HB ALA A 23 18.420 22.135 17.727 1.00 0.00 H < ATOM 231 2HB ALA A 23 17.770 20.479 17.679 1.00 0.00 H < ATOM 232 3HB ALA A 23 16.728 21.857 17.256 1.00 0.00 H < ATOM 233 N ALA A 24 15.648 23.575 19.437 1.00 0.00 N < ATOM 234 CA ALA A 24 15.275 24.953 19.735 1.00 0.00 C < ATOM 235 C ALA A 24 15.222 25.197 21.237 1.00 0.00 C < ATOM 236 O ALA A 24 14.930 24.287 22.014 1.00 0.00 O < ATOM 237 OXT ALA A 24 15.468 26.286 21.677 1.00 0.00 O < ATOM 238 CB ALA A 24 13.934 25.288 19.097 1.00 0.00 C < ATOM 239 H ALA A 24 14.968 22.963 19.010 1.00 0.00 H < ATOM 240 HA ALA A 24 16.038 25.609 19.316 1.00 0.00 H < ATOM 241 1HB ALA A 24 13.669 26.320 19.329 1.00 0.00 H < ATOM 242 2HB ALA A 24 14.004 25.166 18.016 1.00 0.00 H < ATOM 243 3HB ALA A 24 13.168 24.621 19.489 1.00 0.00 H --- > ATOM 100 1HB ALA A 10 2.961 12.545 7.863 1.00 0.00 H > ATOM 101 2HB ALA A 10 3.109 11.920 6.204 1.00 0.00 H > ATOM 102 3HB ALA A 10 3.042 10.792 7.577 1.00 0.00 H > ATOM 103 N ALA A 11 5.390 10.445 9.301 1.00 0.00 N > ATOM 104 CA ALA A 11 5.845 10.172 10.659 1.00 0.00 C > ATOM 105 C ALA A 11 7.301 10.579 10.844 1.00 0.00 C > ATOM 106 O ALA A 11 7.673 11.137 11.876 1.00 0.00 O > ATOM 107 CB ALA A 11 5.661 8.699 10.994 1.00 0.00 C > ATOM 108 H ALA A 11 5.105 9.674 8.714 1.00 0.00 H > ATOM 109 HA ALA A 11 5.242 10.768 11.345 1.00 0.00 H > ATOM 110 1HB ALA A 11 6.005 8.511 12.011 1.00 0.00 H > ATOM 111 2HB ALA A 11 4.606 8.437 10.914 1.00 0.00 H > ATOM 112 3HB ALA A 11 6.238 8.093 10.298 1.00 0.00 H > ATOM 113 N ALA A 12 8.122 10.296 9.838 1.00 0.00 N > ATOM 114 CA ALA A 12 9.524 10.692 9.859 1.00 0.00 C > ATOM 115 C ALA A 12 9.668 12.208 9.888 1.00 0.00 C > ATOM 116 O ALA A 12 10.516 12.748 10.599 1.00 0.00 O > ATOM 117 CB ALA A 12 10.256 10.114 8.656 1.00 0.00 C > ATOM 118 H ALA A 12 7.764 9.794 9.038 1.00 0.00 H > ATOM 119 HA ALA A 12 9.975 10.296 10.769 1.00 0.00 H > ATOM 120 1HB ALA A 12 11.302 10.419 8.686 1.00 0.00 H > ATOM 121 2HB ALA A 12 10.194 9.026 8.681 1.00 0.00 H > ATOM 122 3HB ALA A 12 9.797 10.483 7.740 1.00 0.00 H > ATOM 123 N ALA A 13 8.835 12.892 9.111 1.00 0.00 N > ATOM 124 CA ALA A 13 8.822 14.350 9.097 1.00 0.00 C > ATOM 125 C ALA A 13 8.422 14.910 10.456 1.00 0.00 C > ATOM 126 O ALA A 13 8.996 15.893 10.926 1.00 0.00 O > ATOM 127 CB ALA A 13 7.880 14.861 8.017 1.00 0.00 C > ATOM 128 H ALA A 13 8.194 12.388 8.515 1.00 0.00 H > ATOM 129 HA ALA A 13 9.832 14.695 8.877 1.00 0.00 H > ATOM 130 1HB ALA A 13 7.881 15.951 8.019 1.00 0.00 H > ATOM 131 2HB ALA A 13 8.212 14.499 7.044 1.00 0.00 H > ATOM 132 3HB ALA A 13 6.872 14.499 8.213 1.00 0.00 H > ATOM 133 N ALA A 14 7.436 14.279 11.084 1.00 0.00 N > ATOM 134 CA ALA A 14 7.003 14.671 12.420 1.00 0.00 C > ATOM 135 C ALA A 14 8.119 14.479 13.439 1.00 0.00 C > ATOM 136 O ALA A 14 8.319 15.315 14.320 1.00 0.00 O > ATOM 137 CB ALA A 14 5.770 13.880 12.831 1.00 0.00 C > ATOM 138 H ALA A 14 6.973 13.508 10.624 1.00 0.00 H > ATOM 139 HA ALA A 14 6.751 15.731 12.397 1.00 0.00 H > ATOM 140 1HB ALA A 14 5.459 14.184 13.831 1.00 0.00 H > ATOM 141 2HB ALA A 14 4.962 14.073 12.125 1.00 0.00 H > ATOM 142 3HB ALA A 14 6.004 12.817 12.832 1.00 0.00 H > ATOM 143 N ALA A 15 8.844 13.373 13.313 1.00 0.00 N > ATOM 144 CA ALA A 15 9.985 13.101 14.180 1.00 0.00 C > ATOM 145 C ALA A 15 11.078 14.146 13.996 1.00 0.00 C > ATOM 146 O ALA A 15 11.691 14.594 14.964 1.00 0.00 O > ATOM 147 CB ALA A 15 10.534 11.708 13.912 1.00 0.00 C > ATOM 148 H ALA A 15 8.599 12.703 12.598 1.00 0.00 H > ATOM 149 HA ALA A 15 9.644 13.154 15.214 1.00 0.00 H > ATOM 150 1HB ALA A 15 11.385 11.520 14.567 1.00 0.00 H > ATOM 151 2HB ALA A 15 9.757 10.967 14.105 1.00 0.00 H > ATOM 152 3HB ALA A 15 10.853 11.636 12.874 1.00 0.00 H > ATOM 153 N ALA A 16 11.317 14.531 12.747 1.00 0.00 N > ATOM 154 CA ALA A 16 12.289 15.572 12.439 1.00 0.00 C > ATOM 155 C ALA A 16 11.876 16.908 13.043 1.00 0.00 C > ATOM 156 O ALA A 16 12.708 17.648 13.567 1.00 0.00 O > ATOM 157 CB ALA A 16 12.465 15.705 10.933 1.00 0.00 C > ATOM 158 H ALA A 16 10.812 14.090 11.991 1.00 0.00 H > ATOM 159 HA ALA A 16 13.244 15.287 12.882 1.00 0.00 H > ATOM 160 1HB ALA A 16 13.194 16.486 10.719 1.00 0.00 H > ATOM 161 2HB ALA A 16 12.817 14.758 10.523 1.00 0.00 H > ATOM 162 3HB ALA A 16 11.511 15.964 10.477 1.00 0.00 H > ATOM 163 N ALA A 17 10.584 17.212 12.966 1.00 0.00 N > ATOM 164 CA ALA A 17 10.046 18.427 13.565 1.00 0.00 C > ATOM 165 C ALA A 17 10.219 18.419 15.079 1.00 0.00 C > ATOM 166 O ALA A 17 10.556 19.438 15.681 1.00 0.00 O > ATOM 167 CB ALA A 17 8.578 18.592 13.201 1.00 0.00 C > ATOM 168 H ALA A 17 9.959 16.584 12.481 1.00 0.00 H > ATOM 169 HA ALA A 17 10.606 19.275 13.170 1.00 0.00 H > ATOM 170 1HB ALA A 17 8.191 19.504 13.656 1.00 0.00 H > ATOM 171 2HB ALA A 17 8.477 18.655 12.118 1.00 0.00 H > ATOM 172 3HB ALA A 17 8.014 17.736 13.569 1.00 0.00 H > ATOM 173 N ALA A 18 9.985 17.262 15.689 1.00 0.00 N > ATOM 174 CA ALA A 18 10.180 17.100 17.125 1.00 0.00 C > ATOM 175 C ALA A 18 11.640 17.301 17.509 1.00 0.00 C > ATOM 176 O ALA A 18 11.944 17.926 18.525 1.00 0.00 O > ATOM 177 CB ALA A 18 9.699 15.728 17.574 1.00 0.00 C > ATOM 178 H ALA A 18 9.664 16.474 15.145 1.00 0.00 H > ATOM 179 HA ALA A 18 9.592 17.864 17.635 1.00 0.00 H > ATOM 180 1HB ALA A 18 9.851 15.622 18.648 1.00 0.00 H > ATOM 181 2HB ALA A 18 8.639 15.621 17.345 1.00 0.00 H > ATOM 182 3HB ALA A 18 10.262 14.957 17.051 1.00 0.00 H > ATOM 183 N ALA A 19 12.541 16.769 16.690 1.00 0.00 N > ATOM 184 CA ALA A 19 13.972 16.946 16.906 1.00 0.00 C > ATOM 185 C ALA A 19 14.366 18.414 16.806 1.00 0.00 C > ATOM 186 O ALA A 19 15.177 18.904 17.591 1.00 0.00 O > ATOM 187 CB ALA A 19 14.765 16.116 15.906 1.00 0.00 C > ATOM 188 H ALA A 19 12.226 16.227 15.898 1.00 0.00 H > ATOM 189 HA ALA A 19 14.207 16.605 17.914 1.00 0.00 H > ATOM 190 1HB ALA A 19 15.831 16.260 16.080 1.00 0.00 H > ATOM 191 2HB ALA A 19 14.515 15.063 16.030 1.00 0.00 H > ATOM 192 3HB ALA A 19 14.517 16.432 14.894 1.00 0.00 H > ATOM 193 N ALA A 20 13.787 19.112 15.834 1.00 0.00 N > ATOM 194 CA ALA A 20 14.025 20.541 15.672 1.00 0.00 C > ATOM 195 C ALA A 20 13.526 21.324 16.880 1.00 0.00 C > ATOM 196 O ALA A 20 14.182 22.259 17.339 1.00 0.00 O > ATOM 197 CB ALA A 20 13.358 21.048 14.401 1.00 0.00 C > ATOM 198 H ALA A 20 13.167 18.641 15.192 1.00 0.00 H > ATOM 199 HA ALA A 20 15.101 20.699 15.592 1.00 0.00 H > ATOM 200 1HB ALA A 20 13.544 22.117 14.294 1.00 0.00 H > ATOM 201 2HB ALA A 20 13.766 20.520 13.540 1.00 0.00 H > ATOM 202 3HB ALA A 20 12.285 20.872 14.459 1.00 0.00 H > ATOM 203 N ALA A 21 12.363 20.935 17.391 1.00 0.00 N > ATOM 204 CA ALA A 21 11.805 21.558 18.586 1.00 0.00 C > ATOM 205 C ALA A 21 12.701 21.329 19.796 1.00 0.00 C > ATOM 206 O ALA A 21 12.882 22.222 20.624 1.00 0.00 O > ATOM 207 CB ALA A 21 10.405 21.026 18.855 1.00 0.00 C > ATOM 208 H ALA A 21 11.853 20.189 16.942 1.00 0.00 H > ATOM 209 HA ALA A 21 11.747 22.633 18.411 1.00 0.00 H > ATOM 210 1HB ALA A 21 10.002 21.501 19.750 1.00 0.00 H > ATOM 211 2HB ALA A 21 9.761 21.249 18.004 1.00 0.00 H > ATOM 212 3HB ALA A 21 10.448 19.949 19.005 1.00 0.00 H > ATOM 213 N ALA A 22 13.258 20.127 19.895 1.00 0.00 N > ATOM 214 CA ALA A 22 14.196 19.803 20.963 1.00 0.00 C > ATOM 215 C ALA A 22 15.472 20.628 20.845 1.00 0.00 C > ATOM 216 O ALA A 22 16.026 21.077 21.848 1.00 0.00 O > ATOM 217 CB ALA A 22 14.524 18.317 20.947 1.00 0.00 C > ATOM 218 H ALA A 22 13.027 19.420 19.212 1.00 0.00 H > ATOM 219 HA ALA A 22 13.725 20.050 21.914 1.00 0.00 H > ATOM 220 1HB ALA A 22 15.226 18.090 21.750 1.00 0.00 H > ATOM 221 2HB ALA A 22 13.610 17.741 21.090 1.00 0.00 H > ATOM 222 3HB ALA A 22 14.972 18.054 19.990 1.00 0.00 H > ATOM 223 N ALA A 23 15.932 20.824 19.614 1.00 0.00 N > ATOM 224 CA ALA A 23 17.114 21.639 19.359 1.00 0.00 C > ATOM 225 C ALA A 23 16.863 23.099 19.714 1.00 0.00 C > ATOM 226 O ALA A 23 17.749 23.784 20.226 1.00 0.00 O > ATOM 227 CB ALA A 23 17.540 21.514 17.904 1.00 0.00 C > ATOM 228 H ALA A 23 15.451 20.398 18.835 1.00 0.00 H > ATOM 229 HA ALA A 23 17.920 21.274 19.996 1.00 0.00 H > ATOM 230 1HB ALA A 23 18.423 22.128 17.729 1.00 0.00 H > ATOM 231 2HB ALA A 23 17.772 20.473 17.681 1.00 0.00 H > ATOM 232 3HB ALA A 23 16.730 21.852 17.258 1.00 0.00 H > ATOM 233 N ALA A 24 15.652 23.570 19.439 1.00 0.00 N > ATOM 234 CA ALA A 24 15.279 24.948 19.738 1.00 0.00 C > ATOM 235 C ALA A 24 15.227 25.191 21.241 1.00 0.00 C > ATOM 236 O ALA A 24 14.934 24.282 22.017 1.00 0.00 O > ATOM 237 OXT ALA A 24 15.473 26.280 21.681 1.00 0.00 O > ATOM 238 CB ALA A 24 13.939 25.284 19.101 1.00 0.00 C > ATOM 239 H ALA A 24 14.971 22.958 19.013 1.00 0.00 H > ATOM 240 HA ALA A 24 16.043 25.603 19.320 1.00 0.00 H > ATOM 241 1HB ALA A 24 13.674 26.316 19.333 1.00 0.00 H > ATOM 242 2HB ALA A 24 14.009 25.161 18.020 1.00 0.00 H > ATOM 243 3HB ALA A 24 13.173 24.617 19.493 1.00 0.00 H 526,550c526,550 < pose -79.2424 5.58287 45.6072 0.02268 -2.55451 0 -16.8551 0 0 0 0 -4.91455 1.31513 0 -4.90348 0 18.5698 -37.3724 < ALA:NtermProteinFull_1 -1.77966 0.17544 1.3864 0.00106 0.46312 0 0 0 0 0 0 0 0.06946 0 0 0 0.77374 1.08956 < ALA_2 -2.07683 0.19637 1.27206 0.00094 0.3423 0 0 0 0 0 0 -0.2666 0.00542 0 -0.24322 0 0.77374 0.00419 < ALA_3 -2.56415 0.26108 1.57471 0.00093 0.11039 0 0 0 0 0 0 -0.22144 0.04178 0 -0.23062 0 0.77374 -0.25359 < ALA_4 -3.2321 0.2496 1.90047 0.00092 0.00854 0 0 0 0 0 0 -0.22279 0.07786 0 -0.20017 0 0.77374 -0.64393 < ALA_5 -3.61972 0.22855 1.97983 0.00093 -0.20611 0 0 0 0 0 0 -0.22236 0.0689 0 -0.22801 0 0.77374 -1.22425 < ALA_6 -3.68674 0.25521 2.04814 0.00092 -0.31647 0 0 0 0 0 0 -0.21215 0.0665 0 -0.21874 0 0.77374 -1.28958 < ALA_7 -3.68863 0.24111 2.03896 0.00093 -0.27564 0 0 0 0 0 0 -0.2189 0.06158 0 -0.22707 0 0.77374 -1.29392 < ALA_8 -3.69889 0.25336 2.05218 0.00093 -0.30142 0 0 0 0 0 0 -0.21456 0.06354 0 -0.22274 0 0.77374 -1.29386 < ALA_9 -3.69166 0.24677 2.04822 0.00093 -0.2917 0 0 0 0 0 0 -0.218 0.06204 0 -0.22532 0 0.77374 -1.29497 < ALA_10 -3.69503 0.25071 2.05015 0.00093 -0.29777 0 0 0 0 0 0 -0.21604 0.06272 0 -0.22381 0 0.77374 -1.29441 < ALA_11 -3.6922 0.24842 2.0488 0.00093 -0.29503 0 0 0 0 0 0 -0.21716 0.06244 0 -0.22453 0 0.77374 -1.29459 < ALA_12 -3.69269 0.24927 2.04855 0.00093 -0.29585 0 0 0 0 0 0 -0.21645 0.06271 0 -0.22415 0 0.77374 -1.29395 < ALA_13 -3.69306 0.24891 2.04928 0.00093 -0.29608 0 0 0 0 0 0 -0.21686 0.0628 0 -0.22424 0 0.77374 -1.29458 < ALA_14 -3.69295 0.24883 2.04865 0.00093 -0.29559 0 0 0 0 0 0 -0.217 0.06243 0 -0.22451 0 0.77374 -1.29547 < ALA_15 -3.69283 0.24932 2.04914 0.00093 -0.29636 0 0 0 0 0 0 -0.21623 0.06258 0 -0.22397 0 0.77374 -1.29369 < ALA_16 -3.69221 0.24871 2.04789 0.00093 -0.2947 0 0 0 0 0 0 -0.2172 0.06287 0 -0.22435 0 0.77374 -1.29432 < ALA_17 -3.69227 0.24869 2.04924 0.00093 -0.29591 0 0 0 0 0 0 -0.21629 0.06333 0 -0.22431 0 0.77374 -1.29286 < ALA_18 -3.69558 0.24966 2.05029 0.00093 -0.28799 0 0 0 0 0 0 -0.21574 0.06198 0 -0.22388 0 0.77374 -1.28659 < ALA_19 -3.69971 0.25095 2.0563 0.00093 -0.2921 0 0 0 0 0 0 -0.21543 0.06303 0 -0.22502 0 0.77374 -1.28731 < ALA_20 -3.72002 0.25697 2.07541 0.00093 -0.24033 0 0 0 0 0 0 -0.21657 0.05359 0 -0.22396 0 0.77374 -1.24025 < ALA_21 -3.37465 0.22667 1.9254 0.00093 0.14675 0 0 0 0 0 0 -0.2405 0.07978 0 -0.22919 0 0.77374 -0.69106 < ALA_22 -2.7215 0.23449 1.66801 0.00093 0.09799 0 0 0 0 0 0 -0.23719 0.03662 0 -0.21212 0 0.77374 -0.35903 < ALA_23 -2.21011 0.1434 1.41868 0.00093 0.31054 0 0 0 0 0 0 -0.25907 0.00117 0 -0.19956 0 0.77374 -0.02027 < ALA:CtermProteinFull_24 -2.23922 0.1204 1.72039 0.00121 0.54492 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.92144 --- > pose -79.2426 5.58304 45.6073 0.02268 -2.55455 0 -16.855 0 0 0 0 -4.91465 1.31503 0 -4.90349 0 18.5698 -37.3724 > ALA:NtermProteinFull_1 -1.78 0.17556 1.38673 0.00106 0.46298 0 0 0 0 0 0 0 0.06945 0 0 0 0.77374 1.08951 > ALA_2 -2.07689 0.19636 1.27202 0.00094 0.34218 0 0 0 0 0 0 -0.26661 0.00545 0 -0.24324 0 0.77374 0.00395 > ALA_3 -2.56415 0.26108 1.57475 0.00093 0.11042 0 0 0 0 0 0 -0.22143 0.04179 0 -0.2306 0 0.77374 -0.25348 > ALA_4 -3.23235 0.24963 1.90076 0.00092 0.00853 0 0 0 0 0 0 -0.22273 0.07781 0 -0.20012 0 0.77374 -0.64382 > ALA_5 -3.62002 0.22852 1.97999 0.00093 -0.20623 0 0 0 0 0 0 -0.22237 0.06895 0 -0.22803 0 0.77374 -1.22452 > ALA_6 -3.6869 0.25521 2.04825 0.00092 -0.31656 0 0 0 0 0 0 -0.21214 0.06665 0 -0.21874 0 0.77374 -1.28956 > ALA_7 -3.68878 0.24106 2.03905 0.00093 -0.27567 0 0 0 0 0 0 -0.21891 0.06166 0 -0.22707 0 0.77374 -1.29398 > ALA_8 -3.69915 0.25336 2.05232 0.00093 -0.30144 0 0 0 0 0 0 -0.21454 0.06349 0 -0.22273 0 0.77374 -1.29403 > ALA_9 -3.69157 0.24673 2.04811 0.00093 -0.29158 0 0 0 0 0 0 -0.21795 0.06209 0 -0.22528 0 0.77374 -1.29478 > ALA_10 -3.6946 0.25061 2.04983 0.00093 -0.29763 0 0 0 0 0 0 -0.21606 0.06269 0 -0.2238 0 0.77374 -1.29428 > ALA_11 -3.6922 0.24848 2.0489 0.00093 -0.29522 0 0 0 0 0 0 -0.21721 0.06224 0 -0.22455 0 0.77374 -1.29488 > ALA_12 -3.69315 0.24943 2.04894 0.00093 -0.29611 0 0 0 0 0 0 -0.21651 0.06255 0 -0.22419 0 0.77374 -1.29438 > ALA_13 -3.69277 0.24883 2.04905 0.00093 -0.29585 0 0 0 0 0 0 -0.21685 0.06302 0 -0.22426 0 0.77374 -1.29416 > ALA_14 -3.69246 0.24872 2.04827 0.00093 -0.29529 0 0 0 0 0 0 -0.21691 0.06247 0 -0.22444 0 0.77374 -1.29497 > ALA_15 -3.69294 0.24925 2.04916 0.00093 -0.29638 0 0 0 0 0 0 -0.21625 0.06256 0 -0.22395 0 0.77374 -1.29389 > ALA_16 -3.69229 0.24868 2.04798 0.00093 -0.29491 0 0 0 0 0 0 -0.21724 0.06275 0 -0.22439 0 0.77374 -1.29474 > ALA_17 -3.69215 0.24875 2.0492 0.00093 -0.2958 0 0 0 0 0 0 -0.21625 0.06324 0 -0.22427 0 0.77374 -1.29262 > ALA_18 -3.69534 0.24965 2.05014 0.00093 -0.28789 0 0 0 0 0 0 -0.21577 0.06199 0 -0.22389 0 0.77374 -1.28644 > ALA_19 -3.69973 0.25103 2.05632 0.00093 -0.29212 0 0 0 0 0 0 -0.21547 0.06301 0 -0.22505 0 0.77374 -1.28735 > ALA_20 -3.71987 0.257 2.07528 0.00093 -0.24021 0 0 0 0 0 0 -0.2166 0.0537 0 -0.22399 0 0.77374 -1.24002 > ALA_21 -3.37448 0.2267 1.92528 0.00093 0.14675 0 0 0 0 0 0 -0.24051 0.0797 0 -0.2292 0 0.77374 -0.69109 > ALA_22 -2.72161 0.23457 1.66806 0.00093 0.09806 0 0 0 0 0 0 -0.23719 0.03659 0 -0.2121 0 0.77374 -0.35895 > ALA_23 -2.21004 0.1434 1.41864 0.00093 0.31048 0 0 0 0 0 0 -0.25913 0.00118 0 -0.19959 0 0.77374 -0.02038 > ALA:CtermProteinFull_24 -2.23916 0.12042 1.72032 0.00121 0.54496 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.9215 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0012.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0012.pdb 23,26c23,26 < ATOM 14 CA ALA A 2 2.498 3.413 -1.311 1.00 0.00 C < ATOM 15 C ALA A 2 1.848 4.414 -0.364 1.00 0.00 C < ATOM 16 O ALA A 2 2.484 5.374 0.071 1.00 0.00 O < ATOM 17 CB ALA A 2 2.356 3.879 -2.752 1.00 0.00 C --- > ATOM 14 CA ALA A 2 2.497 3.413 -1.310 1.00 0.00 C > ATOM 15 C ALA A 2 1.847 4.413 -0.363 1.00 0.00 C > ATOM 16 O ALA A 2 2.482 5.373 0.073 1.00 0.00 O > ATOM 17 CB ALA A 2 2.354 3.880 -2.752 1.00 0.00 C 28,252c28,252 < ATOM 19 HA ALA A 2 3.557 3.356 -1.061 1.00 0.00 H < ATOM 20 1HB ALA A 2 2.791 4.873 -2.858 1.00 0.00 H < ATOM 21 2HB ALA A 2 2.876 3.184 -3.412 1.00 0.00 H < ATOM 22 3HB ALA A 2 1.302 3.914 -3.021 1.00 0.00 H < ATOM 23 N ALA A 3 0.578 4.184 -0.049 1.00 0.00 N < ATOM 24 CA ALA A 3 -0.172 5.087 0.815 1.00 0.00 C < ATOM 25 C ALA A 3 0.472 5.196 2.191 1.00 0.00 C < ATOM 26 O ALA A 3 0.335 6.212 2.873 1.00 0.00 O < ATOM 27 CB ALA A 3 -1.616 4.622 0.942 1.00 0.00 C < ATOM 28 H ALA A 3 0.121 3.361 -0.416 1.00 0.00 H < ATOM 29 HA ALA A 3 -0.160 6.078 0.361 1.00 0.00 H < ATOM 30 1HB ALA A 3 -2.163 5.306 1.590 1.00 0.00 H < ATOM 31 2HB ALA A 3 -2.081 4.605 -0.044 1.00 0.00 H < ATOM 32 3HB ALA A 3 -1.638 3.621 1.371 1.00 0.00 H < ATOM 33 N ALA A 4 1.176 4.143 2.594 1.00 0.00 N < ATOM 34 CA ALA A 4 1.797 4.097 3.912 1.00 0.00 C < ATOM 35 C ALA A 4 2.859 5.179 4.059 1.00 0.00 C < ATOM 36 O ALA A 4 3.167 5.613 5.169 1.00 0.00 O < ATOM 37 CB ALA A 4 2.403 2.724 4.164 1.00 0.00 C < ATOM 38 H ALA A 4 1.283 3.355 1.972 1.00 0.00 H < ATOM 39 HA ALA A 4 1.024 4.283 4.658 1.00 0.00 H < ATOM 40 1HB ALA A 4 2.863 2.704 5.152 1.00 0.00 H < ATOM 41 2HB ALA A 4 1.621 1.966 4.113 1.00 0.00 H < ATOM 42 3HB ALA A 4 3.159 2.516 3.408 1.00 0.00 H < ATOM 43 N ALA A 5 3.416 5.611 2.933 1.00 0.00 N < ATOM 44 CA ALA A 5 4.467 6.622 2.937 1.00 0.00 C < ATOM 45 C ALA A 5 3.955 7.946 3.488 1.00 0.00 C < ATOM 46 O ALA A 5 4.729 8.761 3.990 1.00 0.00 O < ATOM 47 CB ALA A 5 5.023 6.813 1.533 1.00 0.00 C < ATOM 48 H ALA A 5 3.103 5.230 2.052 1.00 0.00 H < ATOM 49 HA ALA A 5 5.268 6.275 3.590 1.00 0.00 H < ATOM 50 1HB ALA A 5 5.807 7.570 1.552 1.00 0.00 H < ATOM 51 2HB ALA A 5 5.438 5.870 1.175 1.00 0.00 H < ATOM 52 3HB ALA A 5 4.225 7.134 0.866 1.00 0.00 H < ATOM 53 N ALA A 6 2.647 8.156 3.391 1.00 0.00 N < ATOM 54 CA ALA A 6 2.032 9.393 3.856 1.00 0.00 C < ATOM 55 C ALA A 6 2.204 9.562 5.360 1.00 0.00 C < ATOM 56 O ALA A 6 2.178 10.679 5.876 1.00 0.00 O < ATOM 57 CB ALA A 6 0.557 9.424 3.486 1.00 0.00 C < ATOM 58 H ALA A 6 2.062 7.439 2.984 1.00 0.00 H < ATOM 59 HA ALA A 6 2.537 10.227 3.367 1.00 0.00 H < ATOM 60 1HB ALA A 6 0.112 10.354 3.840 1.00 0.00 H < ATOM 61 2HB ALA A 6 0.452 9.362 2.402 1.00 0.00 H < ATOM 62 3HB ALA A 6 0.048 8.580 3.948 1.00 0.00 H < ATOM 63 N ALA A 7 2.379 8.446 6.059 1.00 0.00 N < ATOM 64 CA ALA A 7 2.530 8.466 7.509 1.00 0.00 C < ATOM 65 C ALA A 7 3.786 9.222 7.922 1.00 0.00 C < ATOM 66 O ALA A 7 3.873 9.739 9.036 1.00 0.00 O < ATOM 67 CB ALA A 7 2.563 7.047 8.058 1.00 0.00 C < ATOM 68 H ALA A 7 2.408 7.561 5.574 1.00 0.00 H < ATOM 69 HA ALA A 7 1.672 8.988 7.932 1.00 0.00 H < ATOM 70 1HB ALA A 7 2.677 7.078 9.142 1.00 0.00 H < ATOM 71 2HB ALA A 7 1.634 6.537 7.805 1.00 0.00 H < ATOM 72 3HB ALA A 7 3.403 6.508 7.622 1.00 0.00 H < ATOM 73 N ALA A 8 4.758 9.284 7.018 1.00 0.00 N < ATOM 74 CA ALA A 8 6.021 9.956 7.295 1.00 0.00 C < ATOM 75 C ALA A 8 5.811 11.444 7.543 1.00 0.00 C < ATOM 76 O ALA A 8 6.616 12.092 8.213 1.00 0.00 O < ATOM 77 CB ALA A 8 6.998 9.744 6.148 1.00 0.00 C < ATOM 78 H ALA A 8 4.617 8.854 6.115 1.00 0.00 H < ATOM 79 HA ALA A 8 6.443 9.523 8.202 1.00 0.00 H < ATOM 80 1HB ALA A 8 7.936 10.251 6.370 1.00 0.00 H < ATOM 81 2HB ALA A 8 7.183 8.677 6.020 1.00 0.00 H < ATOM 82 3HB ALA A 8 6.574 10.150 5.230 1.00 0.00 H < ATOM 83 N ALA A 9 4.725 11.982 6.999 1.00 0.00 N < ATOM 84 CA ALA A 9 4.420 13.401 7.138 1.00 0.00 C < ATOM 85 C ALA A 9 4.184 13.773 8.596 1.00 0.00 C < ATOM 86 O ALA A 9 4.359 14.927 8.988 1.00 0.00 O < ATOM 87 CB ALA A 9 3.207 13.767 6.295 1.00 0.00 C < ATOM 88 H ALA A 9 4.093 11.392 6.475 1.00 0.00 H < ATOM 89 HA ALA A 9 5.280 13.968 6.783 1.00 0.00 H < ATOM 90 1HB ALA A 9 2.992 14.830 6.409 1.00 0.00 H < ATOM 91 2HB ALA A 9 3.412 13.549 5.247 1.00 0.00 H < ATOM 92 3HB ALA A 9 2.347 13.186 6.624 1.00 0.00 H < ATOM 93 N ALA A 10 3.785 12.790 9.395 1.00 0.00 N < ATOM 94 CA ALA A 10 3.500 13.018 10.807 1.00 0.00 C < ATOM 95 C ALA A 10 4.749 13.463 11.556 1.00 0.00 C < ATOM 96 O ALA A 10 4.661 14.121 12.593 1.00 0.00 O < ATOM 97 CB ALA A 10 2.922 11.760 11.440 1.00 0.00 C < ATOM 98 H ALA A 10 3.677 11.860 9.015 1.00 0.00 H < ATOM 99 HA ALA A 10 2.764 13.819 10.878 1.00 0.00 H < ATOM 100 1HB ALA A 10 2.715 11.946 12.494 1.00 0.00 H < ATOM 101 2HB ALA A 10 1.998 11.487 10.931 1.00 0.00 H < ATOM 102 3HB ALA A 10 3.640 10.946 11.351 1.00 0.00 H < ATOM 103 N ALA A 11 5.912 13.099 11.026 1.00 0.00 N < ATOM 104 CA ALA A 11 7.181 13.439 11.658 1.00 0.00 C < ATOM 105 C ALA A 11 7.386 14.947 11.708 1.00 0.00 C < ATOM 106 O ALA A 11 8.117 15.457 12.557 1.00 0.00 O < ATOM 107 CB ALA A 11 8.334 12.773 10.922 1.00 0.00 C < ATOM 108 H ALA A 11 5.916 12.575 10.163 1.00 0.00 H < ATOM 109 HA ALA A 11 7.158 13.071 12.684 1.00 0.00 H < ATOM 110 1HB ALA A 11 9.275 13.035 11.406 1.00 0.00 H < ATOM 111 2HB ALA A 11 8.204 11.691 10.945 1.00 0.00 H < ATOM 112 3HB ALA A 11 8.351 13.114 9.888 1.00 0.00 H < ATOM 113 N ALA A 12 6.735 15.658 10.793 1.00 0.00 N < ATOM 114 CA ALA A 12 6.865 17.108 10.715 1.00 0.00 C < ATOM 115 C ALA A 12 6.338 17.777 11.978 1.00 0.00 C < ATOM 116 O ALA A 12 6.742 18.889 12.318 1.00 0.00 O < ATOM 117 CB ALA A 12 6.134 17.640 9.490 1.00 0.00 C < ATOM 118 H ALA A 12 6.135 15.182 10.135 1.00 0.00 H < ATOM 119 HA ALA A 12 7.924 17.349 10.626 1.00 0.00 H < ATOM 120 1HB ALA A 12 6.240 18.724 9.446 1.00 0.00 H < ATOM 121 2HB ALA A 12 6.561 17.196 8.591 1.00 0.00 H < ATOM 122 3HB ALA A 12 5.079 17.382 9.556 1.00 0.00 H < ATOM 123 N ALA A 13 5.433 17.094 12.670 1.00 0.00 N < ATOM 124 CA ALA A 13 4.830 17.632 13.883 1.00 0.00 C < ATOM 125 C ALA A 13 5.875 17.843 14.971 1.00 0.00 C < ATOM 126 O ALA A 13 5.696 18.669 15.866 1.00 0.00 O < ATOM 127 CB ALA A 13 3.727 16.709 14.381 1.00 0.00 C < ATOM 128 H ALA A 13 5.156 16.178 12.347 1.00 0.00 H < ATOM 129 HA ALA A 13 4.396 18.603 13.644 1.00 0.00 H < ATOM 130 1HB ALA A 13 3.286 17.125 15.287 1.00 0.00 H < ATOM 131 2HB ALA A 13 2.958 16.615 13.614 1.00 0.00 H < ATOM 132 3HB ALA A 13 4.145 15.728 14.598 1.00 0.00 H < ATOM 133 N ALA A 14 6.967 17.090 14.890 1.00 0.00 N < ATOM 134 CA ALA A 14 8.032 17.174 15.882 1.00 0.00 C < ATOM 135 C ALA A 14 8.675 18.555 15.883 1.00 0.00 C < ATOM 136 O ALA A 14 9.244 18.985 16.886 1.00 0.00 O < ATOM 137 CB ALA A 14 9.081 16.102 15.626 1.00 0.00 C < ATOM 138 H ALA A 14 7.061 16.442 14.120 1.00 0.00 H < ATOM 139 HA ALA A 14 7.592 17.010 16.866 1.00 0.00 H < ATOM 140 1HB ALA A 14 9.869 16.178 16.375 1.00 0.00 H < ATOM 141 2HB ALA A 14 8.617 15.118 15.686 1.00 0.00 H < ATOM 142 3HB ALA A 14 9.508 16.241 14.634 1.00 0.00 H < ATOM 143 N ALA A 15 8.582 19.247 14.752 1.00 0.00 N < ATOM 144 CA ALA A 15 9.177 20.570 14.612 1.00 0.00 C < ATOM 145 C ALA A 15 8.538 21.566 15.572 1.00 0.00 C < ATOM 146 O ALA A 15 9.152 22.567 15.943 1.00 0.00 O < ATOM 147 CB ALA A 15 9.047 21.061 13.178 1.00 0.00 C < ATOM 148 H ALA A 15 8.085 18.845 13.969 1.00 0.00 H < ATOM 149 HA ALA A 15 10.235 20.494 14.865 1.00 0.00 H < ATOM 150 1HB ALA A 15 9.496 22.050 13.089 1.00 0.00 H < ATOM 151 2HB ALA A 15 9.559 20.369 12.509 1.00 0.00 H < ATOM 152 3HB ALA A 15 7.994 21.115 12.906 1.00 0.00 H < ATOM 153 N ALA A 16 7.302 21.285 15.971 1.00 0.00 N < ATOM 154 CA ALA A 16 6.568 22.169 16.869 1.00 0.00 C < ATOM 155 C ALA A 16 7.256 22.272 18.225 1.00 0.00 C < ATOM 156 O ALA A 16 7.089 23.258 18.942 1.00 0.00 O < ATOM 157 CB ALA A 16 5.136 21.682 17.038 1.00 0.00 C < ATOM 158 H ALA A 16 6.860 20.438 15.645 1.00 0.00 H < ATOM 159 HA ALA A 16 6.553 23.165 16.426 1.00 0.00 H < ATOM 160 1HB ALA A 16 4.601 22.352 17.711 1.00 0.00 H < ATOM 161 2HB ALA A 16 4.640 21.670 16.068 1.00 0.00 H < ATOM 162 3HB ALA A 16 5.141 20.677 17.456 1.00 0.00 H < ATOM 163 N ALA A 17 8.029 21.248 18.570 1.00 0.00 N < ATOM 164 CA ALA A 17 8.723 21.210 19.851 1.00 0.00 C < ATOM 165 C ALA A 17 9.737 22.341 19.963 1.00 0.00 C < ATOM 166 O ALA A 17 10.088 22.766 21.063 1.00 0.00 O < ATOM 167 CB ALA A 17 9.408 19.865 20.043 1.00 0.00 C < ATOM 168 H ALA A 17 8.138 20.476 17.928 1.00 0.00 H < ATOM 169 HA ALA A 17 7.983 21.345 20.641 1.00 0.00 H < ATOM 170 1HB ALA A 17 9.922 19.852 21.004 1.00 0.00 H < ATOM 171 2HB ALA A 17 8.662 19.070 20.019 1.00 0.00 H < ATOM 172 3HB ALA A 17 10.130 19.708 19.244 1.00 0.00 H < ATOM 173 N ALA A 18 10.204 22.825 18.817 1.00 0.00 N < ATOM 174 CA ALA A 18 11.198 23.891 18.784 1.00 0.00 C < ATOM 175 C ALA A 18 10.650 25.174 19.397 1.00 0.00 C < ATOM 176 O ALA A 18 11.409 26.018 19.873 1.00 0.00 O < ATOM 177 CB ALA A 18 11.658 24.142 17.355 1.00 0.00 C < ATOM 178 H ALA A 18 9.861 22.445 17.946 1.00 0.00 H < ATOM 179 HA ALA A 18 12.053 23.575 19.380 1.00 0.00 H < ATOM 180 1HB ALA A 18 12.400 24.941 17.347 1.00 0.00 H < ATOM 181 2HB ALA A 18 12.101 23.232 16.951 1.00 0.00 H < ATOM 182 3HB ALA A 18 10.806 24.434 16.744 1.00 0.00 H < ATOM 183 N ALA A 19 9.329 25.314 19.381 1.00 0.00 N < ATOM 184 CA ALA A 19 8.679 26.507 19.912 1.00 0.00 C < ATOM 185 C ALA A 19 8.931 26.652 21.407 1.00 0.00 C < ATOM 186 O ALA A 19 8.878 27.755 21.951 1.00 0.00 O < ATOM 187 CB ALA A 19 7.185 26.466 19.629 1.00 0.00 C < ATOM 188 H ALA A 19 8.761 24.576 18.991 1.00 0.00 H < ATOM 189 HA ALA A 19 9.109 27.376 19.414 1.00 0.00 H < ATOM 190 1HB ALA A 19 6.713 27.362 20.031 1.00 0.00 H < ATOM 191 2HB ALA A 19 7.019 26.420 18.552 1.00 0.00 H < ATOM 192 3HB ALA A 19 6.750 25.585 20.100 1.00 0.00 H < ATOM 193 N ALA A 20 9.207 25.533 22.067 1.00 0.00 N < ATOM 194 CA ALA A 20 9.445 25.530 23.505 1.00 0.00 C < ATOM 195 C ALA A 20 10.678 26.351 23.861 1.00 0.00 C < ATOM 196 O ALA A 20 10.799 26.855 24.977 1.00 0.00 O < ATOM 197 CB ALA A 20 9.594 24.104 24.015 1.00 0.00 C < ATOM 198 H ALA A 20 9.252 24.661 21.559 1.00 0.00 H < ATOM 199 HA ALA A 20 8.585 25.991 23.992 1.00 0.00 H < ATOM 200 1HB ALA A 20 9.772 24.119 25.091 1.00 0.00 H < ATOM 201 2HB ALA A 20 8.682 23.546 23.806 1.00 0.00 H < ATOM 202 3HB ALA A 20 10.435 23.626 23.516 1.00 0.00 H < ATOM 203 N ALA A 21 11.591 26.482 22.905 1.00 0.00 N < ATOM 204 CA ALA A 21 12.827 27.225 23.122 1.00 0.00 C < ATOM 205 C ALA A 21 12.543 28.695 23.407 1.00 0.00 C < ATOM 206 O ALA A 21 13.337 29.375 24.058 1.00 0.00 O < ATOM 207 CB ALA A 21 13.746 27.088 21.917 1.00 0.00 C < ATOM 208 H ALA A 21 11.425 26.057 22.004 1.00 0.00 H < ATOM 209 HA ALA A 21 13.325 26.805 23.996 1.00 0.00 H < ATOM 210 1HB ALA A 21 14.664 27.649 22.094 1.00 0.00 H < ATOM 211 2HB ALA A 21 13.987 26.037 21.761 1.00 0.00 H < ATOM 212 3HB ALA A 21 13.247 27.481 21.032 1.00 0.00 H < ATOM 213 N ALA A 22 11.407 29.179 22.917 1.00 0.00 N < ATOM 214 CA ALA A 22 11.031 30.576 23.093 1.00 0.00 C < ATOM 215 C ALA A 22 10.698 30.877 24.549 1.00 0.00 C < ATOM 216 O ALA A 22 10.705 32.033 24.972 1.00 0.00 O < ATOM 217 CB ALA A 22 9.851 30.924 22.198 1.00 0.00 C < ATOM 218 H ALA A 22 10.789 28.563 22.408 1.00 0.00 H < ATOM 219 HA ALA A 22 11.883 31.195 22.811 1.00 0.00 H < ATOM 220 1HB ALA A 22 9.581 31.971 22.341 1.00 0.00 H < ATOM 221 2HB ALA A 22 10.124 30.759 21.156 1.00 0.00 H < ATOM 222 3HB ALA A 22 9.001 30.293 22.454 1.00 0.00 H < ATOM 223 N ALA A 23 10.405 29.830 25.312 1.00 0.00 N < ATOM 224 CA ALA A 23 10.063 29.980 26.721 1.00 0.00 C < ATOM 225 C ALA A 23 11.298 29.860 27.604 1.00 0.00 C < ATOM 226 O ALA A 23 11.210 29.961 28.828 1.00 0.00 O < ATOM 227 CB ALA A 23 9.020 28.948 27.127 1.00 0.00 C < ATOM 228 H ALA A 23 10.420 28.905 24.906 1.00 0.00 H < ATOM 229 HA ALA A 23 9.646 30.978 26.864 1.00 0.00 H < ATOM 230 1HB ALA A 23 8.775 29.074 28.181 1.00 0.00 H < ATOM 231 2HB ALA A 23 8.121 29.085 26.526 1.00 0.00 H < ATOM 232 3HB ALA A 23 9.417 27.948 26.963 1.00 0.00 H < ATOM 233 N ALA A 24 12.449 29.644 26.977 1.00 0.00 N < ATOM 234 CA ALA A 24 13.700 29.475 27.707 1.00 0.00 C < ATOM 235 C ALA A 24 14.573 30.718 27.599 1.00 0.00 C < ATOM 236 O ALA A 24 14.522 31.440 26.603 1.00 0.00 O < ATOM 237 OXT ALA A 24 15.321 31.005 28.492 1.00 0.00 O < ATOM 238 CB ALA A 24 14.451 28.255 27.194 1.00 0.00 C < ATOM 239 H ALA A 24 12.457 29.595 25.968 1.00 0.00 H < ATOM 240 HA ALA A 24 13.460 29.325 28.759 1.00 0.00 H < ATOM 241 1HB ALA A 24 15.383 28.142 27.749 1.00 0.00 H < ATOM 242 2HB ALA A 24 13.837 27.365 27.331 1.00 0.00 H < ATOM 243 3HB ALA A 24 14.673 28.383 26.136 1.00 0.00 H --- > ATOM 19 HA ALA A 2 3.556 3.357 -1.061 1.00 0.00 H > ATOM 20 1HB ALA A 2 2.788 4.874 -2.857 1.00 0.00 H > ATOM 21 2HB ALA A 2 2.873 3.186 -3.412 1.00 0.00 H > ATOM 22 3HB ALA A 2 1.299 3.914 -3.020 1.00 0.00 H > ATOM 23 N ALA A 3 0.577 4.183 -0.048 1.00 0.00 N > ATOM 24 CA ALA A 3 -0.174 5.086 0.816 1.00 0.00 C > ATOM 25 C ALA A 3 0.469 5.194 2.193 1.00 0.00 C > ATOM 26 O ALA A 3 0.332 6.209 2.875 1.00 0.00 O > ATOM 27 CB ALA A 3 -1.617 4.621 0.942 1.00 0.00 C > ATOM 28 H ALA A 3 0.120 3.361 -0.416 1.00 0.00 H > ATOM 29 HA ALA A 3 -0.161 6.077 0.363 1.00 0.00 H > ATOM 30 1HB ALA A 3 -2.165 5.305 1.590 1.00 0.00 H > ATOM 31 2HB ALA A 3 -2.082 4.605 -0.044 1.00 0.00 H > ATOM 32 3HB ALA A 3 -1.641 3.620 1.370 1.00 0.00 H > ATOM 33 N ALA A 4 1.173 4.141 2.595 1.00 0.00 N > ATOM 34 CA ALA A 4 1.795 4.093 3.913 1.00 0.00 C > ATOM 35 C ALA A 4 2.856 5.176 4.061 1.00 0.00 C > ATOM 36 O ALA A 4 3.162 5.610 5.172 1.00 0.00 O > ATOM 37 CB ALA A 4 2.402 2.720 4.163 1.00 0.00 C > ATOM 38 H ALA A 4 1.280 3.353 1.972 1.00 0.00 H > ATOM 39 HA ALA A 4 1.022 4.279 4.659 1.00 0.00 H > ATOM 40 1HB ALA A 4 2.862 2.700 5.151 1.00 0.00 H > ATOM 41 2HB ALA A 4 1.620 1.962 4.112 1.00 0.00 H > ATOM 42 3HB ALA A 4 3.157 2.514 3.407 1.00 0.00 H > ATOM 43 N ALA A 5 3.413 5.609 2.936 1.00 0.00 N > ATOM 44 CA ALA A 5 4.463 6.621 2.941 1.00 0.00 C > ATOM 45 C ALA A 5 3.950 7.944 3.493 1.00 0.00 C > ATOM 46 O ALA A 5 4.724 8.759 3.996 1.00 0.00 O > ATOM 47 CB ALA A 5 5.020 6.813 1.538 1.00 0.00 C > ATOM 48 H ALA A 5 3.101 5.228 2.054 1.00 0.00 H > ATOM 49 HA ALA A 5 5.264 6.274 3.594 1.00 0.00 H > ATOM 50 1HB ALA A 5 5.803 7.571 1.558 1.00 0.00 H > ATOM 51 2HB ALA A 5 5.436 5.871 1.179 1.00 0.00 H > ATOM 52 3HB ALA A 5 4.222 7.134 0.871 1.00 0.00 H > ATOM 53 N ALA A 6 2.642 8.153 3.395 1.00 0.00 N > ATOM 54 CA ALA A 6 2.027 9.390 3.861 1.00 0.00 C > ATOM 55 C ALA A 6 2.198 9.558 5.366 1.00 0.00 C > ATOM 56 O ALA A 6 2.172 10.675 5.882 1.00 0.00 O > ATOM 57 CB ALA A 6 0.551 9.420 3.490 1.00 0.00 C > ATOM 58 H ALA A 6 2.058 7.436 2.988 1.00 0.00 H > ATOM 59 HA ALA A 6 2.531 10.224 3.373 1.00 0.00 H > ATOM 60 1HB ALA A 6 0.106 10.350 3.845 1.00 0.00 H > ATOM 61 2HB ALA A 6 0.447 9.358 2.407 1.00 0.00 H > ATOM 62 3HB ALA A 6 0.043 8.576 3.953 1.00 0.00 H > ATOM 63 N ALA A 7 2.373 8.441 6.064 1.00 0.00 N > ATOM 64 CA ALA A 7 2.524 8.461 7.514 1.00 0.00 C > ATOM 65 C ALA A 7 3.780 9.218 7.928 1.00 0.00 C > ATOM 66 O ALA A 7 3.866 9.734 9.042 1.00 0.00 O > ATOM 67 CB ALA A 7 2.558 7.041 8.062 1.00 0.00 C > ATOM 68 H ALA A 7 2.403 7.557 5.578 1.00 0.00 H > ATOM 69 HA ALA A 7 1.665 8.982 7.937 1.00 0.00 H > ATOM 70 1HB ALA A 7 2.671 7.072 9.146 1.00 0.00 H > ATOM 71 2HB ALA A 7 1.628 6.531 7.809 1.00 0.00 H > ATOM 72 3HB ALA A 7 3.398 6.503 7.626 1.00 0.00 H > ATOM 73 N ALA A 8 4.751 9.280 7.024 1.00 0.00 N > ATOM 74 CA ALA A 8 6.015 9.953 7.302 1.00 0.00 C > ATOM 75 C ALA A 8 5.804 11.441 7.550 1.00 0.00 C > ATOM 76 O ALA A 8 6.608 12.088 8.220 1.00 0.00 O > ATOM 77 CB ALA A 8 6.992 9.741 6.155 1.00 0.00 C > ATOM 78 H ALA A 8 4.611 8.851 6.120 1.00 0.00 H > ATOM 79 HA ALA A 8 6.436 9.519 8.209 1.00 0.00 H > ATOM 80 1HB ALA A 8 7.930 10.249 6.377 1.00 0.00 H > ATOM 81 2HB ALA A 8 7.178 8.675 6.027 1.00 0.00 H > ATOM 82 3HB ALA A 8 6.568 10.147 5.237 1.00 0.00 H > ATOM 83 N ALA A 9 4.717 11.978 7.005 1.00 0.00 N > ATOM 84 CA ALA A 9 4.412 13.397 7.145 1.00 0.00 C > ATOM 85 C ALA A 9 4.174 13.768 8.603 1.00 0.00 C > ATOM 86 O ALA A 9 4.348 14.921 8.996 1.00 0.00 O > ATOM 87 CB ALA A 9 3.199 13.763 6.302 1.00 0.00 C > ATOM 88 H ALA A 9 4.087 11.388 6.481 1.00 0.00 H > ATOM 89 HA ALA A 9 5.272 13.965 6.792 1.00 0.00 H > ATOM 90 1HB ALA A 9 2.984 14.825 6.416 1.00 0.00 H > ATOM 91 2HB ALA A 9 3.406 13.546 5.254 1.00 0.00 H > ATOM 92 3HB ALA A 9 2.339 13.181 6.629 1.00 0.00 H > ATOM 93 N ALA A 10 3.775 12.784 9.402 1.00 0.00 N > ATOM 94 CA ALA A 10 3.488 13.011 10.813 1.00 0.00 C > ATOM 95 C ALA A 10 4.736 13.457 11.564 1.00 0.00 C > ATOM 96 O ALA A 10 4.646 14.115 12.601 1.00 0.00 O > ATOM 97 CB ALA A 10 2.911 11.753 11.445 1.00 0.00 C > ATOM 98 H ALA A 10 3.668 11.854 9.021 1.00 0.00 H > ATOM 99 HA ALA A 10 2.752 13.811 10.884 1.00 0.00 H > ATOM 100 1HB ALA A 10 2.702 11.938 12.499 1.00 0.00 H > ATOM 101 2HB ALA A 10 1.988 11.479 10.935 1.00 0.00 H > ATOM 102 3HB ALA A 10 3.629 10.939 11.356 1.00 0.00 H > ATOM 103 N ALA A 11 5.900 13.095 11.035 1.00 0.00 N > ATOM 104 CA ALA A 11 7.168 13.435 11.669 1.00 0.00 C > ATOM 105 C ALA A 11 7.371 14.944 11.719 1.00 0.00 C > ATOM 106 O ALA A 11 8.102 15.453 12.569 1.00 0.00 O > ATOM 107 CB ALA A 11 8.323 12.770 10.933 1.00 0.00 C > ATOM 108 H ALA A 11 5.906 12.570 10.172 1.00 0.00 H > ATOM 109 HA ALA A 11 7.144 13.067 12.694 1.00 0.00 H > ATOM 110 1HB ALA A 11 9.263 13.034 11.418 1.00 0.00 H > ATOM 111 2HB ALA A 11 8.194 11.688 10.956 1.00 0.00 H > ATOM 112 3HB ALA A 11 8.340 13.111 9.900 1.00 0.00 H > ATOM 113 N ALA A 12 6.721 15.654 10.804 1.00 0.00 N > ATOM 114 CA ALA A 12 6.849 17.105 10.727 1.00 0.00 C > ATOM 115 C ALA A 12 6.320 17.773 11.989 1.00 0.00 C > ATOM 116 O ALA A 12 6.723 18.885 12.330 1.00 0.00 O > ATOM 117 CB ALA A 12 6.120 17.636 9.502 1.00 0.00 C > ATOM 118 H ALA A 12 6.122 15.177 10.145 1.00 0.00 H > ATOM 119 HA ALA A 12 7.909 17.347 10.639 1.00 0.00 H > ATOM 120 1HB ALA A 12 6.225 18.720 9.458 1.00 0.00 H > ATOM 121 2HB ALA A 12 6.548 17.193 8.602 1.00 0.00 H > ATOM 122 3HB ALA A 12 5.064 17.377 9.566 1.00 0.00 H > ATOM 123 N ALA A 13 5.415 17.088 12.680 1.00 0.00 N > ATOM 124 CA ALA A 13 4.810 17.625 13.893 1.00 0.00 C > ATOM 125 C ALA A 13 5.854 17.836 14.982 1.00 0.00 C > ATOM 126 O ALA A 13 5.673 18.663 15.877 1.00 0.00 O > ATOM 127 CB ALA A 13 3.708 16.701 14.389 1.00 0.00 C > ATOM 128 H ALA A 13 5.140 16.172 12.357 1.00 0.00 H > ATOM 129 HA ALA A 13 4.376 18.596 13.654 1.00 0.00 H > ATOM 130 1HB ALA A 13 3.266 17.115 15.295 1.00 0.00 H > ATOM 131 2HB ALA A 13 2.940 16.605 13.622 1.00 0.00 H > ATOM 132 3HB ALA A 13 4.127 15.719 14.607 1.00 0.00 H > ATOM 133 N ALA A 14 6.947 17.085 14.902 1.00 0.00 N > ATOM 134 CA ALA A 14 8.010 17.171 15.895 1.00 0.00 C > ATOM 135 C ALA A 14 8.653 18.552 15.897 1.00 0.00 C > ATOM 136 O ALA A 14 9.220 18.982 16.901 1.00 0.00 O > ATOM 137 CB ALA A 14 9.061 16.099 15.640 1.00 0.00 C > ATOM 138 H ALA A 14 7.043 16.438 14.132 1.00 0.00 H > ATOM 139 HA ALA A 14 7.570 17.006 16.878 1.00 0.00 H > ATOM 140 1HB ALA A 14 9.848 16.176 16.390 1.00 0.00 H > ATOM 141 2HB ALA A 14 8.598 15.114 15.699 1.00 0.00 H > ATOM 142 3HB ALA A 14 9.489 16.239 14.649 1.00 0.00 H > ATOM 143 N ALA A 15 8.560 19.244 14.766 1.00 0.00 N > ATOM 144 CA ALA A 15 9.154 20.568 14.627 1.00 0.00 C > ATOM 145 C ALA A 15 8.513 21.563 15.586 1.00 0.00 C > ATOM 146 O ALA A 15 9.124 22.564 15.958 1.00 0.00 O > ATOM 147 CB ALA A 15 9.025 21.058 13.192 1.00 0.00 C > ATOM 148 H ALA A 15 8.065 18.842 13.983 1.00 0.00 H > ATOM 149 HA ALA A 15 10.211 20.493 14.881 1.00 0.00 H > ATOM 150 1HB ALA A 15 9.473 22.048 13.105 1.00 0.00 H > ATOM 151 2HB ALA A 15 9.538 20.367 12.524 1.00 0.00 H > ATOM 152 3HB ALA A 15 7.972 21.112 12.920 1.00 0.00 H > ATOM 153 N ALA A 16 7.277 21.281 15.984 1.00 0.00 N > ATOM 154 CA ALA A 16 6.540 22.164 16.881 1.00 0.00 C > ATOM 155 C ALA A 16 7.226 22.267 18.237 1.00 0.00 C > ATOM 156 O ALA A 16 7.058 23.253 18.955 1.00 0.00 O > ATOM 157 CB ALA A 16 5.109 21.675 17.048 1.00 0.00 C > ATOM 158 H ALA A 16 6.836 20.433 15.657 1.00 0.00 H > ATOM 159 HA ALA A 16 6.524 23.159 16.438 1.00 0.00 H > ATOM 160 1HB ALA A 16 4.572 22.345 17.720 1.00 0.00 H > ATOM 161 2HB ALA A 16 4.613 21.662 16.077 1.00 0.00 H > ATOM 162 3HB ALA A 16 5.114 20.670 17.466 1.00 0.00 H > ATOM 163 N ALA A 17 8.000 21.244 18.583 1.00 0.00 N > ATOM 164 CA ALA A 17 8.692 21.206 19.866 1.00 0.00 C > ATOM 165 C ALA A 17 9.705 22.339 19.979 1.00 0.00 C > ATOM 166 O ALA A 17 10.054 22.764 21.080 1.00 0.00 O > ATOM 167 CB ALA A 17 9.379 19.862 20.058 1.00 0.00 C > ATOM 168 H ALA A 17 8.111 20.472 17.941 1.00 0.00 H > ATOM 169 HA ALA A 17 7.952 21.341 20.655 1.00 0.00 H > ATOM 170 1HB ALA A 17 9.891 19.849 21.020 1.00 0.00 H > ATOM 171 2HB ALA A 17 8.634 19.066 20.033 1.00 0.00 H > ATOM 172 3HB ALA A 17 10.103 19.706 19.260 1.00 0.00 H > ATOM 173 N ALA A 18 10.173 22.824 18.834 1.00 0.00 N > ATOM 174 CA ALA A 18 11.166 23.891 18.802 1.00 0.00 C > ATOM 175 C ALA A 18 10.616 25.173 19.414 1.00 0.00 C > ATOM 176 O ALA A 18 11.373 26.018 19.892 1.00 0.00 O > ATOM 177 CB ALA A 18 11.628 24.142 17.374 1.00 0.00 C > ATOM 178 H ALA A 18 9.832 22.443 17.962 1.00 0.00 H > ATOM 179 HA ALA A 18 12.021 23.575 19.400 1.00 0.00 H > ATOM 180 1HB ALA A 18 12.369 24.942 17.367 1.00 0.00 H > ATOM 181 2HB ALA A 18 12.072 23.233 16.970 1.00 0.00 H > ATOM 182 3HB ALA A 18 10.776 24.433 16.762 1.00 0.00 H > ATOM 183 N ALA A 19 9.295 25.312 19.397 1.00 0.00 N > ATOM 184 CA ALA A 19 8.643 26.503 19.927 1.00 0.00 C > ATOM 185 C ALA A 19 8.893 26.649 21.422 1.00 0.00 C > ATOM 186 O ALA A 19 8.837 27.752 21.966 1.00 0.00 O > ATOM 187 CB ALA A 19 7.148 26.460 19.642 1.00 0.00 C > ATOM 188 H ALA A 19 8.727 24.573 19.006 1.00 0.00 H > ATOM 189 HA ALA A 19 9.071 27.374 19.430 1.00 0.00 H > ATOM 190 1HB ALA A 19 6.675 27.356 20.044 1.00 0.00 H > ATOM 191 2HB ALA A 19 6.984 26.415 18.566 1.00 0.00 H > ATOM 192 3HB ALA A 19 6.714 25.579 20.112 1.00 0.00 H > ATOM 193 N ALA A 20 9.169 25.530 22.083 1.00 0.00 N > ATOM 194 CA ALA A 20 9.405 25.528 23.521 1.00 0.00 C > ATOM 195 C ALA A 20 10.637 26.350 23.878 1.00 0.00 C > ATOM 196 O ALA A 20 10.756 26.854 24.995 1.00 0.00 O > ATOM 197 CB ALA A 20 9.555 24.102 24.031 1.00 0.00 C > ATOM 198 H ALA A 20 9.216 24.658 21.575 1.00 0.00 H > ATOM 199 HA ALA A 20 8.545 25.987 24.007 1.00 0.00 H > ATOM 200 1HB ALA A 20 9.732 24.117 25.107 1.00 0.00 H > ATOM 201 2HB ALA A 20 8.644 23.542 23.821 1.00 0.00 H > ATOM 202 3HB ALA A 20 10.397 23.624 23.533 1.00 0.00 H > ATOM 203 N ALA A 21 11.551 26.481 22.923 1.00 0.00 N > ATOM 204 CA ALA A 21 12.786 27.225 23.142 1.00 0.00 C > ATOM 205 C ALA A 21 12.501 28.694 23.427 1.00 0.00 C > ATOM 206 O ALA A 21 13.293 29.375 24.079 1.00 0.00 O > ATOM 207 CB ALA A 21 13.707 27.089 21.939 1.00 0.00 C > ATOM 208 H ALA A 21 11.387 26.055 22.023 1.00 0.00 H > ATOM 209 HA ALA A 21 13.284 26.806 24.017 1.00 0.00 H > ATOM 210 1HB ALA A 21 14.625 27.650 22.117 1.00 0.00 H > ATOM 211 2HB ALA A 21 13.949 26.037 21.783 1.00 0.00 H > ATOM 212 3HB ALA A 21 13.209 27.481 21.053 1.00 0.00 H > ATOM 213 N ALA A 22 11.366 29.178 22.934 1.00 0.00 N > ATOM 214 CA ALA A 22 10.988 30.575 23.109 1.00 0.00 C > ATOM 215 C ALA A 22 10.651 30.876 24.564 1.00 0.00 C > ATOM 216 O ALA A 22 10.657 32.032 24.986 1.00 0.00 O > ATOM 217 CB ALA A 22 9.810 30.922 22.211 1.00 0.00 C > ATOM 218 H ALA A 22 10.749 28.562 22.424 1.00 0.00 H > ATOM 219 HA ALA A 22 11.840 31.194 22.829 1.00 0.00 H > ATOM 220 1HB ALA A 22 9.539 31.968 22.354 1.00 0.00 H > ATOM 221 2HB ALA A 22 10.085 30.757 21.169 1.00 0.00 H > ATOM 222 3HB ALA A 22 8.960 30.290 22.466 1.00 0.00 H > ATOM 223 N ALA A 23 10.358 29.828 25.327 1.00 0.00 N > ATOM 224 CA ALA A 23 10.013 29.979 26.736 1.00 0.00 C > ATOM 225 C ALA A 23 11.246 29.859 27.621 1.00 0.00 C > ATOM 226 O ALA A 23 11.156 29.961 28.845 1.00 0.00 O > ATOM 227 CB ALA A 23 8.970 28.947 27.139 1.00 0.00 C > ATOM 228 H ALA A 23 10.376 28.904 24.921 1.00 0.00 H > ATOM 229 HA ALA A 23 9.596 30.976 26.877 1.00 0.00 H > ATOM 230 1HB ALA A 23 8.723 29.072 28.193 1.00 0.00 H > ATOM 231 2HB ALA A 23 8.072 29.083 26.536 1.00 0.00 H > ATOM 232 3HB ALA A 23 9.368 27.946 26.976 1.00 0.00 H > ATOM 233 N ALA A 24 12.399 29.643 26.996 1.00 0.00 N > ATOM 234 CA ALA A 24 13.648 29.475 27.729 1.00 0.00 C > ATOM 235 C ALA A 24 14.519 30.720 27.627 1.00 0.00 C > ATOM 236 O ALA A 24 14.469 31.444 26.632 1.00 0.00 O > ATOM 237 OXT ALA A 24 15.265 31.006 28.522 1.00 0.00 O > ATOM 238 CB ALA A 24 14.404 28.258 27.215 1.00 0.00 C > ATOM 239 H ALA A 24 12.410 29.594 25.987 1.00 0.00 H > ATOM 240 HA ALA A 24 13.406 29.322 28.781 1.00 0.00 H > ATOM 241 1HB ALA A 24 15.334 28.145 27.772 1.00 0.00 H > ATOM 242 2HB ALA A 24 13.791 27.366 27.348 1.00 0.00 H > ATOM 243 3HB ALA A 24 14.628 28.389 26.158 1.00 0.00 H 526,550c526,550 < pose -55.2695 17.1059 34.2275 0.02503 -0.90825 0 -13.4249 0 0 0 0 -7.45782 0.37046 0 -2.84076 0 18.5698 -9.60251 < ALA:NtermProteinFull_1 -1.35186 0.32413 1.09129 0.00105 0.45541 0 0 0 0 0 0 0 0.12748 0 0 0 0.77374 1.42125 < ALA_2 -1.51069 0.49323 0.99002 0.00098 0.3799 0 0 0 0 0 0 -0.33019 0.02223 0 -0.19561 0 0.77374 0.62363 < ALA_3 -2.03358 0.66904 1.37095 0.00101 0.16799 0 0 0 0 0 0 -0.31808 0.04063 0 -0.1641 0 0.77374 0.50762 < ALA_4 -2.51593 0.82861 1.5381 0.00102 -0.0666 0 0 0 0 0 0 -0.35005 0.01296 0 -0.13521 0 0.77374 0.08664 < ALA_5 -2.51532 0.79583 1.52522 0.00103 -0.15492 0 0 0 0 0 0 -0.34926 0.00898 0 -0.13201 0 0.77374 -0.0467 < ALA_6 -2.50211 0.80344 1.51098 0.00103 -0.1387 0 0 0 0 0 0 -0.34845 0.00879 0 -0.13241 0 0.77374 -0.02368 < ALA_7 -2.49875 0.80533 1.50579 0.00103 -0.13526 0 0 0 0 0 0 -0.3483 0.00875 0 -0.13266 0 0.77374 -0.02032 < ALA_8 -2.49973 0.80614 1.5059 0.00103 -0.13545 0 0 0 0 0 0 -0.34817 0.00921 0 -0.13306 0 0.77374 -0.02039 < ALA_9 -2.49901 0.80495 1.5053 0.00103 -0.13511 0 0 0 0 0 0 -0.3481 0.00873 0 -0.13308 0 0.77374 -0.02156 < ALA_10 -2.49903 0.80502 1.50541 0.00103 -0.13497 0 0 0 0 0 0 -0.34824 0.009 0 -0.13301 0 0.77374 -0.02107 < ALA_11 -2.50005 0.8055 1.50612 0.00103 -0.13588 0 0 0 0 0 0 -0.3482 0.00911 0 -0.13304 0 0.77374 -0.02166 < ALA_12 -2.49935 0.80503 1.50561 0.00103 -0.13512 0 0 0 0 0 0 -0.34815 0.0089 0 -0.13307 0 0.77374 -0.02139 < ALA_13 -2.49932 0.80514 1.50565 0.00103 -0.13521 0 0 0 0 0 0 -0.34821 0.00904 0 -0.13303 0 0.77374 -0.02118 < ALA_14 -2.49971 0.80527 1.50589 0.00103 -0.13554 0 0 0 0 0 0 -0.34818 0.009 0 -0.13305 0 0.77374 -0.02156 < ALA_15 -2.49957 0.80517 1.50577 0.00103 -0.13529 0 0 0 0 0 0 -0.34818 0.00895 0 -0.13306 0 0.77374 -0.02144 < ALA_16 -2.49907 0.80497 1.50541 0.00103 -0.1353 0 0 0 0 0 0 -0.34817 0.00899 0 -0.13311 0 0.77374 -0.02151 < ALA_17 -2.49854 0.80627 1.50527 0.00103 -0.13507 0 0 0 0 0 0 -0.34828 0.00898 0 -0.13291 0 0.77374 -0.0195 < ALA_18 -2.50168 0.80545 1.50795 0.00103 -0.13582 0 0 0 0 0 0 -0.3481 0.00928 0 -0.13287 0 0.77374 -0.021 < ALA_19 -2.53295 0.80142 1.52821 0.00103 -0.14725 0 0 0 0 0 0 -0.34825 0.00727 0 -0.13251 0 0.77374 -0.04928 < ALA_20 -2.66644 0.76978 1.59924 0.00102 -0.14286 0 0 0 0 0 0 -0.34578 0.00601 0 -0.13759 0 0.77374 -0.14288 < ALA_21 -2.66407 0.75251 1.59129 0.00102 0.02451 0 0 0 0 0 0 -0.34849 0.01135 0 -0.14203 0 0.77374 -0.00017 < ALA_22 -1.89558 0.54683 1.20162 0.00107 -0.00793 0 0 0 0 0 0 -0.36051 0.00046 0 -0.0682 0 0.77374 0.19151 < ALA_23 -1.52109 0.42253 1.0096 0.0014 0.07784 0 0 0 0 0 0 -0.18049 0.01636 0 -0.00516 0 0.77374 0.59474 < ALA:CtermProteinFull_24 -1.5661 0.23434 1.20094 0.00103 0.2684 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.91234 --- > pose -55.2692 17.1007 34.2276 0.02503 -0.90724 0 -13.4191 0 0 0 0 -7.45704 0.36789 0 -2.84111 0 18.5698 -9.60265 > ALA:NtermProteinFull_1 -1.35258 0.32422 1.09231 0.00105 0.45581 0 0 0 0 0 0 0 0.12465 0 0 0 0.77374 1.41921 > ALA_2 -1.51082 0.49327 0.99033 0.00098 0.38005 0 0 0 0 0 0 -0.32952 0.02274 0 -0.19663 0 0.77374 0.62414 > ALA_3 -2.03397 0.66876 1.3713 0.00101 0.16786 0 0 0 0 0 0 -0.31826 0.03993 0 -0.16385 0 0.77374 0.50652 > ALA_4 -2.51688 0.83016 1.53906 0.00102 -0.06639 0 0 0 0 0 0 -0.34974 0.01314 0 -0.13585 0 0.77374 0.08826 > ALA_5 -2.51537 0.79562 1.52537 0.00103 -0.15505 0 0 0 0 0 0 -0.34905 0.00915 0 -0.13203 0 0.77374 -0.04658 > ALA_6 -2.50274 0.80444 1.51141 0.00103 -0.13889 0 0 0 0 0 0 -0.34844 0.0088 0 -0.13245 0 0.77374 -0.02311 > ALA_7 -2.49888 0.80483 1.50594 0.00103 -0.13556 0 0 0 0 0 0 -0.34833 0.00882 0 -0.1327 0 0.77374 -0.02112 > ALA_8 -2.499 0.80536 1.50536 0.00103 -0.13516 0 0 0 0 0 0 -0.34829 0.0089 0 -0.13303 0 0.77374 -0.02109 > ALA_9 -2.4992 0.80463 1.50544 0.00103 -0.13526 0 0 0 0 0 0 -0.3482 0.00903 0 -0.13296 0 0.77374 -0.02176 > ALA_10 -2.4994 0.80534 1.50557 0.00103 -0.13524 0 0 0 0 0 0 -0.34824 0.00892 0 -0.13296 0 0.77374 -0.02123 > ALA_11 -2.49925 0.80506 1.50558 0.00103 -0.13526 0 0 0 0 0 0 -0.34825 0.00902 0 -0.13293 0 0.77374 -0.02125 > ALA_12 -2.49955 0.80531 1.50576 0.00103 -0.13542 0 0 0 0 0 0 -0.34822 0.00902 0 -0.13297 0 0.77374 -0.0213 > ALA_13 -2.4992 0.80495 1.50553 0.00103 -0.13516 0 0 0 0 0 0 -0.34819 0.00898 0 -0.13304 0 0.77374 -0.02136 > ALA_14 -2.49929 0.80498 1.50558 0.00103 -0.1353 0 0 0 0 0 0 -0.34825 0.00905 0 -0.13301 0 0.77374 -0.02147 > ALA_15 -2.49931 0.80493 1.50557 0.00103 -0.13534 0 0 0 0 0 0 -0.34826 0.00893 0 -0.13294 0 0.77374 -0.02165 > ALA_16 -2.4989 0.80477 1.5053 0.00103 -0.13517 0 0 0 0 0 0 -0.34822 0.00908 0 -0.133 0 0.77374 -0.02137 > ALA_17 -2.49835 0.8059 1.50516 0.00103 -0.13505 0 0 0 0 0 0 -0.34832 0.00906 0 -0.13289 0 0.77374 -0.01971 > ALA_18 -2.50184 0.80573 1.50802 0.00103 -0.13573 0 0 0 0 0 0 -0.34823 0.0091 0 -0.13279 0 0.77374 -0.02096 > ALA_19 -2.53272 0.7996 1.52798 0.00103 -0.14697 0 0 0 0 0 0 -0.34808 0.00729 0 -0.13259 0 0.77374 -0.05072 > ALA_20 -2.66695 0.76953 1.59948 0.00102 -0.14284 0 0 0 0 0 0 -0.34595 0.00614 0 -0.13781 0 0.77374 -0.14363 > ALA_21 -2.66313 0.75181 1.59031 0.00102 0.02357 0 0 0 0 0 0 -0.34852 0.01144 0 -0.14228 0 0.77374 -0.00205 > ALA_22 -1.89487 0.54493 1.20082 0.00107 -0.00789 0 0 0 0 0 0 -0.36043 0.00046 0 -0.06791 0 0.77374 0.18993 > ALA_23 -1.52184 0.42319 1.01036 0.0014 0.07873 0 0 0 0 0 0 -0.18007 0.01624 0 -0.00449 0 0.77374 0.59726 > ALA:CtermProteinFull_24 -1.56516 0.23333 1.20009 0.00103 0.26843 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.91146 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0013.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0013.pdb 13c13 < ATOM 4 O ALA A 1 2.446 1.927 1.033 1.00 0.00 O --- > ATOM 4 O ALA A 1 2.447 1.926 1.033 1.00 0.00 O 22,23c22,23 < ATOM 13 N ALA A 2 1.985 2.059 -1.165 1.00 0.00 N < ATOM 14 CA ALA A 2 2.535 3.401 -1.315 1.00 0.00 C --- > ATOM 13 N ALA A 2 1.984 2.059 -1.165 1.00 0.00 N > ATOM 14 CA ALA A 2 2.534 3.401 -1.314 1.00 0.00 C 25,27c25,27 < ATOM 16 O ALA A 2 2.367 5.302 0.139 1.00 0.00 O < ATOM 17 CB ALA A 2 2.512 3.823 -2.776 1.00 0.00 C < ATOM 18 H ALA A 2 1.575 1.603 -1.968 1.00 0.00 H --- > ATOM 16 O ALA A 2 2.367 5.302 0.140 1.00 0.00 O > ATOM 17 CB ALA A 2 2.511 3.823 -2.776 1.00 0.00 C > ATOM 18 H ALA A 2 1.574 1.603 -1.967 1.00 0.00 H 29,60c29,60 < ATOM 20 1HB ALA A 2 2.926 4.827 -2.872 1.00 0.00 H < ATOM 21 2HB ALA A 2 3.109 3.127 -3.365 1.00 0.00 H < ATOM 22 3HB ALA A 2 1.486 3.817 -3.140 1.00 0.00 H < ATOM 23 N ALA A 3 0.454 4.254 -0.411 1.00 0.00 N < ATOM 24 CA ALA A 3 -0.389 5.130 0.393 1.00 0.00 C < ATOM 25 C ALA A 3 -0.061 5.003 1.875 1.00 0.00 C < ATOM 26 O ALA A 3 -0.049 5.994 2.605 1.00 0.00 O < ATOM 27 CB ALA A 3 -1.859 4.822 0.148 1.00 0.00 C < ATOM 28 H ALA A 3 0.024 3.511 -0.944 1.00 0.00 H < ATOM 29 HA ALA A 3 -0.190 6.159 0.094 1.00 0.00 H < ATOM 30 1HB ALA A 3 -2.476 5.485 0.756 1.00 0.00 H < ATOM 31 2HB ALA A 3 -2.092 4.974 -0.906 1.00 0.00 H < ATOM 32 3HB ALA A 3 -2.063 3.787 0.419 1.00 0.00 H < ATOM 33 N ALA A 4 0.206 3.777 2.313 1.00 0.00 N < ATOM 34 CA ALA A 4 0.588 3.525 3.698 1.00 0.00 C < ATOM 35 C ALA A 4 1.929 4.169 4.025 1.00 0.00 C < ATOM 36 O ALA A 4 2.113 4.726 5.108 1.00 0.00 O < ATOM 37 CB ALA A 4 0.639 2.029 3.969 1.00 0.00 C < ATOM 38 H ALA A 4 0.142 3.000 1.671 1.00 0.00 H < ATOM 39 HA ALA A 4 -0.166 3.975 4.344 1.00 0.00 H < ATOM 40 1HB ALA A 4 0.925 1.857 5.006 1.00 0.00 H < ATOM 41 2HB ALA A 4 -0.343 1.592 3.786 1.00 0.00 H < ATOM 42 3HB ALA A 4 1.370 1.565 3.309 1.00 0.00 H < ATOM 43 N ALA A 5 2.863 4.090 3.084 1.00 0.00 N < ATOM 44 CA ALA A 5 4.165 4.728 3.241 1.00 0.00 C < ATOM 45 C ALA A 5 4.027 6.241 3.343 1.00 0.00 C < ATOM 46 O ALA A 5 4.711 6.884 4.140 1.00 0.00 O < ATOM 47 CB ALA A 5 5.079 4.356 2.083 1.00 0.00 C < ATOM 48 H ALA A 5 2.666 3.574 2.238 1.00 0.00 H < ATOM 49 HA ALA A 5 4.608 4.369 4.170 1.00 0.00 H < ATOM 50 1HB ALA A 5 6.047 4.840 2.214 1.00 0.00 H < ATOM 51 2HB ALA A 5 5.215 3.275 2.058 1.00 0.00 H --- > ATOM 20 1HB ALA A 2 2.924 4.827 -2.872 1.00 0.00 H > ATOM 21 2HB ALA A 2 3.108 3.127 -3.366 1.00 0.00 H > ATOM 22 3HB ALA A 2 1.484 3.818 -3.140 1.00 0.00 H > ATOM 23 N ALA A 3 0.454 4.254 -0.410 1.00 0.00 N > ATOM 24 CA ALA A 3 -0.389 5.130 0.394 1.00 0.00 C > ATOM 25 C ALA A 3 -0.060 5.003 1.876 1.00 0.00 C > ATOM 26 O ALA A 3 -0.048 5.993 2.607 1.00 0.00 O > ATOM 27 CB ALA A 3 -1.859 4.822 0.151 1.00 0.00 C > ATOM 28 H ALA A 3 0.024 3.511 -0.943 1.00 0.00 H > ATOM 29 HA ALA A 3 -0.190 6.159 0.095 1.00 0.00 H > ATOM 30 1HB ALA A 3 -2.475 5.484 0.758 1.00 0.00 H > ATOM 31 2HB ALA A 3 -2.093 4.974 -0.903 1.00 0.00 H > ATOM 32 3HB ALA A 3 -2.063 3.787 0.422 1.00 0.00 H > ATOM 33 N ALA A 4 0.207 3.777 2.315 1.00 0.00 N > ATOM 34 CA ALA A 4 0.589 3.524 3.699 1.00 0.00 C > ATOM 35 C ALA A 4 1.930 4.168 4.026 1.00 0.00 C > ATOM 36 O ALA A 4 2.115 4.725 5.108 1.00 0.00 O > ATOM 37 CB ALA A 4 0.640 2.028 3.970 1.00 0.00 C > ATOM 38 H ALA A 4 0.143 3.000 1.672 1.00 0.00 H > ATOM 39 HA ALA A 4 -0.164 3.975 4.346 1.00 0.00 H > ATOM 40 1HB ALA A 4 0.927 1.856 5.007 1.00 0.00 H > ATOM 41 2HB ALA A 4 -0.341 1.591 3.787 1.00 0.00 H > ATOM 42 3HB ALA A 4 1.372 1.564 3.310 1.00 0.00 H > ATOM 43 N ALA A 5 2.864 4.089 3.084 1.00 0.00 N > ATOM 44 CA ALA A 5 4.166 4.727 3.240 1.00 0.00 C > ATOM 45 C ALA A 5 4.029 6.240 3.343 1.00 0.00 C > ATOM 46 O ALA A 5 4.712 6.883 4.140 1.00 0.00 O > ATOM 47 CB ALA A 5 5.080 4.356 2.082 1.00 0.00 C > ATOM 48 H ALA A 5 2.667 3.573 2.238 1.00 0.00 H > ATOM 49 HA ALA A 5 4.610 4.368 4.169 1.00 0.00 H > ATOM 50 1HB ALA A 5 6.048 4.840 2.213 1.00 0.00 H > ATOM 51 2HB ALA A 5 5.216 3.274 2.057 1.00 0.00 H 62,252c62,252 < ATOM 53 N ALA A 6 3.140 6.806 2.531 1.00 0.00 N < ATOM 54 CA ALA A 6 2.864 8.237 2.574 1.00 0.00 C < ATOM 55 C ALA A 6 2.276 8.644 3.919 1.00 0.00 C < ATOM 56 O ALA A 6 2.628 9.686 4.472 1.00 0.00 O < ATOM 57 CB ALA A 6 1.922 8.629 1.445 1.00 0.00 C < ATOM 58 H ALA A 6 2.644 6.229 1.867 1.00 0.00 H < ATOM 59 HA ALA A 6 3.807 8.768 2.448 1.00 0.00 H < ATOM 60 1HB ALA A 6 1.725 9.700 1.491 1.00 0.00 H < ATOM 61 2HB ALA A 6 2.381 8.385 0.487 1.00 0.00 H < ATOM 62 3HB ALA A 6 0.985 8.084 1.547 1.00 0.00 H < ATOM 63 N ALA A 7 1.377 7.816 4.441 1.00 0.00 N < ATOM 64 CA ALA A 7 0.786 8.055 5.753 1.00 0.00 C < ATOM 65 C ALA A 7 1.844 8.019 6.848 1.00 0.00 C < ATOM 66 O ALA A 7 1.821 8.832 7.773 1.00 0.00 O < ATOM 67 CB ALA A 7 -0.304 7.032 6.036 1.00 0.00 C < ATOM 68 H ALA A 7 1.097 7.000 3.917 1.00 0.00 H < ATOM 69 HA ALA A 7 0.343 9.051 5.748 1.00 0.00 H < ATOM 70 1HB ALA A 7 -0.736 7.223 7.019 1.00 0.00 H < ATOM 71 2HB ALA A 7 -1.082 7.109 5.277 1.00 0.00 H < ATOM 72 3HB ALA A 7 0.123 6.031 6.017 1.00 0.00 H < ATOM 73 N ALA A 8 2.770 7.073 6.739 1.00 0.00 N < ATOM 74 CA ALA A 8 3.874 6.969 7.686 1.00 0.00 C < ATOM 75 C ALA A 8 4.761 8.206 7.636 1.00 0.00 C < ATOM 76 O ALA A 8 5.207 8.704 8.670 1.00 0.00 O < ATOM 77 CB ALA A 8 4.695 5.718 7.407 1.00 0.00 C < ATOM 78 H ALA A 8 2.708 6.409 5.981 1.00 0.00 H < ATOM 79 HA ALA A 8 3.454 6.899 8.689 1.00 0.00 H < ATOM 80 1HB ALA A 8 5.515 5.655 8.122 1.00 0.00 H < ATOM 81 2HB ALA A 8 4.060 4.837 7.504 1.00 0.00 H < ATOM 82 3HB ALA A 8 5.097 5.766 6.396 1.00 0.00 H < ATOM 83 N ALA A 9 5.013 8.699 6.428 1.00 0.00 N < ATOM 84 CA ALA A 9 5.795 9.916 6.245 1.00 0.00 C < ATOM 85 C ALA A 9 5.102 11.116 6.876 1.00 0.00 C < ATOM 86 O ALA A 9 5.746 11.962 7.496 1.00 0.00 O < ATOM 87 CB ALA A 9 6.045 10.167 4.765 1.00 0.00 C < ATOM 88 H ALA A 9 4.654 8.218 5.616 1.00 0.00 H < ATOM 89 HA ALA A 9 6.753 9.781 6.747 1.00 0.00 H < ATOM 90 1HB ALA A 9 6.630 11.079 4.644 1.00 0.00 H < ATOM 91 2HB ALA A 9 6.593 9.326 4.341 1.00 0.00 H < ATOM 92 3HB ALA A 9 5.093 10.276 4.249 1.00 0.00 H < ATOM 93 N ALA A 10 3.785 11.185 6.714 1.00 0.00 N < ATOM 94 CA ALA A 10 2.993 12.248 7.320 1.00 0.00 C < ATOM 95 C ALA A 10 3.064 12.190 8.841 1.00 0.00 C < ATOM 96 O ALA A 10 3.165 13.220 9.507 1.00 0.00 O < ATOM 97 CB ALA A 10 1.546 12.163 6.855 1.00 0.00 C < ATOM 98 H ALA A 10 3.320 10.482 6.156 1.00 0.00 H < ATOM 99 HA ALA A 10 3.409 13.204 7.003 1.00 0.00 H < ATOM 100 1HB ALA A 10 0.968 12.963 7.316 1.00 0.00 H < ATOM 101 2HB ALA A 10 1.506 12.265 5.771 1.00 0.00 H < ATOM 102 3HB ALA A 10 1.128 11.200 7.144 1.00 0.00 H < ATOM 103 N ALA A 11 3.011 10.979 9.384 1.00 0.00 N < ATOM 104 CA ALA A 11 3.134 10.779 10.823 1.00 0.00 C < ATOM 105 C ALA A 11 4.498 11.231 11.328 1.00 0.00 C < ATOM 106 O ALA A 11 4.605 11.843 12.391 1.00 0.00 O < ATOM 107 CB ALA A 11 2.896 9.318 11.177 1.00 0.00 C < ATOM 108 H ALA A 11 2.883 10.176 8.785 1.00 0.00 H < ATOM 109 HA ALA A 11 2.376 11.389 11.316 1.00 0.00 H < ATOM 110 1HB ALA A 11 2.991 9.184 12.255 1.00 0.00 H < ATOM 111 2HB ALA A 11 1.895 9.025 10.862 1.00 0.00 H < ATOM 112 3HB ALA A 11 3.632 8.697 10.669 1.00 0.00 H < ATOM 113 N ALA A 12 5.538 10.926 10.560 1.00 0.00 N < ATOM 114 CA ALA A 12 6.890 11.355 10.896 1.00 0.00 C < ATOM 115 C ALA A 12 7.003 12.874 10.893 1.00 0.00 C < ATOM 116 O ALA A 12 7.651 13.460 11.761 1.00 0.00 O < ATOM 117 CB ALA A 12 7.895 10.749 9.927 1.00 0.00 C < ATOM 118 H ALA A 12 5.388 10.383 9.722 1.00 0.00 H < ATOM 119 HA ALA A 12 7.116 11.005 11.903 1.00 0.00 H < ATOM 120 1HB ALA A 12 8.900 11.078 10.191 1.00 0.00 H < ATOM 121 2HB ALA A 12 7.843 9.661 9.983 1.00 0.00 H < ATOM 122 3HB ALA A 12 7.662 11.071 8.913 1.00 0.00 H < ATOM 123 N ALA A 13 6.368 13.508 9.913 1.00 0.00 N < ATOM 124 CA ALA A 13 6.343 14.963 9.832 1.00 0.00 C < ATOM 125 C ALA A 13 5.633 15.570 11.035 1.00 0.00 C < ATOM 126 O ALA A 13 6.071 16.584 11.580 1.00 0.00 O < ATOM 127 CB ALA A 13 5.672 15.410 8.541 1.00 0.00 C < ATOM 128 H ALA A 13 5.890 12.967 9.206 1.00 0.00 H < ATOM 129 HA ALA A 13 7.373 15.320 9.836 1.00 0.00 H < ATOM 130 1HB ALA A 13 5.661 16.499 8.495 1.00 0.00 H < ATOM 131 2HB ALA A 13 6.225 15.016 7.688 1.00 0.00 H < ATOM 132 3HB ALA A 13 4.650 15.036 8.515 1.00 0.00 H < ATOM 133 N ALA A 14 4.536 14.944 11.446 1.00 0.00 N < ATOM 134 CA ALA A 14 3.799 15.384 12.625 1.00 0.00 C < ATOM 135 C ALA A 14 4.651 15.269 13.882 1.00 0.00 C < ATOM 136 O ALA A 14 4.626 16.148 14.743 1.00 0.00 O < ATOM 137 CB ALA A 14 2.516 14.580 12.779 1.00 0.00 C < ATOM 138 H ALA A 14 4.204 14.143 10.929 1.00 0.00 H < ATOM 139 HA ALA A 14 3.542 16.435 12.491 1.00 0.00 H < ATOM 140 1HB ALA A 14 1.977 14.920 13.663 1.00 0.00 H < ATOM 141 2HB ALA A 14 1.891 14.719 11.897 1.00 0.00 H < ATOM 142 3HB ALA A 14 2.760 13.524 12.887 1.00 0.00 H < ATOM 143 N ALA A 15 5.403 14.178 13.983 1.00 0.00 N < ATOM 144 CA ALA A 15 6.312 13.975 15.105 1.00 0.00 C < ATOM 145 C ALA A 15 7.398 15.043 15.135 1.00 0.00 C < ATOM 146 O ALA A 15 7.758 15.545 16.199 1.00 0.00 O < ATOM 147 CB ALA A 15 6.935 12.589 15.037 1.00 0.00 C < ATOM 148 H ALA A 15 5.345 13.472 13.263 1.00 0.00 H < ATOM 149 HA ALA A 15 5.736 14.059 16.026 1.00 0.00 H < ATOM 150 1HB ALA A 15 7.611 12.452 15.882 1.00 0.00 H < ATOM 151 2HB ALA A 15 6.149 11.834 15.076 1.00 0.00 H < ATOM 152 3HB ALA A 15 7.492 12.485 14.107 1.00 0.00 H < ATOM 153 N ALA A 16 7.916 15.386 13.960 1.00 0.00 N < ATOM 154 CA ALA A 16 8.917 16.440 13.843 1.00 0.00 C < ATOM 155 C ALA A 16 8.354 17.785 14.281 1.00 0.00 C < ATOM 156 O ALA A 16 9.031 18.564 14.952 1.00 0.00 O < ATOM 157 CB ALA A 16 9.433 16.522 12.414 1.00 0.00 C < ATOM 158 H ALA A 16 7.608 14.904 13.128 1.00 0.00 H < ATOM 159 HA ALA A 16 9.747 16.193 14.505 1.00 0.00 H < ATOM 160 1HB ALA A 16 10.180 17.314 12.342 1.00 0.00 H < ATOM 161 2HB ALA A 16 9.886 15.571 12.135 1.00 0.00 H < ATOM 162 3HB ALA A 16 8.607 16.742 11.740 1.00 0.00 H < ATOM 163 N ALA A 17 7.110 18.054 13.898 1.00 0.00 N < ATOM 164 CA ALA A 17 6.431 19.279 14.303 1.00 0.00 C < ATOM 165 C ALA A 17 6.255 19.336 15.815 1.00 0.00 C < ATOM 166 O ALA A 17 6.430 20.388 16.430 1.00 0.00 O < ATOM 167 CB ALA A 17 5.081 19.391 13.609 1.00 0.00 C < ATOM 168 H ALA A 17 6.623 17.392 13.310 1.00 0.00 H < ATOM 169 HA ALA A 17 7.052 20.124 14.007 1.00 0.00 H < ATOM 170 1HB ALA A 17 4.587 20.310 13.921 1.00 0.00 H < ATOM 171 2HB ALA A 17 5.228 19.407 12.529 1.00 0.00 H < ATOM 172 3HB ALA A 17 4.462 18.537 13.877 1.00 0.00 H < ATOM 173 N ALA A 18 5.907 18.200 16.409 1.00 0.00 N < ATOM 174 CA ALA A 18 5.769 18.103 17.857 1.00 0.00 C < ATOM 175 C ALA A 18 7.096 18.368 18.556 1.00 0.00 C < ATOM 176 O ALA A 18 7.142 19.043 19.585 1.00 0.00 O < ATOM 177 CB ALA A 18 5.229 16.735 18.247 1.00 0.00 C < ATOM 178 H ALA A 18 5.735 17.381 15.842 1.00 0.00 H < ATOM 179 HA ALA A 18 5.062 18.867 18.181 1.00 0.00 H < ATOM 180 1HB ALA A 18 5.131 16.678 19.332 1.00 0.00 H < ATOM 181 2HB ALA A 18 4.253 16.583 17.787 1.00 0.00 H < ATOM 182 3HB ALA A 18 5.916 15.962 17.905 1.00 0.00 H < ATOM 183 N ALA A 19 8.173 17.833 17.992 1.00 0.00 N < ATOM 184 CA ALA A 19 9.511 18.063 18.525 1.00 0.00 C < ATOM 185 C ALA A 19 9.885 19.538 18.457 1.00 0.00 C < ATOM 186 O ALA A 19 10.483 20.080 19.387 1.00 0.00 O < ATOM 187 CB ALA A 19 10.532 17.223 17.772 1.00 0.00 C < ATOM 188 H ALA A 19 8.063 17.253 17.173 1.00 0.00 H < ATOM 189 HA ALA A 19 9.513 17.766 19.574 1.00 0.00 H < ATOM 190 1HB ALA A 19 11.526 17.405 18.182 1.00 0.00 H < ATOM 191 2HB ALA A 19 10.284 16.167 17.879 1.00 0.00 H < ATOM 192 3HB ALA A 19 10.520 17.494 16.718 1.00 0.00 H < ATOM 193 N ALA A 20 9.530 20.183 17.351 1.00 0.00 N < ATOM 194 CA ALA A 20 9.771 21.611 17.187 1.00 0.00 C < ATOM 195 C ALA A 20 9.000 22.423 18.219 1.00 0.00 C < ATOM 196 O ALA A 20 9.515 23.396 18.769 1.00 0.00 O < ATOM 197 CB ALA A 20 9.398 22.053 15.779 1.00 0.00 C < ATOM 198 H ALA A 20 9.080 19.671 16.606 1.00 0.00 H < ATOM 199 HA ALA A 20 10.834 21.795 17.344 1.00 0.00 H < ATOM 200 1HB ALA A 20 9.584 23.122 15.672 1.00 0.00 H < ATOM 201 2HB ALA A 20 9.999 21.505 15.054 1.00 0.00 H < ATOM 202 3HB ALA A 20 8.343 21.849 15.602 1.00 0.00 H < ATOM 203 N ALA A 21 7.761 22.018 18.477 1.00 0.00 N < ATOM 204 CA ALA A 21 6.936 22.671 19.487 1.00 0.00 C < ATOM 205 C ALA A 21 7.540 22.514 20.877 1.00 0.00 C < ATOM 206 O ALA A 21 7.511 23.442 21.685 1.00 0.00 O < ATOM 207 CB ALA A 21 5.522 22.110 19.459 1.00 0.00 C < ATOM 208 H ALA A 21 7.381 21.238 17.960 1.00 0.00 H < ATOM 209 HA ALA A 21 6.898 23.736 19.257 1.00 0.00 H < ATOM 210 1HB ALA A 21 4.918 22.607 20.219 1.00 0.00 H < ATOM 211 2HB ALA A 21 5.082 22.281 18.477 1.00 0.00 H < ATOM 212 3HB ALA A 21 5.551 21.041 19.662 1.00 0.00 H < ATOM 213 N ALA A 22 8.088 21.335 21.149 1.00 0.00 N < ATOM 214 CA ALA A 22 8.762 21.077 22.416 1.00 0.00 C < ATOM 215 C ALA A 22 10.001 21.949 22.568 1.00 0.00 C < ATOM 216 O ALA A 22 10.281 22.462 23.651 1.00 0.00 O < ATOM 217 CB ALA A 22 9.133 19.605 22.529 1.00 0.00 C < ATOM 218 H ALA A 22 8.037 20.598 20.460 1.00 0.00 H < ATOM 219 HA ALA A 22 8.074 21.330 23.223 1.00 0.00 H < ATOM 220 1HB ALA A 22 9.635 19.429 23.480 1.00 0.00 H < ATOM 221 2HB ALA A 22 8.230 18.997 22.476 1.00 0.00 H < ATOM 222 3HB ALA A 22 9.800 19.335 21.711 1.00 0.00 H < ATOM 223 N ALA A 23 10.742 22.112 21.477 1.00 0.00 N < ATOM 224 CA ALA A 23 11.935 22.950 21.479 1.00 0.00 C < ATOM 225 C ALA A 23 11.580 24.414 21.706 1.00 0.00 C < ATOM 226 O ALA A 23 12.234 25.107 22.484 1.00 0.00 O < ATOM 227 CB ALA A 23 12.699 22.787 20.173 1.00 0.00 C < ATOM 228 H ALA A 23 10.470 21.644 20.624 1.00 0.00 H < ATOM 229 HA ALA A 23 12.572 22.629 22.303 1.00 0.00 H < ATOM 230 1HB ALA A 23 13.587 23.419 20.189 1.00 0.00 H < ATOM 231 2HB ALA A 23 12.996 21.745 20.053 1.00 0.00 H < ATOM 232 3HB ALA A 23 12.061 23.080 19.340 1.00 0.00 H < ATOM 233 N ALA A 24 10.541 24.878 21.021 1.00 0.00 N < ATOM 234 CA ALA A 24 10.095 26.260 21.149 1.00 0.00 C < ATOM 235 C ALA A 24 8.738 26.465 20.487 1.00 0.00 C < ATOM 236 O ALA A 24 8.402 25.787 19.516 1.00 0.00 O < ATOM 237 OXT ALA A 24 7.983 27.297 20.910 1.00 0.00 O < ATOM 238 CB ALA A 24 11.125 27.207 20.550 1.00 0.00 C < ATOM 239 H ALA A 24 10.046 24.258 20.396 1.00 0.00 H < ATOM 240 HA ALA A 24 9.985 26.484 22.211 1.00 0.00 H < ATOM 241 1HB ALA A 24 10.777 28.235 20.654 1.00 0.00 H < ATOM 242 2HB ALA A 24 12.074 27.090 21.073 1.00 0.00 H < ATOM 243 3HB ALA A 24 11.261 26.975 19.495 1.00 0.00 H --- > ATOM 53 N ALA A 6 3.141 6.805 2.531 1.00 0.00 N > ATOM 54 CA ALA A 6 2.865 8.236 2.575 1.00 0.00 C > ATOM 55 C ALA A 6 2.277 8.643 3.921 1.00 0.00 C > ATOM 56 O ALA A 6 2.630 9.685 4.473 1.00 0.00 O > ATOM 57 CB ALA A 6 1.923 8.629 1.446 1.00 0.00 C > ATOM 58 H ALA A 6 2.645 6.229 1.867 1.00 0.00 H > ATOM 59 HA ALA A 6 3.808 8.767 2.448 1.00 0.00 H > ATOM 60 1HB ALA A 6 1.726 9.700 1.493 1.00 0.00 H > ATOM 61 2HB ALA A 6 2.382 8.385 0.488 1.00 0.00 H > ATOM 62 3HB ALA A 6 0.986 8.084 1.549 1.00 0.00 H > ATOM 63 N ALA A 7 1.379 7.815 4.443 1.00 0.00 N > ATOM 64 CA ALA A 7 0.788 8.053 5.754 1.00 0.00 C > ATOM 65 C ALA A 7 1.846 8.018 6.850 1.00 0.00 C > ATOM 66 O ALA A 7 1.824 8.830 7.775 1.00 0.00 O > ATOM 67 CB ALA A 7 -0.302 7.031 6.038 1.00 0.00 C > ATOM 68 H ALA A 7 1.098 6.999 3.918 1.00 0.00 H > ATOM 69 HA ALA A 7 0.346 9.049 5.750 1.00 0.00 H > ATOM 70 1HB ALA A 7 -0.733 7.222 7.021 1.00 0.00 H > ATOM 71 2HB ALA A 7 -1.080 7.108 5.279 1.00 0.00 H > ATOM 72 3HB ALA A 7 0.125 6.029 6.019 1.00 0.00 H > ATOM 73 N ALA A 8 2.773 7.071 6.740 1.00 0.00 N > ATOM 74 CA ALA A 8 3.877 6.967 7.686 1.00 0.00 C > ATOM 75 C ALA A 8 4.764 8.204 7.636 1.00 0.00 C > ATOM 76 O ALA A 8 5.210 8.702 8.670 1.00 0.00 O > ATOM 77 CB ALA A 8 4.698 5.717 7.406 1.00 0.00 C > ATOM 78 H ALA A 8 2.710 6.407 5.982 1.00 0.00 H > ATOM 79 HA ALA A 8 3.458 6.897 8.690 1.00 0.00 H > ATOM 80 1HB ALA A 8 5.519 5.653 8.121 1.00 0.00 H > ATOM 81 2HB ALA A 8 4.063 4.835 7.503 1.00 0.00 H > ATOM 82 3HB ALA A 8 5.100 5.764 6.396 1.00 0.00 H > ATOM 83 N ALA A 9 5.016 8.697 6.428 1.00 0.00 N > ATOM 84 CA ALA A 9 5.798 9.914 6.245 1.00 0.00 C > ATOM 85 C ALA A 9 5.104 11.115 6.877 1.00 0.00 C > ATOM 86 O ALA A 9 5.749 11.960 7.497 1.00 0.00 O > ATOM 87 CB ALA A 9 6.047 10.166 4.766 1.00 0.00 C > ATOM 88 H ALA A 9 4.656 8.217 5.616 1.00 0.00 H > ATOM 89 HA ALA A 9 6.756 9.780 6.747 1.00 0.00 H > ATOM 90 1HB ALA A 9 6.632 11.078 4.645 1.00 0.00 H > ATOM 91 2HB ALA A 9 6.595 9.325 4.341 1.00 0.00 H > ATOM 92 3HB ALA A 9 5.094 10.276 4.250 1.00 0.00 H > ATOM 93 N ALA A 10 3.787 11.183 6.716 1.00 0.00 N > ATOM 94 CA ALA A 10 2.995 12.247 7.323 1.00 0.00 C > ATOM 95 C ALA A 10 3.067 12.187 8.843 1.00 0.00 C > ATOM 96 O ALA A 10 3.169 13.217 9.510 1.00 0.00 O > ATOM 97 CB ALA A 10 1.549 12.161 6.858 1.00 0.00 C > ATOM 98 H ALA A 10 3.323 10.481 6.158 1.00 0.00 H > ATOM 99 HA ALA A 10 3.412 13.203 7.006 1.00 0.00 H > ATOM 100 1HB ALA A 10 0.971 12.961 7.320 1.00 0.00 H > ATOM 101 2HB ALA A 10 1.508 12.264 5.774 1.00 0.00 H > ATOM 102 3HB ALA A 10 1.131 11.198 7.147 1.00 0.00 H > ATOM 103 N ALA A 11 3.015 10.976 9.386 1.00 0.00 N > ATOM 104 CA ALA A 11 3.138 10.775 10.825 1.00 0.00 C > ATOM 105 C ALA A 11 4.502 11.227 11.330 1.00 0.00 C > ATOM 106 O ALA A 11 4.610 11.838 12.393 1.00 0.00 O > ATOM 107 CB ALA A 11 2.900 9.314 11.179 1.00 0.00 C > ATOM 108 H ALA A 11 2.886 10.173 8.787 1.00 0.00 H > ATOM 109 HA ALA A 11 2.380 11.385 11.318 1.00 0.00 H > ATOM 110 1HB ALA A 11 2.995 9.180 12.256 1.00 0.00 H > ATOM 111 2HB ALA A 11 1.898 9.022 10.864 1.00 0.00 H > ATOM 112 3HB ALA A 11 3.636 8.693 10.670 1.00 0.00 H > ATOM 113 N ALA A 12 5.542 10.922 10.561 1.00 0.00 N > ATOM 114 CA ALA A 12 6.895 11.351 10.897 1.00 0.00 C > ATOM 115 C ALA A 12 7.007 12.870 10.895 1.00 0.00 C > ATOM 116 O ALA A 12 7.656 13.455 11.763 1.00 0.00 O > ATOM 117 CB ALA A 12 7.899 10.745 9.927 1.00 0.00 C > ATOM 118 H ALA A 12 5.392 10.380 9.723 1.00 0.00 H > ATOM 119 HA ALA A 12 7.121 11.000 11.904 1.00 0.00 H > ATOM 120 1HB ALA A 12 8.904 11.074 10.191 1.00 0.00 H > ATOM 121 2HB ALA A 12 7.847 9.658 9.982 1.00 0.00 H > ATOM 122 3HB ALA A 12 7.666 11.068 8.914 1.00 0.00 H > ATOM 123 N ALA A 13 6.372 13.504 9.916 1.00 0.00 N > ATOM 124 CA ALA A 13 6.347 14.960 9.835 1.00 0.00 C > ATOM 125 C ALA A 13 5.638 15.566 11.039 1.00 0.00 C > ATOM 126 O ALA A 13 6.076 16.580 11.584 1.00 0.00 O > ATOM 127 CB ALA A 13 5.676 15.408 8.545 1.00 0.00 C > ATOM 128 H ALA A 13 5.894 12.964 9.209 1.00 0.00 H > ATOM 129 HA ALA A 13 7.377 15.317 9.839 1.00 0.00 H > ATOM 130 1HB ALA A 13 5.665 16.497 8.499 1.00 0.00 H > ATOM 131 2HB ALA A 13 6.228 15.014 7.692 1.00 0.00 H > ATOM 132 3HB ALA A 13 4.653 15.034 8.519 1.00 0.00 H > ATOM 133 N ALA A 14 4.541 14.940 11.450 1.00 0.00 N > ATOM 134 CA ALA A 14 3.804 15.380 12.629 1.00 0.00 C > ATOM 135 C ALA A 14 4.656 15.263 13.886 1.00 0.00 C > ATOM 136 O ALA A 14 4.632 16.142 14.748 1.00 0.00 O > ATOM 137 CB ALA A 14 2.522 14.575 12.783 1.00 0.00 C > ATOM 138 H ALA A 14 4.208 14.139 10.933 1.00 0.00 H > ATOM 139 HA ALA A 14 3.548 16.431 12.496 1.00 0.00 H > ATOM 140 1HB ALA A 14 1.983 14.915 13.668 1.00 0.00 H > ATOM 141 2HB ALA A 14 1.896 14.715 11.901 1.00 0.00 H > ATOM 142 3HB ALA A 14 2.765 13.520 12.891 1.00 0.00 H > ATOM 143 N ALA A 15 5.409 14.173 13.986 1.00 0.00 N > ATOM 144 CA ALA A 15 6.317 13.968 15.108 1.00 0.00 C > ATOM 145 C ALA A 15 7.404 15.036 15.138 1.00 0.00 C > ATOM 146 O ALA A 15 7.765 15.538 16.203 1.00 0.00 O > ATOM 147 CB ALA A 15 6.941 12.582 15.039 1.00 0.00 C > ATOM 148 H ALA A 15 5.350 13.467 13.266 1.00 0.00 H > ATOM 149 HA ALA A 15 5.742 14.051 16.029 1.00 0.00 H > ATOM 150 1HB ALA A 15 7.617 12.444 15.883 1.00 0.00 H > ATOM 151 2HB ALA A 15 6.155 11.827 15.077 1.00 0.00 H > ATOM 152 3HB ALA A 15 7.497 12.479 14.109 1.00 0.00 H > ATOM 153 N ALA A 16 7.921 15.380 13.964 1.00 0.00 N > ATOM 154 CA ALA A 16 8.922 16.433 13.847 1.00 0.00 C > ATOM 155 C ALA A 16 8.360 17.779 14.286 1.00 0.00 C > ATOM 156 O ALA A 16 9.038 18.557 14.957 1.00 0.00 O > ATOM 157 CB ALA A 16 9.439 16.517 12.418 1.00 0.00 C > ATOM 158 H ALA A 16 7.614 14.899 13.131 1.00 0.00 H > ATOM 159 HA ALA A 16 9.753 16.187 14.508 1.00 0.00 H > ATOM 160 1HB ALA A 16 10.185 17.308 12.346 1.00 0.00 H > ATOM 161 2HB ALA A 16 9.891 15.565 12.138 1.00 0.00 H > ATOM 162 3HB ALA A 16 8.612 16.737 11.745 1.00 0.00 H > ATOM 163 N ALA A 17 7.116 18.048 13.903 1.00 0.00 N > ATOM 164 CA ALA A 17 6.437 19.273 14.310 1.00 0.00 C > ATOM 165 C ALA A 17 6.262 19.329 15.822 1.00 0.00 C > ATOM 166 O ALA A 17 6.437 20.380 16.438 1.00 0.00 O > ATOM 167 CB ALA A 17 5.088 19.386 13.616 1.00 0.00 C > ATOM 168 H ALA A 17 6.628 17.387 13.315 1.00 0.00 H > ATOM 169 HA ALA A 17 7.058 20.118 14.014 1.00 0.00 H > ATOM 170 1HB ALA A 17 4.593 20.305 13.930 1.00 0.00 H > ATOM 171 2HB ALA A 17 5.234 19.403 12.536 1.00 0.00 H > ATOM 172 3HB ALA A 17 4.468 18.531 13.884 1.00 0.00 H > ATOM 173 N ALA A 18 5.914 18.192 16.415 1.00 0.00 N > ATOM 174 CA ALA A 18 5.776 18.094 17.863 1.00 0.00 C > ATOM 175 C ALA A 18 7.103 18.358 18.562 1.00 0.00 C > ATOM 176 O ALA A 18 7.150 19.032 19.591 1.00 0.00 O > ATOM 177 CB ALA A 18 5.236 16.726 18.252 1.00 0.00 C > ATOM 178 H ALA A 18 5.741 17.374 15.848 1.00 0.00 H > ATOM 179 HA ALA A 18 5.069 18.858 18.188 1.00 0.00 H > ATOM 180 1HB ALA A 18 5.139 16.668 19.337 1.00 0.00 H > ATOM 181 2HB ALA A 18 4.260 16.575 17.792 1.00 0.00 H > ATOM 182 3HB ALA A 18 5.922 15.953 17.909 1.00 0.00 H > ATOM 183 N ALA A 19 8.180 17.824 17.997 1.00 0.00 N > ATOM 184 CA ALA A 19 9.518 18.052 18.530 1.00 0.00 C > ATOM 185 C ALA A 19 9.893 19.527 18.463 1.00 0.00 C > ATOM 186 O ALA A 19 10.492 20.068 19.393 1.00 0.00 O > ATOM 187 CB ALA A 19 10.539 17.213 17.776 1.00 0.00 C > ATOM 188 H ALA A 19 8.070 17.244 17.178 1.00 0.00 H > ATOM 189 HA ALA A 19 9.521 17.754 19.578 1.00 0.00 H > ATOM 190 1HB ALA A 19 11.533 17.394 18.185 1.00 0.00 H > ATOM 191 2HB ALA A 19 10.291 16.156 17.882 1.00 0.00 H > ATOM 192 3HB ALA A 19 10.526 17.484 16.722 1.00 0.00 H > ATOM 193 N ALA A 20 9.537 20.173 17.358 1.00 0.00 N > ATOM 194 CA ALA A 20 9.779 21.602 17.195 1.00 0.00 C > ATOM 195 C ALA A 20 9.008 22.413 18.228 1.00 0.00 C > ATOM 196 O ALA A 20 9.524 23.385 18.779 1.00 0.00 O > ATOM 197 CB ALA A 20 9.405 22.045 15.788 1.00 0.00 C > ATOM 198 H ALA A 20 9.088 19.662 16.612 1.00 0.00 H > ATOM 199 HA ALA A 20 10.842 21.785 17.352 1.00 0.00 H > ATOM 200 1HB ALA A 20 9.592 23.114 15.681 1.00 0.00 H > ATOM 201 2HB ALA A 20 10.007 21.498 15.062 1.00 0.00 H > ATOM 202 3HB ALA A 20 8.350 21.842 15.611 1.00 0.00 H > ATOM 203 N ALA A 21 7.769 22.008 18.486 1.00 0.00 N > ATOM 204 CA ALA A 21 6.945 22.660 19.497 1.00 0.00 C > ATOM 205 C ALA A 21 7.550 22.502 20.886 1.00 0.00 C > ATOM 206 O ALA A 21 7.521 23.429 21.696 1.00 0.00 O > ATOM 207 CB ALA A 21 5.531 22.100 19.469 1.00 0.00 C > ATOM 208 H ALA A 21 7.389 21.229 17.969 1.00 0.00 H > ATOM 209 HA ALA A 21 6.908 23.725 19.268 1.00 0.00 H > ATOM 210 1HB ALA A 21 4.928 22.596 20.229 1.00 0.00 H > ATOM 211 2HB ALA A 21 5.090 22.272 18.487 1.00 0.00 H > ATOM 212 3HB ALA A 21 5.559 21.030 19.670 1.00 0.00 H > ATOM 213 N ALA A 22 8.098 21.322 21.157 1.00 0.00 N > ATOM 214 CA ALA A 22 8.771 21.062 22.424 1.00 0.00 C > ATOM 215 C ALA A 22 10.011 21.934 22.576 1.00 0.00 C > ATOM 216 O ALA A 22 10.292 22.446 23.660 1.00 0.00 O > ATOM 217 CB ALA A 22 9.142 19.591 22.535 1.00 0.00 C > ATOM 218 H ALA A 22 8.046 20.586 20.467 1.00 0.00 H > ATOM 219 HA ALA A 22 8.084 21.315 23.231 1.00 0.00 H > ATOM 220 1HB ALA A 22 9.644 19.413 23.486 1.00 0.00 H > ATOM 221 2HB ALA A 22 8.238 18.983 22.482 1.00 0.00 H > ATOM 222 3HB ALA A 22 9.808 19.321 21.717 1.00 0.00 H > ATOM 223 N ALA A 23 10.751 22.098 21.485 1.00 0.00 N > ATOM 224 CA ALA A 23 11.945 22.935 21.488 1.00 0.00 C > ATOM 225 C ALA A 23 11.591 24.399 21.716 1.00 0.00 C > ATOM 226 O ALA A 23 12.246 25.091 22.495 1.00 0.00 O > ATOM 227 CB ALA A 23 12.708 22.773 20.181 1.00 0.00 C > ATOM 228 H ALA A 23 10.479 21.631 20.632 1.00 0.00 H > ATOM 229 HA ALA A 23 12.583 22.613 22.311 1.00 0.00 H > ATOM 230 1HB ALA A 23 13.597 23.404 20.198 1.00 0.00 H > ATOM 231 2HB ALA A 23 13.005 21.731 20.060 1.00 0.00 H > ATOM 232 3HB ALA A 23 12.070 23.067 19.349 1.00 0.00 H > ATOM 233 N ALA A 24 10.551 24.865 21.032 1.00 0.00 N > ATOM 234 CA ALA A 24 10.106 26.247 21.162 1.00 0.00 C > ATOM 235 C ALA A 24 8.750 26.453 20.500 1.00 0.00 C > ATOM 236 O ALA A 24 8.412 25.776 19.529 1.00 0.00 O > ATOM 237 OXT ALA A 24 7.995 27.284 20.925 1.00 0.00 O > ATOM 238 CB ALA A 24 11.136 27.194 20.564 1.00 0.00 C > ATOM 239 H ALA A 24 10.057 24.245 20.406 1.00 0.00 H > ATOM 240 HA ALA A 24 9.997 26.469 22.224 1.00 0.00 H > ATOM 241 1HB ALA A 24 10.789 28.222 20.668 1.00 0.00 H > ATOM 242 2HB ALA A 24 12.085 27.076 21.086 1.00 0.00 H > ATOM 243 3HB ALA A 24 11.272 26.963 19.508 1.00 0.00 H 526,550c526,550 < pose -78.343 5.79884 45.6464 0.02256 -2.92353 0 -17.2427 0 0 0 0 -4.80109 1.12155 0 -4.90215 0 18.5698 -37.0534 < ALA:NtermProteinFull_1 -1.83938 0.18378 1.4725 0.00105 0.45276 0 0 0 0 0 0 0 0.04595 0 0 0 0.77374 1.09039 < ALA_2 -2.05168 0.22378 1.22491 0.00093 0.31011 0 0 0 0 0 0 -0.23621 0.01211 0 -0.22835 0 0.77374 0.02935 < ALA_3 -2.54609 0.22828 1.57257 0.00093 0.10737 0 0 0 0 0 0 -0.24365 0.03943 0 -0.23212 0 0.77374 -0.29953 < ALA_4 -3.27554 0.25973 1.98745 0.00092 0.06102 0 0 0 0 0 0 -0.21818 0.07358 0 -0.20697 0 0.77374 -0.54425 < ALA_5 -3.59145 0.23509 1.97508 0.00093 -0.20535 0 0 0 0 0 0 -0.22308 0.05952 0 -0.22772 0 0.77374 -1.20325 < ALA_6 -3.65238 0.25571 2.01832 0.00093 -0.28387 0 0 0 0 0 0 -0.2156 0.05668 0 -0.2239 0 0.77374 -1.27036 < ALA_7 -3.65451 0.251 2.02166 0.00093 -0.27093 0 0 0 0 0 0 -0.21877 0.05409 0 -0.22715 0 0.77374 -1.26993 < ALA_8 -3.65792 0.25594 2.02583 0.00093 -0.28052 0 0 0 0 0 0 -0.21766 0.05436 0 -0.22567 0 0.77374 -1.27097 < ALA_9 -3.65539 0.25423 2.02607 0.00093 -0.28013 0 0 0 0 0 0 -0.21843 0.0536 0 -0.22641 0 0.77374 -1.27179 < ALA_10 -3.65512 0.25507 2.02558 0.00093 -0.28137 0 0 0 0 0 0 -0.21813 0.05487 0 -0.22586 0 0.77374 -1.27029 < ALA_11 -3.65337 0.25392 2.02435 0.00093 -0.27997 0 0 0 0 0 0 -0.21873 0.05396 0 -0.22644 0 0.77374 -1.27162 < ALA_12 -3.6548 0.25504 2.02541 0.00093 -0.28073 0 0 0 0 0 0 -0.21787 0.05423 0 -0.22573 0 0.77374 -1.26977 < ALA_13 -3.65458 0.25412 2.02511 0.00093 -0.2807 0 0 0 0 0 0 -0.21876 0.05477 0 -0.2262 0 0.77374 -1.27157 < ALA_14 -3.65422 0.25441 2.02476 0.00093 -0.28097 0 0 0 0 0 0 -0.21827 0.05406 0 -0.22623 0 0.77374 -1.2718 < ALA_15 -3.65361 0.25442 2.02454 0.00093 -0.28032 0 0 0 0 0 0 -0.21852 0.05459 0 -0.22588 0 0.77374 -1.27011 < ALA_16 -3.65387 0.25403 2.02445 0.00093 -0.27966 0 0 0 0 0 0 -0.21833 0.05423 0 -0.22608 0 0.77374 -1.27056 < ALA_17 -3.65497 0.25496 2.02604 0.00093 -0.27924 0 0 0 0 0 0 -0.2175 0.05504 0 -0.22583 0 0.77374 -1.26682 < ALA_18 -3.65844 0.25494 2.02789 0.00093 -0.27554 0 0 0 0 0 0 -0.21681 0.05305 0 -0.22609 0 0.77374 -1.26632 < ALA_19 -3.66302 0.25779 2.03177 0.00093 -0.27867 0 0 0 0 0 0 -0.21868 0.05427 0 -0.22685 0 0.77374 -1.26872 < ALA_20 -3.86635 0.31339 2.34782 0.00093 -0.01244 0 0 0 0 0 0 -0.22194 0.0488 0 -0.22686 0 0.77374 -0.84291 < ALA_21 -3.40797 0.23697 2.21045 0.00093 0.10148 0 0 0 0 0 0 -0.24285 0.06492 0 -0.22722 0 0.77374 -0.48955 < ALA_22 -2.44597 0.20708 1.42855 0.00093 0.06855 0 0 0 0 0 0 -0.22238 0.01528 0 -0.21567 0 0.77374 -0.38988 < ALA_23 -2.04405 0.16872 1.1988 0.00091 -0.10961 0 0 0 0 0 0 -0.14075 0.00015 0 -0.1729 0 0.77374 -0.32499 < ALA:CtermProteinFull_24 -2.09836 0.17643 1.87645 0.00113 0.21519 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.94459 --- > pose -78.3421 5.79787 45.6457 0.02256 -2.92321 0 -17.2425 0 0 0 0 -4.80101 1.12118 0 -4.90209 0 18.5698 -37.0538 > ALA:NtermProteinFull_1 -1.83941 0.18361 1.47252 0.00105 0.45283 0 0 0 0 0 0 0 0.04588 0 0 0 0.77374 1.09021 > ALA_2 -2.05166 0.22358 1.22496 0.00093 0.31022 0 0 0 0 0 0 -0.23622 0.01213 0 -0.22836 0 0.77374 0.02933 > ALA_3 -2.54618 0.22831 1.57265 0.00093 0.10735 0 0 0 0 0 0 -0.24358 0.0394 0 -0.2321 0 0.77374 -0.29947 > ALA_4 -3.27554 0.25966 1.98737 0.00092 0.06101 0 0 0 0 0 0 -0.21822 0.07365 0 -0.20699 0 0.77374 -0.5444 > ALA_5 -3.59143 0.23508 1.97501 0.00093 -0.20526 0 0 0 0 0 0 -0.22307 0.05953 0 -0.22773 0 0.77374 -1.2032 > ALA_6 -3.65207 0.2557 2.01814 0.00093 -0.28375 0 0 0 0 0 0 -0.21558 0.05669 0 -0.22388 0 0.77374 -1.2701 > ALA_7 -3.65454 0.25103 2.02172 0.00093 -0.27106 0 0 0 0 0 0 -0.21881 0.05395 0 -0.22716 0 0.77374 -1.27019 > ALA_8 -3.65821 0.25601 2.02607 0.00093 -0.28068 0 0 0 0 0 0 -0.2177 0.05428 0 -0.22571 0 0.77374 -1.27128 > ALA_9 -3.65513 0.25419 2.0259 0.00093 -0.27998 0 0 0 0 0 0 -0.21839 0.0537 0 -0.22641 0 0.77374 -1.27145 > ALA_10 -3.65473 0.25497 2.02531 0.00093 -0.28118 0 0 0 0 0 0 -0.21808 0.0549 0 -0.22582 0 0.77374 -1.26996 > ALA_11 -3.65361 0.2539 2.0245 0.00093 -0.28009 0 0 0 0 0 0 -0.21873 0.05386 0 -0.22643 0 0.77374 -1.27194 > ALA_12 -3.65494 0.25502 2.02549 0.00093 -0.2808 0 0 0 0 0 0 -0.21787 0.05425 0 -0.22574 0 0.77374 -1.26992 > ALA_13 -3.65413 0.25406 2.02483 0.00093 -0.28054 0 0 0 0 0 0 -0.21873 0.0548 0 -0.22619 0 0.77374 -1.27122 > ALA_14 -3.65412 0.25443 2.02474 0.00093 -0.28097 0 0 0 0 0 0 -0.21828 0.05391 0 -0.22622 0 0.77374 -1.27185 > ALA_15 -3.65394 0.25448 2.0248 0.00093 -0.28053 0 0 0 0 0 0 -0.21855 0.0545 0 -0.22592 0 0.77374 -1.27049 > ALA_16 -3.65375 0.25403 2.02438 0.00093 -0.2796 0 0 0 0 0 0 -0.21831 0.05432 0 -0.22609 0 0.77374 -1.27036 > ALA_17 -3.6545 0.25486 2.02572 0.00093 -0.279 0 0 0 0 0 0 -0.21748 0.05511 0 -0.22581 0 0.77374 -1.26643 > ALA_18 -3.65859 0.25496 2.028 0.00093 -0.27562 0 0 0 0 0 0 -0.21677 0.05292 0 -0.22605 0 0.77374 -1.26648 > ALA_19 -3.66342 0.25781 2.03206 0.00093 -0.27889 0 0 0 0 0 0 -0.21869 0.05424 0 -0.22687 0 0.77374 -1.26909 > ALA_20 -3.86619 0.31328 2.34764 0.00093 -0.0124 0 0 0 0 0 0 -0.22192 0.04892 0 -0.22686 0 0.77374 -0.84287 > ALA_21 -3.40766 0.23689 2.21022 0.00093 0.1016 0 0 0 0 0 0 -0.24286 0.06492 0 -0.2272 0 0.77374 -0.48943 > ALA_22 -2.44615 0.20709 1.42865 0.00093 0.06851 0 0 0 0 0 0 -0.22239 0.01518 0 -0.21564 0 0.77374 -0.39008 > ALA_23 -2.04409 0.16867 1.19886 0.00091 -0.10969 0 0 0 0 0 0 -0.14078 0.00015 0 -0.17291 0 0.77374 -0.32513 > ALA:CtermProteinFull_24 -2.0981 0.17625 1.87619 0.00113 0.21531 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.94452 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0014.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0014.pdb 13c13 < ATOM 4 O ALA A 1 2.480 1.913 1.025 1.00 0.00 O --- > ATOM 4 O ALA A 1 1.636 2.241 0.838 1.00 0.00 O 22,252c22,252 < ATOM 13 N ALA A 2 1.946 2.074 -1.155 1.00 0.00 N < ATOM 14 CA ALA A 2 2.497 3.415 -1.307 1.00 0.00 C < ATOM 15 C ALA A 2 1.778 4.411 -0.405 1.00 0.00 C < ATOM 16 O ALA A 2 2.403 5.293 0.183 1.00 0.00 O < ATOM 17 CB ALA A 2 2.412 3.861 -2.760 1.00 0.00 C < ATOM 18 H ALA A 2 1.507 1.629 -1.949 1.00 0.00 H < ATOM 19 HA ALA A 2 3.544 3.388 -1.007 1.00 0.00 H < ATOM 20 1HB ALA A 2 2.827 4.864 -2.857 1.00 0.00 H < ATOM 21 2HB ALA A 2 2.979 3.172 -3.386 1.00 0.00 H < ATOM 22 3HB ALA A 2 1.371 3.867 -3.078 1.00 0.00 H < ATOM 23 N ALA A 3 0.462 4.263 -0.301 1.00 0.00 N < ATOM 24 CA ALA A 3 -0.340 5.130 0.554 1.00 0.00 C < ATOM 25 C ALA A 3 0.059 4.984 2.017 1.00 0.00 C < ATOM 26 O ALA A 3 0.106 5.966 2.759 1.00 0.00 O < ATOM 27 CB ALA A 3 -1.821 4.826 0.377 1.00 0.00 C < ATOM 28 H ALA A 3 0.005 3.532 -0.827 1.00 0.00 H < ATOM 29 HA ALA A 3 -0.154 6.163 0.259 1.00 0.00 H < ATOM 30 1HB ALA A 3 -2.406 5.482 1.022 1.00 0.00 H < ATOM 31 2HB ALA A 3 -2.104 4.992 -0.662 1.00 0.00 H < ATOM 32 3HB ALA A 3 -2.013 3.788 0.645 1.00 0.00 H < ATOM 33 N ALA A 4 0.347 3.753 2.426 1.00 0.00 N < ATOM 34 CA ALA A 4 0.803 3.485 3.785 1.00 0.00 C < ATOM 35 C ALA A 4 2.156 4.133 4.049 1.00 0.00 C < ATOM 36 O ALA A 4 2.395 4.675 5.128 1.00 0.00 O < ATOM 37 CB ALA A 4 0.878 1.985 4.032 1.00 0.00 C < ATOM 38 H ALA A 4 0.246 2.984 1.780 1.00 0.00 H < ATOM 39 HA ALA A 4 0.083 3.921 4.477 1.00 0.00 H < ATOM 40 1HB ALA A 4 1.220 1.801 5.050 1.00 0.00 H < ATOM 41 2HB ALA A 4 -0.110 1.544 3.896 1.00 0.00 H < ATOM 42 3HB ALA A 4 1.576 1.535 3.328 1.00 0.00 H < ATOM 43 N ALA A 5 3.039 4.073 3.058 1.00 0.00 N < ATOM 44 CA ALA A 5 4.340 4.724 3.151 1.00 0.00 C < ATOM 45 C ALA A 5 4.192 6.234 3.290 1.00 0.00 C < ATOM 46 O ALA A 5 4.914 6.871 4.057 1.00 0.00 O < ATOM 47 CB ALA A 5 5.190 4.386 1.935 1.00 0.00 C < ATOM 48 H ALA A 5 2.803 3.564 2.219 1.00 0.00 H < ATOM 49 HA ALA A 5 4.841 4.354 4.046 1.00 0.00 H < ATOM 50 1HB ALA A 5 6.159 4.879 2.019 1.00 0.00 H < ATOM 51 2HB ALA A 5 5.336 3.307 1.882 1.00 0.00 H < ATOM 52 3HB ALA A 5 4.686 4.728 1.033 1.00 0.00 H < ATOM 53 N ALA A 6 3.252 6.802 2.542 1.00 0.00 N < ATOM 54 CA ALA A 6 2.956 8.227 2.635 1.00 0.00 C < ATOM 55 C ALA A 6 2.450 8.595 4.024 1.00 0.00 C < ATOM 56 O ALA A 6 2.820 9.632 4.576 1.00 0.00 O < ATOM 57 CB ALA A 6 1.938 8.627 1.578 1.00 0.00 C < ATOM 58 H ALA A 6 2.728 6.233 1.893 1.00 0.00 H < ATOM 59 HA ALA A 6 3.881 8.777 2.460 1.00 0.00 H < ATOM 60 1HB ALA A 6 1.727 9.693 1.660 1.00 0.00 H < ATOM 61 2HB ALA A 6 2.338 8.411 0.587 1.00 0.00 H < ATOM 62 3HB ALA A 6 1.018 8.064 1.728 1.00 0.00 H < ATOM 63 N ALA A 7 1.602 7.740 4.585 1.00 0.00 N < ATOM 64 CA ALA A 7 1.100 7.937 5.940 1.00 0.00 C < ATOM 65 C ALA A 7 2.233 7.902 6.958 1.00 0.00 C < ATOM 66 O ALA A 7 2.257 8.692 7.901 1.00 0.00 O < ATOM 67 CB ALA A 7 0.055 6.883 6.276 1.00 0.00 C < ATOM 68 H ALA A 7 1.297 6.933 4.060 1.00 0.00 H < ATOM 69 HA ALA A 7 0.636 8.922 5.990 1.00 0.00 H < ATOM 70 1HB ALA A 7 -0.310 7.042 7.290 1.00 0.00 H < ATOM 71 2HB ALA A 7 -0.776 6.958 5.575 1.00 0.00 H < ATOM 72 3HB ALA A 7 0.501 5.892 6.203 1.00 0.00 H < ATOM 73 N ALA A 8 3.170 6.981 6.761 1.00 0.00 N < ATOM 74 CA ALA A 8 4.345 6.888 7.619 1.00 0.00 C < ATOM 75 C ALA A 8 5.189 8.153 7.537 1.00 0.00 C < ATOM 76 O ALA A 8 5.697 8.638 8.548 1.00 0.00 O < ATOM 77 CB ALA A 8 5.179 5.671 7.245 1.00 0.00 C < ATOM 78 H ALA A 8 3.066 6.328 5.997 1.00 0.00 H < ATOM 79 HA ALA A 8 4.005 6.779 8.649 1.00 0.00 H < ATOM 80 1HB ALA A 8 6.053 5.615 7.895 1.00 0.00 H < ATOM 81 2HB ALA A 8 4.580 4.768 7.365 1.00 0.00 H < ATOM 82 3HB ALA A 8 5.503 5.757 6.209 1.00 0.00 H < ATOM 83 N ALA A 9 5.334 8.685 6.328 1.00 0.00 N < ATOM 84 CA ALA A 9 6.056 9.934 6.122 1.00 0.00 C < ATOM 85 C ALA A 9 5.375 11.090 6.844 1.00 0.00 C < ATOM 86 O ALA A 9 6.039 11.941 7.437 1.00 0.00 O < ATOM 87 CB ALA A 9 6.177 10.238 4.636 1.00 0.00 C < ATOM 88 H ALA A 9 4.933 8.211 5.531 1.00 0.00 H < ATOM 89 HA ALA A 9 7.056 9.821 6.541 1.00 0.00 H < ATOM 90 1HB ALA A 9 6.718 11.173 4.498 1.00 0.00 H < ATOM 91 2HB ALA A 9 6.717 9.430 4.142 1.00 0.00 H < ATOM 92 3HB ALA A 9 5.182 10.327 4.201 1.00 0.00 H < ATOM 93 N ALA A 10 4.048 11.114 6.792 1.00 0.00 N < ATOM 94 CA ALA A 10 3.272 12.124 7.501 1.00 0.00 C < ATOM 95 C ALA A 10 3.480 12.022 9.006 1.00 0.00 C < ATOM 96 O ALA A 10 3.598 13.035 9.696 1.00 0.00 O < ATOM 97 CB ALA A 10 1.794 11.992 7.161 1.00 0.00 C < ATOM 98 H ALA A 10 3.564 10.415 6.246 1.00 0.00 H < ATOM 99 HA ALA A 10 3.621 13.106 7.181 1.00 0.00 H < ATOM 100 1HB ALA A 10 1.228 12.753 7.698 1.00 0.00 H < ATOM 101 2HB ALA A 10 1.654 12.125 6.088 1.00 0.00 H < ATOM 102 3HB ALA A 10 1.441 11.004 7.452 1.00 0.00 H < ATOM 103 N ALA A 11 3.524 10.794 9.511 1.00 0.00 N < ATOM 104 CA ALA A 11 3.790 10.555 10.924 1.00 0.00 C < ATOM 105 C ALA A 11 5.173 11.058 11.317 1.00 0.00 C < ATOM 106 O ALA A 11 5.351 11.641 12.387 1.00 0.00 O < ATOM 107 CB ALA A 11 3.655 9.074 11.246 1.00 0.00 C < ATOM 108 H ALA A 11 3.370 10.005 8.899 1.00 0.00 H < ATOM 109 HA ALA A 11 3.054 11.111 11.506 1.00 0.00 H < ATOM 110 1HB ALA A 11 3.856 8.912 12.305 1.00 0.00 H < ATOM 111 2HB ALA A 11 2.643 8.742 11.014 1.00 0.00 H < ATOM 112 3HB ALA A 11 4.368 8.506 10.650 1.00 0.00 H < ATOM 113 N ALA A 12 6.150 10.830 10.446 1.00 0.00 N < ATOM 114 CA ALA A 12 7.504 11.322 10.668 1.00 0.00 C < ATOM 115 C ALA A 12 7.536 12.844 10.715 1.00 0.00 C < ATOM 116 O ALA A 12 8.236 13.435 11.538 1.00 0.00 O < ATOM 117 CB ALA A 12 8.439 10.807 9.583 1.00 0.00 C < ATOM 118 H ALA A 12 5.949 10.302 9.609 1.00 0.00 H < ATOM 119 HA ALA A 12 7.846 10.951 11.634 1.00 0.00 H < ATOM 120 1HB ALA A 12 9.446 11.183 9.762 1.00 0.00 H < ATOM 121 2HB ALA A 12 8.450 9.717 9.600 1.00 0.00 H < ATOM 122 3HB ALA A 12 8.092 11.151 8.610 1.00 0.00 H < ATOM 123 N ALA A 13 6.774 13.475 9.828 1.00 0.00 N < ATOM 124 CA ALA A 13 6.658 14.928 9.814 1.00 0.00 C < ATOM 125 C ALA A 13 6.047 15.445 11.110 1.00 0.00 C < ATOM 126 O ALA A 13 6.480 16.463 11.650 1.00 0.00 O < ATOM 127 CB ALA A 13 5.829 15.382 8.621 1.00 0.00 C < ATOM 128 H ALA A 13 6.262 12.934 9.146 1.00 0.00 H < ATOM 129 HA ALA A 13 7.660 15.347 9.727 1.00 0.00 H < ATOM 130 1HB ALA A 13 5.752 16.469 8.624 1.00 0.00 H < ATOM 131 2HB ALA A 13 6.310 15.055 7.699 1.00 0.00 H < ATOM 132 3HB ALA A 13 4.833 14.947 8.684 1.00 0.00 H < ATOM 133 N ALA A 14 5.037 14.738 11.605 1.00 0.00 N < ATOM 134 CA ALA A 14 4.410 15.082 12.876 1.00 0.00 C < ATOM 135 C ALA A 14 5.403 14.974 14.026 1.00 0.00 C < ATOM 136 O ALA A 14 5.420 15.815 14.925 1.00 0.00 O < ATOM 137 CB ALA A 14 3.205 14.189 13.132 1.00 0.00 C < ATOM 138 H ALA A 14 4.694 13.940 11.088 1.00 0.00 H < ATOM 139 HA ALA A 14 4.076 16.118 12.819 1.00 0.00 H < ATOM 140 1HB ALA A 14 2.748 14.459 14.084 1.00 0.00 H < ATOM 141 2HB ALA A 14 2.478 14.321 12.330 1.00 0.00 H < ATOM 142 3HB ALA A 14 3.524 13.149 13.164 1.00 0.00 H < ATOM 143 N ALA A 15 6.229 13.935 13.993 1.00 0.00 N < ATOM 144 CA ALA A 15 7.274 13.754 14.993 1.00 0.00 C < ATOM 145 C ALA A 15 8.279 14.898 14.953 1.00 0.00 C < ATOM 146 O ALA A 15 8.726 15.381 15.993 1.00 0.00 O < ATOM 147 CB ALA A 15 7.981 12.422 14.787 1.00 0.00 C < ATOM 148 H ALA A 15 6.131 13.252 13.255 1.00 0.00 H < ATOM 149 HA ALA A 15 6.805 13.756 15.977 1.00 0.00 H < ATOM 150 1HB ALA A 15 8.758 12.302 15.541 1.00 0.00 H < ATOM 151 2HB ALA A 15 7.259 11.610 14.876 1.00 0.00 H < ATOM 152 3HB ALA A 15 8.431 12.399 13.796 1.00 0.00 H < ATOM 153 N ALA A 16 8.631 15.328 13.746 1.00 0.00 N < ATOM 154 CA ALA A 16 9.529 16.463 13.568 1.00 0.00 C < ATOM 155 C ALA A 16 8.925 17.738 14.143 1.00 0.00 C < ATOM 156 O ALA A 16 9.620 18.537 14.769 1.00 0.00 O < ATOM 157 CB ALA A 16 9.858 16.651 12.094 1.00 0.00 C < ATOM 158 H ALA A 16 8.267 14.855 12.930 1.00 0.00 H < ATOM 159 HA ALA A 16 10.450 16.254 14.112 1.00 0.00 H < ATOM 160 1HB ALA A 16 10.529 17.503 11.978 1.00 0.00 H < ATOM 161 2HB ALA A 16 10.342 15.753 11.712 1.00 0.00 H < ATOM 162 3HB ALA A 16 8.941 16.834 11.537 1.00 0.00 H < ATOM 163 N ALA A 17 7.627 17.922 13.926 1.00 0.00 N < ATOM 164 CA ALA A 17 6.912 19.064 14.483 1.00 0.00 C < ATOM 165 C ALA A 17 6.929 19.034 16.006 1.00 0.00 C < ATOM 166 O ALA A 17 7.097 20.067 16.654 1.00 0.00 O < ATOM 167 CB ALA A 17 5.479 19.092 13.971 1.00 0.00 C < ATOM 168 H ALA A 17 7.123 17.254 13.360 1.00 0.00 H < ATOM 169 HA ALA A 17 7.420 19.972 14.160 1.00 0.00 H < ATOM 170 1HB ALA A 17 4.958 19.950 14.395 1.00 0.00 H < ATOM 171 2HB ALA A 17 5.483 19.172 12.883 1.00 0.00 H < ATOM 172 3HB ALA A 17 4.969 18.176 14.265 1.00 0.00 H < ATOM 173 N ALA A 18 6.754 17.845 16.572 1.00 0.00 N < ATOM 174 CA ALA A 18 6.821 17.667 18.017 1.00 0.00 C < ATOM 175 C ALA A 18 8.202 18.022 18.553 1.00 0.00 C < ATOM 176 O ALA A 18 8.328 18.647 19.606 1.00 0.00 O < ATOM 177 CB ALA A 18 6.459 16.238 18.393 1.00 0.00 C < ATOM 178 H ALA A 18 6.570 17.044 15.985 1.00 0.00 H < ATOM 179 HA ALA A 18 6.100 18.345 18.476 1.00 0.00 H < ATOM 180 1HB ALA A 18 6.514 16.121 19.475 1.00 0.00 H < ATOM 181 2HB ALA A 18 5.447 16.017 18.054 1.00 0.00 H < ATOM 182 3HB ALA A 18 7.157 15.550 17.918 1.00 0.00 H < ATOM 183 N ALA A 19 9.236 17.620 17.821 1.00 0.00 N < ATOM 184 CA ALA A 19 10.607 17.957 18.183 1.00 0.00 C < ATOM 185 C ALA A 19 10.830 19.463 18.157 1.00 0.00 C < ATOM 186 O ALA A 19 11.504 20.016 19.027 1.00 0.00 O < ATOM 187 CB ALA A 19 11.587 17.261 17.250 1.00 0.00 C < ATOM 188 H ALA A 19 9.067 17.068 16.993 1.00 0.00 H < ATOM 189 HA ALA A 19 10.783 17.610 19.202 1.00 0.00 H < ATOM 190 1HB ALA A 19 12.607 17.522 17.533 1.00 0.00 H < ATOM 191 2HB ALA A 19 11.456 16.181 17.323 1.00 0.00 H < ATOM 192 3HB ALA A 19 11.403 17.580 16.226 1.00 0.00 H < ATOM 193 N ALA A 20 10.261 20.123 17.155 1.00 0.00 N < ATOM 194 CA ALA A 20 10.338 21.576 17.052 1.00 0.00 C < ATOM 195 C ALA A 20 9.643 22.250 18.228 1.00 0.00 C < ATOM 196 O ALA A 20 10.118 23.260 18.746 1.00 0.00 O < ATOM 197 CB ALA A 20 9.731 22.047 15.738 1.00 0.00 C < ATOM 198 H ALA A 20 9.761 19.606 16.446 1.00 0.00 H < ATOM 199 HA ALA A 20 11.390 21.861 17.077 1.00 0.00 H < ATOM 200 1HB ALA A 20 9.797 23.133 15.676 1.00 0.00 H < ATOM 201 2HB ALA A 20 10.276 21.602 14.905 1.00 0.00 H < ATOM 202 3HB ALA A 20 8.687 21.743 15.691 1.00 0.00 H < ATOM 203 N ALA A 21 8.516 21.684 18.645 1.00 0.00 N < ATOM 204 CA ALA A 21 7.792 22.184 19.808 1.00 0.00 C < ATOM 205 C ALA A 21 8.616 22.025 21.079 1.00 0.00 C < ATOM 206 O ALA A 21 8.628 22.907 21.937 1.00 0.00 O < ATOM 207 CB ALA A 21 6.457 21.469 19.949 1.00 0.00 C < ATOM 208 H ALA A 21 8.150 20.887 18.144 1.00 0.00 H < ATOM 209 HA ALA A 21 7.609 23.249 19.660 1.00 0.00 H < ATOM 210 1HB ALA A 21 5.928 21.853 20.822 1.00 0.00 H < ATOM 211 2HB ALA A 21 5.856 21.641 19.056 1.00 0.00 H < ATOM 212 3HB ALA A 21 6.628 20.401 20.071 1.00 0.00 H < ATOM 213 N ALA A 22 9.303 20.893 21.195 1.00 0.00 N < ATOM 214 CA ALA A 22 10.143 20.623 22.355 1.00 0.00 C < ATOM 215 C ALA A 22 11.327 21.580 22.413 1.00 0.00 C < ATOM 216 O ALA A 22 11.628 22.148 23.463 1.00 0.00 O < ATOM 217 CB ALA A 22 10.630 19.181 22.332 1.00 0.00 C < ATOM 218 H ALA A 22 9.241 20.203 20.460 1.00 0.00 H < ATOM 219 HA ALA A 22 9.544 20.778 23.252 1.00 0.00 H < ATOM 220 1HB ALA A 22 11.257 18.995 23.204 1.00 0.00 H < ATOM 221 2HB ALA A 22 9.773 18.508 22.350 1.00 0.00 H < ATOM 222 3HB ALA A 22 11.209 19.007 21.426 1.00 0.00 H < ATOM 223 N ALA A 23 11.996 21.756 21.279 1.00 0.00 N < ATOM 224 CA ALA A 23 13.193 22.586 21.215 1.00 0.00 C < ATOM 225 C ALA A 23 13.796 22.577 19.817 1.00 0.00 C < ATOM 226 O ALA A 23 13.427 23.387 18.966 1.00 0.00 O < ATOM 227 CB ALA A 23 14.218 22.115 22.237 1.00 0.00 C < ATOM 228 H ALA A 23 11.666 21.303 20.438 1.00 0.00 H < ATOM 229 HA ALA A 23 12.906 23.611 21.449 1.00 0.00 H < ATOM 230 1HB ALA A 23 15.106 22.745 22.177 1.00 0.00 H < ATOM 231 2HB ALA A 23 13.792 22.183 23.238 1.00 0.00 H < ATOM 232 3HB ALA A 23 14.491 21.082 22.028 1.00 0.00 H < ATOM 233 N ALA A 24 14.725 21.656 19.585 1.00 0.00 N < ATOM 234 CA ALA A 24 15.395 21.551 18.294 1.00 0.00 C < ATOM 235 C ALA A 24 16.053 20.188 18.123 1.00 0.00 C < ATOM 236 O ALA A 24 16.472 19.565 19.098 1.00 0.00 O < ATOM 237 OXT ALA A 24 16.167 19.710 17.028 1.00 0.00 O < ATOM 238 CB ALA A 24 16.426 22.660 18.140 1.00 0.00 C < ATOM 239 H ALA A 24 14.974 21.012 20.321 1.00 0.00 H < ATOM 240 HA ALA A 24 14.642 21.659 17.512 1.00 0.00 H < ATOM 241 1HB ALA A 24 16.917 22.568 17.172 1.00 0.00 H < ATOM 242 2HB ALA A 24 15.932 23.629 18.206 1.00 0.00 H < ATOM 243 3HB ALA A 24 17.169 22.577 18.933 1.00 0.00 H --- > ATOM 13 N ALA A 2 2.899 1.704 -0.945 1.00 0.00 N > ATOM 14 CA ALA A 2 3.545 3.009 -1.022 1.00 0.00 C > ATOM 15 C ALA A 2 2.531 4.109 -1.308 1.00 0.00 C > ATOM 16 O ALA A 2 2.609 5.201 -0.745 1.00 0.00 O > ATOM 17 CB ALA A 2 4.631 3.000 -2.087 1.00 0.00 C > ATOM 18 H ALA A 2 3.134 0.998 -1.628 1.00 0.00 H > ATOM 19 HA ALA A 2 4.000 3.219 -0.054 1.00 0.00 H > ATOM 20 1HB ALA A 2 5.104 3.982 -2.132 1.00 0.00 H > ATOM 21 2HB ALA A 2 5.380 2.248 -1.837 1.00 0.00 H > ATOM 22 3HB ALA A 2 4.190 2.766 -3.054 1.00 0.00 H > ATOM 23 N ALA A 3 1.580 3.816 -2.188 1.00 0.00 N > ATOM 24 CA ALA A 3 0.527 4.767 -2.524 1.00 0.00 C > ATOM 25 C ALA A 3 -0.331 5.091 -1.308 1.00 0.00 C > ATOM 26 O ALA A 3 -0.741 6.235 -1.112 1.00 0.00 O > ATOM 27 CB ALA A 3 -0.338 4.223 -3.652 1.00 0.00 C > ATOM 28 H ALA A 3 1.586 2.911 -2.636 1.00 0.00 H > ATOM 29 HA ALA A 3 0.999 5.692 -2.855 1.00 0.00 H > ATOM 30 1HB ALA A 3 -1.120 4.945 -3.891 1.00 0.00 H > ATOM 31 2HB ALA A 3 0.279 4.052 -4.533 1.00 0.00 H > ATOM 32 3HB ALA A 3 -0.794 3.285 -3.340 1.00 0.00 H > ATOM 33 N ALA A 4 -0.600 4.077 -0.492 1.00 0.00 N > ATOM 34 CA ALA A 4 -1.356 4.264 0.740 1.00 0.00 C > ATOM 35 C ALA A 4 -0.599 5.150 1.721 1.00 0.00 C > ATOM 36 O ALA A 4 -1.189 6.002 2.386 1.00 0.00 O > ATOM 37 CB ALA A 4 -1.671 2.919 1.378 1.00 0.00 C > ATOM 38 H ALA A 4 -0.272 3.152 -0.732 1.00 0.00 H > ATOM 39 HA ALA A 4 -2.291 4.765 0.491 1.00 0.00 H > ATOM 40 1HB ALA A 4 -2.236 3.075 2.297 1.00 0.00 H > ATOM 41 2HB ALA A 4 -2.263 2.318 0.686 1.00 0.00 H > ATOM 42 3HB ALA A 4 -0.743 2.398 1.607 1.00 0.00 H > ATOM 43 N ALA A 5 0.711 4.944 1.807 1.00 0.00 N > ATOM 44 CA ALA A 5 1.564 5.778 2.646 1.00 0.00 C > ATOM 45 C ALA A 5 1.549 7.228 2.177 1.00 0.00 C > ATOM 46 O ALA A 5 1.520 8.152 2.990 1.00 0.00 O > ATOM 47 CB ALA A 5 2.987 5.240 2.655 1.00 0.00 C > ATOM 48 H ALA A 5 1.127 4.191 1.278 1.00 0.00 H > ATOM 49 HA ALA A 5 1.170 5.752 3.662 1.00 0.00 H > ATOM 50 1HB ALA A 5 3.612 5.873 3.285 1.00 0.00 H > ATOM 51 2HB ALA A 5 2.989 4.223 3.047 1.00 0.00 H > ATOM 52 3HB ALA A 5 3.381 5.237 1.640 1.00 0.00 H > ATOM 53 N ALA A 6 1.570 7.419 0.863 1.00 0.00 N > ATOM 54 CA ALA A 6 1.483 8.754 0.282 1.00 0.00 C > ATOM 55 C ALA A 6 0.158 9.421 0.628 1.00 0.00 C > ATOM 56 O ALA A 6 0.113 10.612 0.932 1.00 0.00 O > ATOM 57 CB ALA A 6 1.664 8.687 -1.228 1.00 0.00 C > ATOM 58 H ALA A 6 1.647 6.620 0.250 1.00 0.00 H > ATOM 59 HA ALA A 6 2.283 9.361 0.707 1.00 0.00 H > ATOM 60 1HB ALA A 6 1.596 9.691 -1.647 1.00 0.00 H > ATOM 61 2HB ALA A 6 2.640 8.262 -1.459 1.00 0.00 H > ATOM 62 3HB ALA A 6 0.884 8.061 -1.659 1.00 0.00 H > ATOM 63 N ALA A 7 -0.919 8.644 0.579 1.00 0.00 N > ATOM 64 CA ALA A 7 -2.238 9.139 0.958 1.00 0.00 C > ATOM 65 C ALA A 7 -2.270 9.556 2.422 1.00 0.00 C > ATOM 66 O ALA A 7 -2.864 10.575 2.775 1.00 0.00 O > ATOM 67 CB ALA A 7 -3.298 8.082 0.686 1.00 0.00 C > ATOM 68 H ALA A 7 -0.823 7.687 0.272 1.00 0.00 H > ATOM 69 HA ALA A 7 -2.455 10.021 0.354 1.00 0.00 H > ATOM 70 1HB ALA A 7 -4.277 8.466 0.973 1.00 0.00 H > ATOM 71 2HB ALA A 7 -3.303 7.837 -0.376 1.00 0.00 H > ATOM 72 3HB ALA A 7 -3.076 7.187 1.264 1.00 0.00 H > ATOM 73 N ALA A 8 -1.627 8.763 3.273 1.00 0.00 N > ATOM 74 CA ALA A 8 -1.519 9.086 4.690 1.00 0.00 C > ATOM 75 C ALA A 8 -0.754 10.386 4.902 1.00 0.00 C > ATOM 76 O ALA A 8 -1.122 11.204 5.746 1.00 0.00 O > ATOM 77 CB ALA A 8 -0.848 7.948 5.444 1.00 0.00 C > ATOM 78 H ALA A 8 -1.202 7.914 2.928 1.00 0.00 H > ATOM 79 HA ALA A 8 -2.527 9.224 5.084 1.00 0.00 H > ATOM 80 1HB ALA A 8 -0.775 8.204 6.501 1.00 0.00 H > ATOM 81 2HB ALA A 8 -1.438 7.038 5.331 1.00 0.00 H > ATOM 82 3HB ALA A 8 0.151 7.784 5.041 1.00 0.00 H > ATOM 83 N ALA A 9 0.313 10.571 4.133 1.00 0.00 N > ATOM 84 CA ALA A 9 1.091 11.803 4.184 1.00 0.00 C > ATOM 85 C ALA A 9 0.250 13.003 3.772 1.00 0.00 C > ATOM 86 O ALA A 9 0.342 14.074 4.372 1.00 0.00 O > ATOM 87 CB ALA A 9 2.322 11.689 3.297 1.00 0.00 C > ATOM 88 H ALA A 9 0.593 9.839 3.495 1.00 0.00 H > ATOM 89 HA ALA A 9 1.412 11.958 5.214 1.00 0.00 H > ATOM 90 1HB ALA A 9 2.893 12.617 3.346 1.00 0.00 H > ATOM 91 2HB ALA A 9 2.944 10.862 3.640 1.00 0.00 H > ATOM 92 3HB ALA A 9 2.014 11.508 2.268 1.00 0.00 H > ATOM 93 N ALA A 10 -0.571 12.819 2.743 1.00 0.00 N > ATOM 94 CA ALA A 10 -1.482 13.864 2.293 1.00 0.00 C > ATOM 95 C ALA A 10 -2.489 14.222 3.379 1.00 0.00 C > ATOM 96 O ALA A 10 -2.805 15.394 3.584 1.00 0.00 O > ATOM 97 CB ALA A 10 -2.203 13.429 1.026 1.00 0.00 C > ATOM 98 H ALA A 10 -0.563 11.932 2.260 1.00 0.00 H > ATOM 99 HA ALA A 10 -0.894 14.756 2.076 1.00 0.00 H > ATOM 100 1HB ALA A 10 -2.880 14.220 0.702 1.00 0.00 H > ATOM 101 2HB ALA A 10 -1.473 13.233 0.241 1.00 0.00 H > ATOM 102 3HB ALA A 10 -2.774 12.523 1.225 1.00 0.00 H > ATOM 103 N ALA A 11 -2.990 13.205 4.072 1.00 0.00 N > ATOM 104 CA ALA A 11 -3.908 13.415 5.186 1.00 0.00 C > ATOM 105 C ALA A 11 -3.241 14.203 6.307 1.00 0.00 C > ATOM 106 O ALA A 11 -3.856 15.082 6.911 1.00 0.00 O > ATOM 107 CB ALA A 11 -4.420 12.081 5.709 1.00 0.00 C > ATOM 108 H ALA A 11 -2.730 12.262 3.820 1.00 0.00 H > ATOM 109 HA ALA A 11 -4.753 14.001 4.823 1.00 0.00 H > ATOM 110 1HB ALA A 11 -5.104 12.255 6.540 1.00 0.00 H > ATOM 111 2HB ALA A 11 -4.945 11.555 4.911 1.00 0.00 H > ATOM 112 3HB ALA A 11 -3.581 11.478 6.050 1.00 0.00 H > ATOM 113 N ALA A 12 -1.981 13.882 6.580 1.00 0.00 N > ATOM 114 CA ALA A 12 -1.206 14.607 7.580 1.00 0.00 C > ATOM 115 C ALA A 12 -1.034 16.069 7.189 1.00 0.00 C > ATOM 116 O ALA A 12 -1.123 16.962 8.032 1.00 0.00 O > ATOM 117 CB ALA A 12 0.152 13.949 7.777 1.00 0.00 C > ATOM 118 H ALA A 12 -1.549 13.117 6.082 1.00 0.00 H > ATOM 119 HA ALA A 12 -1.754 14.575 8.521 1.00 0.00 H > ATOM 120 1HB ALA A 12 0.719 14.501 8.526 1.00 0.00 H > ATOM 121 2HB ALA A 12 0.012 12.921 8.112 1.00 0.00 H > ATOM 122 3HB ALA A 12 0.697 13.952 6.835 1.00 0.00 H > ATOM 123 N ALA A 13 -0.787 16.309 5.906 1.00 0.00 N > ATOM 124 CA ALA A 13 -0.673 17.667 5.387 1.00 0.00 C > ATOM 125 C ALA A 13 -1.979 18.432 5.557 1.00 0.00 C > ATOM 126 O ALA A 13 -1.977 19.612 5.908 1.00 0.00 O > ATOM 127 CB ALA A 13 -0.261 17.642 3.923 1.00 0.00 C > ATOM 128 H ALA A 13 -0.675 15.530 5.273 1.00 0.00 H > ATOM 129 HA ALA A 13 0.095 18.185 5.962 1.00 0.00 H > ATOM 130 1HB ALA A 13 -0.180 18.663 3.550 1.00 0.00 H > ATOM 131 2HB ALA A 13 0.703 17.143 3.825 1.00 0.00 H > ATOM 132 3HB ALA A 13 -1.009 17.103 3.344 1.00 0.00 H > ATOM 133 N ALA A 14 -3.093 17.754 5.305 1.00 0.00 N > ATOM 134 CA ALA A 14 -4.411 18.346 5.498 1.00 0.00 C > ATOM 135 C ALA A 14 -4.643 18.712 6.959 1.00 0.00 C > ATOM 136 O ALA A 14 -5.203 19.764 7.264 1.00 0.00 O > ATOM 137 CB ALA A 14 -5.496 17.396 5.012 1.00 0.00 C > ATOM 138 H ALA A 14 -3.026 16.803 4.972 1.00 0.00 H > ATOM 139 HA ALA A 14 -4.459 19.265 4.913 1.00 0.00 H > ATOM 140 1HB ALA A 14 -6.474 17.853 5.163 1.00 0.00 H > ATOM 141 2HB ALA A 14 -5.351 17.190 3.952 1.00 0.00 H > ATOM 142 3HB ALA A 14 -5.441 16.465 5.573 1.00 0.00 H > ATOM 143 N ALA A 15 -4.208 17.836 7.858 1.00 0.00 N > ATOM 144 CA ALA A 15 -4.301 18.097 9.290 1.00 0.00 C > ATOM 145 C ALA A 15 -3.478 19.318 9.681 1.00 0.00 C > ATOM 146 O ALA A 15 -3.908 20.134 10.496 1.00 0.00 O > ATOM 147 CB ALA A 15 -3.850 16.879 10.082 1.00 0.00 C > ATOM 148 H ALA A 15 -3.802 16.966 7.543 1.00 0.00 H > ATOM 149 HA ALA A 15 -5.344 18.307 9.529 1.00 0.00 H > ATOM 150 1HB ALA A 15 -3.925 17.089 11.148 1.00 0.00 H > ATOM 151 2HB ALA A 15 -4.486 16.028 9.834 1.00 0.00 H > ATOM 152 3HB ALA A 15 -2.817 16.644 9.830 1.00 0.00 H > ATOM 153 N ALA A 16 -2.291 19.437 9.096 1.00 0.00 N > ATOM 154 CA ALA A 16 -1.435 20.594 9.328 1.00 0.00 C > ATOM 155 C ALA A 16 -2.102 21.877 8.849 1.00 0.00 C > ATOM 156 O ALA A 16 -2.021 22.913 9.508 1.00 0.00 O > ATOM 157 CB ALA A 16 -0.092 20.407 8.638 1.00 0.00 C > ATOM 158 H ALA A 16 -1.973 18.707 8.475 1.00 0.00 H > ATOM 159 HA ALA A 16 -1.271 20.684 10.402 1.00 0.00 H > ATOM 160 1HB ALA A 16 0.536 21.279 8.820 1.00 0.00 H > ATOM 161 2HB ALA A 16 0.399 19.517 9.033 1.00 0.00 H > ATOM 162 3HB ALA A 16 -0.247 20.289 7.567 1.00 0.00 H > ATOM 163 N ALA A 17 -2.760 21.801 7.697 1.00 0.00 N > ATOM 164 CA ALA A 17 -3.503 22.936 7.164 1.00 0.00 C > ATOM 165 C ALA A 17 -4.637 23.341 8.098 1.00 0.00 C > ATOM 166 O ALA A 17 -4.884 24.528 8.311 1.00 0.00 O > ATOM 167 CB ALA A 17 -4.049 22.610 5.781 1.00 0.00 C > ATOM 168 H ALA A 17 -2.746 20.935 7.178 1.00 0.00 H > ATOM 169 HA ALA A 17 -2.819 23.781 7.083 1.00 0.00 H > ATOM 170 1HB ALA A 17 -4.601 23.467 5.396 1.00 0.00 H > ATOM 171 2HB ALA A 17 -3.222 22.379 5.109 1.00 0.00 H > ATOM 172 3HB ALA A 17 -4.713 21.750 5.846 1.00 0.00 H > ATOM 173 N ALA A 18 -5.322 22.348 8.653 1.00 0.00 N > ATOM 174 CA ALA A 18 -6.385 22.597 9.619 1.00 0.00 C > ATOM 175 C ALA A 18 -5.845 23.284 10.867 1.00 0.00 C > ATOM 176 O ALA A 18 -6.476 24.191 11.411 1.00 0.00 O > ATOM 177 CB ALA A 18 -7.079 21.295 9.992 1.00 0.00 C > ATOM 178 H ALA A 18 -5.102 21.395 8.399 1.00 0.00 H > ATOM 179 HA ALA A 18 -7.112 23.265 9.159 1.00 0.00 H > ATOM 180 1HB ALA A 18 -7.870 21.497 10.714 1.00 0.00 H > ATOM 181 2HB ALA A 18 -7.511 20.844 9.098 1.00 0.00 H > ATOM 182 3HB ALA A 18 -6.355 20.609 10.429 1.00 0.00 H > ATOM 183 N ALA A 19 -4.673 22.847 11.316 1.00 0.00 N > ATOM 184 CA ALA A 19 -4.012 23.466 12.459 1.00 0.00 C > ATOM 185 C ALA A 19 -3.661 24.920 12.171 1.00 0.00 C > ATOM 186 O ALA A 19 -3.807 25.787 13.033 1.00 0.00 O > ATOM 187 CB ALA A 19 -2.761 22.685 12.834 1.00 0.00 C > ATOM 188 H ALA A 19 -4.229 22.066 10.855 1.00 0.00 H > ATOM 189 HA ALA A 19 -4.704 23.450 13.301 1.00 0.00 H > ATOM 190 1HB ALA A 19 -2.278 23.159 13.689 1.00 0.00 H > ATOM 191 2HB ALA A 19 -3.035 21.662 13.094 1.00 0.00 H > ATOM 192 3HB ALA A 19 -2.073 22.673 11.990 1.00 0.00 H > ATOM 193 N ALA A 20 -3.197 25.182 10.954 1.00 0.00 N > ATOM 194 CA ALA A 20 -2.890 26.542 10.526 1.00 0.00 C > ATOM 195 C ALA A 20 -4.141 27.411 10.515 1.00 0.00 C > ATOM 196 O ALA A 20 -4.096 28.584 10.885 1.00 0.00 O > ATOM 197 CB ALA A 20 -2.241 26.531 9.150 1.00 0.00 C > ATOM 198 H ALA A 20 -3.053 24.419 10.307 1.00 0.00 H > ATOM 199 HA ALA A 20 -2.191 26.972 11.243 1.00 0.00 H > ATOM 200 1HB ALA A 20 -2.018 27.553 8.845 1.00 0.00 H > ATOM 201 2HB ALA A 20 -1.317 25.954 9.188 1.00 0.00 H > ATOM 202 3HB ALA A 20 -2.921 26.079 8.431 1.00 0.00 H > ATOM 203 N ALA A 21 -5.256 26.829 10.088 1.00 0.00 N > ATOM 204 CA ALA A 21 -6.537 27.526 10.097 1.00 0.00 C > ATOM 205 C ALA A 21 -6.976 27.852 11.519 1.00 0.00 C > ATOM 206 O ALA A 21 -7.503 28.933 11.783 1.00 0.00 O > ATOM 207 CB ALA A 21 -7.598 26.693 9.394 1.00 0.00 C > ATOM 208 H ALA A 21 -5.216 25.878 9.748 1.00 0.00 H > ATOM 209 HA ALA A 21 -6.414 28.467 9.561 1.00 0.00 H > ATOM 210 1HB ALA A 21 -8.549 27.227 9.409 1.00 0.00 H > ATOM 211 2HB ALA A 21 -7.297 26.517 8.361 1.00 0.00 H > ATOM 212 3HB ALA A 21 -7.710 25.739 9.906 1.00 0.00 H > ATOM 213 N ALA A 22 -6.755 26.912 12.431 1.00 0.00 N > ATOM 214 CA ALA A 22 -7.112 27.105 13.832 1.00 0.00 C > ATOM 215 C ALA A 22 -6.268 28.200 14.470 1.00 0.00 C > ATOM 216 O ALA A 22 -6.789 29.078 15.157 1.00 0.00 O > ATOM 217 CB ALA A 22 -6.957 25.801 14.602 1.00 0.00 C > ATOM 218 H ALA A 22 -6.329 26.041 12.148 1.00 0.00 H > ATOM 219 HA ALA A 22 -8.155 27.419 13.875 1.00 0.00 H > ATOM 220 1HB ALA A 22 -7.228 25.962 15.646 1.00 0.00 H > ATOM 221 2HB ALA A 22 -7.611 25.044 14.170 1.00 0.00 H > ATOM 222 3HB ALA A 22 -5.924 25.465 14.543 1.00 0.00 H > ATOM 223 N ALA A 23 -4.961 28.143 14.238 1.00 0.00 N > ATOM 224 CA ALA A 23 -4.032 29.086 14.851 1.00 0.00 C > ATOM 225 C ALA A 23 -2.592 28.769 14.466 1.00 0.00 C > ATOM 226 O ALA A 23 -2.094 29.245 13.446 1.00 0.00 O > ATOM 227 CB ALA A 23 -4.190 29.076 16.364 1.00 0.00 C > ATOM 228 H ALA A 23 -4.601 27.429 13.621 1.00 0.00 H > ATOM 229 HA ALA A 23 -4.266 30.083 14.478 1.00 0.00 H > ATOM 230 1HB ALA A 23 -3.490 29.784 16.808 1.00 0.00 H > ATOM 231 2HB ALA A 23 -5.209 29.361 16.626 1.00 0.00 H > ATOM 232 3HB ALA A 23 -3.984 28.077 16.745 1.00 0.00 H > ATOM 233 N ALA A 24 -1.929 27.964 15.289 1.00 0.00 N > ATOM 234 CA ALA A 24 -0.539 27.598 15.046 1.00 0.00 C > ATOM 235 C ALA A 24 -0.152 26.352 15.833 1.00 0.00 C > ATOM 236 O ALA A 24 -0.688 26.096 16.911 1.00 0.00 O > ATOM 237 OXT ALA A 24 0.683 25.606 15.403 1.00 0.00 O > ATOM 238 CB ALA A 24 0.384 28.754 15.401 1.00 0.00 C > ATOM 239 H ALA A 24 -2.399 27.597 16.104 1.00 0.00 H > ATOM 240 HA ALA A 24 -0.429 27.371 13.986 1.00 0.00 H > ATOM 241 1HB ALA A 24 1.418 28.465 15.214 1.00 0.00 H > ATOM 242 2HB ALA A 24 0.133 29.621 14.789 1.00 0.00 H > ATOM 243 3HB ALA A 24 0.263 29.007 16.453 1.00 0.00 H 526,550c526,550 < pose -75.5554 6.93538 43.2454 0.02242 -3.27776 0 -16.6467 0 0 0 0 -3.4601 1.43196 0 -6.17773 0 18.5698 -34.9127 < ALA:NtermProteinFull_1 -1.82913 0.18709 1.4609 0.00105 0.4551 0 0 0 0 0 0 0 0.05555 0 0 0 0.77374 1.1043 < ALA_2 -2.06571 0.2314 1.23926 0.00093 0.31746 0 0 0 0 0 0 -0.23685 0.01271 0 -0.23263 0 0.77374 0.04031 < ALA_3 -2.56502 0.24627 1.57959 0.00093 0.10683 0 0 0 0 0 0 -0.24573 0.05364 0 -0.23605 0 0.77374 -0.28579 < ALA_4 -3.29753 0.28868 1.99355 0.00093 0.05176 0 0 0 0 0 0 -0.22161 0.09011 0 -0.2127 0 0.77374 -0.53307 < ALA_5 -3.62043 0.26473 1.99184 0.00093 -0.2032 0 0 0 0 0 0 -0.22482 0.07652 0 -0.23176 0 0.77374 -1.17246 < ALA_6 -3.6846 0.2853 2.03562 0.00093 -0.28366 0 0 0 0 0 0 -0.21783 0.07271 0 -0.22788 0 0.77374 -1.24568 < ALA_7 -3.69034 0.28321 2.04164 0.00093 -0.27009 0 0 0 0 0 0 -0.2205 0.07057 0 -0.23072 0 0.77374 -1.24155 < ALA_8 -3.69291 0.28774 2.04539 0.00093 -0.28087 0 0 0 0 0 0 -0.21968 0.06953 0 -0.23004 0 0.77374 -1.24619 < ALA_9 -3.68998 0.2871 2.04543 0.00093 -0.27883 0 0 0 0 0 0 -0.21981 0.0704 0 -0.22999 0 0.77374 -1.24102 < ALA_10 -3.68833 0.28671 2.04393 0.00093 -0.27962 0 0 0 0 0 0 -0.22007 0.07048 0 -0.23009 0 0.77374 -1.24232 < ALA_11 -3.68963 0.28719 2.04502 0.00093 -0.28033 0 0 0 0 0 0 -0.21961 0.06914 0 -0.23 0 0.77374 -1.24356 < ALA_12 -3.68863 0.28633 2.04402 0.00093 -0.28005 0 0 0 0 0 0 -0.22074 0.07067 0 -0.23016 0 0.77374 -1.24389 < ALA_13 -3.68815 0.28636 2.04356 0.00093 -0.27973 0 0 0 0 0 0 -0.2205 0.06977 0 -0.23009 0 0.77374 -1.24412 < ALA_14 -3.68833 0.28598 2.04402 0.00093 -0.28026 0 0 0 0 0 0 -0.22092 0.07148 0 -0.22991 0 0.77374 -1.24327 < ALA_15 -3.68979 0.28716 2.04462 0.00093 -0.27937 0 0 0 0 0 0 -0.22016 0.07024 0 -0.23 0 0.77374 -1.24263 < ALA_16 -3.68898 0.2866 2.04463 0.00093 -0.27819 0 0 0 0 0 0 -0.21954 0.07096 0 -0.22998 0 0.77374 -1.23984 < ALA_17 -3.69306 0.28575 2.04683 0.00093 -0.27262 0 0 0 0 0 0 -0.21954 0.07056 0 -0.22988 0 0.77374 -1.23729 < ALA_18 -3.703 0.29149 2.0556 0.00093 -0.27757 0 0 0 0 0 0 -0.21968 0.06957 0 -0.23051 0 0.77374 -1.23942 < ALA_19 -3.97442 0.27751 2.31393 0.00093 -0.28752 0 0 0 0 0 0 -0.22415 0.0645 0 -0.23109 0 0.77374 -1.28658 < ALA_20 -3.24865 0.28518 1.85822 0.00093 0.04196 0 0 0 0 0 0 -0.24844 0.07679 0 -0.23259 0 0.77374 -0.69286 < ALA_21 -2.41314 0.21821 1.38396 0.00093 0.05281 0 0 0 0 0 0 -0.22418 0.00363 0 -0.21603 0 0.77374 -0.42006 < ALA_22 -2.08737 0.43618 1.11413 0.0009 -0.16212 0 0 0 0 0 0 -0.08343 0.078 0 -0.14011 0 0.77374 -0.07008 < ALA_23 -1.86461 0.58479 1.20393 0.00079 -0.12391 0 0 0 0 0 0 1.10769 0.00445 0 -1.45552 0 0.77374 0.23134 < ALA:CtermProteinFull_24 -0.61365 0.18844 0.52581 0.00111 0.09424 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.96969 --- > pose -75.7883 7.44072 43.4172 0.02238 -3.47209 0 -16.6264 0 0 0 0 -3.45519 1.42879 0 -6.16659 0 18.5698 -34.6297 > ALA:NtermProteinFull_1 -1.93753 0.43933 1.54374 0.00101 0.35483 0 0 0 0 0 0 0 0.04257 0 0 0 0.77374 1.21769 > ALA_2 -2.07066 0.48979 1.15206 0.00093 0.19334 0 0 0 0 0 0 -0.22723 0.01873 0 -0.2209 0 0.77374 0.1098 > ALA_3 -2.54938 0.23223 1.513 0.00094 0.08164 0 0 0 0 0 0 -0.25184 0.05592 0 -0.23666 0 0.77374 -0.38041 > ALA_4 -3.4107 0.29823 2.21678 0.00092 0.10374 0 0 0 0 0 0 -0.21756 0.0918 0 -0.21223 0 0.77374 -0.35528 > ALA_5 -3.63224 0.26223 2.00683 0.00093 -0.2027 0 0 0 0 0 0 -0.22628 0.07616 0 -0.23221 0 0.77374 -1.17353 > ALA_6 -3.68944 0.28704 2.03637 0.00093 -0.28056 0 0 0 0 0 0 -0.21695 0.07241 0 -0.22789 0 0.77374 -1.24434 > ALA_7 -3.68988 0.28334 2.0426 0.00093 -0.27202 0 0 0 0 0 0 -0.22053 0.07039 0 -0.23077 0 0.77374 -1.24219 > ALA_8 -3.69316 0.28778 2.04502 0.00093 -0.27974 0 0 0 0 0 0 -0.21961 0.07029 0 -0.22991 0 0.77374 -1.24465 > ALA_9 -3.68978 0.28658 2.04518 0.00093 -0.27943 0 0 0 0 0 0 -0.22101 0.06978 0 -0.23054 0 0.77374 -1.24456 > ALA_10 -3.68971 0.28799 2.04486 0.00093 -0.27988 0 0 0 0 0 0 -0.2197 0.07083 0 -0.22959 0 0.77374 -1.24052 > ALA_11 -3.68883 0.28575 2.0442 0.00093 -0.28016 0 0 0 0 0 0 -0.22095 0.07052 0 -0.23032 0 0.77374 -1.24512 > ALA_12 -3.68884 0.28687 2.04382 0.00093 -0.27979 0 0 0 0 0 0 -0.22055 0.07112 0 -0.23019 0 0.77374 -1.24289 > ALA_13 -3.6896 0.28726 2.04484 0.00093 -0.27987 0 0 0 0 0 0 -0.22005 0.06928 0 -0.22978 0 0.77374 -1.24324 > ALA_14 -3.68891 0.28645 2.04377 0.00093 -0.27975 0 0 0 0 0 0 -0.22118 0.07241 0 -0.23028 0 0.77374 -1.24281 > ALA_15 -3.6895 0.28714 2.04458 0.00093 -0.27921 0 0 0 0 0 0 -0.21939 0.0702 0 -0.2298 0 0.77374 -1.24131 > ALA_16 -3.68831 0.28578 2.04424 0.00093 -0.27789 0 0 0 0 0 0 -0.22074 0.07212 0 -0.23033 0 0.77374 -1.24046 > ALA_17 -3.6949 0.28803 2.04839 0.00093 -0.27356 0 0 0 0 0 0 -0.21724 0.06762 0 -0.22934 0 0.77374 -1.23633 > ALA_18 -3.69879 0.28822 2.05288 0.00093 -0.27726 0 0 0 0 0 0 -0.22169 0.06812 0 -0.23122 0 0.77374 -1.24506 > ALA_19 -3.97639 0.27807 2.31527 0.00093 -0.28668 0 0 0 0 0 0 -0.22361 0.06634 0 -0.23023 0 0.77374 -1.28257 > ALA_20 -3.24908 0.28446 1.85897 0.00093 0.04166 0 0 0 0 0 0 -0.24834 0.07516 0 -0.23285 0 0.77374 -0.69535 > ALA_21 -2.41322 0.21777 1.3834 0.00093 0.05265 0 0 0 0 0 0 -0.22477 0.00409 0 -0.21621 0 0.77374 -0.42162 > ALA_22 -2.08751 0.43666 1.11424 0.0009 -0.16202 0 0 0 0 0 0 -0.08359 0.07841 0 -0.13988 0 0.77374 -0.06905 > ALA_23 -1.86657 0.58554 1.205 0.00079 -0.12405 0 0 0 0 0 0 1.10762 0.00454 0 -1.45547 0 0.77374 0.23115 > ALA:CtermProteinFull_24 -0.61539 0.18816 0.52716 0.00111 0.0946 0 0 0 0 0 0 0 0 0 0 0 0.77374 0.96937 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0015.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0015.pdb 13c13 < ATOM 4 O ALA A 1 2.528 1.895 1.010 1.00 0.00 O --- > ATOM 4 O ALA A 1 2.494 1.908 1.021 1.00 0.00 O 22,252c22,252 < ATOM 13 N ALA A 2 1.893 2.094 -1.139 1.00 0.00 N < ATOM 14 CA ALA A 2 2.436 3.439 -1.292 1.00 0.00 C < ATOM 15 C ALA A 2 1.760 4.417 -0.340 1.00 0.00 C < ATOM 16 O ALA A 2 2.419 5.257 0.272 1.00 0.00 O < ATOM 17 CB ALA A 2 2.284 3.911 -2.731 1.00 0.00 C < ATOM 18 H ALA A 2 1.417 1.664 -1.919 1.00 0.00 H < ATOM 19 HA ALA A 2 3.496 3.407 -1.041 1.00 0.00 H < ATOM 20 1HB ALA A 2 2.694 4.916 -2.829 1.00 0.00 H < ATOM 21 2HB ALA A 2 2.822 3.233 -3.395 1.00 0.00 H < ATOM 22 3HB ALA A 2 1.229 3.921 -3.001 1.00 0.00 H < ATOM 23 N ALA A 3 0.442 4.303 -0.220 1.00 0.00 N < ATOM 24 CA ALA A 3 -0.321 5.153 0.687 1.00 0.00 C < ATOM 25 C ALA A 3 0.055 4.886 2.139 1.00 0.00 C < ATOM 26 O ALA A 3 0.093 5.804 2.959 1.00 0.00 O < ATOM 27 CB ALA A 3 -1.814 4.943 0.479 1.00 0.00 C < ATOM 28 H ALA A 3 -0.044 3.611 -0.771 1.00 0.00 H < ATOM 29 HA ALA A 3 -0.076 6.192 0.464 1.00 0.00 H < ATOM 30 1HB ALA A 3 -2.370 5.584 1.163 1.00 0.00 H < ATOM 31 2HB ALA A 3 -2.077 5.194 -0.548 1.00 0.00 H < ATOM 32 3HB ALA A 3 -2.065 3.902 0.674 1.00 0.00 H < ATOM 33 N ALA A 4 0.332 3.625 2.451 1.00 0.00 N < ATOM 34 CA ALA A 4 0.765 3.244 3.790 1.00 0.00 C < ATOM 35 C ALA A 4 2.092 3.901 4.147 1.00 0.00 C < ATOM 36 O ALA A 4 2.301 4.322 5.285 1.00 0.00 O < ATOM 37 CB ALA A 4 0.878 1.731 3.900 1.00 0.00 C < ATOM 38 H ALA A 4 0.240 2.911 1.742 1.00 0.00 H < ATOM 39 HA ALA A 4 0.017 3.595 4.500 1.00 0.00 H < ATOM 40 1HB ALA A 4 1.203 1.462 4.905 1.00 0.00 H < ATOM 41 2HB ALA A 4 -0.093 1.278 3.699 1.00 0.00 H < ATOM 42 3HB ALA A 4 1.605 1.367 3.175 1.00 0.00 H < ATOM 43 N ALA A 5 2.987 3.987 3.168 1.00 0.00 N < ATOM 44 CA ALA A 5 4.253 4.687 3.347 1.00 0.00 C < ATOM 45 C ALA A 5 4.039 6.192 3.454 1.00 0.00 C < ATOM 46 O ALA A 5 4.608 6.848 4.326 1.00 0.00 O < ATOM 47 CB ALA A 5 5.201 4.368 2.200 1.00 0.00 C < ATOM 48 H ALA A 5 2.785 3.555 2.278 1.00 0.00 H < ATOM 49 HA ALA A 5 4.700 4.346 4.280 1.00 0.00 H < ATOM 50 1HB ALA A 5 6.142 4.899 2.348 1.00 0.00 H < ATOM 51 2HB ALA A 5 5.390 3.295 2.172 1.00 0.00 H < ATOM 52 3HB ALA A 5 4.752 4.681 1.259 1.00 0.00 H < ATOM 53 N ALA A 6 3.217 6.733 2.562 1.00 0.00 N < ATOM 54 CA ALA A 6 2.962 8.168 2.526 1.00 0.00 C < ATOM 55 C ALA A 6 2.229 8.628 3.779 1.00 0.00 C < ATOM 56 O ALA A 6 2.800 9.314 4.627 1.00 0.00 O < ATOM 57 CB ALA A 6 2.165 8.533 1.282 1.00 0.00 C < ATOM 58 H ALA A 6 2.757 6.134 1.891 1.00 0.00 H < ATOM 59 HA ALA A 6 3.923 8.682 2.493 1.00 0.00 H < ATOM 60 1HB ALA A 6 1.982 9.608 1.270 1.00 0.00 H < ATOM 61 2HB ALA A 6 2.728 8.251 0.393 1.00 0.00 H < ATOM 62 3HB ALA A 6 1.213 8.004 1.292 1.00 0.00 H < ATOM 63 N ALA A 7 0.961 8.247 3.891 1.00 0.00 N < ATOM 64 CA ALA A 7 0.113 8.717 4.979 1.00 0.00 C < ATOM 65 C ALA A 7 0.423 7.981 6.276 1.00 0.00 C < ATOM 66 O ALA A 7 0.530 8.594 7.339 1.00 0.00 O < ATOM 67 CB ALA A 7 -1.356 8.551 4.616 1.00 0.00 C < ATOM 68 H ALA A 7 0.575 7.616 3.203 1.00 0.00 H < ATOM 69 HA ALA A 7 0.320 9.775 5.138 1.00 0.00 H < ATOM 70 1HB ALA A 7 -1.977 8.907 5.439 1.00 0.00 H < ATOM 71 2HB ALA A 7 -1.576 9.130 3.719 1.00 0.00 H < ATOM 72 3HB ALA A 7 -1.568 7.500 4.430 1.00 0.00 H < ATOM 73 N ALA A 8 0.568 6.664 6.183 1.00 0.00 N < ATOM 74 CA ALA A 8 0.799 5.834 7.359 1.00 0.00 C < ATOM 75 C ALA A 8 2.266 5.441 7.477 1.00 0.00 C < ATOM 76 O ALA A 8 2.940 5.803 8.442 1.00 0.00 O < ATOM 77 CB ALA A 8 -0.078 4.591 7.312 1.00 0.00 C < ATOM 78 H ALA A 8 0.516 6.226 5.275 1.00 0.00 H < ATOM 79 HA ALA A 8 0.538 6.417 8.242 1.00 0.00 H < ATOM 80 1HB ALA A 8 0.106 3.981 8.196 1.00 0.00 H < ATOM 81 2HB ALA A 8 -1.127 4.887 7.287 1.00 0.00 H < ATOM 82 3HB ALA A 8 0.157 4.014 6.419 1.00 0.00 H < ATOM 83 N ALA A 9 2.756 4.700 6.489 1.00 0.00 N < ATOM 84 CA ALA A 9 4.127 4.204 6.510 1.00 0.00 C < ATOM 85 C ALA A 9 5.129 5.351 6.476 1.00 0.00 C < ATOM 86 O ALA A 9 5.820 5.614 7.460 1.00 0.00 O < ATOM 87 CB ALA A 9 4.366 3.258 5.343 1.00 0.00 C < ATOM 88 H ALA A 9 2.164 4.474 5.703 1.00 0.00 H < ATOM 89 HA ALA A 9 4.275 3.659 7.443 1.00 0.00 H < ATOM 90 1HB ALA A 9 5.394 2.896 5.373 1.00 0.00 H < ATOM 91 2HB ALA A 9 3.682 2.412 5.414 1.00 0.00 H < ATOM 92 3HB ALA A 9 4.195 3.786 4.406 1.00 0.00 H < ATOM 93 N ALA A 10 5.202 6.032 5.337 1.00 0.00 N < ATOM 94 CA ALA A 10 6.122 7.151 5.172 1.00 0.00 C < ATOM 95 C ALA A 10 5.769 8.297 6.111 1.00 0.00 C < ATOM 96 O ALA A 10 6.503 8.586 7.056 1.00 0.00 O < ATOM 97 CB ALA A 10 6.118 7.631 3.727 1.00 0.00 C < ATOM 98 H ALA A 10 4.606 5.767 4.566 1.00 0.00 H < ATOM 99 HA ALA A 10 7.124 6.807 5.426 1.00 0.00 H < ATOM 100 1HB ALA A 10 6.809 8.467 3.620 1.00 0.00 H < ATOM 101 2HB ALA A 10 6.428 6.816 3.073 1.00 0.00 H < ATOM 102 3HB ALA A 10 5.114 7.953 3.454 1.00 0.00 H < ATOM 103 N ALA A 11 4.641 8.947 5.846 1.00 0.00 N < ATOM 104 CA ALA A 11 4.172 10.042 6.687 1.00 0.00 C < ATOM 105 C ALA A 11 3.154 9.552 7.709 1.00 0.00 C < ATOM 106 O ALA A 11 3.492 9.303 8.866 1.00 0.00 O < ATOM 107 CB ALA A 11 3.572 11.148 5.832 1.00 0.00 C < ATOM 108 H ALA A 11 4.095 8.677 5.040 1.00 0.00 H < ATOM 109 HA ALA A 11 5.027 10.441 7.232 1.00 0.00 H < ATOM 110 1HB ALA A 11 3.226 11.958 6.474 1.00 0.00 H < ATOM 111 2HB ALA A 11 4.329 11.528 5.145 1.00 0.00 H < ATOM 112 3HB ALA A 11 2.733 10.753 5.262 1.00 0.00 H < ATOM 113 N ALA A 12 1.905 9.417 7.275 1.00 0.00 N < ATOM 114 CA ALA A 12 0.839 8.939 8.147 1.00 0.00 C < ATOM 115 C ALA A 12 1.100 7.510 8.604 1.00 0.00 C < ATOM 116 O ALA A 12 0.715 7.120 9.707 1.00 0.00 O < ATOM 117 CB ALA A 12 -0.505 9.030 7.439 1.00 0.00 C < ATOM 118 H ALA A 12 1.689 9.651 6.317 1.00 0.00 H < ATOM 119 HA ALA A 12 0.815 9.574 9.032 1.00 0.00 H < ATOM 120 1HB ALA A 12 -1.291 8.670 8.102 1.00 0.00 H < ATOM 121 2HB ALA A 12 -0.705 10.068 7.169 1.00 0.00 H < ATOM 122 3HB ALA A 12 -0.483 8.420 6.537 1.00 0.00 H < ATOM 123 N ALA A 13 1.756 6.731 7.750 1.00 0.00 N < ATOM 124 CA ALA A 13 2.088 5.349 8.073 1.00 0.00 C < ATOM 125 C ALA A 13 3.099 5.275 9.210 1.00 0.00 C < ATOM 126 O ALA A 13 3.026 4.392 10.063 1.00 0.00 O < ATOM 127 CB ALA A 13 2.621 4.630 6.843 1.00 0.00 C < ATOM 128 H ALA A 13 2.033 7.107 6.855 1.00 0.00 H < ATOM 129 HA ALA A 13 1.176 4.851 8.405 1.00 0.00 H < ATOM 130 1HB ALA A 13 2.864 3.599 7.100 1.00 0.00 H < ATOM 131 2HB ALA A 13 1.864 4.640 6.058 1.00 0.00 H < ATOM 132 3HB ALA A 13 3.518 5.136 6.487 1.00 0.00 H < ATOM 133 N ALA A 14 4.044 6.210 9.215 1.00 0.00 N < ATOM 134 CA ALA A 14 5.148 6.178 10.167 1.00 0.00 C < ATOM 135 C ALA A 14 4.918 7.160 11.309 1.00 0.00 C < ATOM 136 O ALA A 14 4.778 6.762 12.465 1.00 0.00 O < ATOM 137 CB ALA A 14 6.463 6.482 9.465 1.00 0.00 C < ATOM 138 H ALA A 14 3.997 6.961 8.541 1.00 0.00 H < ATOM 139 HA ALA A 14 5.198 5.176 10.594 1.00 0.00 H < ATOM 140 1HB ALA A 14 7.277 6.454 10.189 1.00 0.00 H < ATOM 141 2HB ALA A 14 6.642 5.736 8.690 1.00 0.00 H < ATOM 142 3HB ALA A 14 6.413 7.471 9.012 1.00 0.00 H < ATOM 143 N ALA A 15 4.880 8.446 10.977 1.00 0.00 N < ATOM 144 CA ALA A 15 4.799 9.496 11.987 1.00 0.00 C < ATOM 145 C ALA A 15 3.494 9.407 12.769 1.00 0.00 C < ATOM 146 O ALA A 15 3.480 9.560 13.990 1.00 0.00 O < ATOM 147 CB ALA A 15 4.935 10.866 11.339 1.00 0.00 C < ATOM 148 H ALA A 15 4.909 8.704 10.001 1.00 0.00 H < ATOM 149 HA ALA A 15 5.620 9.354 12.689 1.00 0.00 H < ATOM 150 1HB ALA A 15 4.872 11.639 12.105 1.00 0.00 H < ATOM 151 2HB ALA A 15 5.898 10.935 10.832 1.00 0.00 H < ATOM 152 3HB ALA A 15 4.134 11.007 10.615 1.00 0.00 H < ATOM 153 N ALA A 16 2.400 9.160 12.058 1.00 0.00 N < ATOM 154 CA ALA A 16 1.085 9.073 12.681 1.00 0.00 C < ATOM 155 C ALA A 16 0.875 7.715 13.338 1.00 0.00 C < ATOM 156 O ALA A 16 0.687 7.624 14.551 1.00 0.00 O < ATOM 157 CB ALA A 16 -0.007 9.338 11.654 1.00 0.00 C < ATOM 158 H ALA A 16 2.481 9.028 11.059 1.00 0.00 H < ATOM 159 HA ALA A 16 1.028 9.833 13.460 1.00 0.00 H < ATOM 160 1HB ALA A 16 -0.983 9.270 12.135 1.00 0.00 H < ATOM 161 2HB ALA A 16 0.122 10.336 11.235 1.00 0.00 H < ATOM 162 3HB ALA A 16 0.057 8.599 10.857 1.00 0.00 H < ATOM 163 N ALA A 17 0.908 6.661 12.530 1.00 0.00 N < ATOM 164 CA ALA A 17 0.686 5.308 13.026 1.00 0.00 C < ATOM 165 C ALA A 17 1.807 4.874 13.962 1.00 0.00 C < ATOM 166 O ALA A 17 1.614 4.773 15.173 1.00 0.00 O < ATOM 167 CB ALA A 17 0.558 4.332 11.865 1.00 0.00 C < ATOM 168 H ALA A 17 1.091 6.800 11.546 1.00 0.00 H < ATOM 169 HA ALA A 17 -0.244 5.304 13.595 1.00 0.00 H < ATOM 170 1HB ALA A 17 0.393 3.326 12.252 1.00 0.00 H < ATOM 171 2HB ALA A 17 -0.284 4.622 11.237 1.00 0.00 H < ATOM 172 3HB ALA A 17 1.473 4.348 11.275 1.00 0.00 H < ATOM 173 N ALA A 18 2.980 4.617 13.392 1.00 0.00 N < ATOM 174 CA ALA A 18 4.121 4.146 14.168 1.00 0.00 C < ATOM 175 C ALA A 18 4.590 5.204 15.157 1.00 0.00 C < ATOM 176 O ALA A 18 4.396 5.068 16.365 1.00 0.00 O < ATOM 177 CB ALA A 18 5.261 3.744 13.243 1.00 0.00 C < ATOM 178 H ALA A 18 3.084 4.753 12.397 1.00 0.00 H < ATOM 179 HA ALA A 18 3.805 3.272 14.738 1.00 0.00 H < ATOM 180 1HB ALA A 18 6.105 3.394 13.837 1.00 0.00 H < ATOM 181 2HB ALA A 18 4.927 2.945 12.580 1.00 0.00 H < ATOM 182 3HB ALA A 18 5.567 4.604 12.649 1.00 0.00 H < ATOM 183 N ALA A 19 5.208 6.260 14.638 1.00 0.00 N < ATOM 184 CA ALA A 19 5.726 7.334 15.477 1.00 0.00 C < ATOM 185 C ALA A 19 4.733 8.485 15.574 1.00 0.00 C < ATOM 186 O ALA A 19 4.652 9.163 16.598 1.00 0.00 O < ATOM 187 CB ALA A 19 7.060 7.830 14.939 1.00 0.00 C < ATOM 188 H ALA A 19 5.322 6.319 13.636 1.00 0.00 H < ATOM 189 HA ALA A 19 5.876 6.937 16.481 1.00 0.00 H < ATOM 190 1HB ALA A 19 7.434 8.632 15.576 1.00 0.00 H < ATOM 191 2HB ALA A 19 7.777 7.009 14.931 1.00 0.00 H < ATOM 192 3HB ALA A 19 6.927 8.205 13.926 1.00 0.00 H < ATOM 193 N ALA A 20 3.978 8.700 14.502 1.00 0.00 N < ATOM 194 CA ALA A 20 3.040 9.814 14.436 1.00 0.00 C < ATOM 195 C ALA A 20 1.962 9.689 15.506 1.00 0.00 C < ATOM 196 O ALA A 20 1.548 10.683 16.102 1.00 0.00 O < ATOM 197 CB ALA A 20 2.407 9.893 13.055 1.00 0.00 C < ATOM 198 H ALA A 20 4.057 8.076 13.711 1.00 0.00 H < ATOM 199 HA ALA A 20 3.592 10.734 14.625 1.00 0.00 H < ATOM 200 1HB ALA A 20 1.708 10.729 13.022 1.00 0.00 H < ATOM 201 2HB ALA A 20 3.185 10.041 12.306 1.00 0.00 H < ATOM 202 3HB ALA A 20 1.874 8.967 12.846 1.00 0.00 H < ATOM 203 N ALA A 21 1.511 8.462 15.744 1.00 0.00 N < ATOM 204 CA ALA A 21 0.483 8.205 16.746 1.00 0.00 C < ATOM 205 C ALA A 21 1.040 7.399 17.912 1.00 0.00 C < ATOM 206 O ALA A 21 0.836 7.749 19.075 1.00 0.00 O < ATOM 207 CB ALA A 21 -0.698 7.479 16.118 1.00 0.00 C < ATOM 208 H ALA A 21 1.891 7.688 15.218 1.00 0.00 H < ATOM 209 HA ALA A 21 0.142 9.164 17.135 1.00 0.00 H < ATOM 210 1HB ALA A 21 -1.457 7.294 16.878 1.00 0.00 H < ATOM 211 2HB ALA A 21 -1.122 8.094 15.323 1.00 0.00 H < ATOM 212 3HB ALA A 21 -0.363 6.530 15.702 1.00 0.00 H < ATOM 213 N ALA A 22 1.744 6.317 17.595 1.00 0.00 N < ATOM 214 CA ALA A 22 2.355 5.475 18.616 1.00 0.00 C < ATOM 215 C ALA A 22 3.805 5.157 18.272 1.00 0.00 C < ATOM 216 O ALA A 22 4.720 5.504 19.018 1.00 0.00 O < ATOM 217 CB ALA A 22 1.559 4.190 18.789 1.00 0.00 C < ATOM 218 H ALA A 22 1.858 6.072 16.622 1.00 0.00 H < ATOM 219 HA ALA A 22 2.348 6.024 19.557 1.00 0.00 H < ATOM 220 1HB ALA A 22 2.028 3.571 19.555 1.00 0.00 H < ATOM 221 2HB ALA A 22 0.540 4.431 19.092 1.00 0.00 H < ATOM 222 3HB ALA A 22 1.537 3.645 17.847 1.00 0.00 H < ATOM 223 N ALA A 23 4.007 4.495 17.138 1.00 0.00 N < ATOM 224 CA ALA A 23 5.347 4.142 16.685 1.00 0.00 C < ATOM 225 C ALA A 23 6.021 5.317 15.989 1.00 0.00 C < ATOM 226 O ALA A 23 7.239 5.330 15.810 1.00 0.00 O < ATOM 227 CB ALA A 23 5.293 2.938 15.757 1.00 0.00 C < ATOM 228 H ALA A 23 3.212 4.229 16.575 1.00 0.00 H < ATOM 229 HA ALA A 23 5.944 3.885 17.561 1.00 0.00 H < ATOM 230 1HB ALA A 23 6.301 2.686 15.427 1.00 0.00 H < ATOM 231 2HB ALA A 23 4.862 2.088 16.287 1.00 0.00 H < ATOM 232 3HB ALA A 23 4.677 3.174 14.890 1.00 0.00 H < ATOM 233 N ALA A 24 5.222 6.304 15.599 1.00 0.00 N < ATOM 234 CA ALA A 24 5.741 7.490 14.929 1.00 0.00 C < ATOM 235 C ALA A 24 4.743 8.640 14.992 1.00 0.00 C < ATOM 236 O ALA A 24 3.532 8.422 15.030 1.00 0.00 O < ATOM 237 OXT ALA A 24 5.135 9.774 15.005 1.00 0.00 O < ATOM 238 CB ALA A 24 6.089 7.171 13.482 1.00 0.00 C < ATOM 239 H ALA A 24 4.229 6.231 15.771 1.00 0.00 H < ATOM 240 HA ALA A 24 6.646 7.805 15.448 1.00 0.00 H < ATOM 241 1HB ALA A 24 6.475 8.067 12.995 1.00 0.00 H < ATOM 242 2HB ALA A 24 6.846 6.388 13.454 1.00 0.00 H < ATOM 243 3HB ALA A 24 5.196 6.831 12.960 1.00 0.00 H --- > ATOM 13 N ALA A 2 1.931 2.079 -1.151 1.00 0.00 N > ATOM 14 CA ALA A 2 2.482 3.421 -1.304 1.00 0.00 C > ATOM 15 C ALA A 2 1.785 4.411 -0.379 1.00 0.00 C > ATOM 16 O ALA A 2 2.426 5.281 0.210 1.00 0.00 O > ATOM 17 CB ALA A 2 2.367 3.878 -2.751 1.00 0.00 C > ATOM 18 H ALA A 2 1.479 1.640 -1.940 1.00 0.00 H > ATOM 19 HA ALA A 2 3.535 3.388 -1.026 1.00 0.00 H > ATOM 20 1HB ALA A 2 2.782 4.882 -2.849 1.00 0.00 H > ATOM 21 2HB ALA A 2 2.919 3.193 -3.394 1.00 0.00 H > ATOM 22 3HB ALA A 2 1.320 3.889 -3.047 1.00 0.00 H > ATOM 23 N ALA A 3 0.469 4.273 -0.256 1.00 0.00 N > ATOM 24 CA ALA A 3 -0.312 5.133 0.624 1.00 0.00 C > ATOM 25 C ALA A 3 0.097 4.948 2.080 1.00 0.00 C > ATOM 26 O ALA A 3 0.153 5.910 2.846 1.00 0.00 O > ATOM 27 CB ALA A 3 -1.798 4.856 0.453 1.00 0.00 C > ATOM 28 H ALA A 3 -0.002 3.554 -0.786 1.00 0.00 H > ATOM 29 HA ALA A 3 -0.112 6.169 0.351 1.00 0.00 H > ATOM 30 1HB ALA A 3 -2.369 5.506 1.117 1.00 0.00 H > ATOM 31 2HB ALA A 3 -2.088 5.049 -0.580 1.00 0.00 H > ATOM 32 3HB ALA A 3 -2.005 3.816 0.699 1.00 0.00 H > ATOM 33 N ALA A 4 0.382 3.706 2.456 1.00 0.00 N > ATOM 34 CA ALA A 4 0.837 3.400 3.807 1.00 0.00 C > ATOM 35 C ALA A 4 2.201 4.019 4.082 1.00 0.00 C > ATOM 36 O ALA A 4 2.471 4.482 5.191 1.00 0.00 O > ATOM 37 CB ALA A 4 0.887 1.894 4.021 1.00 0.00 C > ATOM 38 H ALA A 4 0.281 2.954 1.789 1.00 0.00 H > ATOM 39 HA ALA A 4 0.125 3.833 4.510 1.00 0.00 H > ATOM 40 1HB ALA A 4 1.228 1.681 5.034 1.00 0.00 H > ATOM 41 2HB ALA A 4 -0.109 1.473 3.877 1.00 0.00 H > ATOM 42 3HB ALA A 4 1.575 1.448 3.305 1.00 0.00 H > ATOM 43 N ALA A 5 3.058 4.024 3.067 1.00 0.00 N > ATOM 44 CA ALA A 5 4.357 4.680 3.165 1.00 0.00 C > ATOM 45 C ALA A 5 4.203 6.189 3.305 1.00 0.00 C > ATOM 46 O ALA A 5 4.923 6.828 4.072 1.00 0.00 O > ATOM 47 CB ALA A 5 5.212 4.346 1.951 1.00 0.00 C > ATOM 48 H ALA A 5 2.804 3.562 2.206 1.00 0.00 H > ATOM 49 HA ALA A 5 4.856 4.311 4.061 1.00 0.00 H > ATOM 50 1HB ALA A 5 6.178 4.843 2.039 1.00 0.00 H > ATOM 51 2HB ALA A 5 5.362 3.268 1.898 1.00 0.00 H > ATOM 52 3HB ALA A 5 4.709 4.688 1.048 1.00 0.00 H > ATOM 53 N ALA A 6 3.259 6.754 2.559 1.00 0.00 N > ATOM 54 CA ALA A 6 2.951 8.176 2.661 1.00 0.00 C > ATOM 55 C ALA A 6 2.450 8.532 4.054 1.00 0.00 C > ATOM 56 O ALA A 6 2.812 9.571 4.607 1.00 0.00 O > ATOM 57 CB ALA A 6 1.922 8.571 1.612 1.00 0.00 C > ATOM 58 H ALA A 6 2.742 6.184 1.905 1.00 0.00 H > ATOM 59 HA ALA A 6 3.869 8.735 2.482 1.00 0.00 H > ATOM 60 1HB ALA A 6 1.702 9.635 1.700 1.00 0.00 H > ATOM 61 2HB ALA A 6 2.317 8.364 0.617 1.00 0.00 H > ATOM 62 3HB ALA A 6 1.008 7.998 1.765 1.00 0.00 H > ATOM 63 N ALA A 7 1.615 7.665 4.617 1.00 0.00 N > ATOM 64 CA ALA A 7 1.119 7.852 5.976 1.00 0.00 C > ATOM 65 C ALA A 7 2.248 7.757 6.993 1.00 0.00 C > ATOM 66 O ALA A 7 2.616 8.750 7.621 1.00 0.00 O > ATOM 67 CB ALA A 7 0.037 6.828 6.289 1.00 0.00 C > ATOM 68 H ALA A 7 1.317 6.857 4.091 1.00 0.00 H > ATOM 69 HA ALA A 7 0.689 8.851 6.045 1.00 0.00 H > ATOM 70 1HB ALA A 7 -0.324 6.980 7.306 1.00 0.00 H > ATOM 71 2HB ALA A 7 -0.790 6.947 5.589 1.00 0.00 H > ATOM 72 3HB ALA A 7 0.449 5.824 6.197 1.00 0.00 H > ATOM 73 N ALA A 8 2.796 6.557 7.152 1.00 0.00 N > ATOM 74 CA ALA A 8 3.816 6.308 8.163 1.00 0.00 C > ATOM 75 C ALA A 8 5.156 5.972 7.522 1.00 0.00 C > ATOM 76 O ALA A 8 6.188 6.538 7.885 1.00 0.00 O > ATOM 77 CB ALA A 8 3.378 5.186 9.092 1.00 0.00 C > ATOM 78 H ALA A 8 2.497 5.798 6.557 1.00 0.00 H > ATOM 79 HA ALA A 8 3.944 7.220 8.747 1.00 0.00 H > ATOM 80 1HB ALA A 8 4.150 5.012 9.842 1.00 0.00 H > ATOM 81 2HB ALA A 8 2.448 5.465 9.588 1.00 0.00 H > ATOM 82 3HB ALA A 8 3.222 4.276 8.515 1.00 0.00 H > ATOM 83 N ALA A 9 5.135 5.049 6.567 1.00 0.00 N > ATOM 84 CA ALA A 9 6.358 4.584 5.924 1.00 0.00 C > ATOM 85 C ALA A 9 6.995 5.688 5.090 1.00 0.00 C > ATOM 86 O ALA A 9 8.189 5.962 5.213 1.00 0.00 O > ATOM 87 CB ALA A 9 6.071 3.366 5.058 1.00 0.00 C > ATOM 88 H ALA A 9 4.249 4.659 6.280 1.00 0.00 H > ATOM 89 HA ALA A 9 7.066 4.304 6.704 1.00 0.00 H > ATOM 90 1HB ALA A 9 6.994 3.031 4.584 1.00 0.00 H > ATOM 91 2HB ALA A 9 5.670 2.565 5.679 1.00 0.00 H > ATOM 92 3HB ALA A 9 5.344 3.628 4.291 1.00 0.00 H > ATOM 93 N ALA A 10 6.192 6.319 4.240 1.00 0.00 N > ATOM 94 CA ALA A 10 6.639 7.485 3.487 1.00 0.00 C > ATOM 95 C ALA A 10 6.652 8.733 4.360 1.00 0.00 C > ATOM 96 O ALA A 10 7.692 9.116 4.896 1.00 0.00 O > ATOM 97 CB ALA A 10 5.751 7.701 2.270 1.00 0.00 C > ATOM 98 H ALA A 10 5.249 5.983 4.113 1.00 0.00 H > ATOM 99 HA ALA A 10 7.659 7.301 3.151 1.00 0.00 H > ATOM 100 1HB ALA A 10 6.097 8.575 1.717 1.00 0.00 H > ATOM 101 2HB ALA A 10 5.797 6.823 1.625 1.00 0.00 H > ATOM 102 3HB ALA A 10 4.723 7.860 2.593 1.00 0.00 H > ATOM 103 N ALA A 11 5.491 9.364 4.499 1.00 0.00 N > ATOM 104 CA ALA A 11 5.361 10.554 5.332 1.00 0.00 C > ATOM 105 C ALA A 11 5.326 10.190 6.811 1.00 0.00 C > ATOM 106 O ALA A 11 6.344 10.250 7.499 1.00 0.00 O > ATOM 107 CB ALA A 11 4.113 11.335 4.949 1.00 0.00 C > ATOM 108 H ALA A 11 4.678 9.011 4.016 1.00 0.00 H > ATOM 109 HA ALA A 11 6.236 11.182 5.164 1.00 0.00 H > ATOM 110 1HB ALA A 11 4.030 12.220 5.580 1.00 0.00 H > ATOM 111 2HB ALA A 11 4.180 11.638 3.904 1.00 0.00 H > ATOM 112 3HB ALA A 11 3.234 10.707 5.089 1.00 0.00 H > ATOM 113 N ALA A 12 4.147 9.813 7.294 1.00 0.00 N > ATOM 114 CA ALA A 12 3.972 9.456 8.696 1.00 0.00 C > ATOM 115 C ALA A 12 4.776 8.211 9.052 1.00 0.00 C > ATOM 116 O ALA A 12 5.240 8.063 10.182 1.00 0.00 O > ATOM 117 CB ALA A 12 2.498 9.241 9.009 1.00 0.00 C > ATOM 118 H ALA A 12 3.351 9.772 6.673 1.00 0.00 H > ATOM 119 HA ALA A 12 4.345 10.280 9.305 1.00 0.00 H > ATOM 120 1HB ALA A 12 2.384 8.975 10.060 1.00 0.00 H > ATOM 121 2HB ALA A 12 1.946 10.158 8.805 1.00 0.00 H > ATOM 122 3HB ALA A 12 2.109 8.436 8.387 1.00 0.00 H > ATOM 123 N ALA A 13 4.936 7.319 8.081 1.00 0.00 N > ATOM 124 CA ALA A 13 5.676 6.081 8.293 1.00 0.00 C > ATOM 125 C ALA A 13 7.152 6.357 8.549 1.00 0.00 C > ATOM 126 O ALA A 13 7.750 5.791 9.464 1.00 0.00 O > ATOM 127 CB ALA A 13 5.511 5.154 7.097 1.00 0.00 C > ATOM 128 H ALA A 13 4.536 7.504 7.172 1.00 0.00 H > ATOM 129 HA ALA A 13 5.269 5.591 9.178 1.00 0.00 H > ATOM 130 1HB ALA A 13 6.069 4.234 7.271 1.00 0.00 H > ATOM 131 2HB ALA A 13 4.455 4.918 6.962 1.00 0.00 H > ATOM 132 3HB ALA A 13 5.890 5.644 6.202 1.00 0.00 H > ATOM 133 N ALA A 14 7.734 7.231 7.735 1.00 0.00 N > ATOM 134 CA ALA A 14 9.168 7.490 7.789 1.00 0.00 C > ATOM 135 C ALA A 14 9.467 8.789 8.526 1.00 0.00 C > ATOM 136 O ALA A 14 10.113 8.785 9.574 1.00 0.00 O > ATOM 137 CB ALA A 14 9.752 7.532 6.384 1.00 0.00 C > ATOM 138 H ALA A 14 7.170 7.730 7.063 1.00 0.00 H > ATOM 139 HA ALA A 14 9.639 6.676 8.342 1.00 0.00 H > ATOM 140 1HB ALA A 14 10.823 7.726 6.441 1.00 0.00 H > ATOM 141 2HB ALA A 14 9.582 6.575 5.890 1.00 0.00 H > ATOM 142 3HB ALA A 14 9.270 8.325 5.814 1.00 0.00 H > ATOM 143 N ALA A 15 8.993 9.900 7.972 1.00 0.00 N > ATOM 144 CA ALA A 15 9.287 11.217 8.524 1.00 0.00 C > ATOM 145 C ALA A 15 8.789 11.337 9.958 1.00 0.00 C > ATOM 146 O ALA A 15 9.535 11.734 10.853 1.00 0.00 O > ATOM 147 CB ALA A 15 8.670 12.304 7.656 1.00 0.00 C > ATOM 148 H ALA A 15 8.414 9.830 7.147 1.00 0.00 H > ATOM 149 HA ALA A 15 10.370 11.346 8.534 1.00 0.00 H > ATOM 150 1HB ALA A 15 8.898 13.282 8.081 1.00 0.00 H > ATOM 151 2HB ALA A 15 9.080 12.242 6.648 1.00 0.00 H > ATOM 152 3HB ALA A 15 7.590 12.169 7.618 1.00 0.00 H > ATOM 153 N ALA A 16 7.524 10.992 10.171 1.00 0.00 N > ATOM 154 CA ALA A 16 6.930 11.039 11.502 1.00 0.00 C > ATOM 155 C ALA A 16 7.555 9.997 12.420 1.00 0.00 C > ATOM 156 O ALA A 16 8.300 10.333 13.341 1.00 0.00 O > ATOM 157 CB ALA A 16 5.425 10.835 11.417 1.00 0.00 C > ATOM 158 H ALA A 16 6.959 10.689 9.390 1.00 0.00 H > ATOM 159 HA ALA A 16 7.130 12.022 11.927 1.00 0.00 H > ATOM 160 1HB ALA A 16 4.996 10.873 12.419 1.00 0.00 H > ATOM 161 2HB ALA A 16 4.985 11.622 10.805 1.00 0.00 H > ATOM 162 3HB ALA A 16 5.214 9.866 10.969 1.00 0.00 H > ATOM 163 N ALA A 17 7.247 8.730 12.165 1.00 0.00 N > ATOM 164 CA ALA A 17 7.687 7.644 13.034 1.00 0.00 C > ATOM 165 C ALA A 17 9.205 7.516 13.028 1.00 0.00 C > ATOM 166 O ALA A 17 9.866 7.815 14.022 1.00 0.00 O > ATOM 167 CB ALA A 17 7.044 6.332 12.609 1.00 0.00 C > ATOM 168 H ALA A 17 6.694 8.513 11.349 1.00 0.00 H > ATOM 169 HA ALA A 17 7.375 7.877 14.052 1.00 0.00 H > ATOM 170 1HB ALA A 17 7.382 5.532 13.267 1.00 0.00 H > ATOM 171 2HB ALA A 17 5.959 6.421 12.674 1.00 0.00 H > ATOM 172 3HB ALA A 17 7.328 6.103 11.584 1.00 0.00 H > ATOM 173 N ALA A 18 9.752 7.069 11.903 1.00 0.00 N > ATOM 174 CA ALA A 18 11.186 6.832 11.790 1.00 0.00 C > ATOM 175 C ALA A 18 11.973 8.126 11.955 1.00 0.00 C > ATOM 176 O ALA A 18 12.673 8.315 12.949 1.00 0.00 O > ATOM 177 CB ALA A 18 11.512 6.182 10.453 1.00 0.00 C > ATOM 178 H ALA A 18 9.159 6.888 11.106 1.00 0.00 H > ATOM 179 HA ALA A 18 11.482 6.156 12.592 1.00 0.00 H > ATOM 180 1HB ALA A 18 12.586 6.011 10.383 1.00 0.00 H > ATOM 181 2HB ALA A 18 10.987 5.229 10.374 1.00 0.00 H > ATOM 182 3HB ALA A 18 11.195 6.838 9.643 1.00 0.00 H > ATOM 183 N ALA A 19 11.854 9.014 10.974 1.00 0.00 N > ATOM 184 CA ALA A 19 12.640 10.241 10.952 1.00 0.00 C > ATOM 185 C ALA A 19 12.273 11.152 12.117 1.00 0.00 C > ATOM 186 O ALA A 19 13.044 11.306 13.064 1.00 0.00 O > ATOM 187 CB ALA A 19 12.448 10.970 9.630 1.00 0.00 C > ATOM 188 H ALA A 19 11.201 8.834 10.224 1.00 0.00 H > ATOM 189 HA ALA A 19 13.691 9.972 11.057 1.00 0.00 H > ATOM 190 1HB ALA A 19 13.041 11.885 9.629 1.00 0.00 H > ATOM 191 2HB ALA A 19 12.770 10.328 8.810 1.00 0.00 H > ATOM 192 3HB ALA A 19 11.396 11.221 9.503 1.00 0.00 H > ATOM 193 N ALA A 20 11.090 11.753 12.041 1.00 0.00 N > ATOM 194 CA ALA A 20 10.660 12.724 13.040 1.00 0.00 C > ATOM 195 C ALA A 20 9.766 12.076 14.089 1.00 0.00 C > ATOM 196 O ALA A 20 9.886 12.359 15.281 1.00 0.00 O > ATOM 197 CB ALA A 20 9.936 13.885 12.372 1.00 0.00 C > ATOM 198 H ALA A 20 10.474 11.531 11.273 1.00 0.00 H > ATOM 199 HA ALA A 20 11.547 13.106 13.546 1.00 0.00 H > ATOM 200 1HB ALA A 20 9.621 14.602 13.130 1.00 0.00 H > ATOM 201 2HB ALA A 20 10.608 14.375 11.667 1.00 0.00 H > ATOM 202 3HB ALA A 20 9.063 13.511 11.841 1.00 0.00 H > ATOM 203 N ALA A 21 8.868 11.206 13.639 1.00 0.00 N > ATOM 204 CA ALA A 21 7.931 10.540 14.534 1.00 0.00 C > ATOM 205 C ALA A 21 8.661 9.664 15.544 1.00 0.00 C > ATOM 206 O ALA A 21 8.274 9.588 16.710 1.00 0.00 O > ATOM 207 CB ALA A 21 6.935 9.710 13.737 1.00 0.00 C > ATOM 208 H ALA A 21 8.835 11.001 12.650 1.00 0.00 H > ATOM 209 HA ALA A 21 7.388 11.306 15.088 1.00 0.00 H > ATOM 210 1HB ALA A 21 6.241 9.219 14.420 1.00 0.00 H > ATOM 211 2HB ALA A 21 6.379 10.360 13.061 1.00 0.00 H > ATOM 212 3HB ALA A 21 7.469 8.958 13.159 1.00 0.00 H > ATOM 213 N ALA A 22 9.720 9.002 15.089 1.00 0.00 N > ATOM 214 CA ALA A 22 10.526 8.155 15.959 1.00 0.00 C > ATOM 215 C ALA A 22 12.013 8.426 15.770 1.00 0.00 C > ATOM 216 O ALA A 22 12.694 8.876 16.691 1.00 0.00 O > ATOM 217 CB ALA A 22 10.220 6.687 15.700 1.00 0.00 C > ATOM 218 H ALA A 22 9.973 9.089 14.115 1.00 0.00 H > ATOM 219 HA ALA A 22 10.272 8.391 16.992 1.00 0.00 H > ATOM 220 1HB ALA A 22 10.829 6.066 16.358 1.00 0.00 H > ATOM 221 2HB ALA A 22 9.165 6.495 15.896 1.00 0.00 H > ATOM 222 3HB ALA A 22 10.445 6.446 14.663 1.00 0.00 H > ATOM 223 N ALA A 23 12.511 8.151 14.569 1.00 0.00 N > ATOM 224 CA ALA A 23 13.912 8.398 14.246 1.00 0.00 C > ATOM 225 C ALA A 23 14.147 9.862 13.897 1.00 0.00 C > ATOM 226 O ALA A 23 15.283 10.335 13.898 1.00 0.00 O > ATOM 227 CB ALA A 23 14.356 7.503 13.099 1.00 0.00 C > ATOM 228 H ALA A 23 11.905 7.761 13.862 1.00 0.00 H > ATOM 229 HA ALA A 23 14.509 8.164 15.128 1.00 0.00 H > ATOM 230 1HB ALA A 23 15.404 7.698 12.869 1.00 0.00 H > ATOM 231 2HB ALA A 23 14.237 6.458 13.385 1.00 0.00 H > ATOM 232 3HB ALA A 23 13.748 7.710 12.220 1.00 0.00 H > ATOM 233 N ALA A 24 13.066 10.575 13.599 1.00 0.00 N > ATOM 234 CA ALA A 24 13.152 11.989 13.254 1.00 0.00 C > ATOM 235 C ALA A 24 11.803 12.678 13.414 1.00 0.00 C > ATOM 236 O ALA A 24 10.754 12.056 13.248 1.00 0.00 O > ATOM 237 OXT ALA A 24 11.755 13.841 13.706 1.00 0.00 O > ATOM 238 CB ALA A 24 13.667 12.157 11.832 1.00 0.00 C > ATOM 239 H ALA A 24 12.162 10.126 13.612 1.00 0.00 H > ATOM 240 HA ALA A 24 13.853 12.463 13.942 1.00 0.00 H > ATOM 241 1HB ALA A 24 13.726 13.218 11.589 1.00 0.00 H > ATOM 242 2HB ALA A 24 14.658 11.710 11.749 1.00 0.00 H > ATOM 243 3HB ALA A 24 12.987 11.663 11.139 1.00 0.00 H 526,550c526,550 < pose -133.903 17236.4 78.2267 0.02103 4.39014 0 -3.03556 -8.49889 0 0 0 4.17516 1.25716 0 -4.30757 0 18.5698 17193.3 < ALA:NtermProteinFull_1 -1.86929 0.18965 1.51208 0.00105 0.48862 0 0 0 0 0 0 0 0.05502 0 0 0 0.77374 1.15088 < ALA_2 -2.07184 0.21344 1.27725 0.00092 0.23331 0 0 0 0 0 0 -0.19136 0.01953 0 -0.21494 0 0.77374 0.04006 < ALA_3 -3.06312 0.25832 1.8619 0.00094 -0.07552 0 0 0 0 0 0 -0.28223 0.05219 0 -0.21112 0 0.77374 -0.6849 < ALA_4 -5.16005 375.789 2.84148 0.00094 0.82197 0 0 0 0 0 0 -0.25155 0.15608 0 -0.23702 0 0.77374 374.735 < ALA_5 -6.0607 426.296 3.09044 0.00089 0.34807 0 0 0 0 0 0 -0.06782 0.0277 0 -0.09954 0 0.77374 424.309 < ALA_6 -5.08796 27.1613 2.71114 0.00087 -0.3813 0 0 0 0 0 0 0.50575 0.191 0 -0.35884 0 0.77374 25.5157 < ALA_7 -4.8367 598.208 2.51243 0.00086 -0.08169 0 0 0 0 0 0 0.01867 0.06267 0 0.01304 0 0.77374 596.671 < ALA_8 -7.37233 1327.27 4.10354 0.0007 0.42941 0 0 0 0 0 0 0.62555 0.05486 0 -0.11702 0 0.77374 1325.77 < ALA_9 -6.31373 1202.36 3.17586 0.00088 0.8438 0 0 0 0 0 0 0.48838 9e-05 0 -0.3838 0 0.77374 1200.94 < ALA_10 -4.63173 298.299 2.27561 0.00088 0.71589 0 0 0 0 0 0 0.48491 0.01601 0 -0.37202 0 0.77374 297.563 < ALA_11 -5.5092 26.4117 3.11858 0.00071 -0.41527 0 0 0 0 0 0 0.7701 0.00497 0 -0.37496 0 0.77374 24.7804 < ALA_12 -6.1414 680.646 3.16017 0.00097 -0.30928 0 0 0 0 0 0 -0.33019 0.00506 0 -0.19955 0 0.77374 677.606 < ALA_13 -7.73328 2128.41 3.93615 0.00093 0.03052 0 0 0 0 0 0 -0.25398 0.23116 0 -0.18981 0 0.77374 2125.2 < ALA_14 -7.59601 314.553 4.44273 0.0007 0.2355 0 0 0 0 0 0 0.64362 0.23181 0 -0.14191 0 0.77374 313.144 < ALA_15 -6.33745 883.553 3.97552 0.00092 1.295 0 0 0 0 0 0 -0.1889 0.00702 0 -0.20888 0 0.77374 882.87 < ALA_16 -6.2304 615.82 3.64703 0.00082 0.62593 0 0 0 0 0 0 0.37678 0.01689 0 0.0501 0 0.77374 615.081 < ALA_17 -5.46246 1.64319 2.92074 0.00087 -0.28494 0 0 0 0 0 0 0.52441 0.03377 0 -0.35917 0 0.77374 -0.20985 < ALA_18 -6.62567 797.137 3.67205 0.00087 -0.27438 0 0 0 0 0 0 0.52536 0.00656 0 -0.41159 0 0.77374 794.804 < ALA_19 -7.17197 1942.49 4.61546 0.00081 -1.12429 0 0 0 0 0 0 0.14586 0.06995 0 0.08095 0 0.77374 1939.88 < ALA_20 -6.70965 1868.13 4.11636 0.00094 0.26071 0 0 0 0 0 0 -0.25448 0.00019 0 -0.24061 0 0.77374 1866.07 < ALA_21 -3.88024 79.815 2.33331 0.00069 0.28213 0 0 0 0 0 0 0.47117 0.01079 0 0.11775 0 0.77374 79.9243 < ALA_22 -3.20949 31.4425 1.92444 0.00068 -0.16167 0 0 0 0 0 0 0.71091 0.00307 0 -0.37467 0 0.77374 31.1095 < ALA_23 -4.14135 665.445 2.26326 0.00106 -0.08194 0 0 0 0 0 0 -0.29582 0.00079 0 -0.07396 0 0.77374 663.891 < ALA:CtermProteinFull_24 -10.6875 2944.84 8.73918 0.00111 0.96956 0 0 0 0 0 0 0 0 0 0 0 0.77374 2944.64 --- > pose -120.973 10785.8 69.6063 0.02131 3.69745 0 -3.69982 -7.87226 0 0 0 3.89074 1.86237 0 -4.18443 0 18.5698 10746.7 > ALA:NtermProteinFull_1 -1.85472 0.1867 1.48483 0.00105 0.45679 0 0 0 0 0 0 0 0.05977 0 0 0 0.77374 1.10815 > ALA_2 -2.10686 0.22831 1.28682 0.00093 0.27786 0 0 0 0 0 0 -0.22909 0.01636 0 -0.23327 0 0.77374 0.01481 > ALA_3 -2.62273 0.26019 1.60601 0.00094 0.07746 0 0 0 0 0 0 -0.2548 0.0375 0 -0.23167 0 0.77374 -0.35336 > ALA_4 -4.01449 0.23657 2.35766 0.00094 -0.22459 0 0 0 0 0 0 -0.26561 0.15262 0 -0.20571 0 0.77374 -1.18888 > ALA_5 -6.39769 328.436 3.24382 0.00092 0.41211 0 0 0 0 0 0 -0.21345 0.09876 0 -0.1957 0 0.77374 326.159 > ALA_6 -4.92135 90.9886 2.51678 0.00093 -0.21873 0 0 0 0 0 0 -0.22029 0.06827 0 -0.23176 0 0.77374 88.7562 > ALA_7 -4.71373 243.644 2.43037 0.00088 0.17313 0 0 0 0 0 0 0.47382 0.13403 0 -0.31706 0 0.77374 242.6 > ALA_8 -6.32892 1164.4 3.61182 0.00069 0.22618 0 0 0 0 0 0 0.47974 0.07035 0 0.11448 0 0.77374 1163.35 > ALA_9 -5.27879 822.656 2.48824 0.00089 0.07861 0 0 0 0 0 0 0.00784 0.26956 0 -0.07844 0 0.77374 820.917 > ALA_10 -5.29286 307.241 2.5821 0.00081 0.62324 0 0 0 0 0 0 0.78928 0.01193 0 -0.11865 0 0.77374 306.611 > ALA_11 -5.37004 51.2291 2.99207 0.00082 -0.07198 0 0 0 0 0 0 0.77171 0.00444 0 -0.12947 0 0.77374 50.2004 > ALA_12 -5.65952 313.381 2.86699 0.00097 0.13831 0 0 0 0 0 0 -0.3312 0.00147 0 -0.19159 0 0.77374 310.98 > ALA_13 -6.79932 1806.64 3.48923 0.00091 -0.31377 0 0 0 0 0 0 -0.10649 0.22247 0 -0.15188 0 0.77374 1803.76 > ALA_14 -5.9817 54.2577 3.58773 0.00071 -0.05297 0 0 0 0 0 0 0.6321 0.12045 0 -0.13204 0 0.77374 53.2058 > ALA_15 -4.83353 30.2914 2.91634 0.00091 0.44643 0 0 0 0 0 0 -0.01485 0.00718 0 -0.10475 0 0.77374 29.4828 > ALA_16 -5.89392 610.3 3.28578 0.00087 0.44519 0 0 0 0 0 0 0.51316 0.16609 0 -0.27922 0 0.77374 609.311 > ALA_17 -5.7047 335.012 3.16173 0.00088 0.31959 0 0 0 0 0 0 0.4928 0.06928 0 -0.38837 0 0.77374 333.737 > ALA_18 -5.52808 186.511 2.98314 0.00088 0.42809 0 0 0 0 0 0 0.48281 0.17709 0 -0.36571 0 0.77374 185.463 > ALA_19 -6.42727 823.192 3.84048 0.00087 -0.39408 0 0 0 0 0 0 0.52863 0.13115 0 -0.4223 0 0.77374 821.223 > ALA_20 -5.64923 849.211 3.77869 0.00076 -0.29663 0 0 0 0 0 0 0.28505 0.01336 0 0.15751 0 0.77374 848.275 > ALA_21 -4.93245 825.621 2.73166 0.00094 0.59609 0 0 0 0 0 0 -0.25515 0.01376 0 -0.23684 0 0.77374 824.312 > ALA_22 -4.1343 116.581 2.27329 0.00068 0.27596 0 0 0 0 0 0 0.62541 0.0159 0 -0.36735 0 0.77374 116.044 > ALA_23 -3.65103 217.489 1.9674 0.00106 0.14573 0 0 0 0 0 0 -0.3007 0.0006 0 -0.07464 0 0.77374 216.351 > ALA:CtermProteinFull_24 -6.87607 1607.77 6.12331 0.00111 0.14943 0 0 0 0 0 0 0 0 0 0 0 0.77374 1607.94 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0016.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0016.pdb 13c13 < ATOM 4 O ALA A 1 2.495 1.908 1.020 1.00 0.00 O --- > ATOM 4 O ALA A 1 2.436 1.931 1.036 1.00 0.00 O 22,252c22,252 < ATOM 13 N ALA A 2 1.930 2.080 -1.151 1.00 0.00 N < ATOM 14 CA ALA A 2 2.440 3.439 -1.291 1.00 0.00 C < ATOM 15 C ALA A 2 1.661 4.413 -0.418 1.00 0.00 C < ATOM 16 O ALA A 2 2.177 4.918 0.579 1.00 0.00 O < ATOM 17 CB ALA A 2 2.388 3.876 -2.748 1.00 0.00 C < ATOM 18 H ALA A 2 1.505 1.629 -1.948 1.00 0.00 H < ATOM 19 HA ALA A 2 3.478 3.447 -0.957 1.00 0.00 H < ATOM 20 1HB ALA A 2 2.773 4.892 -2.837 1.00 0.00 H < ATOM 21 2HB ALA A 2 2.998 3.203 -3.352 1.00 0.00 H < ATOM 22 3HB ALA A 2 1.359 3.846 -3.100 1.00 0.00 H < ATOM 23 N ALA A 3 0.415 4.675 -0.799 1.00 0.00 N < ATOM 24 CA ALA A 3 -0.417 5.639 -0.089 1.00 0.00 C < ATOM 25 C ALA A 3 -0.793 5.128 1.296 1.00 0.00 C < ATOM 26 O ALA A 3 -0.645 5.837 2.291 1.00 0.00 O < ATOM 27 CB ALA A 3 -1.670 5.952 -0.894 1.00 0.00 C < ATOM 28 H ALA A 3 0.034 4.193 -1.601 1.00 0.00 H < ATOM 29 HA ALA A 3 0.160 6.555 0.038 1.00 0.00 H < ATOM 30 1HB ALA A 3 -2.280 6.674 -0.351 1.00 0.00 H < ATOM 31 2HB ALA A 3 -1.386 6.372 -1.860 1.00 0.00 H < ATOM 32 3HB ALA A 3 -2.240 5.038 -1.049 1.00 0.00 H < ATOM 33 N ALA A 4 -1.279 3.893 1.354 1.00 0.00 N < ATOM 34 CA ALA A 4 -1.794 3.329 2.596 1.00 0.00 C < ATOM 35 C ALA A 4 -0.662 2.847 3.494 1.00 0.00 C < ATOM 36 O ALA A 4 -0.467 3.362 4.595 1.00 0.00 O < ATOM 37 CB ALA A 4 -2.758 2.189 2.301 1.00 0.00 C < ATOM 38 H ALA A 4 -1.291 3.329 0.516 1.00 0.00 H < ATOM 39 HA ALA A 4 -2.330 4.116 3.128 1.00 0.00 H < ATOM 40 1HB ALA A 4 -3.135 1.779 3.238 1.00 0.00 H < ATOM 41 2HB ALA A 4 -3.592 2.563 1.707 1.00 0.00 H < ATOM 42 3HB ALA A 4 -2.239 1.409 1.746 1.00 0.00 H < ATOM 43 N ALA A 5 0.082 1.854 3.017 1.00 0.00 N < ATOM 44 CA ALA A 5 1.104 1.205 3.830 1.00 0.00 C < ATOM 45 C ALA A 5 2.371 2.047 3.898 1.00 0.00 C < ATOM 46 O ALA A 5 2.753 2.524 4.967 1.00 0.00 O < ATOM 47 CB ALA A 5 1.417 -0.179 3.279 1.00 0.00 C < ATOM 48 H ALA A 5 -0.064 1.542 2.068 1.00 0.00 H < ATOM 49 HA ALA A 5 0.716 1.102 4.843 1.00 0.00 H < ATOM 50 1HB ALA A 5 2.182 -0.651 3.896 1.00 0.00 H < ATOM 51 2HB ALA A 5 0.514 -0.789 3.291 1.00 0.00 H < ATOM 52 3HB ALA A 5 1.781 -0.089 2.257 1.00 0.00 H < ATOM 53 N ALA A 6 3.018 2.227 2.752 1.00 0.00 N < ATOM 54 CA ALA A 6 4.298 2.924 2.697 1.00 0.00 C < ATOM 55 C ALA A 6 4.109 4.432 2.787 1.00 0.00 C < ATOM 56 O ALA A 6 4.597 5.074 3.717 1.00 0.00 O < ATOM 57 CB ALA A 6 5.044 2.560 1.421 1.00 0.00 C < ATOM 58 H ALA A 6 2.614 1.872 1.898 1.00 0.00 H < ATOM 59 HA ALA A 6 4.892 2.609 3.555 1.00 0.00 H < ATOM 60 1HB ALA A 6 5.998 3.087 1.395 1.00 0.00 H < ATOM 61 2HB ALA A 6 5.224 1.485 1.399 1.00 0.00 H < ATOM 62 3HB ALA A 6 4.447 2.845 0.557 1.00 0.00 H < ATOM 63 N ALA A 7 3.397 4.993 1.816 1.00 0.00 N < ATOM 64 CA ALA A 7 3.265 6.441 1.700 1.00 0.00 C < ATOM 65 C ALA A 7 2.291 6.990 2.735 1.00 0.00 C < ATOM 66 O ALA A 7 2.676 7.755 3.619 1.00 0.00 O < ATOM 67 CB ALA A 7 2.816 6.822 0.297 1.00 0.00 C < ATOM 68 H ALA A 7 2.934 4.402 1.140 1.00 0.00 H < ATOM 69 HA ALA A 7 4.241 6.886 1.891 1.00 0.00 H < ATOM 70 1HB ALA A 7 2.722 7.905 0.227 1.00 0.00 H < ATOM 71 2HB ALA A 7 3.552 6.473 -0.428 1.00 0.00 H < ATOM 72 3HB ALA A 7 1.852 6.360 0.086 1.00 0.00 H < ATOM 73 N ALA A 8 1.028 6.594 2.620 1.00 0.00 N < ATOM 74 CA ALA A 8 -0.031 7.160 3.448 1.00 0.00 C < ATOM 75 C ALA A 8 -0.015 6.559 4.848 1.00 0.00 C < ATOM 76 O ALA A 8 0.238 7.257 5.830 1.00 0.00 O < ATOM 77 CB ALA A 8 -1.388 6.942 2.794 1.00 0.00 C < ATOM 78 H ALA A 8 0.795 5.884 1.941 1.00 0.00 H < ATOM 79 HA ALA A 8 0.149 8.231 3.542 1.00 0.00 H < ATOM 80 1HB ALA A 8 -2.167 7.370 3.425 1.00 0.00 H < ATOM 81 2HB ALA A 8 -1.403 7.427 1.818 1.00 0.00 H < ATOM 82 3HB ALA A 8 -1.565 5.875 2.672 1.00 0.00 H < ATOM 83 N ALA A 9 -0.286 5.261 4.933 1.00 0.00 N < ATOM 84 CA ALA A 9 -0.411 4.587 6.219 1.00 0.00 C < ATOM 85 C ALA A 9 0.952 4.385 6.870 1.00 0.00 C < ATOM 86 O ALA A 9 1.235 4.947 7.927 1.00 0.00 O < ATOM 87 CB ALA A 9 -1.120 3.252 6.051 1.00 0.00 C < ATOM 88 H ALA A 9 -0.409 4.728 4.084 1.00 0.00 H < ATOM 89 HA ALA A 9 -1.004 5.222 6.878 1.00 0.00 H < ATOM 90 1HB ALA A 9 -1.206 2.761 7.021 1.00 0.00 H < ATOM 91 2HB ALA A 9 -2.116 3.418 5.640 1.00 0.00 H < ATOM 92 3HB ALA A 9 -0.549 2.619 5.374 1.00 0.00 H < ATOM 93 N ALA A 10 1.792 3.578 6.231 1.00 0.00 N < ATOM 94 CA ALA A 10 3.083 3.211 6.800 1.00 0.00 C < ATOM 95 C ALA A 10 4.074 4.364 6.709 1.00 0.00 C < ATOM 96 O ALA A 10 4.524 4.891 7.726 1.00 0.00 O < ATOM 97 CB ALA A 10 3.640 1.979 6.101 1.00 0.00 C < ATOM 98 H ALA A 10 1.530 3.210 5.328 1.00 0.00 H < ATOM 99 HA ALA A 10 2.935 2.981 7.856 1.00 0.00 H < ATOM 100 1HB ALA A 10 4.604 1.717 6.537 1.00 0.00 H < ATOM 101 2HB ALA A 10 2.947 1.146 6.225 1.00 0.00 H < ATOM 102 3HB ALA A 10 3.767 2.190 5.041 1.00 0.00 H < ATOM 103 N ALA A 11 4.411 4.753 5.483 1.00 0.00 N < ATOM 104 CA ALA A 11 5.455 5.744 5.253 1.00 0.00 C < ATOM 105 C ALA A 11 4.962 7.148 5.578 1.00 0.00 C < ATOM 106 O ALA A 11 5.458 7.793 6.502 1.00 0.00 O < ATOM 107 CB ALA A 11 5.944 5.674 3.814 1.00 0.00 C < ATOM 108 H ALA A 11 3.931 4.351 4.691 1.00 0.00 H < ATOM 109 HA ALA A 11 6.287 5.520 5.920 1.00 0.00 H < ATOM 110 1HB ALA A 11 6.723 6.420 3.658 1.00 0.00 H < ATOM 111 2HB ALA A 11 6.347 4.681 3.614 1.00 0.00 H < ATOM 112 3HB ALA A 11 5.113 5.871 3.138 1.00 0.00 H < ATOM 113 N ALA A 12 3.983 7.618 4.812 1.00 0.00 N < ATOM 114 CA ALA A 12 3.501 8.988 4.938 1.00 0.00 C < ATOM 115 C ALA A 12 2.621 9.151 6.171 1.00 0.00 C < ATOM 116 O ALA A 12 2.972 9.873 7.105 1.00 0.00 O < ATOM 117 CB ALA A 12 2.739 9.400 3.687 1.00 0.00 C < ATOM 118 H ALA A 12 3.562 7.010 4.124 1.00 0.00 H < ATOM 119 HA ALA A 12 4.366 9.642 5.056 1.00 0.00 H < ATOM 120 1HB ALA A 12 2.386 10.425 3.797 1.00 0.00 H < ATOM 121 2HB ALA A 12 3.399 9.334 2.821 1.00 0.00 H < ATOM 122 3HB ALA A 12 1.888 8.736 3.545 1.00 0.00 H < ATOM 123 N ALA A 13 1.477 8.475 6.169 1.00 0.00 N < ATOM 124 CA ALA A 13 0.500 8.620 7.241 1.00 0.00 C < ATOM 125 C ALA A 13 0.951 7.889 8.499 1.00 0.00 C < ATOM 126 O ALA A 13 1.203 8.509 9.532 1.00 0.00 O < ATOM 127 CB ALA A 13 -0.860 8.107 6.791 1.00 0.00 C < ATOM 128 H ALA A 13 1.279 7.846 5.404 1.00 0.00 H < ATOM 129 HA ALA A 13 0.416 9.679 7.483 1.00 0.00 H < ATOM 130 1HB ALA A 13 -1.579 8.222 7.603 1.00 0.00 H < ATOM 131 2HB ALA A 13 -1.196 8.679 5.926 1.00 0.00 H < ATOM 132 3HB ALA A 13 -0.782 7.055 6.522 1.00 0.00 H < ATOM 133 N ALA A 14 1.051 6.567 8.406 1.00 0.00 N < ATOM 134 CA ALA A 14 1.344 5.737 9.568 1.00 0.00 C < ATOM 135 C ALA A 14 2.803 5.867 9.985 1.00 0.00 C < ATOM 136 O ALA A 14 3.105 6.342 11.080 1.00 0.00 O < ATOM 137 CB ALA A 14 1.004 4.282 9.279 1.00 0.00 C < ATOM 138 H ALA A 14 0.921 6.126 7.506 1.00 0.00 H < ATOM 139 HA ALA A 14 0.727 6.085 10.397 1.00 0.00 H < ATOM 140 1HB ALA A 14 1.228 3.675 10.156 1.00 0.00 H < ATOM 141 2HB ALA A 14 -0.056 4.196 9.039 1.00 0.00 H < ATOM 142 3HB ALA A 14 1.596 3.932 8.435 1.00 0.00 H < ATOM 143 N ALA A 15 3.704 5.443 9.106 1.00 0.00 N < ATOM 144 CA ALA A 15 5.125 5.396 9.428 1.00 0.00 C < ATOM 145 C ALA A 15 5.744 6.788 9.395 1.00 0.00 C < ATOM 146 O ALA A 15 6.199 7.300 10.418 1.00 0.00 O < ATOM 147 CB ALA A 15 5.856 4.470 8.467 1.00 0.00 C < ATOM 148 H ALA A 15 3.397 5.146 8.191 1.00 0.00 H < ATOM 149 HA ALA A 15 5.230 5.008 10.441 1.00 0.00 H < ATOM 150 1HB ALA A 15 6.916 4.445 8.720 1.00 0.00 H < ATOM 151 2HB ALA A 15 5.441 3.465 8.544 1.00 0.00 H < ATOM 152 3HB ALA A 15 5.735 4.834 7.448 1.00 0.00 H < ATOM 153 N ALA A 16 5.759 7.395 8.214 1.00 0.00 N < ATOM 154 CA ALA A 16 6.413 8.685 8.024 1.00 0.00 C < ATOM 155 C ALA A 16 5.578 9.817 8.609 1.00 0.00 C < ATOM 156 O ALA A 16 6.002 10.491 9.548 1.00 0.00 O < ATOM 157 CB ALA A 16 6.677 8.932 6.545 1.00 0.00 C < ATOM 158 H ALA A 16 5.306 6.953 7.427 1.00 0.00 H < ATOM 159 HA ALA A 16 7.365 8.663 8.553 1.00 0.00 H < ATOM 160 1HB ALA A 16 7.165 9.898 6.420 1.00 0.00 H < ATOM 161 2HB ALA A 16 7.322 8.145 6.155 1.00 0.00 H < ATOM 162 3HB ALA A 16 5.733 8.929 6.002 1.00 0.00 H < ATOM 163 N ALA A 17 4.391 10.021 8.049 1.00 0.00 N < ATOM 164 CA ALA A 17 3.542 11.141 8.438 1.00 0.00 C < ATOM 165 C ALA A 17 2.860 10.877 9.774 1.00 0.00 C < ATOM 166 O ALA A 17 3.057 11.615 10.739 1.00 0.00 O < ATOM 167 CB ALA A 17 2.505 11.419 7.360 1.00 0.00 C < ATOM 168 H ALA A 17 4.067 9.383 7.336 1.00 0.00 H < ATOM 169 HA ALA A 17 4.175 12.021 8.554 1.00 0.00 H < ATOM 170 1HB ALA A 17 1.879 12.258 7.665 1.00 0.00 H < ATOM 171 2HB ALA A 17 3.009 11.663 6.425 1.00 0.00 H < ATOM 172 3HB ALA A 17 1.884 10.537 7.217 1.00 0.00 H < ATOM 173 N ALA A 18 2.057 9.820 9.824 1.00 0.00 N < ATOM 174 CA ALA A 18 1.212 9.553 10.982 1.00 0.00 C < ATOM 175 C ALA A 18 2.042 9.088 12.172 1.00 0.00 C < ATOM 176 O ALA A 18 2.033 9.717 13.231 1.00 0.00 O < ATOM 177 CB ALA A 18 0.153 8.516 10.638 1.00 0.00 C < ATOM 178 H ALA A 18 2.030 9.185 9.039 1.00 0.00 H < ATOM 179 HA ALA A 18 0.718 10.483 11.262 1.00 0.00 H < ATOM 180 1HB ALA A 18 -0.469 8.328 11.513 1.00 0.00 H < ATOM 181 2HB ALA A 18 -0.469 8.888 9.824 1.00 0.00 H < ATOM 182 3HB ALA A 18 0.637 7.590 10.331 1.00 0.00 H < ATOM 183 N ALA A 19 2.757 7.983 11.993 1.00 0.00 N < ATOM 184 CA ALA A 19 3.501 7.366 13.084 1.00 0.00 C < ATOM 185 C ALA A 19 4.977 7.735 13.023 1.00 0.00 C < ATOM 186 O ALA A 19 5.524 8.305 13.968 1.00 0.00 O < ATOM 187 CB ALA A 19 3.332 5.854 13.052 1.00 0.00 C < ATOM 188 H ALA A 19 2.787 7.560 11.076 1.00 0.00 H < ATOM 189 HA ALA A 19 3.100 7.746 14.024 1.00 0.00 H < ATOM 190 1HB ALA A 19 3.893 5.408 13.873 1.00 0.00 H < ATOM 191 2HB ALA A 19 2.277 5.603 13.155 1.00 0.00 H < ATOM 192 3HB ALA A 19 3.706 5.467 12.105 1.00 0.00 H < ATOM 193 N ALA A 20 5.618 7.408 11.907 1.00 0.00 N < ATOM 194 CA ALA A 20 7.060 7.582 11.771 1.00 0.00 C < ATOM 195 C ALA A 20 7.431 9.057 11.690 1.00 0.00 C < ATOM 196 O ALA A 20 8.206 9.558 12.505 1.00 0.00 O < ATOM 197 CB ALA A 20 7.570 6.840 10.545 1.00 0.00 C < ATOM 198 H ALA A 20 5.094 7.028 11.131 1.00 0.00 H < ATOM 199 HA ALA A 20 7.536 7.166 12.659 1.00 0.00 H < ATOM 200 1HB ALA A 20 8.648 6.980 10.457 1.00 0.00 H < ATOM 201 2HB ALA A 20 7.349 5.777 10.644 1.00 0.00 H < ATOM 202 3HB ALA A 20 7.080 7.230 9.654 1.00 0.00 H < ATOM 203 N ALA A 21 6.873 9.749 10.702 1.00 0.00 N < ATOM 204 CA ALA A 21 7.191 11.154 10.476 1.00 0.00 C < ATOM 205 C ALA A 21 6.582 12.038 11.557 1.00 0.00 C < ATOM 206 O ALA A 21 7.297 12.735 12.277 1.00 0.00 O < ATOM 207 CB ALA A 21 6.708 11.592 9.101 1.00 0.00 C < ATOM 208 H ALA A 21 6.212 9.290 10.092 1.00 0.00 H < ATOM 209 HA ALA A 21 8.274 11.268 10.522 1.00 0.00 H < ATOM 210 1HB ALA A 21 6.952 12.643 8.947 1.00 0.00 H < ATOM 211 2HB ALA A 21 7.196 10.989 8.335 1.00 0.00 H < ATOM 212 3HB ALA A 21 5.629 11.457 9.035 1.00 0.00 H < ATOM 213 N ALA A 22 5.259 12.004 11.666 1.00 0.00 N < ATOM 214 CA ALA A 22 4.556 12.749 12.703 1.00 0.00 C < ATOM 215 C ALA A 22 4.152 11.840 13.857 1.00 0.00 C < ATOM 216 O ALA A 22 4.599 12.022 14.989 1.00 0.00 O < ATOM 217 CB ALA A 22 3.332 13.442 12.122 1.00 0.00 C < ATOM 218 H ALA A 22 4.725 11.447 11.013 1.00 0.00 H < ATOM 219 HA ALA A 22 5.236 13.505 13.096 1.00 0.00 H < ATOM 220 1HB ALA A 22 2.818 13.994 12.908 1.00 0.00 H < ATOM 221 2HB ALA A 22 3.643 14.132 11.337 1.00 0.00 H < ATOM 222 3HB ALA A 22 2.658 12.697 11.702 1.00 0.00 H < ATOM 223 N ALA A 23 3.303 10.861 13.563 1.00 0.00 N < ATOM 224 CA ALA A 23 2.922 9.856 14.547 1.00 0.00 C < ATOM 225 C ALA A 23 3.645 8.538 14.297 1.00 0.00 C < ATOM 226 O ALA A 23 3.759 7.702 15.193 1.00 0.00 O < ATOM 227 CB ALA A 23 1.416 9.643 14.532 1.00 0.00 C < ATOM 228 H ALA A 23 2.912 10.812 12.633 1.00 0.00 H < ATOM 229 HA ALA A 23 3.218 10.217 15.532 1.00 0.00 H < ATOM 230 1HB ALA A 23 1.147 8.889 15.272 1.00 0.00 H < ATOM 231 2HB ALA A 23 0.913 10.581 14.770 1.00 0.00 H < ATOM 232 3HB ALA A 23 1.106 9.307 13.544 1.00 0.00 H < ATOM 233 N ALA A 24 4.133 8.360 13.074 1.00 0.00 N < ATOM 234 CA ALA A 24 4.891 7.166 12.718 1.00 0.00 C < ATOM 235 C ALA A 24 6.225 7.531 12.079 1.00 0.00 C < ATOM 236 O ALA A 24 6.350 8.568 11.429 1.00 0.00 O < ATOM 237 OXT ALA A 24 7.170 6.803 12.207 1.00 0.00 O < ATOM 238 CB ALA A 24 4.079 6.283 11.781 1.00 0.00 C < ATOM 239 H ALA A 24 3.975 9.069 12.373 1.00 0.00 H < ATOM 240 HA ALA A 24 5.099 6.612 13.633 1.00 0.00 H < ATOM 241 1HB ALA A 24 4.658 5.396 11.525 1.00 0.00 H < ATOM 242 2HB ALA A 24 3.155 5.983 12.274 1.00 0.00 H < ATOM 243 3HB ALA A 24 3.843 6.837 10.874 1.00 0.00 H --- > ATOM 13 N ALA A 2 1.997 2.054 -1.168 1.00 0.00 N > ATOM 14 CA ALA A 2 2.528 3.404 -1.312 1.00 0.00 C > ATOM 15 C ALA A 2 1.724 4.403 -0.490 1.00 0.00 C > ATOM 16 O ALA A 2 2.201 4.915 0.523 1.00 0.00 O > ATOM 17 CB ALA A 2 2.542 3.814 -2.778 1.00 0.00 C > ATOM 18 H ALA A 2 1.609 1.589 -1.976 1.00 0.00 H > ATOM 19 HA ALA A 2 3.551 3.408 -0.935 1.00 0.00 H > ATOM 20 1HB ALA A 2 2.942 4.824 -2.869 1.00 0.00 H > ATOM 21 2HB ALA A 2 3.169 3.124 -3.342 1.00 0.00 H > ATOM 22 3HB ALA A 2 1.528 3.788 -3.172 1.00 0.00 H > ATOM 23 N ALA A 3 0.502 4.678 -0.933 1.00 0.00 N > ATOM 24 CA ALA A 3 -0.358 5.643 -0.259 1.00 0.00 C > ATOM 25 C ALA A 3 -0.782 5.139 1.114 1.00 0.00 C > ATOM 26 O ALA A 3 -0.793 5.893 2.087 1.00 0.00 O > ATOM 27 CB ALA A 3 -1.581 5.949 -1.111 1.00 0.00 C > ATOM 28 H ALA A 3 0.160 4.206 -1.758 1.00 0.00 H > ATOM 29 HA ALA A 3 0.211 6.562 -0.116 1.00 0.00 H > ATOM 30 1HB ALA A 3 -2.214 6.671 -0.595 1.00 0.00 H > ATOM 31 2HB ALA A 3 -1.264 6.364 -2.068 1.00 0.00 H > ATOM 32 3HB ALA A 3 -2.143 5.032 -1.282 1.00 0.00 H > ATOM 33 N ALA A 4 -1.132 3.859 1.186 1.00 0.00 N > ATOM 34 CA ALA A 4 -1.684 3.284 2.407 1.00 0.00 C > ATOM 35 C ALA A 4 -0.579 2.846 3.359 1.00 0.00 C > ATOM 36 O ALA A 4 -0.371 3.457 4.407 1.00 0.00 O > ATOM 37 CB ALA A 4 -2.592 2.108 2.075 1.00 0.00 C > ATOM 38 H ALA A 4 -1.013 3.270 0.375 1.00 0.00 H > ATOM 39 HA ALA A 4 -2.272 4.053 2.908 1.00 0.00 H > ATOM 40 1HB ALA A 4 -2.997 1.689 2.996 1.00 0.00 H > ATOM 41 2HB ALA A 4 -3.411 2.449 1.441 1.00 0.00 H > ATOM 42 3HB ALA A 4 -2.021 1.345 1.550 1.00 0.00 H > ATOM 43 N ALA A 5 0.129 1.784 2.988 1.00 0.00 N > ATOM 44 CA ALA A 5 1.149 1.203 3.852 1.00 0.00 C > ATOM 45 C ALA A 5 2.419 2.045 3.849 1.00 0.00 C > ATOM 46 O ALA A 5 2.823 2.581 4.881 1.00 0.00 O > ATOM 47 CB ALA A 5 1.459 -0.223 3.421 1.00 0.00 C > ATOM 48 H ALA A 5 -0.045 1.369 2.084 1.00 0.00 H > ATOM 49 HA ALA A 5 0.761 1.188 4.871 1.00 0.00 H > ATOM 50 1HB ALA A 5 2.222 -0.643 4.076 1.00 0.00 H > ATOM 51 2HB ALA A 5 0.554 -0.827 3.485 1.00 0.00 H > ATOM 52 3HB ALA A 5 1.822 -0.222 2.395 1.00 0.00 H > ATOM 53 N ALA A 6 3.045 2.158 2.682 1.00 0.00 N > ATOM 54 CA ALA A 6 4.314 2.864 2.559 1.00 0.00 C > ATOM 55 C ALA A 6 4.110 4.373 2.594 1.00 0.00 C > ATOM 56 O ALA A 6 4.631 5.060 3.473 1.00 0.00 O > ATOM 57 CB ALA A 6 5.025 2.456 1.276 1.00 0.00 C > ATOM 58 H ALA A 6 2.630 1.743 1.859 1.00 0.00 H > ATOM 59 HA ALA A 6 4.937 2.592 3.410 1.00 0.00 H > ATOM 60 1HB ALA A 6 5.971 2.992 1.199 1.00 0.00 H > ATOM 61 2HB ALA A 6 5.216 1.383 1.292 1.00 0.00 H > ATOM 62 3HB ALA A 6 4.398 2.701 0.420 1.00 0.00 H > ATOM 63 N ALA A 7 3.349 4.885 1.632 1.00 0.00 N > ATOM 64 CA ALA A 7 3.203 6.325 1.456 1.00 0.00 C > ATOM 65 C ALA A 7 2.250 6.913 2.488 1.00 0.00 C > ATOM 66 O ALA A 7 2.649 7.722 3.325 1.00 0.00 O > ATOM 67 CB ALA A 7 2.717 6.639 0.048 1.00 0.00 C > ATOM 68 H ALA A 7 2.859 4.261 1.008 1.00 0.00 H > ATOM 69 HA ALA A 7 4.180 6.785 1.603 1.00 0.00 H > ATOM 70 1HB ALA A 7 2.613 7.718 -0.068 1.00 0.00 H > ATOM 71 2HB ALA A 7 3.438 6.264 -0.678 1.00 0.00 H > ATOM 72 3HB ALA A 7 1.753 6.162 -0.118 1.00 0.00 H > ATOM 73 N ALA A 8 0.988 6.500 2.424 1.00 0.00 N > ATOM 74 CA ALA A 8 -0.054 7.090 3.256 1.00 0.00 C > ATOM 75 C ALA A 8 0.008 6.553 4.680 1.00 0.00 C > ATOM 76 O ALA A 8 0.257 7.301 5.626 1.00 0.00 O > ATOM 77 CB ALA A 8 -1.426 6.829 2.652 1.00 0.00 C > ATOM 78 H ALA A 8 0.745 5.759 1.783 1.00 0.00 H > ATOM 79 HA ALA A 8 0.114 8.166 3.297 1.00 0.00 H > ATOM 80 1HB ALA A 8 -2.193 7.275 3.284 1.00 0.00 H > ATOM 81 2HB ALA A 8 -1.474 7.270 1.656 1.00 0.00 H > ATOM 82 3HB ALA A 8 -1.593 5.755 2.581 1.00 0.00 H > ATOM 83 N ALA A 9 -0.220 5.252 4.827 1.00 0.00 N > ATOM 84 CA ALA A 9 -0.294 4.631 6.144 1.00 0.00 C > ATOM 85 C ALA A 9 1.091 4.484 6.762 1.00 0.00 C > ATOM 86 O ALA A 9 1.385 5.082 7.797 1.00 0.00 O > ATOM 87 CB ALA A 9 -0.979 3.275 6.053 1.00 0.00 C > ATOM 88 H ALA A 9 -0.345 4.679 4.005 1.00 0.00 H > ATOM 89 HA ALA A 9 -0.882 5.281 6.792 1.00 0.00 H > ATOM 90 1HB ALA A 9 -1.027 2.824 7.044 1.00 0.00 H > ATOM 91 2HB ALA A 9 -1.989 3.404 5.663 1.00 0.00 H > ATOM 92 3HB ALA A 9 -0.414 2.626 5.386 1.00 0.00 H > ATOM 93 N ALA A 10 1.937 3.685 6.122 1.00 0.00 N > ATOM 94 CA ALA A 10 3.248 3.360 6.671 1.00 0.00 C > ATOM 95 C ALA A 10 4.229 4.507 6.468 1.00 0.00 C > ATOM 96 O ALA A 10 4.705 5.108 7.432 1.00 0.00 O > ATOM 97 CB ALA A 10 3.787 2.085 6.038 1.00 0.00 C > ATOM 98 H ALA A 10 1.665 3.292 5.232 1.00 0.00 H > ATOM 99 HA ALA A 10 3.137 3.201 7.743 1.00 0.00 H > ATOM 100 1HB ALA A 10 4.766 1.856 6.458 1.00 0.00 H > ATOM 101 2HB ALA A 10 3.103 1.261 6.241 1.00 0.00 H > ATOM 102 3HB ALA A 10 3.877 2.224 4.962 1.00 0.00 H > ATOM 103 N ALA A 11 4.529 4.807 5.209 1.00 0.00 N > ATOM 104 CA ALA A 11 5.559 5.785 4.879 1.00 0.00 C > ATOM 105 C ALA A 11 5.057 7.207 5.094 1.00 0.00 C > ATOM 106 O ALA A 11 5.593 7.947 5.919 1.00 0.00 O > ATOM 107 CB ALA A 11 6.024 5.600 3.442 1.00 0.00 C > ATOM 108 H ALA A 11 4.031 4.346 4.461 1.00 0.00 H > ATOM 109 HA ALA A 11 6.405 5.625 5.547 1.00 0.00 H > ATOM 110 1HB ALA A 11 6.793 6.338 3.210 1.00 0.00 H > ATOM 111 2HB ALA A 11 6.434 4.598 3.318 1.00 0.00 H > ATOM 112 3HB ALA A 11 5.180 5.732 2.767 1.00 0.00 H > ATOM 113 N ALA A 12 4.026 7.585 4.346 1.00 0.00 N > ATOM 114 CA ALA A 12 3.537 8.958 4.352 1.00 0.00 C > ATOM 115 C ALA A 12 2.797 9.274 5.646 1.00 0.00 C > ATOM 116 O ALA A 12 3.204 10.152 6.407 1.00 0.00 O > ATOM 117 CB ALA A 12 2.634 9.204 3.152 1.00 0.00 C > ATOM 118 H ALA A 12 3.568 6.902 3.759 1.00 0.00 H > ATOM 119 HA ALA A 12 4.398 9.624 4.289 1.00 0.00 H > ATOM 120 1HB ALA A 12 2.277 10.234 3.171 1.00 0.00 H > ATOM 121 2HB ALA A 12 3.194 9.031 2.234 1.00 0.00 H > ATOM 122 3HB ALA A 12 1.783 8.526 3.192 1.00 0.00 H > ATOM 123 N ALA A 13 1.707 8.554 5.889 1.00 0.00 N > ATOM 124 CA ALA A 13 0.860 8.812 7.047 1.00 0.00 C > ATOM 125 C ALA A 13 1.376 8.083 8.281 1.00 0.00 C > ATOM 126 O ALA A 13 1.809 8.709 9.249 1.00 0.00 O > ATOM 127 CB ALA A 13 -0.576 8.406 6.755 1.00 0.00 C > ATOM 128 H ALA A 13 1.459 7.807 5.255 1.00 0.00 H > ATOM 129 HA ALA A 13 0.889 9.882 7.256 1.00 0.00 H > ATOM 130 1HB ALA A 13 -1.196 8.605 7.629 1.00 0.00 H > ATOM 131 2HB ALA A 13 -0.951 8.978 5.906 1.00 0.00 H > ATOM 132 3HB ALA A 13 -0.613 7.343 6.519 1.00 0.00 H > ATOM 133 N ALA A 14 1.329 6.755 8.240 1.00 0.00 N > ATOM 134 CA ALA A 14 1.654 5.941 9.405 1.00 0.00 C > ATOM 135 C ALA A 14 3.150 5.964 9.692 1.00 0.00 C > ATOM 136 O ALA A 14 3.581 6.413 10.755 1.00 0.00 O > ATOM 137 CB ALA A 14 1.177 4.510 9.201 1.00 0.00 C > ATOM 138 H ALA A 14 1.060 6.299 7.380 1.00 0.00 H > ATOM 139 HA ALA A 14 1.142 6.365 10.268 1.00 0.00 H > ATOM 140 1HB ALA A 14 1.427 3.915 10.079 1.00 0.00 H > ATOM 141 2HB ALA A 14 0.097 4.505 9.055 1.00 0.00 H > ATOM 142 3HB ALA A 14 1.664 4.086 8.324 1.00 0.00 H > ATOM 143 N ALA A 15 3.938 5.478 8.739 1.00 0.00 N > ATOM 144 CA ALA A 15 5.382 5.376 8.917 1.00 0.00 C > ATOM 145 C ALA A 15 6.025 6.754 9.002 1.00 0.00 C > ATOM 146 O ALA A 15 6.707 7.073 9.976 1.00 0.00 O > ATOM 147 CB ALA A 15 6.000 4.573 7.782 1.00 0.00 C > ATOM 148 H ALA A 15 3.527 5.172 7.869 1.00 0.00 H > ATOM 149 HA ALA A 15 5.571 4.861 9.859 1.00 0.00 H > ATOM 150 1HB ALA A 15 7.078 4.505 7.929 1.00 0.00 H > ATOM 151 2HB ALA A 15 5.571 3.570 7.771 1.00 0.00 H > ATOM 152 3HB ALA A 15 5.793 5.065 6.833 1.00 0.00 H > ATOM 153 N ALA A 16 5.804 7.569 7.975 1.00 0.00 N > ATOM 154 CA ALA A 16 6.346 8.922 7.941 1.00 0.00 C > ATOM 155 C ALA A 16 5.273 9.954 8.262 1.00 0.00 C > ATOM 156 O ALA A 16 5.346 10.644 9.278 1.00 0.00 O > ATOM 157 CB ALA A 16 6.967 9.209 6.582 1.00 0.00 C > ATOM 158 H ALA A 16 5.246 7.242 7.199 1.00 0.00 H > ATOM 159 HA ALA A 16 7.120 8.996 8.705 1.00 0.00 H > ATOM 160 1HB ALA A 16 7.367 10.223 6.571 1.00 0.00 H > ATOM 161 2HB ALA A 16 7.772 8.500 6.392 1.00 0.00 H > ATOM 162 3HB ALA A 16 6.208 9.112 5.807 1.00 0.00 H > ATOM 163 N ALA A 17 4.276 10.054 7.389 1.00 0.00 N > ATOM 164 CA ALA A 17 3.229 11.058 7.533 1.00 0.00 C > ATOM 165 C ALA A 17 2.409 10.822 8.796 1.00 0.00 C > ATOM 166 O ALA A 17 2.165 11.746 9.571 1.00 0.00 O > ATOM 167 CB ALA A 17 2.325 11.061 6.309 1.00 0.00 C > ATOM 168 H ALA A 17 4.243 9.418 6.605 1.00 0.00 H > ATOM 169 HA ALA A 17 3.706 12.034 7.623 1.00 0.00 H > ATOM 170 1HB ALA A 17 1.548 11.816 6.432 1.00 0.00 H > ATOM 171 2HB ALA A 17 2.916 11.289 5.422 1.00 0.00 H > ATOM 172 3HB ALA A 17 1.864 10.082 6.195 1.00 0.00 H > ATOM 173 N ALA A 18 1.987 9.578 8.997 1.00 0.00 N > ATOM 174 CA ALA A 18 1.168 9.224 10.149 1.00 0.00 C > ATOM 175 C ALA A 18 2.005 9.150 11.419 1.00 0.00 C > ATOM 176 O ALA A 18 1.783 9.905 12.366 1.00 0.00 O > ATOM 177 CB ALA A 18 0.456 7.901 9.907 1.00 0.00 C > ATOM 178 H ALA A 18 2.241 8.859 8.334 1.00 0.00 H > ATOM 179 HA ALA A 18 0.421 10.006 10.287 1.00 0.00 H > ATOM 180 1HB ALA A 18 -0.152 7.650 10.776 1.00 0.00 H > ATOM 181 2HB ALA A 18 -0.184 7.987 9.029 1.00 0.00 H > ATOM 182 3HB ALA A 18 1.193 7.117 9.742 1.00 0.00 H > ATOM 183 N ALA A 19 2.970 8.236 11.433 1.00 0.00 N > ATOM 184 CA ALA A 19 3.847 8.065 12.586 1.00 0.00 C > ATOM 185 C ALA A 19 5.214 8.688 12.335 1.00 0.00 C > ATOM 186 O ALA A 19 5.612 9.631 13.018 1.00 0.00 O > ATOM 187 CB ALA A 19 3.992 6.589 12.927 1.00 0.00 C > ATOM 188 H ALA A 19 3.099 7.645 10.625 1.00 0.00 H > ATOM 189 HA ALA A 19 3.396 8.581 13.434 1.00 0.00 H > ATOM 190 1HB ALA A 19 4.649 6.478 13.789 1.00 0.00 H > ATOM 191 2HB ALA A 19 3.013 6.172 13.161 1.00 0.00 H > ATOM 192 3HB ALA A 19 4.418 6.060 12.076 1.00 0.00 H > ATOM 193 N ALA A 20 5.930 8.155 11.350 1.00 0.00 N > ATOM 194 CA ALA A 20 7.285 8.606 11.057 1.00 0.00 C > ATOM 195 C ALA A 20 7.301 10.075 10.655 1.00 0.00 C > ATOM 196 O ALA A 20 8.185 10.830 11.060 1.00 0.00 O > ATOM 197 CB ALA A 20 7.902 7.751 9.960 1.00 0.00 C > ATOM 198 H ALA A 20 5.524 7.418 10.791 1.00 0.00 H > ATOM 199 HA ALA A 20 7.880 8.501 11.963 1.00 0.00 H > ATOM 200 1HB ALA A 20 8.913 8.100 9.752 1.00 0.00 H > ATOM 201 2HB ALA A 20 7.937 6.711 10.285 1.00 0.00 H > ATOM 202 3HB ALA A 20 7.299 7.828 9.056 1.00 0.00 H > ATOM 203 N ALA A 21 6.318 10.476 9.856 1.00 0.00 N > ATOM 204 CA ALA A 21 6.211 11.859 9.406 1.00 0.00 C > ATOM 205 C ALA A 21 5.451 12.709 10.417 1.00 0.00 C > ATOM 206 O ALA A 21 6.026 13.587 11.060 1.00 0.00 O > ATOM 207 CB ALA A 21 5.533 11.923 8.046 1.00 0.00 C > ATOM 208 H ALA A 21 5.626 9.805 9.552 1.00 0.00 H > ATOM 209 HA ALA A 21 7.218 12.265 9.318 1.00 0.00 H > ATOM 210 1HB ALA A 21 5.460 12.962 7.724 1.00 0.00 H > ATOM 211 2HB ALA A 21 6.119 11.358 7.320 1.00 0.00 H > ATOM 212 3HB ALA A 21 4.534 11.495 8.116 1.00 0.00 H > ATOM 213 N ALA A 22 4.157 12.443 10.552 1.00 0.00 N > ATOM 214 CA ALA A 22 3.331 13.135 11.534 1.00 0.00 C > ATOM 215 C ALA A 22 3.067 12.255 12.750 1.00 0.00 C > ATOM 216 O ALA A 22 3.489 12.574 13.862 1.00 0.00 O > ATOM 217 CB ALA A 22 2.017 13.575 10.906 1.00 0.00 C > ATOM 218 H ALA A 22 3.734 11.743 9.959 1.00 0.00 H > ATOM 219 HA ALA A 22 3.874 14.018 11.872 1.00 0.00 H > ATOM 220 1HB ALA A 22 1.411 14.090 11.652 1.00 0.00 H > ATOM 221 2HB ALA A 22 2.220 14.250 10.074 1.00 0.00 H > ATOM 222 3HB ALA A 22 1.478 12.703 10.541 1.00 0.00 H > ATOM 223 N ALA A 23 2.368 11.147 12.531 1.00 0.00 N > ATOM 224 CA ALA A 23 2.105 10.185 13.595 1.00 0.00 C > ATOM 225 C ALA A 23 3.292 9.254 13.802 1.00 0.00 C > ATOM 226 O ALA A 23 3.413 8.608 14.843 1.00 0.00 O > ATOM 227 CB ALA A 23 0.850 9.382 13.285 1.00 0.00 C > ATOM 228 H ALA A 23 2.010 10.966 11.605 1.00 0.00 H > ATOM 229 HA ALA A 23 1.949 10.739 14.521 1.00 0.00 H > ATOM 230 1HB ALA A 23 0.667 8.668 14.088 1.00 0.00 H > ATOM 231 2HB ALA A 23 -0.001 10.057 13.197 1.00 0.00 H > ATOM 232 3HB ALA A 23 0.985 8.845 12.347 1.00 0.00 H > ATOM 233 N ALA A 24 4.167 9.188 12.804 1.00 0.00 N > ATOM 234 CA ALA A 24 5.349 8.337 12.876 1.00 0.00 C > ATOM 235 C ALA A 24 6.350 8.692 11.784 1.00 0.00 C > ATOM 236 O ALA A 24 5.972 9.147 10.705 1.00 0.00 O > ATOM 237 OXT ALA A 24 7.524 8.529 11.971 1.00 0.00 O > ATOM 238 CB ALA A 24 4.953 6.871 12.774 1.00 0.00 C > ATOM 239 H ALA A 24 4.010 9.742 11.974 1.00 0.00 H > ATOM 240 HA ALA A 24 5.830 8.507 13.839 1.00 0.00 H > ATOM 241 1HB ALA A 24 5.846 6.249 12.829 1.00 0.00 H > ATOM 242 2HB ALA A 24 4.282 6.618 13.595 1.00 0.00 H > ATOM 243 3HB ALA A 24 4.447 6.697 11.826 1.00 0.00 H 526,550c526,550 < pose -140.331 14106.9 80.0893 0.0205 19.5633 0 0 -9.74849 0 0 0 8.34168 4.15587 0 -0.13282 0 18.5698 14087.5 < ALA:NtermProteinFull_1 -3.21074 61.1598 2.64957 0.00105 1.23586 0 0 0 0 0 0 0 0.0065 0 0 0 0.77374 62.6158 < ALA_2 -3.40164 107.596 1.91492 0.00088 0.73901 0 0 0 0 0 0 0.50751 0.05734 0 -0.41869 0 0.77374 107.769 < ALA_3 -3.59702 253.071 1.85497 0.00089 0.4886 0 0 0 0 0 0 0.00472 0.21995 0 -0.0676 0 0.77374 252.749 < ALA_4 -4.14653 182.617 2.45458 0.00082 0.58497 0 0 0 0 0 0 0.41143 0.27431 0 0.06049 0 0.77374 183.031 < ALA_5 -4.88558 213.362 2.85753 0.00083 0.75265 0 0 0 0 0 0 0.43497 0.14842 0 0.069 0 0.77374 213.513 < ALA_6 -5.33282 289.564 2.74106 0.00084 0.71409 0 0 0 0 0 0 0.35599 0.30009 0 0.00038 0 0.77374 289.117 < ALA_7 -5.87195 292.978 2.89127 0.00084 0.74142 0 0 0 0 0 0 0.41581 0.30919 0 0.00579 0 0.77374 292.244 < ALA_8 -6.17863 435.323 3.11742 0.00083 0.64381 0 0 0 0 0 0 0.44026 0.16122 0 0.06974 0 0.77374 434.351 < ALA_9 -6.09307 435.613 3.12053 0.00085 0.66731 0 0 0 0 0 0 0.41857 0.17072 0 -0.00911 0 0.77374 434.663 < ALA_10 -6.29163 433.331 3.21416 0.00085 0.62063 0 0 0 0 0 0 0.39975 0.28471 0 -0.0284 0 0.77374 432.305 < ALA_11 -6.29595 414.742 3.23937 0.00084 0.654 0 0 0 0 0 0 0.42513 0.18831 0 0.01494 0 0.77374 413.742 < ALA_12 -6.15745 390.238 3.13587 0.00084 0.7529 0 0 0 0 0 0 0.43193 0.13121 0 0.03193 0 0.77374 389.339 < ALA_13 -6.36576 452.662 3.23726 0.00085 0.81189 0 0 0 0 0 0 0.417 0.23617 0 -0.0015 0 0.77374 451.771 < ALA_14 -7.26327 632.259 3.7553 0.00085 0.66729 0 0 0 0 0 0 0.39624 0.20962 0 -0.03943 0 0.77374 630.759 < ALA_15 -7.89719 708.973 4.55591 0.00084 1.95549 0 0 0 0 0 0 0.41965 0.14192 0 0.01198 0 0.77374 708.935 < ALA_16 -7.35568 526.497 4.08821 0.00084 1.02902 0 0 0 0 0 0 0.40137 0.1723 0 -0.01766 0 0.77374 525.59 < ALA_17 -6.322 241.02 3.2984 0.00084 0.1634 0 0 0 0 0 0 0.33553 0.39888 0 -0.02366 0 0.77374 239.645 < ALA_18 -6.63378 572.82 3.2712 0.00087 0.96132 0 0 0 0 0 0 0.28339 0.18683 0 -0.03187 0 0.77374 571.631 < ALA_19 -7.49673 1657.2 4.72699 0.00072 0.37083 0 0 0 0 0 0 0.56493 0.24397 0 0.11803 0 0.77374 1656.5 < ALA_20 -6.3528 1637.37 4.02496 0.00087 0.95067 0 0 0 0 0 0 0.24122 0.05002 0 -0.01117 0 0.77374 1637.05 < ALA_21 -4.69018 434.174 2.76037 0.00086 0.9656 0 0 0 0 0 0 0.30778 0.06214 0 -0.04225 0 0.77374 434.312 < ALA_22 -3.52294 30.3505 2.00835 0.00071 -0.11381 0 0 0 0 0 0 0.62828 0.16633 0 -0.11658 0 0.77374 30.1746 < ALA_23 -4.44621 540.673 2.54202 0.00089 0.3309 0 0 0 0 0 0 0.10021 0.0357 0 0.29282 0 0.77374 540.303 < ALA:CtermProteinFull_24 -10.5213 3163.35 8.62914 0.001 2.8754 0 0 0 0 0 0 0 0 0 0 0 0.77374 3165.1 --- > pose -146.164 15538.8 83.8586 0.0206 12.6856 0 0 -8.63145 0 0 0 7.45826 2.79631 0 -0.83163 0 18.5698 15508.5 > ALA:NtermProteinFull_1 -3.45551 69.777 2.78684 0.00104 1.36838 0 0 0 0 0 0 0 0.01756 0 0 0 0.77374 71.269 > ALA_2 -3.62705 196.61 2.02514 0.00088 0.87703 0 0 0 0 0 0 0.5168 0.0167 0 -0.44612 0 0.77374 196.747 > ALA_3 -3.60112 297.546 1.79306 0.00091 0.45777 0 0 0 0 0 0 -0.16031 0.2419 0 -0.16403 0 0.77374 296.888 > ALA_4 -4.43223 142.395 2.64748 0.00079 0.65313 0 0 0 0 0 0 0.64903 0.13157 0 0.25798 0 0.77374 143.076 > ALA_5 -4.8779 196.701 2.84158 0.00084 0.80214 0 0 0 0 0 0 0.37833 0.09559 0 -0.02423 0 0.77374 196.691 > ALA_6 -5.52142 316.769 2.80868 0.00084 0.83906 0 0 0 0 0 0 0.33216 0.34295 0 -0.02747 0 0.77374 316.317 > ALA_7 -6.27325 451.795 3.06239 0.00083 0.92895 0 0 0 0 0 0 0.41626 0.28576 0 0.02407 0 0.77374 451.013 > ALA_8 -6.32695 422.642 3.22918 0.00083 0.42427 0 0 0 0 0 0 0.41061 0.14902 0 0.02842 0 0.77374 421.331 > ALA_9 -6.05885 386.611 3.08697 0.00085 0.72663 0 0 0 0 0 0 0.39714 0.20505 0 -0.02912 0 0.77374 385.714 > ALA_10 -6.35733 526.036 3.21643 0.00083 0.63621 0 0 0 0 0 0 0.42049 0.27359 0 0.03484 0 0.77374 525.035 > ALA_11 -6.3061 339.663 3.2493 0.00084 0.31175 0 0 0 0 0 0 0.36806 0.26027 0 -0.02816 0 0.77374 338.293 > ALA_12 -6.35934 688.792 3.25938 0.00086 0.82354 0 0 0 0 0 0 0.34878 0.09851 0 -0.05685 0 0.77374 687.681 > ALA_13 -7.43855 784.723 4.03703 0.00079 0.05021 0 0 0 0 0 0 0.54995 0.2836 0 0.20066 0 0.77374 783.18 > ALA_14 -7.31142 480.008 3.87362 0.00086 0.33662 0 0 0 0 0 0 0.34352 0.07018 0 -0.05373 0 0.77374 478.041 > ALA_15 -6.97118 608.28 3.85639 0.00089 1.30011 0 0 0 0 0 0 0.17808 0.00519 0 -0.00165 0 0.77374 607.421 > ALA_16 -8.51477 609.884 4.94932 0.0007 0.46691 0 0 0 0 0 0 0.64373 0.09399 0 -0.08806 0 0.77374 608.21 > ALA_17 -7.14681 637.919 3.70879 0.00091 0.0941 0 0 0 0 0 0 -0.07102 0.01358 0 -0.14021 0 0.77374 635.152 > ALA_18 -7.75435 1176.55 3.93641 0.00084 0.34131 0 0 0 0 0 0 0.36252 0.00032 0 -0.03594 0 0.77374 1174.17 > ALA_19 -8.09386 1861.47 5.15308 0.0007 -0.39841 0 0 0 0 0 0 0.62789 0.07956 0 -0.09778 0 0.77374 1859.51 > ALA_20 -6.15442 1319.1 3.90994 0.00093 0.02486 0 0 0 0 0 0 -0.2196 0.00173 0 -0.23366 0 0.77374 1317.2 > ALA_21 -5.47729 640.503 3.11773 0.00078 0.66073 0 0 0 0 0 0 0.61358 0.06754 0 0.2217 0 0.77374 640.482 > ALA_22 -3.95852 34.2648 2.29194 0.0007 -0.01443 0 0 0 0 0 0 0.63398 0.06208 0 -0.11519 0 0.77374 33.9391 > ALA_23 -4.43764 589.713 2.42796 0.00103 0.33043 0 0 0 0 0 0 -0.28172 9e-05 0 -0.05709 0 0.77374 588.47 > ALA:CtermProteinFull_24 -9.70862 2761.01 8.58995 0.00112 0.64426 0 0 0 0 0 0 0 0 0 0 0 0.77374 2761.31 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0018.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0018.pdb 76c76 < ATOM 67 CB ALA A 7 15.239 10.007 -0.492 1.00 0.00 C --- > ATOM 67 CB ALA A 7 15.239 10.006 -0.492 1.00 0.00 C 98c98 < ATOM 89 HA ALA A 9 18.173 15.621 -0.000 1.00 0.00 H --- > ATOM 89 HA ALA A 9 18.173 15.621 -0.001 1.00 0.00 H 119c119 < ATOM 110 1HB ALA A 11 24.216 18.523 0.089 1.00 0.00 H --- > ATOM 110 1HB ALA A 11 24.216 18.522 0.089 1.00 0.00 H 121c121 < ATOM 112 3HB ALA A 11 24.008 17.190 -1.070 1.00 0.00 H --- > ATOM 112 3HB ALA A 11 24.009 17.190 -1.071 1.00 0.00 H 127c127 < ATOM 118 H ALA A 12 24.807 17.945 -2.555 1.00 0.00 H --- > ATOM 118 H ALA A 12 24.807 17.944 -2.555 1.00 0.00 H 130c130 < ATOM 121 2HB ALA A 12 24.272 19.499 -5.424 1.00 0.00 H --- > ATOM 121 2HB ALA A 12 24.272 19.499 -5.425 1.00 0.00 H 147,148c147,148 < ATOM 138 H ALA A 14 29.226 21.547 -2.505 1.00 0.00 H < ATOM 139 HA ALA A 14 30.973 21.886 -3.966 1.00 0.00 H --- > ATOM 138 H ALA A 14 29.226 21.546 -2.505 1.00 0.00 H > ATOM 139 HA ALA A 14 30.973 21.885 -3.966 1.00 0.00 H 152c152 < ATOM 143 N ALA A 15 30.629 25.121 -3.490 1.00 0.00 N --- > ATOM 143 N ALA A 15 30.630 25.121 -3.490 1.00 0.00 N 163c163 < ATOM 154 CA ALA A 16 34.907 26.125 -3.932 1.00 0.00 C --- > ATOM 154 CA ALA A 16 34.907 26.124 -3.932 1.00 0.00 C 171c171 < ATOM 162 3HB ALA A 16 34.056 26.883 -5.750 1.00 0.00 H --- > ATOM 162 3HB ALA A 16 34.056 26.883 -5.751 1.00 0.00 H 174c174 < ATOM 165 C ALA A 17 37.043 30.077 -4.248 1.00 0.00 C --- > ATOM 165 C ALA A 17 37.043 30.076 -4.248 1.00 0.00 C 180,181c180,181 < ATOM 171 2HB ALA A 17 34.530 29.931 -1.898 1.00 0.00 H < ATOM 172 3HB ALA A 17 36.179 29.282 -1.753 1.00 0.00 H --- > ATOM 171 2HB ALA A 17 34.530 29.931 -1.899 1.00 0.00 H > ATOM 172 3HB ALA A 17 36.179 29.281 -1.753 1.00 0.00 H 183c183 < ATOM 174 CA ALA A 18 39.412 29.611 -3.930 1.00 0.00 C --- > ATOM 174 CA ALA A 18 39.412 29.611 -3.931 1.00 0.00 C 187c187 < ATOM 178 H ALA A 18 37.781 29.081 -2.649 1.00 0.00 H --- > ATOM 178 H ALA A 18 37.782 29.081 -2.649 1.00 0.00 H 196c196 < ATOM 187 CB ALA A 19 39.705 33.859 -3.244 1.00 0.00 C --- > ATOM 187 CB ALA A 19 39.706 33.859 -3.244 1.00 0.00 C 199,200c199,200 < ATOM 190 1HB ALA A 19 40.013 34.903 -3.187 1.00 0.00 H < ATOM 191 2HB ALA A 19 38.626 33.791 -3.107 1.00 0.00 H --- > ATOM 190 1HB ALA A 19 40.013 34.903 -3.188 1.00 0.00 H > ATOM 191 2HB ALA A 19 38.626 33.791 -3.108 1.00 0.00 H 208c208 < ATOM 199 HA ALA A 20 44.252 32.759 -3.049 1.00 0.00 H --- > ATOM 199 HA ALA A 20 44.252 32.758 -3.049 1.00 0.00 H 215c215 < ATOM 206 O ALA A 21 46.793 36.872 -6.437 1.00 0.00 O --- > ATOM 206 O ALA A 21 46.793 36.872 -6.438 1.00 0.00 O 231c231 < ATOM 222 3HB ALA A 22 48.599 36.012 -5.913 1.00 0.00 H --- > ATOM 222 3HB ALA A 22 48.599 36.012 -5.914 1.00 0.00 H 236c236 < ATOM 227 CB ALA A 23 48.391 40.948 -5.534 1.00 0.00 C --- > ATOM 227 CB ALA A 23 48.391 40.948 -5.535 1.00 0.00 C 239c239 < ATOM 230 1HB ALA A 23 48.708 41.923 -5.906 1.00 0.00 H --- > ATOM 230 1HB ALA A 23 48.708 41.922 -5.906 1.00 0.00 H 244c244 < ATOM 235 C ALA A 24 52.888 42.092 -4.964 1.00 0.00 C --- > ATOM 235 C ALA A 24 52.888 42.091 -4.964 1.00 0.00 C 250c250 < ATOM 241 1HB ALA A 24 54.322 39.926 -4.211 1.00 0.00 H --- > ATOM 241 1HB ALA A 24 54.323 39.926 -4.211 1.00 0.00 H 526c526 < pose -29.4041 38.7958 18.8956 0.015 -5.70869 0 -15.482 0 0 0 0 27.5079 2.29091 0 -6.82213 0 18.5698 48.658 --- > pose -29.4041 38.7958 18.8956 0.015 -5.70869 0 -15.482 0 0 0 0 27.5079 2.29091 0 -6.82212 0 18.5698 48.658 528,529c528,529 < ALA_2 -0.88564 1.49317 0.66057 0.00059 0.06638 0 0 0 0 0 0 1.25007 0.09853 0 -0.33359 0 0.77374 3.12381 < ALA_3 -1.30331 1.71266 0.80229 0.00059 -0.31506 0 0 0 0 0 0 1.25103 0.09907 0 -0.30776 0 0.77374 2.71325 --- > ALA_2 -0.88564 1.49317 0.66057 0.00059 0.06638 0 0 0 0 0 0 1.25007 0.09853 0 -0.33359 0 0.77374 3.12382 > ALA_3 -1.30332 1.71266 0.80229 0.00059 -0.31506 0 0 0 0 0 0 1.25103 0.09907 0 -0.30776 0 0.77374 2.71325 547,550c547,550 < ALA_21 -1.30078 1.71361 0.79859 0.00059 -0.32186 0 0 0 0 0 0 1.25084 0.09502 0 -0.30891 0 0.77374 2.70083 < ALA_22 -1.28366 1.70796 0.80724 0.00059 -0.33234 0 0 0 0 0 0 1.25104 0.11142 0 -0.30432 0 0.77374 2.73167 < ALA_23 -1.06906 1.51529 0.89988 0.00059 0.285 0 0 0 0 0 0 1.23862 0.0224 0 -0.32119 0 0.77374 3.34527 < ALA:CtermProteinFull_24 -0.8154 0.78631 0.79677 0.00095 0.29376 0 0 0 0 0 0 0 0 0 0 0 0.77374 1.83612 --- > ALA_21 -1.30078 1.7136 0.79859 0.00059 -0.32186 0 0 0 0 0 0 1.25084 0.09502 0 -0.30891 0 0.77374 2.70083 > ALA_22 -1.28366 1.70796 0.80724 0.00059 -0.33234 0 0 0 0 0 0 1.25104 0.11141 0 -0.30432 0 0.77374 2.73167 > ALA_23 -1.06906 1.51529 0.89988 0.00059 0.285 0 0 0 0 0 0 1.23863 0.0224 0 -0.32118 0 0.77374 3.34527 > ALA:CtermProteinFull_24 -0.81541 0.78631 0.79677 0.00095 0.29376 0 0 0 0 0 0 0 0 0 0 0 0.77374 1.83612 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0019.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0019.pdb 13c13 < ATOM 4 O ALA A 1 2.566 1.880 0.997 1.00 0.00 O --- > ATOM 4 O ALA A 1 2.567 1.880 0.996 1.00 0.00 O 22,252c22,252 < ATOM 13 N ALA A 2 1.850 2.111 -1.124 1.00 0.00 N < ATOM 14 CA ALA A 2 2.229 3.516 -1.220 1.00 0.00 C < ATOM 15 C ALA A 2 3.742 3.675 -1.281 1.00 0.00 C < ATOM 16 O ALA A 2 4.315 3.850 -2.357 1.00 0.00 O < ATOM 17 CB ALA A 2 1.662 4.299 -0.044 1.00 0.00 C < ATOM 18 H ALA A 2 1.456 1.651 -1.932 1.00 0.00 H < ATOM 19 HA ALA A 2 1.813 3.916 -2.144 1.00 0.00 H < ATOM 20 1HB ALA A 2 1.953 5.346 -0.130 1.00 0.00 H < ATOM 21 2HB ALA A 2 0.574 4.224 -0.048 1.00 0.00 H < ATOM 22 3HB ALA A 2 2.050 3.890 0.887 1.00 0.00 H < ATOM 23 N ALA A 3 4.386 3.613 -0.120 1.00 0.00 N < ATOM 24 CA ALA A 3 5.842 3.664 -0.048 1.00 0.00 C < ATOM 25 C ALA A 3 6.358 5.071 -0.317 1.00 0.00 C < ATOM 26 O ALA A 3 6.677 5.814 0.612 1.00 0.00 O < ATOM 27 CB ALA A 3 6.456 2.678 -1.032 1.00 0.00 C < ATOM 28 H ALA A 3 3.854 3.529 0.734 1.00 0.00 H < ATOM 29 HA ALA A 3 6.140 3.386 0.963 1.00 0.00 H < ATOM 30 1HB ALA A 3 7.542 2.728 -0.966 1.00 0.00 H < ATOM 31 2HB ALA A 3 6.123 1.669 -0.791 1.00 0.00 H < ATOM 32 3HB ALA A 3 6.142 2.931 -2.043 1.00 0.00 H < ATOM 33 N ALA A 4 6.438 5.433 -1.593 1.00 0.00 N < ATOM 34 CA ALA A 4 6.835 6.780 -1.984 1.00 0.00 C < ATOM 35 C ALA A 4 8.328 6.997 -1.776 1.00 0.00 C < ATOM 36 O ALA A 4 9.115 6.914 -2.720 1.00 0.00 O < ATOM 37 CB ALA A 4 6.037 7.815 -1.204 1.00 0.00 C < ATOM 38 H ALA A 4 6.218 4.757 -2.310 1.00 0.00 H < ATOM 39 HA ALA A 4 6.625 6.901 -3.047 1.00 0.00 H < ATOM 40 1HB ALA A 4 6.345 8.816 -1.507 1.00 0.00 H < ATOM 41 2HB ALA A 4 4.974 7.685 -1.408 1.00 0.00 H < ATOM 42 3HB ALA A 4 6.220 7.687 -0.138 1.00 0.00 H < ATOM 43 N ALA A 5 8.714 7.275 -0.535 1.00 0.00 N < ATOM 44 CA ALA A 5 10.122 7.419 -0.185 1.00 0.00 C < ATOM 45 C ALA A 5 10.688 8.733 -0.709 1.00 0.00 C < ATOM 46 O ALA A 5 10.808 9.708 0.033 1.00 0.00 O < ATOM 47 CB ALA A 5 10.925 6.244 -0.724 1.00 0.00 C < ATOM 48 H ALA A 5 8.014 7.389 0.183 1.00 0.00 H < ATOM 49 HA ALA A 5 10.200 7.432 0.902 1.00 0.00 H < ATOM 50 1HB ALA A 5 11.974 6.367 -0.454 1.00 0.00 H < ATOM 51 2HB ALA A 5 10.546 5.317 -0.295 1.00 0.00 H < ATOM 52 3HB ALA A 5 10.832 6.207 -1.808 1.00 0.00 H < ATOM 53 N ALA A 6 11.036 8.751 -1.991 1.00 0.00 N < ATOM 54 CA ALA A 6 11.510 9.969 -2.638 1.00 0.00 C < ATOM 55 C ALA A 6 12.928 10.311 -2.197 1.00 0.00 C < ATOM 56 O ALA A 6 13.894 10.025 -2.904 1.00 0.00 O < ATOM 57 CB ALA A 6 10.570 11.128 -2.342 1.00 0.00 C < ATOM 58 H ALA A 6 10.970 7.901 -2.531 1.00 0.00 H < ATOM 59 HA ALA A 6 11.528 9.795 -3.714 1.00 0.00 H < ATOM 60 1HB ALA A 6 10.937 12.029 -2.832 1.00 0.00 H < ATOM 61 2HB ALA A 6 9.573 10.892 -2.715 1.00 0.00 H < ATOM 62 3HB ALA A 6 10.524 11.293 -1.266 1.00 0.00 H < ATOM 63 N ALA A 7 13.045 10.924 -1.024 1.00 0.00 N < ATOM 64 CA ALA A 7 14.348 11.230 -0.446 1.00 0.00 C < ATOM 65 C ALA A 7 15.016 12.388 -1.175 1.00 0.00 C < ATOM 66 O ALA A 7 14.980 13.529 -0.713 1.00 0.00 O < ATOM 67 CB ALA A 7 15.243 9.999 -0.477 1.00 0.00 C < ATOM 68 H ALA A 7 12.210 11.185 -0.519 1.00 0.00 H < ATOM 69 HA ALA A 7 14.197 11.530 0.591 1.00 0.00 H < ATOM 70 1HB ALA A 7 16.212 10.244 -0.042 1.00 0.00 H < ATOM 71 2HB ALA A 7 14.779 9.197 0.098 1.00 0.00 H < ATOM 72 3HB ALA A 7 15.379 9.675 -1.507 1.00 0.00 H < ATOM 73 N ALA A 8 15.625 12.090 -2.318 1.00 0.00 N < ATOM 74 CA ALA A 8 16.228 13.119 -3.156 1.00 0.00 C < ATOM 75 C ALA A 8 17.522 13.639 -2.544 1.00 0.00 C < ATOM 76 O ALA A 8 18.615 13.231 -2.937 1.00 0.00 O < ATOM 77 CB ALA A 8 15.250 14.263 -3.377 1.00 0.00 C < ATOM 78 H ALA A 8 15.671 11.125 -2.613 1.00 0.00 H < ATOM 79 HA ALA A 8 16.471 12.671 -4.120 1.00 0.00 H < ATOM 80 1HB ALA A 8 15.715 15.023 -4.005 1.00 0.00 H < ATOM 81 2HB ALA A 8 14.353 13.885 -3.869 1.00 0.00 H < ATOM 82 3HB ALA A 8 14.980 14.701 -2.417 1.00 0.00 H < ATOM 83 N ALA A 9 17.392 14.543 -1.579 1.00 0.00 N < ATOM 84 CA ALA A 9 18.546 15.058 -0.851 1.00 0.00 C < ATOM 85 C ALA A 9 19.356 16.020 -1.712 1.00 0.00 C < ATOM 86 O ALA A 9 19.227 17.238 -1.588 1.00 0.00 O < ATOM 87 CB ALA A 9 19.424 13.912 -0.370 1.00 0.00 C < ATOM 88 H ALA A 9 16.471 14.882 -1.343 1.00 0.00 H < ATOM 89 HA ALA A 9 18.182 15.611 0.014 1.00 0.00 H < ATOM 90 1HB ALA A 9 20.281 14.313 0.171 1.00 0.00 H < ATOM 91 2HB ALA A 9 18.848 13.265 0.291 1.00 0.00 H < ATOM 92 3HB ALA A 9 19.773 13.337 -1.226 1.00 0.00 H < ATOM 93 N ALA A 10 20.190 15.466 -2.585 1.00 0.00 N < ATOM 94 CA ALA A 10 20.959 16.270 -3.527 1.00 0.00 C < ATOM 95 C ALA A 10 22.097 17.001 -2.826 1.00 0.00 C < ATOM 96 O ALA A 10 23.247 16.563 -2.866 1.00 0.00 O < ATOM 97 CB ALA A 10 20.052 17.263 -4.239 1.00 0.00 C < ATOM 98 H ALA A 10 20.295 14.461 -2.596 1.00 0.00 H < ATOM 99 HA ALA A 10 21.398 15.599 -4.266 1.00 0.00 H < ATOM 100 1HB ALA A 10 20.641 17.856 -4.939 1.00 0.00 H < ATOM 101 2HB ALA A 10 19.278 16.723 -4.784 1.00 0.00 H < ATOM 102 3HB ALA A 10 19.588 17.922 -3.507 1.00 0.00 H < ATOM 103 N ALA A 11 21.770 18.118 -2.185 1.00 0.00 N < ATOM 104 CA ALA A 11 22.747 18.866 -1.403 1.00 0.00 C < ATOM 105 C ALA A 11 23.722 19.610 -2.306 1.00 0.00 C < ATOM 106 O ALA A 11 23.574 20.810 -2.541 1.00 0.00 O < ATOM 107 CB ALA A 11 23.501 17.934 -0.465 1.00 0.00 C < ATOM 108 H ALA A 11 20.821 18.457 -2.240 1.00 0.00 H < ATOM 109 HA ALA A 11 22.211 19.606 -0.809 1.00 0.00 H < ATOM 110 1HB ALA A 11 24.227 18.508 0.112 1.00 0.00 H < ATOM 111 2HB ALA A 11 22.797 17.453 0.214 1.00 0.00 H < ATOM 112 3HB ALA A 11 24.020 17.175 -1.048 1.00 0.00 H < ATOM 113 N ALA A 12 24.720 18.892 -2.811 1.00 0.00 N < ATOM 114 CA ALA A 12 25.672 19.462 -3.757 1.00 0.00 C < ATOM 115 C ALA A 12 26.639 20.410 -3.061 1.00 0.00 C < ATOM 116 O ALA A 12 27.770 20.039 -2.748 1.00 0.00 O < ATOM 117 CB ALA A 12 24.937 20.184 -4.877 1.00 0.00 C < ATOM 118 H ALA A 12 24.821 17.927 -2.532 1.00 0.00 H < ATOM 119 HA ALA A 12 26.253 18.646 -4.185 1.00 0.00 H < ATOM 120 1HB ALA A 12 25.662 20.604 -5.575 1.00 0.00 H < ATOM 121 2HB ALA A 12 24.293 19.480 -5.403 1.00 0.00 H < ATOM 122 3HB ALA A 12 24.332 20.986 -4.457 1.00 0.00 H < ATOM 123 N ALA A 13 26.188 21.637 -2.821 1.00 0.00 N < ATOM 124 CA ALA A 13 26.982 22.615 -2.086 1.00 0.00 C < ATOM 125 C ALA A 13 28.126 23.148 -2.937 1.00 0.00 C < ATOM 126 O ALA A 13 28.034 24.234 -3.509 1.00 0.00 O < ATOM 127 CB ALA A 13 27.519 22.002 -0.800 1.00 0.00 C < ATOM 128 H ALA A 13 25.272 21.899 -3.156 1.00 0.00 H < ATOM 129 HA ALA A 13 26.334 23.455 -1.833 1.00 0.00 H < ATOM 130 1HB ALA A 13 28.109 22.745 -0.263 1.00 0.00 H < ATOM 131 2HB ALA A 13 26.687 21.679 -0.176 1.00 0.00 H < ATOM 132 3HB ALA A 13 28.147 21.145 -1.041 1.00 0.00 H < ATOM 133 N ALA A 14 29.206 22.377 -3.018 1.00 0.00 N < ATOM 134 CA ALA A 14 30.337 22.729 -3.868 1.00 0.00 C < ATOM 135 C ALA A 14 31.140 23.877 -3.269 1.00 0.00 C < ATOM 136 O ALA A 14 32.179 23.661 -2.646 1.00 0.00 O < ATOM 137 CB ALA A 14 29.856 23.093 -5.266 1.00 0.00 C < ATOM 138 H ALA A 14 29.243 21.525 -2.477 1.00 0.00 H < ATOM 139 HA ALA A 14 30.993 21.862 -3.936 1.00 0.00 H < ATOM 140 1HB ALA A 14 30.712 23.353 -5.888 1.00 0.00 H < ATOM 141 2HB ALA A 14 29.334 22.242 -5.704 1.00 0.00 H < ATOM 142 3HB ALA A 14 29.178 23.943 -5.207 1.00 0.00 H < ATOM 143 N ALA A 15 30.652 25.098 -3.462 1.00 0.00 N < ATOM 144 CA ALA A 15 31.276 26.274 -2.870 1.00 0.00 C < ATOM 145 C ALA A 15 32.576 26.626 -3.582 1.00 0.00 C < ATOM 146 O ALA A 15 32.608 27.519 -4.429 1.00 0.00 O < ATOM 147 CB ALA A 15 31.530 26.049 -1.386 1.00 0.00 C < ATOM 148 H ALA A 15 29.828 25.213 -4.035 1.00 0.00 H < ATOM 149 HA ALA A 15 30.592 27.115 -2.987 1.00 0.00 H < ATOM 150 1HB ALA A 15 31.996 26.936 -0.958 1.00 0.00 H < ATOM 151 2HB ALA A 15 30.584 25.856 -0.880 1.00 0.00 H < ATOM 152 3HB ALA A 15 32.191 25.194 -1.257 1.00 0.00 H < ATOM 153 N ALA A 16 33.645 25.920 -3.233 1.00 0.00 N < ATOM 154 CA ALA A 16 34.931 26.097 -3.899 1.00 0.00 C < ATOM 155 C ALA A 16 35.593 27.402 -3.477 1.00 0.00 C < ATOM 156 O ALA A 16 36.478 27.413 -2.621 1.00 0.00 O < ATOM 157 CB ALA A 16 34.755 26.056 -5.410 1.00 0.00 C < ATOM 158 H ALA A 16 33.566 25.242 -2.489 1.00 0.00 H < ATOM 159 HA ALA A 16 35.584 25.278 -3.597 1.00 0.00 H < ATOM 160 1HB ALA A 16 35.724 26.190 -5.892 1.00 0.00 H < ATOM 161 2HB ALA A 16 34.335 25.094 -5.701 1.00 0.00 H < ATOM 162 3HB ALA A 16 34.083 26.855 -5.719 1.00 0.00 H < ATOM 163 N ALA A 17 35.161 28.502 -4.084 1.00 0.00 N < ATOM 164 CA ALA A 17 35.650 29.825 -3.713 1.00 0.00 C < ATOM 165 C ALA A 17 37.071 30.047 -4.214 1.00 0.00 C < ATOM 166 O ALA A 17 37.284 30.687 -5.244 1.00 0.00 O < ATOM 167 CB ALA A 17 35.586 30.009 -2.204 1.00 0.00 C < ATOM 168 H ALA A 17 34.475 28.420 -4.822 1.00 0.00 H < ATOM 169 HA ALA A 17 35.009 30.568 -4.187 1.00 0.00 H < ATOM 170 1HB ALA A 17 35.955 31.001 -1.943 1.00 0.00 H < ATOM 171 2HB ALA A 17 34.554 29.905 -1.868 1.00 0.00 H < ATOM 172 3HB ALA A 17 36.203 29.254 -1.720 1.00 0.00 H < ATOM 173 N ALA A 18 38.042 29.514 -3.480 1.00 0.00 N < ATOM 174 CA ALA A 18 39.439 29.579 -3.893 1.00 0.00 C < ATOM 175 C ALA A 18 40.002 30.983 -3.710 1.00 0.00 C < ATOM 176 O ALA A 18 40.687 31.264 -2.727 1.00 0.00 O < ATOM 177 CB ALA A 18 39.584 29.136 -5.341 1.00 0.00 C < ATOM 178 H ALA A 18 37.806 29.052 -2.614 1.00 0.00 H < ATOM 179 HA ALA A 18 40.012 28.904 -3.257 1.00 0.00 H < ATOM 180 1HB ALA A 18 40.633 29.190 -5.635 1.00 0.00 H < ATOM 181 2HB ALA A 18 39.231 28.109 -5.445 1.00 0.00 H < ATOM 182 3HB ALA A 18 38.994 29.788 -5.983 1.00 0.00 H < ATOM 183 N ALA A 19 39.710 31.861 -4.664 1.00 0.00 N < ATOM 184 CA ALA A 19 40.114 33.259 -4.568 1.00 0.00 C < ATOM 185 C ALA A 19 41.609 33.417 -4.810 1.00 0.00 C < ATOM 186 O ALA A 19 42.035 33.776 -5.908 1.00 0.00 O < ATOM 187 CB ALA A 19 39.735 33.828 -3.208 1.00 0.00 C < ATOM 188 H ALA A 19 39.194 31.553 -5.475 1.00 0.00 H < ATOM 189 HA ALA A 19 39.589 33.817 -5.343 1.00 0.00 H < ATOM 190 1HB ALA A 19 40.044 34.872 -3.152 1.00 0.00 H < ATOM 191 2HB ALA A 19 38.656 33.761 -3.074 1.00 0.00 H < ATOM 192 3HB ALA A 19 40.235 33.260 -2.425 1.00 0.00 H < ATOM 193 N ALA A 20 42.403 33.148 -3.779 1.00 0.00 N < ATOM 194 CA ALA A 20 43.855 33.177 -3.902 1.00 0.00 C < ATOM 195 C ALA A 20 44.372 34.607 -3.990 1.00 0.00 C < ATOM 196 O ALA A 20 44.836 35.172 -3.000 1.00 0.00 O < ATOM 197 CB ALA A 20 44.301 32.378 -5.118 1.00 0.00 C < ATOM 198 H ALA A 20 41.989 32.916 -2.887 1.00 0.00 H < ATOM 199 HA ALA A 20 44.280 32.723 -3.007 1.00 0.00 H < ATOM 200 1HB ALA A 20 45.387 32.409 -5.196 1.00 0.00 H < ATOM 201 2HB ALA A 20 43.974 31.343 -5.013 1.00 0.00 H < ATOM 202 3HB ALA A 20 43.860 32.808 -6.017 1.00 0.00 H < ATOM 203 N ALA A 21 44.289 35.189 -5.182 1.00 0.00 N < ATOM 204 CA ALA A 21 44.668 36.582 -5.383 1.00 0.00 C < ATOM 205 C ALA A 21 46.182 36.751 -5.350 1.00 0.00 C < ATOM 206 O ALA A 21 46.830 36.832 -6.394 1.00 0.00 O < ATOM 207 CB ALA A 21 44.015 37.466 -4.331 1.00 0.00 C < ATOM 208 H ALA A 21 43.954 34.652 -5.969 1.00 0.00 H < ATOM 209 HA ALA A 21 44.319 36.889 -6.369 1.00 0.00 H < ATOM 210 1HB ALA A 21 44.308 38.503 -4.494 1.00 0.00 H < ATOM 211 2HB ALA A 21 42.931 37.379 -4.405 1.00 0.00 H < ATOM 212 3HB ALA A 21 44.336 37.150 -3.340 1.00 0.00 H < ATOM 213 N ALA A 22 46.740 36.803 -4.146 1.00 0.00 N < ATOM 214 CA ALA A 22 48.186 36.876 -3.974 1.00 0.00 C < ATOM 215 C ALA A 22 48.715 38.259 -4.334 1.00 0.00 C < ATOM 216 O ALA A 22 48.962 39.087 -3.458 1.00 0.00 O < ATOM 217 CB ALA A 22 48.874 35.811 -4.816 1.00 0.00 C < ATOM 218 H ALA A 22 46.148 36.792 -3.328 1.00 0.00 H < ATOM 219 HA ALA A 22 48.412 36.695 -2.923 1.00 0.00 H < ATOM 220 1HB ALA A 22 49.953 35.879 -4.678 1.00 0.00 H < ATOM 221 2HB ALA A 22 48.530 34.824 -4.507 1.00 0.00 H < ATOM 222 3HB ALA A 22 48.633 35.967 -5.867 1.00 0.00 H < ATOM 223 N ALA A 23 48.885 38.503 -5.629 1.00 0.00 N < ATOM 224 CA ALA A 23 49.299 39.814 -6.114 1.00 0.00 C < ATOM 225 C ALA A 23 50.772 40.069 -5.821 1.00 0.00 C < ATOM 226 O ALA A 23 51.626 39.904 -6.693 1.00 0.00 O < ATOM 227 CB ALA A 23 48.440 40.904 -5.491 1.00 0.00 C < ATOM 228 H ALA A 23 48.724 37.760 -6.295 1.00 0.00 H < ATOM 229 HA ALA A 23 49.165 39.833 -7.195 1.00 0.00 H < ATOM 230 1HB ALA A 23 48.761 41.877 -5.863 1.00 0.00 H < ATOM 231 2HB ALA A 23 47.396 40.741 -5.758 1.00 0.00 H < ATOM 232 3HB ALA A 23 48.546 40.877 -4.408 1.00 0.00 H < ATOM 233 N ALA A 24 51.064 40.474 -4.590 1.00 0.00 N < ATOM 234 CA ALA A 24 52.431 40.792 -4.192 1.00 0.00 C < ATOM 235 C ALA A 24 52.940 42.032 -4.914 1.00 0.00 C < ATOM 236 O ALA A 24 52.534 42.317 -6.041 1.00 0.00 O < ATOM 237 OXT ALA A 24 53.747 42.746 -4.385 1.00 0.00 O < ATOM 238 CB ALA A 24 53.350 39.609 -4.460 1.00 0.00 C < ATOM 239 H ALA A 24 50.321 40.563 -3.912 1.00 0.00 H < ATOM 240 HA ALA A 24 52.431 41.004 -3.123 1.00 0.00 H < ATOM 241 1HB ALA A 24 54.366 39.862 -4.158 1.00 0.00 H < ATOM 242 2HB ALA A 24 53.006 38.745 -3.891 1.00 0.00 H < ATOM 243 3HB ALA A 24 53.336 39.372 -5.523 1.00 0.00 H --- > ATOM 13 N ALA A 2 1.849 2.111 -1.123 1.00 0.00 N > ATOM 14 CA ALA A 2 2.228 3.516 -1.219 1.00 0.00 C > ATOM 15 C ALA A 2 3.741 3.675 -1.281 1.00 0.00 C > ATOM 16 O ALA A 2 4.313 3.851 -2.357 1.00 0.00 O > ATOM 17 CB ALA A 2 1.661 4.299 -0.043 1.00 0.00 C > ATOM 18 H ALA A 2 1.455 1.652 -1.932 1.00 0.00 H > ATOM 19 HA ALA A 2 1.811 3.917 -2.143 1.00 0.00 H > ATOM 20 1HB ALA A 2 1.953 5.346 -0.129 1.00 0.00 H > ATOM 21 2HB ALA A 2 0.574 4.223 -0.046 1.00 0.00 H > ATOM 22 3HB ALA A 2 2.051 3.889 0.887 1.00 0.00 H > ATOM 23 N ALA A 3 4.386 3.613 -0.121 1.00 0.00 N > ATOM 24 CA ALA A 3 5.841 3.664 -0.050 1.00 0.00 C > ATOM 25 C ALA A 3 6.357 5.072 -0.318 1.00 0.00 C > ATOM 26 O ALA A 3 6.676 5.814 0.611 1.00 0.00 O > ATOM 27 CB ALA A 3 6.455 2.679 -1.034 1.00 0.00 C > ATOM 28 H ALA A 3 3.854 3.528 0.733 1.00 0.00 H > ATOM 29 HA ALA A 3 6.141 3.385 0.961 1.00 0.00 H > ATOM 30 1HB ALA A 3 7.542 2.729 -0.969 1.00 0.00 H > ATOM 31 2HB ALA A 3 6.123 1.669 -0.794 1.00 0.00 H > ATOM 32 3HB ALA A 3 6.141 2.933 -2.046 1.00 0.00 H > ATOM 33 N ALA A 4 6.436 5.434 -1.594 1.00 0.00 N > ATOM 34 CA ALA A 4 6.833 6.782 -1.984 1.00 0.00 C > ATOM 35 C ALA A 4 8.326 6.999 -1.777 1.00 0.00 C > ATOM 36 O ALA A 4 9.112 6.917 -2.721 1.00 0.00 O > ATOM 37 CB ALA A 4 6.035 7.816 -1.202 1.00 0.00 C > ATOM 38 H ALA A 4 6.217 4.759 -2.312 1.00 0.00 H > ATOM 39 HA ALA A 4 6.622 6.903 -3.046 1.00 0.00 H > ATOM 40 1HB ALA A 4 6.342 8.817 -1.505 1.00 0.00 H > ATOM 41 2HB ALA A 4 4.972 7.686 -1.406 1.00 0.00 H > ATOM 42 3HB ALA A 4 6.219 7.687 -0.137 1.00 0.00 H > ATOM 43 N ALA A 5 8.713 7.276 -0.536 1.00 0.00 N > ATOM 44 CA ALA A 5 10.121 7.420 -0.186 1.00 0.00 C > ATOM 45 C ALA A 5 10.686 8.734 -0.710 1.00 0.00 C > ATOM 46 O ALA A 5 10.806 9.709 0.033 1.00 0.00 O > ATOM 47 CB ALA A 5 10.924 6.246 -0.726 1.00 0.00 C > ATOM 48 H ALA A 5 8.013 7.390 0.183 1.00 0.00 H > ATOM 49 HA ALA A 5 10.200 7.432 0.901 1.00 0.00 H > ATOM 50 1HB ALA A 5 11.973 6.368 -0.457 1.00 0.00 H > ATOM 51 2HB ALA A 5 10.545 5.318 -0.298 1.00 0.00 H > ATOM 52 3HB ALA A 5 10.830 6.210 -1.811 1.00 0.00 H > ATOM 53 N ALA A 6 11.033 8.754 -1.992 1.00 0.00 N > ATOM 54 CA ALA A 6 11.507 9.972 -2.639 1.00 0.00 C > ATOM 55 C ALA A 6 12.925 10.314 -2.198 1.00 0.00 C > ATOM 56 O ALA A 6 13.891 10.029 -2.906 1.00 0.00 O > ATOM 57 CB ALA A 6 10.567 11.130 -2.341 1.00 0.00 C > ATOM 58 H ALA A 6 10.967 7.904 -2.533 1.00 0.00 H > ATOM 59 HA ALA A 6 11.524 9.799 -3.715 1.00 0.00 H > ATOM 60 1HB ALA A 6 10.934 12.032 -2.830 1.00 0.00 H > ATOM 61 2HB ALA A 6 9.570 10.895 -2.714 1.00 0.00 H > ATOM 62 3HB ALA A 6 10.521 11.295 -1.265 1.00 0.00 H > ATOM 63 N ALA A 7 13.042 10.926 -1.025 1.00 0.00 N > ATOM 64 CA ALA A 7 14.346 11.232 -0.448 1.00 0.00 C > ATOM 65 C ALA A 7 15.013 12.391 -1.176 1.00 0.00 C > ATOM 66 O ALA A 7 14.977 13.531 -0.713 1.00 0.00 O > ATOM 67 CB ALA A 7 15.241 10.002 -0.480 1.00 0.00 C > ATOM 68 H ALA A 7 12.207 11.186 -0.520 1.00 0.00 H > ATOM 69 HA ALA A 7 14.195 11.532 0.590 1.00 0.00 H > ATOM 70 1HB ALA A 7 16.211 10.246 -0.046 1.00 0.00 H > ATOM 71 2HB ALA A 7 14.778 9.199 0.094 1.00 0.00 H > ATOM 72 3HB ALA A 7 15.377 9.678 -1.511 1.00 0.00 H > ATOM 73 N ALA A 8 15.621 12.093 -2.319 1.00 0.00 N > ATOM 74 CA ALA A 8 16.224 13.123 -3.157 1.00 0.00 C > ATOM 75 C ALA A 8 17.518 13.644 -2.546 1.00 0.00 C > ATOM 76 O ALA A 8 18.611 13.236 -2.940 1.00 0.00 O > ATOM 77 CB ALA A 8 15.245 14.267 -3.377 1.00 0.00 C > ATOM 78 H ALA A 8 15.668 11.129 -2.615 1.00 0.00 H > ATOM 79 HA ALA A 8 16.466 12.676 -4.122 1.00 0.00 H > ATOM 80 1HB ALA A 8 15.710 15.028 -4.005 1.00 0.00 H > ATOM 81 2HB ALA A 8 14.348 13.890 -3.868 1.00 0.00 H > ATOM 82 3HB ALA A 8 14.976 14.705 -2.417 1.00 0.00 H > ATOM 83 N ALA A 9 17.389 14.547 -1.580 1.00 0.00 N > ATOM 84 CA ALA A 9 18.543 15.062 -0.853 1.00 0.00 C > ATOM 85 C ALA A 9 19.352 16.024 -1.713 1.00 0.00 C > ATOM 86 O ALA A 9 19.223 17.242 -1.589 1.00 0.00 O > ATOM 87 CB ALA A 9 19.422 13.916 -0.373 1.00 0.00 C > ATOM 88 H ALA A 9 16.467 14.885 -1.343 1.00 0.00 H > ATOM 89 HA ALA A 9 18.179 15.614 0.014 1.00 0.00 H > ATOM 90 1HB ALA A 9 20.279 14.316 0.168 1.00 0.00 H > ATOM 91 2HB ALA A 9 18.846 13.268 0.288 1.00 0.00 H > ATOM 92 3HB ALA A 9 19.770 13.341 -1.230 1.00 0.00 H > ATOM 93 N ALA A 10 20.186 15.471 -2.587 1.00 0.00 N > ATOM 94 CA ALA A 10 20.954 16.276 -3.529 1.00 0.00 C > ATOM 95 C ALA A 10 22.092 17.006 -2.829 1.00 0.00 C > ATOM 96 O ALA A 10 23.242 16.568 -2.870 1.00 0.00 O > ATOM 97 CB ALA A 10 20.046 17.269 -4.240 1.00 0.00 C > ATOM 98 H ALA A 10 20.290 14.466 -2.599 1.00 0.00 H > ATOM 99 HA ALA A 10 21.392 15.606 -4.269 1.00 0.00 H > ATOM 100 1HB ALA A 10 20.635 17.863 -4.940 1.00 0.00 H > ATOM 101 2HB ALA A 10 19.272 16.729 -4.784 1.00 0.00 H > ATOM 102 3HB ALA A 10 19.583 17.927 -3.507 1.00 0.00 H > ATOM 103 N ALA A 11 21.766 18.123 -2.186 1.00 0.00 N > ATOM 104 CA ALA A 11 22.743 18.870 -1.404 1.00 0.00 C > ATOM 105 C ALA A 11 23.717 19.616 -2.308 1.00 0.00 C > ATOM 106 O ALA A 11 23.568 20.815 -2.541 1.00 0.00 O > ATOM 107 CB ALA A 11 23.498 17.938 -0.468 1.00 0.00 C > ATOM 108 H ALA A 11 20.816 18.462 -2.241 1.00 0.00 H > ATOM 109 HA ALA A 11 22.207 19.610 -0.809 1.00 0.00 H > ATOM 110 1HB ALA A 11 24.224 18.511 0.109 1.00 0.00 H > ATOM 111 2HB ALA A 11 22.794 17.456 0.211 1.00 0.00 H > ATOM 112 3HB ALA A 11 24.016 17.179 -1.051 1.00 0.00 H > ATOM 113 N ALA A 12 24.714 18.898 -2.813 1.00 0.00 N > ATOM 114 CA ALA A 12 25.666 19.469 -3.760 1.00 0.00 C > ATOM 115 C ALA A 12 26.634 20.417 -3.064 1.00 0.00 C > ATOM 116 O ALA A 12 27.765 20.045 -2.752 1.00 0.00 O > ATOM 117 CB ALA A 12 24.931 20.192 -4.879 1.00 0.00 C > ATOM 118 H ALA A 12 24.816 17.933 -2.535 1.00 0.00 H > ATOM 119 HA ALA A 12 26.247 18.653 -4.189 1.00 0.00 H > ATOM 120 1HB ALA A 12 25.654 20.612 -5.577 1.00 0.00 H > ATOM 121 2HB ALA A 12 24.286 19.488 -5.405 1.00 0.00 H > ATOM 122 3HB ALA A 12 24.325 20.993 -4.458 1.00 0.00 H > ATOM 123 N ALA A 13 26.183 21.643 -2.823 1.00 0.00 N > ATOM 124 CA ALA A 13 26.976 22.621 -2.087 1.00 0.00 C > ATOM 125 C ALA A 13 28.120 23.155 -2.939 1.00 0.00 C > ATOM 126 O ALA A 13 28.027 24.241 -3.510 1.00 0.00 O > ATOM 127 CB ALA A 13 27.515 22.007 -0.803 1.00 0.00 C > ATOM 128 H ALA A 13 25.266 21.905 -3.157 1.00 0.00 H > ATOM 129 HA ALA A 13 26.329 23.460 -1.833 1.00 0.00 H > ATOM 130 1HB ALA A 13 28.105 22.749 -0.265 1.00 0.00 H > ATOM 131 2HB ALA A 13 26.683 21.683 -0.178 1.00 0.00 H > ATOM 132 3HB ALA A 13 28.142 21.151 -1.044 1.00 0.00 H > ATOM 133 N ALA A 14 29.200 22.384 -3.022 1.00 0.00 N > ATOM 134 CA ALA A 14 30.330 22.737 -3.872 1.00 0.00 C > ATOM 135 C ALA A 14 31.133 23.884 -3.273 1.00 0.00 C > ATOM 136 O ALA A 14 32.173 23.668 -2.650 1.00 0.00 O > ATOM 137 CB ALA A 14 29.849 23.102 -5.269 1.00 0.00 C > ATOM 138 H ALA A 14 29.238 21.532 -2.481 1.00 0.00 H > ATOM 139 HA ALA A 14 30.986 21.870 -3.940 1.00 0.00 H > ATOM 140 1HB ALA A 14 30.704 23.363 -5.892 1.00 0.00 H > ATOM 141 2HB ALA A 14 29.326 22.251 -5.707 1.00 0.00 H > ATOM 142 3HB ALA A 14 29.171 23.952 -5.209 1.00 0.00 H > ATOM 143 N ALA A 15 30.645 25.105 -3.465 1.00 0.00 N > ATOM 144 CA ALA A 15 31.269 26.282 -2.871 1.00 0.00 C > ATOM 145 C ALA A 15 32.568 26.634 -3.584 1.00 0.00 C > ATOM 146 O ALA A 15 32.601 27.528 -4.431 1.00 0.00 O > ATOM 147 CB ALA A 15 31.524 26.055 -1.388 1.00 0.00 C > ATOM 148 H ALA A 15 29.820 25.221 -4.036 1.00 0.00 H > ATOM 149 HA ALA A 15 30.586 27.123 -2.988 1.00 0.00 H > ATOM 150 1HB ALA A 15 31.991 26.942 -0.960 1.00 0.00 H > ATOM 151 2HB ALA A 15 30.579 25.862 -0.882 1.00 0.00 H > ATOM 152 3HB ALA A 15 32.186 25.200 -1.260 1.00 0.00 H > ATOM 153 N ALA A 16 33.639 25.928 -3.237 1.00 0.00 N > ATOM 154 CA ALA A 16 34.923 26.106 -3.903 1.00 0.00 C > ATOM 155 C ALA A 16 35.586 27.411 -3.481 1.00 0.00 C > ATOM 156 O ALA A 16 36.471 27.421 -2.625 1.00 0.00 O > ATOM 157 CB ALA A 16 34.747 26.066 -5.414 1.00 0.00 C > ATOM 158 H ALA A 16 33.560 25.250 -2.493 1.00 0.00 H > ATOM 159 HA ALA A 16 35.577 25.287 -3.602 1.00 0.00 H > ATOM 160 1HB ALA A 16 35.715 26.201 -5.897 1.00 0.00 H > ATOM 161 2HB ALA A 16 34.326 25.104 -5.706 1.00 0.00 H > ATOM 162 3HB ALA A 16 34.074 26.865 -5.722 1.00 0.00 H > ATOM 163 N ALA A 17 35.153 28.511 -4.087 1.00 0.00 N > ATOM 164 CA ALA A 17 35.642 29.834 -3.715 1.00 0.00 C > ATOM 165 C ALA A 17 37.063 30.056 -4.217 1.00 0.00 C > ATOM 166 O ALA A 17 37.275 30.697 -5.246 1.00 0.00 O > ATOM 167 CB ALA A 17 35.579 30.017 -2.206 1.00 0.00 C > ATOM 168 H ALA A 17 34.467 28.430 -4.824 1.00 0.00 H > ATOM 169 HA ALA A 17 35.000 30.577 -4.188 1.00 0.00 H > ATOM 170 1HB ALA A 17 35.948 31.009 -1.944 1.00 0.00 H > ATOM 171 2HB ALA A 17 34.548 29.912 -1.869 1.00 0.00 H > ATOM 172 3HB ALA A 17 36.197 29.262 -1.722 1.00 0.00 H > ATOM 173 N ALA A 18 38.034 29.523 -3.484 1.00 0.00 N > ATOM 174 CA ALA A 18 39.431 29.589 -3.898 1.00 0.00 C > ATOM 175 C ALA A 18 39.994 30.992 -3.714 1.00 0.00 C > ATOM 176 O ALA A 18 40.679 31.273 -2.731 1.00 0.00 O > ATOM 177 CB ALA A 18 39.576 29.146 -5.346 1.00 0.00 C > ATOM 178 H ALA A 18 37.799 29.060 -2.618 1.00 0.00 H > ATOM 179 HA ALA A 18 40.004 28.913 -3.263 1.00 0.00 H > ATOM 180 1HB ALA A 18 40.624 29.201 -5.641 1.00 0.00 H > ATOM 181 2HB ALA A 18 39.223 28.120 -5.450 1.00 0.00 H > ATOM 182 3HB ALA A 18 38.985 29.799 -5.987 1.00 0.00 H > ATOM 183 N ALA A 19 39.701 31.871 -4.667 1.00 0.00 N > ATOM 184 CA ALA A 19 40.105 33.269 -4.570 1.00 0.00 C > ATOM 185 C ALA A 19 41.600 33.428 -4.814 1.00 0.00 C > ATOM 186 O ALA A 19 42.025 33.788 -5.911 1.00 0.00 O > ATOM 187 CB ALA A 19 39.727 33.837 -3.210 1.00 0.00 C > ATOM 188 H ALA A 19 39.185 31.563 -5.478 1.00 0.00 H > ATOM 189 HA ALA A 19 39.579 33.828 -5.344 1.00 0.00 H > ATOM 190 1HB ALA A 19 40.035 34.881 -3.153 1.00 0.00 H > ATOM 191 2HB ALA A 19 38.648 33.769 -3.074 1.00 0.00 H > ATOM 192 3HB ALA A 19 40.227 33.269 -2.427 1.00 0.00 H > ATOM 193 N ALA A 20 42.394 33.158 -3.783 1.00 0.00 N > ATOM 194 CA ALA A 20 43.847 33.187 -3.907 1.00 0.00 C > ATOM 195 C ALA A 20 44.363 34.618 -3.994 1.00 0.00 C > ATOM 196 O ALA A 20 44.827 35.182 -3.004 1.00 0.00 O > ATOM 197 CB ALA A 20 44.291 32.390 -5.124 1.00 0.00 C > ATOM 198 H ALA A 20 41.981 32.926 -2.891 1.00 0.00 H > ATOM 199 HA ALA A 20 44.272 32.733 -3.012 1.00 0.00 H > ATOM 200 1HB ALA A 20 45.378 32.421 -5.203 1.00 0.00 H > ATOM 201 2HB ALA A 20 43.965 31.355 -5.020 1.00 0.00 H > ATOM 202 3HB ALA A 20 43.850 32.820 -6.022 1.00 0.00 H > ATOM 203 N ALA A 21 44.279 35.200 -5.186 1.00 0.00 N > ATOM 204 CA ALA A 21 44.658 36.594 -5.386 1.00 0.00 C > ATOM 205 C ALA A 21 46.172 36.763 -5.354 1.00 0.00 C > ATOM 206 O ALA A 21 46.819 36.845 -6.398 1.00 0.00 O > ATOM 207 CB ALA A 21 44.005 37.477 -4.333 1.00 0.00 C > ATOM 208 H ALA A 21 43.944 34.664 -5.973 1.00 0.00 H > ATOM 209 HA ALA A 21 44.308 36.902 -6.371 1.00 0.00 H > ATOM 210 1HB ALA A 21 44.298 38.514 -4.496 1.00 0.00 H > ATOM 211 2HB ALA A 21 42.921 37.390 -4.406 1.00 0.00 H > ATOM 212 3HB ALA A 21 44.327 37.161 -3.342 1.00 0.00 H > ATOM 213 N ALA A 22 46.731 36.814 -4.150 1.00 0.00 N > ATOM 214 CA ALA A 22 48.177 36.887 -3.979 1.00 0.00 C > ATOM 215 C ALA A 22 48.705 38.270 -4.339 1.00 0.00 C > ATOM 216 O ALA A 22 48.953 39.098 -3.462 1.00 0.00 O > ATOM 217 CB ALA A 22 48.864 35.823 -4.823 1.00 0.00 C > ATOM 218 H ALA A 22 46.139 36.802 -3.332 1.00 0.00 H > ATOM 219 HA ALA A 22 48.404 36.706 -2.929 1.00 0.00 H > ATOM 220 1HB ALA A 22 49.944 35.891 -4.685 1.00 0.00 H > ATOM 221 2HB ALA A 22 48.520 34.836 -4.514 1.00 0.00 H > ATOM 222 3HB ALA A 22 48.623 35.980 -5.873 1.00 0.00 H > ATOM 223 N ALA A 23 48.875 38.515 -5.634 1.00 0.00 N > ATOM 224 CA ALA A 23 49.288 39.827 -6.117 1.00 0.00 C > ATOM 225 C ALA A 23 50.761 40.083 -5.826 1.00 0.00 C > ATOM 226 O ALA A 23 51.614 39.918 -6.698 1.00 0.00 O > ATOM 227 CB ALA A 23 48.428 40.917 -5.494 1.00 0.00 C > ATOM 228 H ALA A 23 48.713 37.774 -6.300 1.00 0.00 H > ATOM 229 HA ALA A 23 49.153 39.847 -7.199 1.00 0.00 H > ATOM 230 1HB ALA A 23 48.749 41.890 -5.865 1.00 0.00 H > ATOM 231 2HB ALA A 23 47.384 40.753 -5.759 1.00 0.00 H > ATOM 232 3HB ALA A 23 48.535 40.889 -4.410 1.00 0.00 H > ATOM 233 N ALA A 24 51.054 40.486 -4.594 1.00 0.00 N > ATOM 234 CA ALA A 24 52.420 40.804 -4.197 1.00 0.00 C > ATOM 235 C ALA A 24 52.929 42.046 -4.918 1.00 0.00 C > ATOM 236 O ALA A 24 52.522 42.332 -6.044 1.00 0.00 O > ATOM 237 OXT ALA A 24 53.736 42.759 -4.389 1.00 0.00 O > ATOM 238 CB ALA A 24 53.339 39.622 -4.467 1.00 0.00 C > ATOM 239 H ALA A 24 50.311 40.575 -3.916 1.00 0.00 H > ATOM 240 HA ALA A 24 52.421 41.015 -3.127 1.00 0.00 H > ATOM 241 1HB ALA A 24 54.355 39.875 -4.165 1.00 0.00 H > ATOM 242 2HB ALA A 24 52.996 38.757 -3.898 1.00 0.00 H > ATOM 243 3HB ALA A 24 53.325 39.386 -5.530 1.00 0.00 H 526,550c526,550 < pose -29.4035 38.7985 18.8954 0.015 -5.71033 0 -15.4825 0 0 0 0 27.5077 2.28978 0 -6.82208 0 18.5698 48.6579 < ALA:NtermProteinFull_1 -0.65311 0.76252 0.55358 0.00105 0.0932 0 0 0 0 0 0 0 0.17283 0 0 0 0.77374 1.70381 < ALA_2 -0.88543 1.49094 0.66068 0.00059 0.06624 0 0 0 0 0 0 1.24977 0.10137 0 -0.33361 0 0.77374 3.1243 < ALA_3 -1.30348 1.71245 0.80227 0.00059 -0.31472 0 0 0 0 0 0 1.25084 0.09777 0 -0.30906 0 0.77374 2.7104 < ALA_4 -1.29932 1.71254 0.79869 0.00059 -0.32239 0 0 0 0 0 0 1.25101 0.10018 0 -0.30781 0 0.77374 2.70723 < ALA_5 -1.29973 1.71178 0.7986 0.00059 -0.32222 0 0 0 0 0 0 1.25095 0.09926 0 -0.30874 0 0.77374 2.70424 < ALA_6 -1.29958 1.71226 0.79864 0.00059 -0.3223 0 0 0 0 0 0 1.25098 0.09925 0 -0.30839 0 0.77374 2.70518 < ALA_7 -1.2996 1.71225 0.79862 0.00059 -0.32231 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_8 -1.2996 1.71225 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_9 -1.2996 1.71225 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_10 -1.2996 1.71225 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_11 -1.2996 1.71225 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_12 -1.2996 1.71225 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_13 -1.2996 1.71225 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_14 -1.2996 1.71225 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_15 -1.2996 1.71225 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_16 -1.2996 1.71225 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_17 -1.29961 1.71225 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_18 -1.29961 1.71225 0.79862 0.00059 -0.32231 0 0 0 0 0 0 1.25098 0.09925 0 -0.30838 0 0.77374 2.70513 < ALA_19 -1.29957 1.71224 0.79862 0.00059 -0.32234 0 0 0 0 0 0 1.25098 0.09926 0 -0.30838 0 0.77374 2.70515 < ALA_20 -1.29967 1.71247 0.79861 0.00059 -0.32231 0 0 0 0 0 0 1.25096 0.09882 0 -0.30841 0 0.77374 2.7048 < ALA_21 -1.3002 1.71204 0.79863 0.00059 -0.32175 0 0 0 0 0 0 1.251 0.09987 0 -0.3082 0 0.77374 2.70572 < ALA_22 -1.28418 1.70857 0.80721 0.00059 -0.33203 0 0 0 0 0 0 1.25079 0.10803 0 -0.30874 0 0.77374 2.72398 < ALA_23 -1.06849 1.51708 0.89977 0.00059 0.28458 0 0 0 0 0 0 1.23873 0.02213 0 -0.32014 0 0.77374 3.348 < ALA:CtermProteinFull_24 -0.81546 0.78661 0.79667 0.00095 0.29349 0 0 0 0 0 0 0 0 0 0 0 0.77374 1.836 --- > pose -29.4037 38.7979 18.8956 0.015 -5.71077 0 -15.4831 0 0 0 0 27.5086 2.29037 0 -6.82177 0 18.5698 48.6579 > ALA:NtermProteinFull_1 -0.65312 0.76244 0.55368 0.00105 0.09314 0 0 0 0 0 0 0 0.1733 0 0 0 0.77374 1.70423 > ALA_2 -0.88544 1.49053 0.6607 0.00059 0.06631 0 0 0 0 0 0 1.25061 0.10088 0 -0.33345 0 0.77374 3.12446 > ALA_3 -1.30352 1.71266 0.80235 0.00059 -0.31498 0 0 0 0 0 0 1.25087 0.09778 0 -0.30874 0 0.77374 2.71076 > ALA_4 -1.29936 1.71253 0.7987 0.00059 -0.3224 0 0 0 0 0 0 1.25089 0.10026 0 -0.30783 0 0.77374 2.70712 > ALA_5 -1.29973 1.71171 0.7986 0.00059 -0.32218 0 0 0 0 0 0 1.25097 0.09927 0 -0.30876 0 0.77374 2.70422 > ALA_6 -1.29957 1.71225 0.79864 0.00059 -0.32231 0 0 0 0 0 0 1.25099 0.09926 0 -0.30839 0 0.77374 2.7052 > ALA_7 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_8 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_9 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_10 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_11 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_12 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_13 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_14 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_15 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_16 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_17 -1.29961 1.71224 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_18 -1.29961 1.71223 0.79862 0.00059 -0.32232 0 0 0 0 0 0 1.25099 0.09926 0 -0.30838 0 0.77374 2.70514 > ALA_19 -1.29957 1.71222 0.79862 0.00059 -0.32234 0 0 0 0 0 0 1.25099 0.09929 0 -0.30838 0 0.77374 2.70517 > ALA_20 -1.29968 1.71247 0.79861 0.00059 -0.32231 0 0 0 0 0 0 1.25097 0.0988 0 -0.30841 0 0.77374 2.70478 > ALA_21 -1.30024 1.71203 0.79863 0.00059 -0.32172 0 0 0 0 0 0 1.25102 0.09988 0 -0.30819 0 0.77374 2.70574 > ALA_22 -1.28418 1.70827 0.80721 0.00059 -0.33196 0 0 0 0 0 0 1.25077 0.10858 0 -0.30874 0 0.77374 2.72429 > ALA_23 -1.0685 1.51708 0.89972 0.00059 0.28447 0 0 0 0 0 0 1.23864 0.0219 0 -0.32031 0 0.77374 3.34733 > ALA:CtermProteinFull_24 -0.81543 0.78685 0.79661 0.00095 0.29336 0 0 0 0 0 0 0 0 0 0 0 0.77374 1.83608 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/S_0020.pdb /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/S_0020.pdb 13c13 < ATOM 4 O ALA A 1 2.566 1.880 0.997 1.00 0.00 O --- > ATOM 4 O ALA A 1 2.568 1.879 0.996 1.00 0.00 O 22,252c22,252 < ATOM 13 N ALA A 2 1.850 2.111 -1.124 1.00 0.00 N < ATOM 14 CA ALA A 2 2.228 3.516 -1.220 1.00 0.00 C < ATOM 15 C ALA A 2 3.742 3.675 -1.281 1.00 0.00 C < ATOM 16 O ALA A 2 4.314 3.851 -2.356 1.00 0.00 O < ATOM 17 CB ALA A 2 1.661 4.299 -0.044 1.00 0.00 C < ATOM 18 H ALA A 2 1.456 1.651 -1.932 1.00 0.00 H < ATOM 19 HA ALA A 2 1.813 3.916 -2.144 1.00 0.00 H < ATOM 20 1HB ALA A 2 1.952 5.346 -0.130 1.00 0.00 H < ATOM 21 2HB ALA A 2 0.574 4.223 -0.048 1.00 0.00 H < ATOM 22 3HB ALA A 2 2.050 3.889 0.887 1.00 0.00 H < ATOM 23 N ALA A 3 4.386 3.613 -0.120 1.00 0.00 N < ATOM 24 CA ALA A 3 5.841 3.664 -0.048 1.00 0.00 C < ATOM 25 C ALA A 3 6.358 5.072 -0.316 1.00 0.00 C < ATOM 26 O ALA A 3 6.677 5.814 0.612 1.00 0.00 O < ATOM 27 CB ALA A 3 6.455 2.679 -1.031 1.00 0.00 C < ATOM 28 H ALA A 3 3.853 3.529 0.734 1.00 0.00 H < ATOM 29 HA ALA A 3 6.140 3.386 0.963 1.00 0.00 H < ATOM 30 1HB ALA A 3 7.542 2.728 -0.965 1.00 0.00 H < ATOM 31 2HB ALA A 3 6.123 1.669 -0.790 1.00 0.00 H < ATOM 32 3HB ALA A 3 6.142 2.932 -2.043 1.00 0.00 H < ATOM 33 N ALA A 4 6.437 5.433 -1.592 1.00 0.00 N < ATOM 34 CA ALA A 4 6.834 6.781 -1.983 1.00 0.00 C < ATOM 35 C ALA A 4 8.327 6.998 -1.776 1.00 0.00 C < ATOM 36 O ALA A 4 9.113 6.915 -2.720 1.00 0.00 O < ATOM 37 CB ALA A 4 6.036 7.815 -1.202 1.00 0.00 C < ATOM 38 H ALA A 4 6.218 4.758 -2.310 1.00 0.00 H < ATOM 39 HA ALA A 4 6.623 6.901 -3.046 1.00 0.00 H < ATOM 40 1HB ALA A 4 6.344 8.816 -1.505 1.00 0.00 H < ATOM 41 2HB ALA A 4 4.973 7.685 -1.406 1.00 0.00 H < ATOM 42 3HB ALA A 4 6.219 7.687 -0.137 1.00 0.00 H < ATOM 43 N ALA A 5 8.713 7.276 -0.535 1.00 0.00 N < ATOM 44 CA ALA A 5 10.121 7.421 -0.186 1.00 0.00 C < ATOM 45 C ALA A 5 10.687 8.734 -0.710 1.00 0.00 C < ATOM 46 O ALA A 5 10.806 9.710 0.032 1.00 0.00 O < ATOM 47 CB ALA A 5 10.925 6.246 -0.725 1.00 0.00 C < ATOM 48 H ALA A 5 8.013 7.389 0.184 1.00 0.00 H < ATOM 49 HA ALA A 5 10.201 7.433 0.902 1.00 0.00 H < ATOM 50 1HB ALA A 5 11.974 6.369 -0.456 1.00 0.00 H < ATOM 51 2HB ALA A 5 10.546 5.319 -0.296 1.00 0.00 H < ATOM 52 3HB ALA A 5 10.831 6.209 -1.809 1.00 0.00 H < ATOM 53 N ALA A 6 11.034 8.754 -1.992 1.00 0.00 N < ATOM 54 CA ALA A 6 11.507 9.971 -2.639 1.00 0.00 C < ATOM 55 C ALA A 6 12.924 10.314 -2.199 1.00 0.00 C < ATOM 56 O ALA A 6 13.891 10.029 -2.906 1.00 0.00 O < ATOM 57 CB ALA A 6 10.566 11.130 -2.342 1.00 0.00 C < ATOM 58 H ALA A 6 10.968 7.903 -2.532 1.00 0.00 H < ATOM 59 HA ALA A 6 11.525 9.798 -3.715 1.00 0.00 H < ATOM 60 1HB ALA A 6 10.933 12.031 -2.832 1.00 0.00 H < ATOM 61 2HB ALA A 6 9.569 10.894 -2.715 1.00 0.00 H < ATOM 62 3HB ALA A 6 10.521 11.294 -1.267 1.00 0.00 H < ATOM 63 N ALA A 7 13.042 10.927 -1.026 1.00 0.00 N < ATOM 64 CA ALA A 7 14.345 11.234 -0.449 1.00 0.00 C < ATOM 65 C ALA A 7 15.012 12.393 -1.178 1.00 0.00 C < ATOM 66 O ALA A 7 14.975 13.533 -0.716 1.00 0.00 O < ATOM 67 CB ALA A 7 15.241 10.004 -0.480 1.00 0.00 C < ATOM 68 H ALA A 7 12.207 11.187 -0.521 1.00 0.00 H < ATOM 69 HA ALA A 7 14.194 11.534 0.588 1.00 0.00 H < ATOM 70 1HB ALA A 7 16.210 10.249 -0.046 1.00 0.00 H < ATOM 71 2HB ALA A 7 14.778 9.202 0.095 1.00 0.00 H < ATOM 72 3HB ALA A 7 15.377 9.679 -1.510 1.00 0.00 H < ATOM 73 N ALA A 8 15.621 12.095 -2.321 1.00 0.00 N < ATOM 74 CA ALA A 8 16.223 13.124 -3.159 1.00 0.00 C < ATOM 75 C ALA A 8 17.517 13.645 -2.548 1.00 0.00 C < ATOM 76 O ALA A 8 18.610 13.237 -2.942 1.00 0.00 O < ATOM 77 CB ALA A 8 15.244 14.268 -3.380 1.00 0.00 C < ATOM 78 H ALA A 8 15.667 11.130 -2.616 1.00 0.00 H < ATOM 79 HA ALA A 8 16.466 12.676 -4.123 1.00 0.00 H < ATOM 80 1HB ALA A 8 15.708 15.028 -4.008 1.00 0.00 H < ATOM 81 2HB ALA A 8 14.347 13.889 -3.871 1.00 0.00 H < ATOM 82 3HB ALA A 8 14.974 14.705 -2.420 1.00 0.00 H < ATOM 83 N ALA A 9 17.387 14.549 -1.582 1.00 0.00 N < ATOM 84 CA ALA A 9 18.541 15.065 -0.856 1.00 0.00 C < ATOM 85 C ALA A 9 19.349 16.027 -1.717 1.00 0.00 C < ATOM 86 O ALA A 9 19.220 17.245 -1.593 1.00 0.00 O < ATOM 87 CB ALA A 9 19.420 13.920 -0.375 1.00 0.00 C < ATOM 88 H ALA A 9 16.465 14.887 -1.346 1.00 0.00 H < ATOM 89 HA ALA A 9 18.176 15.618 0.010 1.00 0.00 H < ATOM 90 1HB ALA A 9 20.277 14.321 0.166 1.00 0.00 H < ATOM 91 2HB ALA A 9 18.844 13.272 0.287 1.00 0.00 H < ATOM 92 3HB ALA A 9 19.768 13.345 -1.231 1.00 0.00 H < ATOM 93 N ALA A 10 20.184 15.473 -2.590 1.00 0.00 N < ATOM 94 CA ALA A 10 20.952 16.278 -3.532 1.00 0.00 C < ATOM 95 C ALA A 10 22.090 17.010 -2.832 1.00 0.00 C < ATOM 96 O ALA A 10 23.240 16.572 -2.872 1.00 0.00 O < ATOM 97 CB ALA A 10 20.044 17.270 -4.244 1.00 0.00 C < ATOM 98 H ALA A 10 20.289 14.469 -2.601 1.00 0.00 H < ATOM 99 HA ALA A 10 21.391 15.608 -4.271 1.00 0.00 H < ATOM 100 1HB ALA A 10 20.632 17.864 -4.944 1.00 0.00 H < ATOM 101 2HB ALA A 10 19.270 16.729 -4.788 1.00 0.00 H < ATOM 102 3HB ALA A 10 19.580 17.929 -3.512 1.00 0.00 H < ATOM 103 N ALA A 11 21.763 18.126 -2.190 1.00 0.00 N < ATOM 104 CA ALA A 11 22.739 18.875 -1.409 1.00 0.00 C < ATOM 105 C ALA A 11 23.713 19.620 -2.312 1.00 0.00 C < ATOM 106 O ALA A 11 23.564 20.819 -2.547 1.00 0.00 O < ATOM 107 CB ALA A 11 23.494 17.944 -0.471 1.00 0.00 C < ATOM 108 H ALA A 11 20.813 18.465 -2.245 1.00 0.00 H < ATOM 109 HA ALA A 11 22.203 19.615 -0.815 1.00 0.00 H < ATOM 110 1HB ALA A 11 24.220 18.518 0.105 1.00 0.00 H < ATOM 111 2HB ALA A 11 22.791 17.462 0.208 1.00 0.00 H < ATOM 112 3HB ALA A 11 24.013 17.184 -1.054 1.00 0.00 H < ATOM 113 N ALA A 12 24.711 18.903 -2.817 1.00 0.00 N < ATOM 114 CA ALA A 12 25.663 19.473 -3.764 1.00 0.00 C < ATOM 115 C ALA A 12 26.630 20.422 -3.068 1.00 0.00 C < ATOM 116 O ALA A 12 27.761 20.051 -2.755 1.00 0.00 O < ATOM 117 CB ALA A 12 24.928 20.194 -4.884 1.00 0.00 C < ATOM 118 H ALA A 12 24.813 17.937 -2.538 1.00 0.00 H < ATOM 119 HA ALA A 12 26.245 18.657 -4.192 1.00 0.00 H < ATOM 120 1HB ALA A 12 25.651 20.615 -5.582 1.00 0.00 H < ATOM 121 2HB ALA A 12 24.283 19.489 -5.410 1.00 0.00 H < ATOM 122 3HB ALA A 12 24.322 20.996 -4.464 1.00 0.00 H < ATOM 123 N ALA A 13 26.178 21.648 -2.828 1.00 0.00 N < ATOM 124 CA ALA A 13 26.971 22.626 -2.093 1.00 0.00 C < ATOM 125 C ALA A 13 28.116 23.160 -2.946 1.00 0.00 C < ATOM 126 O ALA A 13 28.022 24.246 -3.517 1.00 0.00 O < ATOM 127 CB ALA A 13 27.510 22.014 -0.808 1.00 0.00 C < ATOM 128 H ALA A 13 25.262 21.909 -3.164 1.00 0.00 H < ATOM 129 HA ALA A 13 26.324 23.466 -1.840 1.00 0.00 H < ATOM 130 1HB ALA A 13 28.099 22.757 -0.271 1.00 0.00 H < ATOM 131 2HB ALA A 13 26.678 21.690 -0.183 1.00 0.00 H < ATOM 132 3HB ALA A 13 28.137 21.158 -1.049 1.00 0.00 H < ATOM 133 N ALA A 14 29.195 22.390 -3.027 1.00 0.00 N < ATOM 134 CA ALA A 14 30.326 22.743 -3.877 1.00 0.00 C < ATOM 135 C ALA A 14 31.128 23.891 -3.279 1.00 0.00 C < ATOM 136 O ALA A 14 32.167 23.675 -2.655 1.00 0.00 O < ATOM 137 CB ALA A 14 29.845 23.106 -5.275 1.00 0.00 C < ATOM 138 H ALA A 14 29.234 21.538 -2.486 1.00 0.00 H < ATOM 139 HA ALA A 14 30.983 21.875 -3.944 1.00 0.00 H < ATOM 140 1HB ALA A 14 30.700 23.367 -5.898 1.00 0.00 H < ATOM 141 2HB ALA A 14 29.323 22.255 -5.713 1.00 0.00 H < ATOM 142 3HB ALA A 14 29.166 23.955 -5.216 1.00 0.00 H < ATOM 143 N ALA A 15 30.640 25.111 -3.472 1.00 0.00 N < ATOM 144 CA ALA A 15 31.263 26.289 -2.880 1.00 0.00 C < ATOM 145 C ALA A 15 32.562 26.641 -3.592 1.00 0.00 C < ATOM 146 O ALA A 15 32.595 27.533 -4.440 1.00 0.00 O < ATOM 147 CB ALA A 15 31.518 26.064 -1.396 1.00 0.00 C < ATOM 148 H ALA A 15 29.815 25.226 -4.044 1.00 0.00 H < ATOM 149 HA ALA A 15 30.579 27.129 -2.997 1.00 0.00 H < ATOM 150 1HB ALA A 15 31.983 26.951 -0.968 1.00 0.00 H < ATOM 151 2HB ALA A 15 30.572 25.870 -0.890 1.00 0.00 H < ATOM 152 3HB ALA A 15 32.180 25.209 -1.267 1.00 0.00 H < ATOM 153 N ALA A 16 33.633 25.935 -3.244 1.00 0.00 N < ATOM 154 CA ALA A 16 34.918 26.113 -3.909 1.00 0.00 C < ATOM 155 C ALA A 16 35.580 27.419 -3.489 1.00 0.00 C < ATOM 156 O ALA A 16 36.464 27.430 -2.632 1.00 0.00 O < ATOM 157 CB ALA A 16 34.742 26.072 -5.420 1.00 0.00 C < ATOM 158 H ALA A 16 33.554 25.258 -2.499 1.00 0.00 H < ATOM 159 HA ALA A 16 35.572 25.295 -3.607 1.00 0.00 H < ATOM 160 1HB ALA A 16 35.710 26.206 -5.903 1.00 0.00 H < ATOM 161 2HB ALA A 16 34.322 25.109 -5.711 1.00 0.00 H < ATOM 162 3HB ALA A 16 34.069 26.870 -5.730 1.00 0.00 H < ATOM 163 N ALA A 17 35.146 28.519 -4.096 1.00 0.00 N < ATOM 164 CA ALA A 17 35.635 29.841 -3.725 1.00 0.00 C < ATOM 165 C ALA A 17 37.056 30.064 -4.227 1.00 0.00 C < ATOM 166 O ALA A 17 37.268 30.704 -5.256 1.00 0.00 O < ATOM 167 CB ALA A 17 35.571 30.026 -2.216 1.00 0.00 C < ATOM 168 H ALA A 17 34.461 28.436 -4.833 1.00 0.00 H < ATOM 169 HA ALA A 17 34.993 30.584 -4.199 1.00 0.00 H < ATOM 170 1HB ALA A 17 35.939 31.019 -1.955 1.00 0.00 H < ATOM 171 2HB ALA A 17 34.540 29.922 -1.880 1.00 0.00 H < ATOM 172 3HB ALA A 17 36.189 29.272 -1.731 1.00 0.00 H < ATOM 173 N ALA A 18 38.027 29.532 -3.492 1.00 0.00 N < ATOM 174 CA ALA A 18 39.424 29.598 -3.905 1.00 0.00 C < ATOM 175 C ALA A 18 39.986 31.002 -3.723 1.00 0.00 C < ATOM 176 O ALA A 18 40.671 31.284 -2.740 1.00 0.00 O < ATOM 177 CB ALA A 18 39.570 29.154 -5.353 1.00 0.00 C < ATOM 178 H ALA A 18 37.792 29.070 -2.626 1.00 0.00 H < ATOM 179 HA ALA A 18 39.997 28.924 -3.270 1.00 0.00 H < ATOM 180 1HB ALA A 18 40.618 29.209 -5.647 1.00 0.00 H < ATOM 181 2HB ALA A 18 39.217 28.128 -5.456 1.00 0.00 H < ATOM 182 3HB ALA A 18 38.979 29.806 -5.995 1.00 0.00 H < ATOM 183 N ALA A 19 39.693 31.880 -4.677 1.00 0.00 N < ATOM 184 CA ALA A 19 40.097 33.278 -4.582 1.00 0.00 C < ATOM 185 C ALA A 19 41.592 33.437 -4.824 1.00 0.00 C < ATOM 186 O ALA A 19 42.018 33.796 -5.922 1.00 0.00 O < ATOM 187 CB ALA A 19 39.718 33.847 -3.222 1.00 0.00 C < ATOM 188 H ALA A 19 39.178 31.571 -5.488 1.00 0.00 H < ATOM 189 HA ALA A 19 39.571 33.835 -5.357 1.00 0.00 H < ATOM 190 1HB ALA A 19 40.026 34.891 -3.167 1.00 0.00 H < ATOM 191 2HB ALA A 19 38.638 33.779 -3.087 1.00 0.00 H < ATOM 192 3HB ALA A 19 40.218 33.280 -2.439 1.00 0.00 H < ATOM 193 N ALA A 20 42.386 33.168 -3.793 1.00 0.00 N < ATOM 194 CA ALA A 20 43.838 33.199 -3.916 1.00 0.00 C < ATOM 195 C ALA A 20 44.354 34.629 -4.005 1.00 0.00 C < ATOM 196 O ALA A 20 44.817 35.195 -3.014 1.00 0.00 O < ATOM 197 CB ALA A 20 44.284 32.400 -5.132 1.00 0.00 C < ATOM 198 H ALA A 20 41.972 32.937 -2.901 1.00 0.00 H < ATOM 199 HA ALA A 20 44.263 32.745 -3.021 1.00 0.00 H < ATOM 200 1HB ALA A 20 45.371 32.432 -5.210 1.00 0.00 H < ATOM 201 2HB ALA A 20 43.958 31.365 -5.027 1.00 0.00 H < ATOM 202 3HB ALA A 20 43.843 32.829 -6.031 1.00 0.00 H < ATOM 203 N ALA A 21 44.270 35.210 -5.197 1.00 0.00 N < ATOM 204 CA ALA A 21 44.648 36.604 -5.398 1.00 0.00 C < ATOM 205 C ALA A 21 46.161 36.775 -5.365 1.00 0.00 C < ATOM 206 O ALA A 21 46.809 36.857 -6.409 1.00 0.00 O < ATOM 207 CB ALA A 21 43.993 37.488 -4.346 1.00 0.00 C < ATOM 208 H ALA A 21 43.936 34.673 -5.984 1.00 0.00 H < ATOM 209 HA ALA A 21 44.298 36.911 -6.384 1.00 0.00 H < ATOM 210 1HB ALA A 21 44.285 38.525 -4.510 1.00 0.00 H < ATOM 211 2HB ALA A 21 42.909 37.400 -4.420 1.00 0.00 H < ATOM 212 3HB ALA A 21 44.315 37.173 -3.355 1.00 0.00 H < ATOM 213 N ALA A 22 46.720 36.828 -4.161 1.00 0.00 N < ATOM 214 CA ALA A 22 48.166 36.903 -3.990 1.00 0.00 C < ATOM 215 C ALA A 22 48.691 38.287 -4.350 1.00 0.00 C < ATOM 216 O ALA A 22 48.938 39.116 -3.473 1.00 0.00 O < ATOM 217 CB ALA A 22 48.855 35.840 -4.831 1.00 0.00 C < ATOM 218 H ALA A 22 46.127 36.816 -3.343 1.00 0.00 H < ATOM 219 HA ALA A 22 48.392 36.723 -2.939 1.00 0.00 H < ATOM 220 1HB ALA A 22 49.934 35.909 -4.693 1.00 0.00 H < ATOM 221 2HB ALA A 22 48.512 34.852 -4.522 1.00 0.00 H < ATOM 222 3HB ALA A 22 48.614 35.995 -5.882 1.00 0.00 H < ATOM 223 N ALA A 23 48.862 38.531 -5.645 1.00 0.00 N < ATOM 224 CA ALA A 23 49.273 39.843 -6.130 1.00 0.00 C < ATOM 225 C ALA A 23 50.746 40.101 -5.838 1.00 0.00 C < ATOM 226 O ALA A 23 51.600 39.936 -6.709 1.00 0.00 O < ATOM 227 CB ALA A 23 48.412 40.932 -5.507 1.00 0.00 C < ATOM 228 H ALA A 23 48.702 37.788 -6.311 1.00 0.00 H < ATOM 229 HA ALA A 23 49.139 39.862 -7.211 1.00 0.00 H < ATOM 230 1HB ALA A 23 48.732 41.906 -5.879 1.00 0.00 H < ATOM 231 2HB ALA A 23 47.368 40.767 -5.773 1.00 0.00 H < ATOM 232 3HB ALA A 23 48.519 40.905 -4.424 1.00 0.00 H < ATOM 233 N ALA A 24 51.038 40.506 -4.606 1.00 0.00 N < ATOM 234 CA ALA A 24 52.403 40.826 -4.208 1.00 0.00 C < ATOM 235 C ALA A 24 52.911 42.067 -4.931 1.00 0.00 C < ATOM 236 O ALA A 24 52.505 42.351 -6.057 1.00 0.00 O < ATOM 237 OXT ALA A 24 53.717 42.782 -4.401 1.00 0.00 O < ATOM 238 CB ALA A 24 53.324 39.644 -4.477 1.00 0.00 C < ATOM 239 H ALA A 24 50.294 40.594 -3.928 1.00 0.00 H < ATOM 240 HA ALA A 24 52.404 41.038 -3.139 1.00 0.00 H < ATOM 241 1HB ALA A 24 54.340 39.899 -4.174 1.00 0.00 H < ATOM 242 2HB ALA A 24 52.982 38.780 -3.908 1.00 0.00 H < ATOM 243 3HB ALA A 24 53.311 39.407 -5.539 1.00 0.00 H --- > ATOM 13 N ALA A 2 1.847 2.112 -1.123 1.00 0.00 N > ATOM 14 CA ALA A 2 2.224 3.517 -1.218 1.00 0.00 C > ATOM 15 C ALA A 2 3.737 3.679 -1.281 1.00 0.00 C > ATOM 16 O ALA A 2 4.308 3.857 -2.357 1.00 0.00 O > ATOM 17 CB ALA A 2 1.657 4.298 -0.041 1.00 0.00 C > ATOM 18 H ALA A 2 1.454 1.653 -1.932 1.00 0.00 H > ATOM 19 HA ALA A 2 1.806 3.918 -2.141 1.00 0.00 H > ATOM 20 1HB ALA A 2 1.946 5.346 -0.126 1.00 0.00 H > ATOM 21 2HB ALA A 2 0.570 4.221 -0.043 1.00 0.00 H > ATOM 22 3HB ALA A 2 2.047 3.889 0.889 1.00 0.00 H > ATOM 23 N ALA A 3 4.383 3.617 -0.121 1.00 0.00 N > ATOM 24 CA ALA A 3 5.838 3.667 -0.050 1.00 0.00 C > ATOM 25 C ALA A 3 6.354 5.075 -0.319 1.00 0.00 C > ATOM 26 O ALA A 3 6.674 5.817 0.610 1.00 0.00 O > ATOM 27 CB ALA A 3 6.450 2.683 -1.036 1.00 0.00 C > ATOM 28 H ALA A 3 3.851 3.532 0.734 1.00 0.00 H > ATOM 29 HA ALA A 3 6.138 3.388 0.960 1.00 0.00 H > ATOM 30 1HB ALA A 3 7.537 2.732 -0.971 1.00 0.00 H > ATOM 31 2HB ALA A 3 6.118 1.673 -0.795 1.00 0.00 H > ATOM 32 3HB ALA A 3 6.135 2.937 -2.047 1.00 0.00 H > ATOM 33 N ALA A 4 6.433 5.438 -1.595 1.00 0.00 N > ATOM 34 CA ALA A 4 6.828 6.786 -1.985 1.00 0.00 C > ATOM 35 C ALA A 4 8.321 7.004 -1.778 1.00 0.00 C > ATOM 36 O ALA A 4 9.107 6.923 -2.722 1.00 0.00 O > ATOM 37 CB ALA A 4 6.029 7.819 -1.203 1.00 0.00 C > ATOM 38 H ALA A 4 6.214 4.762 -2.313 1.00 0.00 H > ATOM 39 HA ALA A 4 6.617 6.906 -3.047 1.00 0.00 H > ATOM 40 1HB ALA A 4 6.335 8.820 -1.506 1.00 0.00 H > ATOM 41 2HB ALA A 4 4.966 7.687 -1.407 1.00 0.00 H > ATOM 42 3HB ALA A 4 6.213 7.690 -0.138 1.00 0.00 H > ATOM 43 N ALA A 5 8.707 7.282 -0.537 1.00 0.00 N > ATOM 44 CA ALA A 5 10.115 7.429 -0.188 1.00 0.00 C > ATOM 45 C ALA A 5 10.678 8.744 -0.711 1.00 0.00 C > ATOM 46 O ALA A 5 10.797 9.719 0.031 1.00 0.00 O > ATOM 47 CB ALA A 5 10.920 6.256 -0.728 1.00 0.00 C > ATOM 48 H ALA A 5 8.007 7.394 0.182 1.00 0.00 H > ATOM 49 HA ALA A 5 10.195 7.440 0.899 1.00 0.00 H > ATOM 50 1HB ALA A 5 11.969 6.380 -0.459 1.00 0.00 H > ATOM 51 2HB ALA A 5 10.543 5.327 -0.299 1.00 0.00 H > ATOM 52 3HB ALA A 5 10.826 6.219 -1.812 1.00 0.00 H > ATOM 53 N ALA A 6 11.025 8.764 -1.994 1.00 0.00 N > ATOM 54 CA ALA A 6 11.497 9.982 -2.640 1.00 0.00 C > ATOM 55 C ALA A 6 12.914 10.326 -2.200 1.00 0.00 C > ATOM 56 O ALA A 6 13.881 10.043 -2.908 1.00 0.00 O > ATOM 57 CB ALA A 6 10.555 11.140 -2.342 1.00 0.00 C > ATOM 58 H ALA A 6 10.960 7.914 -2.535 1.00 0.00 H > ATOM 59 HA ALA A 6 11.515 9.810 -3.717 1.00 0.00 H > ATOM 60 1HB ALA A 6 10.921 12.042 -2.832 1.00 0.00 H > ATOM 61 2HB ALA A 6 9.559 10.903 -2.715 1.00 0.00 H > ATOM 62 3HB ALA A 6 10.510 11.304 -1.267 1.00 0.00 H > ATOM 63 N ALA A 7 13.032 10.939 -1.026 1.00 0.00 N > ATOM 64 CA ALA A 7 14.335 11.246 -0.450 1.00 0.00 C > ATOM 65 C ALA A 7 15.000 12.407 -1.179 1.00 0.00 C > ATOM 66 O ALA A 7 14.962 13.547 -0.715 1.00 0.00 O > ATOM 67 CB ALA A 7 15.232 10.018 -0.482 1.00 0.00 C > ATOM 68 H ALA A 7 12.196 11.198 -0.521 1.00 0.00 H > ATOM 69 HA ALA A 7 14.184 11.546 0.588 1.00 0.00 H > ATOM 70 1HB ALA A 7 16.201 10.263 -0.048 1.00 0.00 H > ATOM 71 2HB ALA A 7 14.770 9.215 0.092 1.00 0.00 H > ATOM 72 3HB ALA A 7 15.368 9.694 -1.513 1.00 0.00 H > ATOM 73 N ALA A 8 15.608 12.110 -2.322 1.00 0.00 N > ATOM 74 CA ALA A 8 16.209 13.141 -3.160 1.00 0.00 C > ATOM 75 C ALA A 8 17.503 13.663 -2.548 1.00 0.00 C > ATOM 76 O ALA A 8 18.596 13.257 -2.943 1.00 0.00 O > ATOM 77 CB ALA A 8 15.229 14.284 -3.379 1.00 0.00 C > ATOM 78 H ALA A 8 15.656 11.146 -2.618 1.00 0.00 H > ATOM 79 HA ALA A 8 16.452 12.694 -4.124 1.00 0.00 H > ATOM 80 1HB ALA A 8 15.692 15.045 -4.006 1.00 0.00 H > ATOM 81 2HB ALA A 8 14.333 13.905 -3.870 1.00 0.00 H > ATOM 82 3HB ALA A 8 14.959 14.721 -2.419 1.00 0.00 H > ATOM 83 N ALA A 9 17.373 14.566 -1.582 1.00 0.00 N > ATOM 84 CA ALA A 9 18.526 15.083 -0.855 1.00 0.00 C > ATOM 85 C ALA A 9 19.333 16.046 -1.716 1.00 0.00 C > ATOM 86 O ALA A 9 19.202 17.264 -1.591 1.00 0.00 O > ATOM 87 CB ALA A 9 19.407 13.938 -0.376 1.00 0.00 C > ATOM 88 H ALA A 9 16.451 14.903 -1.345 1.00 0.00 H > ATOM 89 HA ALA A 9 18.161 15.634 0.011 1.00 0.00 H > ATOM 90 1HB ALA A 9 20.264 14.340 0.165 1.00 0.00 H > ATOM 91 2HB ALA A 9 18.832 13.289 0.285 1.00 0.00 H > ATOM 92 3HB ALA A 9 19.756 13.364 -1.233 1.00 0.00 H > ATOM 93 N ALA A 10 20.168 15.494 -2.590 1.00 0.00 N > ATOM 94 CA ALA A 10 20.934 16.301 -3.532 1.00 0.00 C > ATOM 95 C ALA A 10 22.072 17.033 -2.831 1.00 0.00 C > ATOM 96 O ALA A 10 23.222 16.596 -2.873 1.00 0.00 O > ATOM 97 CB ALA A 10 20.025 17.293 -4.243 1.00 0.00 C > ATOM 98 H ALA A 10 20.273 14.490 -2.602 1.00 0.00 H > ATOM 99 HA ALA A 10 21.373 15.632 -4.272 1.00 0.00 H > ATOM 100 1HB ALA A 10 20.613 17.888 -4.942 1.00 0.00 H > ATOM 101 2HB ALA A 10 19.251 16.752 -4.787 1.00 0.00 H > ATOM 102 3HB ALA A 10 19.561 17.950 -3.509 1.00 0.00 H > ATOM 103 N ALA A 11 21.744 18.148 -2.188 1.00 0.00 N > ATOM 104 CA ALA A 11 22.720 18.898 -1.407 1.00 0.00 C > ATOM 105 C ALA A 11 23.693 19.645 -2.311 1.00 0.00 C > ATOM 106 O ALA A 11 23.542 20.844 -2.544 1.00 0.00 O > ATOM 107 CB ALA A 11 23.477 17.966 -0.471 1.00 0.00 C > ATOM 108 H ALA A 11 20.794 18.486 -2.242 1.00 0.00 H > ATOM 109 HA ALA A 11 22.183 19.636 -0.812 1.00 0.00 H > ATOM 110 1HB ALA A 11 24.202 18.540 0.105 1.00 0.00 H > ATOM 111 2HB ALA A 11 22.774 17.483 0.208 1.00 0.00 H > ATOM 112 3HB ALA A 11 23.997 17.208 -1.055 1.00 0.00 H > ATOM 113 N ALA A 12 24.691 18.929 -2.817 1.00 0.00 N > ATOM 114 CA ALA A 12 25.641 19.501 -3.763 1.00 0.00 C > ATOM 115 C ALA A 12 26.608 20.450 -3.067 1.00 0.00 C > ATOM 116 O ALA A 12 27.740 20.080 -2.755 1.00 0.00 O > ATOM 117 CB ALA A 12 24.905 20.223 -4.882 1.00 0.00 C > ATOM 118 H ALA A 12 24.794 17.963 -2.539 1.00 0.00 H > ATOM 119 HA ALA A 12 26.224 18.686 -4.193 1.00 0.00 H > ATOM 120 1HB ALA A 12 25.628 20.645 -5.580 1.00 0.00 H > ATOM 121 2HB ALA A 12 24.261 19.518 -5.408 1.00 0.00 H > ATOM 122 3HB ALA A 12 24.298 21.023 -4.461 1.00 0.00 H > ATOM 123 N ALA A 13 26.155 21.676 -2.825 1.00 0.00 N > ATOM 124 CA ALA A 13 26.948 22.654 -2.090 1.00 0.00 C > ATOM 125 C ALA A 13 28.091 23.190 -2.943 1.00 0.00 C > ATOM 126 O ALA A 13 27.996 24.277 -3.513 1.00 0.00 O > ATOM 127 CB ALA A 13 27.488 22.041 -0.806 1.00 0.00 C > ATOM 128 H ALA A 13 25.239 21.936 -3.160 1.00 0.00 H > ATOM 129 HA ALA A 13 26.300 23.493 -1.835 1.00 0.00 H > ATOM 130 1HB ALA A 13 28.078 22.784 -0.269 1.00 0.00 H > ATOM 131 2HB ALA A 13 26.657 21.715 -0.181 1.00 0.00 H > ATOM 132 3HB ALA A 13 28.117 21.186 -1.048 1.00 0.00 H > ATOM 133 N ALA A 14 29.171 22.421 -3.026 1.00 0.00 N > ATOM 134 CA ALA A 14 30.301 22.776 -3.877 1.00 0.00 C > ATOM 135 C ALA A 14 31.102 23.924 -3.277 1.00 0.00 C > ATOM 136 O ALA A 14 32.142 23.709 -2.654 1.00 0.00 O > ATOM 137 CB ALA A 14 29.818 23.141 -5.273 1.00 0.00 C > ATOM 138 H ALA A 14 29.211 21.568 -2.486 1.00 0.00 H > ATOM 139 HA ALA A 14 30.959 21.910 -3.945 1.00 0.00 H > ATOM 140 1HB ALA A 14 30.673 23.404 -5.896 1.00 0.00 H > ATOM 141 2HB ALA A 14 29.297 22.290 -5.712 1.00 0.00 H > ATOM 142 3HB ALA A 14 29.139 23.990 -5.213 1.00 0.00 H > ATOM 143 N ALA A 15 30.612 25.144 -3.468 1.00 0.00 N > ATOM 144 CA ALA A 15 31.235 26.322 -2.875 1.00 0.00 C > ATOM 145 C ALA A 15 32.534 26.676 -3.588 1.00 0.00 C > ATOM 146 O ALA A 15 32.564 27.570 -4.434 1.00 0.00 O > ATOM 147 CB ALA A 15 31.492 26.095 -1.392 1.00 0.00 C > ATOM 148 H ALA A 15 29.787 25.259 -4.039 1.00 0.00 H > ATOM 149 HA ALA A 15 30.550 27.162 -2.990 1.00 0.00 H > ATOM 150 1HB ALA A 15 31.957 26.983 -0.963 1.00 0.00 H > ATOM 151 2HB ALA A 15 30.547 25.900 -0.885 1.00 0.00 H > ATOM 152 3HB ALA A 15 32.155 25.241 -1.264 1.00 0.00 H > ATOM 153 N ALA A 16 33.605 25.971 -3.242 1.00 0.00 N > ATOM 154 CA ALA A 16 34.889 26.152 -3.908 1.00 0.00 C > ATOM 155 C ALA A 16 35.550 27.458 -3.486 1.00 0.00 C > ATOM 156 O ALA A 16 36.435 27.468 -2.630 1.00 0.00 O > ATOM 157 CB ALA A 16 34.713 26.113 -5.419 1.00 0.00 C > ATOM 158 H ALA A 16 33.528 25.293 -2.498 1.00 0.00 H > ATOM 159 HA ALA A 16 35.544 25.334 -3.608 1.00 0.00 H > ATOM 160 1HB ALA A 16 35.680 26.249 -5.902 1.00 0.00 H > ATOM 161 2HB ALA A 16 34.293 25.150 -5.712 1.00 0.00 H > ATOM 162 3HB ALA A 16 34.038 26.910 -5.727 1.00 0.00 H > ATOM 163 N ALA A 17 35.115 28.558 -4.091 1.00 0.00 N > ATOM 164 CA ALA A 17 35.603 29.880 -3.719 1.00 0.00 C > ATOM 165 C ALA A 17 37.023 30.105 -4.222 1.00 0.00 C > ATOM 166 O ALA A 17 37.233 30.747 -5.251 1.00 0.00 O > ATOM 167 CB ALA A 17 35.541 30.063 -2.210 1.00 0.00 C > ATOM 168 H ALA A 17 34.429 28.475 -4.827 1.00 0.00 H > ATOM 169 HA ALA A 17 34.960 30.623 -4.191 1.00 0.00 H > ATOM 170 1HB ALA A 17 35.908 31.055 -1.948 1.00 0.00 H > ATOM 171 2HB ALA A 17 34.510 29.957 -1.872 1.00 0.00 H > ATOM 172 3HB ALA A 17 36.159 29.308 -1.726 1.00 0.00 H > ATOM 173 N ALA A 18 37.995 29.573 -3.489 1.00 0.00 N > ATOM 174 CA ALA A 18 39.392 29.641 -3.904 1.00 0.00 C > ATOM 175 C ALA A 18 39.953 31.046 -3.720 1.00 0.00 C > ATOM 176 O ALA A 18 40.638 31.327 -2.736 1.00 0.00 O > ATOM 177 CB ALA A 18 39.536 29.200 -5.353 1.00 0.00 C > ATOM 178 H ALA A 18 37.762 29.109 -2.623 1.00 0.00 H > ATOM 179 HA ALA A 18 39.967 28.966 -3.270 1.00 0.00 H > ATOM 180 1HB ALA A 18 40.584 29.256 -5.647 1.00 0.00 H > ATOM 181 2HB ALA A 18 39.185 28.173 -5.457 1.00 0.00 H > ATOM 182 3HB ALA A 18 38.944 29.852 -5.992 1.00 0.00 H > ATOM 183 N ALA A 19 39.658 31.925 -4.671 1.00 0.00 N > ATOM 184 CA ALA A 19 40.060 33.323 -4.574 1.00 0.00 C > ATOM 185 C ALA A 19 41.555 33.484 -4.819 1.00 0.00 C > ATOM 186 O ALA A 19 41.979 33.845 -5.917 1.00 0.00 O > ATOM 187 CB ALA A 19 39.683 33.890 -3.213 1.00 0.00 C > ATOM 188 H ALA A 19 39.141 31.616 -5.483 1.00 0.00 H > ATOM 189 HA ALA A 19 39.533 33.881 -5.348 1.00 0.00 H > ATOM 190 1HB ALA A 19 39.990 34.934 -3.156 1.00 0.00 H > ATOM 191 2HB ALA A 19 38.603 33.821 -3.077 1.00 0.00 H > ATOM 192 3HB ALA A 19 40.184 33.321 -2.431 1.00 0.00 H > ATOM 193 N ALA A 20 42.350 33.214 -3.789 1.00 0.00 N > ATOM 194 CA ALA A 20 43.802 33.246 -3.914 1.00 0.00 C > ATOM 195 C ALA A 20 44.317 34.677 -4.000 1.00 0.00 C > ATOM 196 O ALA A 20 44.781 35.241 -3.010 1.00 0.00 O > ATOM 197 CB ALA A 20 44.247 32.449 -5.132 1.00 0.00 C > ATOM 198 H ALA A 20 41.938 32.981 -2.897 1.00 0.00 H > ATOM 199 HA ALA A 20 44.229 32.791 -3.019 1.00 0.00 H > ATOM 200 1HB ALA A 20 45.334 32.483 -5.211 1.00 0.00 H > ATOM 201 2HB ALA A 20 43.923 31.414 -5.028 1.00 0.00 H > ATOM 202 3HB ALA A 20 43.805 32.880 -6.029 1.00 0.00 H > ATOM 203 N ALA A 21 44.231 35.260 -5.191 1.00 0.00 N > ATOM 204 CA ALA A 21 44.606 36.655 -5.390 1.00 0.00 C > ATOM 205 C ALA A 21 46.119 36.828 -5.359 1.00 0.00 C > ATOM 206 O ALA A 21 46.766 36.913 -6.403 1.00 0.00 O > ATOM 207 CB ALA A 21 43.951 37.535 -4.337 1.00 0.00 C > ATOM 208 H ALA A 21 43.897 34.723 -5.979 1.00 0.00 H > ATOM 209 HA ALA A 21 44.255 36.963 -6.376 1.00 0.00 H > ATOM 210 1HB ALA A 21 44.241 38.574 -4.499 1.00 0.00 H > ATOM 211 2HB ALA A 21 42.867 37.446 -4.410 1.00 0.00 H > ATOM 212 3HB ALA A 21 44.274 37.219 -3.346 1.00 0.00 H > ATOM 213 N ALA A 22 46.679 36.880 -4.155 1.00 0.00 N > ATOM 214 CA ALA A 22 48.124 36.960 -3.984 1.00 0.00 C > ATOM 215 C ALA A 22 48.646 38.345 -4.342 1.00 0.00 C > ATOM 216 O ALA A 22 48.891 39.173 -3.465 1.00 0.00 O > ATOM 217 CB ALA A 22 48.816 35.900 -4.829 1.00 0.00 C > ATOM 218 H ALA A 22 46.087 36.865 -3.336 1.00 0.00 H > ATOM 219 HA ALA A 22 48.352 36.778 -2.934 1.00 0.00 H > ATOM 220 1HB ALA A 22 49.895 35.971 -4.691 1.00 0.00 H > ATOM 221 2HB ALA A 22 48.476 34.910 -4.522 1.00 0.00 H > ATOM 222 3HB ALA A 22 48.574 36.056 -5.879 1.00 0.00 H > ATOM 223 N ALA A 23 48.814 38.592 -5.637 1.00 0.00 N > ATOM 224 CA ALA A 23 49.222 39.906 -6.119 1.00 0.00 C > ATOM 225 C ALA A 23 50.694 40.167 -5.828 1.00 0.00 C > ATOM 226 O ALA A 23 51.548 40.007 -6.701 1.00 0.00 O > ATOM 227 CB ALA A 23 48.359 40.992 -5.494 1.00 0.00 C > ATOM 228 H ALA A 23 48.655 37.851 -6.304 1.00 0.00 H > ATOM 229 HA ALA A 23 49.087 39.927 -7.201 1.00 0.00 H > ATOM 230 1HB ALA A 23 48.675 41.967 -5.864 1.00 0.00 H > ATOM 231 2HB ALA A 23 47.315 40.825 -5.759 1.00 0.00 H > ATOM 232 3HB ALA A 23 48.466 40.963 -4.411 1.00 0.00 H > ATOM 233 N ALA A 24 50.986 40.570 -4.596 1.00 0.00 N > ATOM 234 CA ALA A 24 52.352 40.888 -4.197 1.00 0.00 C > ATOM 235 C ALA A 24 52.859 42.133 -4.913 1.00 0.00 C > ATOM 236 O ALA A 24 52.452 42.424 -6.038 1.00 0.00 O > ATOM 237 OXT ALA A 24 53.666 42.845 -4.381 1.00 0.00 O > ATOM 238 CB ALA A 24 53.273 39.708 -4.473 1.00 0.00 C > ATOM 239 H ALA A 24 50.243 40.659 -3.918 1.00 0.00 H > ATOM 240 HA ALA A 24 52.353 41.094 -3.127 1.00 0.00 H > ATOM 241 1HB ALA A 24 54.289 39.961 -4.170 1.00 0.00 H > ATOM 242 2HB ALA A 24 52.931 38.840 -3.908 1.00 0.00 H > ATOM 243 3HB ALA A 24 53.259 39.477 -5.536 1.00 0.00 H 526,550c526,550 < pose -29.4036 38.797 18.8955 0.015 -5.71023 0 -15.4826 0 0 0 0 27.508 2.29097 0 -6.82195 0 18.5698 48.6579 < ALA:NtermProteinFull_1 -0.65317 0.76249 0.55362 0.00105 0.09317 0 0 0 0 0 0 0 0.17393 0 0 0 0.77374 1.70483 < ALA_2 -0.88555 1.49031 0.66079 0.00059 0.06611 0 0 0 0 0 0 1.25024 0.10247 0 -0.33441 0 0.77374 3.12429 < ALA_3 -1.30334 1.71125 0.80228 0.00059 -0.3147 0 0 0 0 0 0 1.2517 0.09911 0 -0.30872 0 0.77374 2.71192 < ALA_4 -1.29953 1.71314 0.79879 0.00059 -0.3226 0 0 0 0 0 0 1.25097 0.09889 0 -0.30972 0 0.77374 2.70427 < ALA_5 -1.29955 1.71198 0.79858 0.00059 -0.32225 0 0 0 0 0 0 1.25083 0.09919 0 -0.30775 0 0.77374 2.70537 < ALA_6 -1.29962 1.71215 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30818 0 0.77374 2.70511 < ALA_7 -1.29961 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.3082 0 0.77374 2.70509 < ALA_8 -1.29961 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30821 0 0.77374 2.70509 < ALA_9 -1.29961 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30821 0 0.77374 2.70509 < ALA_10 -1.29961 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30821 0 0.77374 2.70509 < ALA_11 -1.29961 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30821 0 0.77374 2.70509 < ALA_12 -1.29961 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30821 0 0.77374 2.70509 < ALA_13 -1.29961 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30821 0 0.77374 2.70509 < ALA_14 -1.29961 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30821 0 0.77374 2.70509 < ALA_15 -1.29961 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30821 0 0.77374 2.70509 < ALA_16 -1.29961 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30821 0 0.77374 2.70509 < ALA_17 -1.2996 1.71213 0.79862 0.00059 -0.32228 0 0 0 0 0 0 1.25088 0.0992 0 -0.30821 0 0.77374 2.70509 < ALA_18 -1.29957 1.71215 0.79862 0.00059 -0.3223 0 0 0 0 0 0 1.25088 0.09917 0 -0.30821 0 0.77374 2.70508 < ALA_19 -1.2997 1.71259 0.79859 0.00059 -0.32225 0 0 0 0 0 0 1.25087 0.09877 0 -0.30821 0 0.77374 2.70499 < ALA_20 -1.29942 1.71255 0.7986 0.00059 -0.32234 0 0 0 0 0 0 1.25101 0.10045 0 -0.30849 0 0.77374 2.7067 < ALA_21 -1.30041 1.71242 0.7986 0.00059 -0.32172 0 0 0 0 0 0 1.25112 0.09855 0 -0.31004 0 0.77374 2.70286 < ALA_22 -1.28402 1.70881 0.8072 0.00059 -0.33211 0 0 0 0 0 0 1.25102 0.10819 0 -0.30784 0 0.77374 2.72558 < ALA_23 -1.06855 1.51703 0.89974 0.00059 0.28455 0 0 0 0 0 0 1.23875 0.02179 0 -0.32013 0 0.77374 3.34752 < ALA:CtermProteinFull_24 -0.81548 0.78665 0.79664 0.00095 0.29357 0 0 0 0 0 0 0 0 0 0 0 0.77374 1.83607 --- > pose -29.4021 38.8079 18.8938 0.015 -5.71351 0 -15.4812 0 0 0 0 27.5077 2.28254 0 -6.821 0 18.5698 48.6589 > ALA:NtermProteinFull_1 -0.65352 0.75925 0.55406 0.00105 0.09394 0 0 0 0 0 0 0 0.18089 0 0 0 0.77374 1.70942 > ALA_2 -0.88547 1.48439 0.66109 0.00059 0.06752 0 0 0 0 0 0 1.25078 0.10782 0 -0.33561 0 0.77374 3.12485 > ALA_3 -1.30365 1.70789 0.80268 0.00059 -0.31406 0 0 0 0 0 0 1.25047 0.10209 0 -0.31297 0 0.77374 2.70678 > ALA_4 -1.29937 1.71087 0.79872 0.00059 -0.32178 0 0 0 0 0 0 1.25087 0.09834 0 -0.30871 0 0.77374 2.70327 > ALA_5 -1.29938 1.71343 0.79865 0.00059 -0.32254 0 0 0 0 0 0 1.2509 0.09801 0 -0.30808 0 0.77374 2.70532 > ALA_6 -1.29946 1.71344 0.79855 0.00059 -0.32257 0 0 0 0 0 0 1.2509 0.09805 0 -0.30794 0 0.77374 2.70532 > ALA_7 -1.29948 1.71341 0.79855 0.00059 -0.32256 0 0 0 0 0 0 1.2509 0.09806 0 -0.30795 0 0.77374 2.70526 > ALA_8 -1.29948 1.71341 0.79855 0.00059 -0.32256 0 0 0 0 0 0 1.2509 0.09806 0 -0.30795 0 0.77374 2.70526 > ALA_9 -1.29948 1.71341 0.79855 0.00059 -0.32256 0 0 0 0 0 0 1.2509 0.09806 0 -0.30795 0 0.77374 2.70526 > ALA_10 -1.29948 1.71341 0.79855 0.00059 -0.32256 0 0 0 0 0 0 1.2509 0.09806 0 -0.30795 0 0.77374 2.70526 > ALA_11 -1.29948 1.71341 0.79855 0.00059 -0.32256 0 0 0 0 0 0 1.2509 0.09806 0 -0.30795 0 0.77374 2.70526 > ALA_12 -1.29948 1.71341 0.79855 0.00059 -0.32256 0 0 0 0 0 0 1.2509 0.09806 0 -0.30795 0 0.77374 2.70526 > ALA_13 -1.29948 1.71341 0.79855 0.00059 -0.32256 0 0 0 0 0 0 1.2509 0.09806 0 -0.30795 0 0.77374 2.70526 > ALA_14 -1.29948 1.71341 0.79855 0.00059 -0.32256 0 0 0 0 0 0 1.2509 0.09806 0 -0.30795 0 0.77374 2.70526 > ALA_15 -1.29948 1.71341 0.79855 0.00059 -0.32256 0 0 0 0 0 0 1.2509 0.09806 0 -0.30795 0 0.77374 2.70526 > ALA_16 -1.29948 1.71341 0.79855 0.00059 -0.32256 0 0 0 0 0 0 1.2509 0.09806 0 -0.30795 0 0.77374 2.70526 > ALA_17 -1.29947 1.71341 0.79855 0.00059 -0.32257 0 0 0 0 0 0 1.2509 0.09805 0 -0.30795 0 0.77374 2.70526 > ALA_18 -1.29953 1.71344 0.79855 0.00059 -0.32254 0 0 0 0 0 0 1.2509 0.09802 0 -0.30794 0 0.77374 2.70521 > ALA_19 -1.2999 1.71301 0.79857 0.00059 -0.32229 0 0 0 0 0 0 1.25096 0.09865 0 -0.30788 0 0.77374 2.70547 > ALA_20 -1.29912 1.71002 0.79873 0.00059 -0.32234 0 0 0 0 0 0 1.25109 0.10301 0 -0.30777 0 0.77374 2.70796 > ALA_21 -1.30068 1.71275 0.7985 0.00059 -0.32166 0 0 0 0 0 0 1.25049 0.09499 0 -0.30909 0 0.77374 2.69964 > ALA_22 -1.28427 1.71185 0.80722 0.00059 -0.33198 0 0 0 0 0 0 1.25115 0.10742 0 -0.30794 0 0.77374 2.72778 > ALA_23 -1.06799 1.52017 0.89872 0.00059 0.28267 0 0 0 0 0 0 1.2393 0.01664 0 -0.31967 0 0.77374 3.34417 > ALA:CtermProteinFull_24 -0.81556 0.78982 0.79577 0.00095 0.29231 0 0 0 0 0 0 0 0 0 0 0 0.77374 1.83702 diff -r '--exclude=command.sh' '--exclude=command.mpi.sh' '--exclude=observers' '--exclude=*.ignore' /home/benchmark/working_dir/main:62149/backbonegridsampler_nstruct_mode/score_sorted.sc /home/benchmark/working_dir/commits:20698/backbonegridsampler_nstruct_mode/score_sorted.sc 1,2c1,2 < SCORE: 17193.272 0.000 -133.903 0.000 4.390 0.021 17236.377 78.227 0.000 -8.499 0.000 -3.036 1.257 -4.308 0.000 4.175 18.570 0.000 S_0015 < SCORE: 14087.469 0.000 -140.331 0.000 19.563 0.020 14106.941 80.089 0.000 -9.748 0.000 0.000 4.156 -0.133 0.000 8.342 18.570 0.000 S_0016 --- > SCORE: 15508.519 0.000 -146.164 0.000 12.686 0.021 15538.757 83.859 0.000 -8.631 0.000 0.000 2.796 -0.832 0.000 7.458 18.570 0.000 S_0016 > SCORE: 10746.679 0.000 -120.973 0.000 3.697 0.021 10785.761 69.606 0.000 -7.872 0.000 -3.700 1.862 -4.184 0.000 3.891 18.570 0.000 S_0015 8c8,9 < SCORE: 48.658 0.000 -29.404 0.000 -5.710 0.015 38.797 18.896 0.000 0.000 0.000 -15.483 2.291 -6.822 0.000 27.508 18.570 0.000 S_0020 --- > SCORE: 48.659 0.000 -29.402 0.000 -5.714 0.015 38.808 18.894 0.000 0.000 0.000 -15.481 2.283 -6.821 0.000 27.508 18.570 0.000 S_0020 > SCORE: 48.658 0.000 -29.404 0.000 -5.711 0.015 38.798 18.896 0.000 0.000 0.000 -15.483 2.290 -6.822 0.000 27.509 18.570 0.000 S_0019 10d10 < SCORE: 48.658 0.000 -29.403 0.000 -5.710 0.015 38.798 18.895 0.000 0.000 0.000 -15.482 2.290 -6.822 0.000 27.508 18.570 0.000 S_0019 19,25c19,25 < SCORE: -4.355 0.000 -72.498 0.000 0.635 0.023 16.342 39.687 0.000 -6.494 0.000 -5.514 3.507 -1.661 0.000 3.048 18.570 0.000 S_0007 < SCORE: -9.101 0.000 -64.241 0.000 0.907 0.027 9.787 34.185 0.000 -3.382 0.000 -5.916 3.133 -4.721 0.000 2.551 18.570 0.000 S_0008 < SCORE: -9.603 0.000 -55.270 0.000 -0.908 0.025 17.106 34.228 0.000 0.000 0.000 -13.425 0.370 -2.841 0.000 -7.458 18.570 0.000 S_0012 < SCORE: -34.913 0.000 -75.555 0.000 -3.278 0.022 6.935 43.245 0.000 0.000 0.000 -16.647 1.432 -6.178 0.000 -3.460 18.570 0.000 S_0014 < SCORE: -37.053 0.000 -78.343 0.000 -2.924 0.023 5.799 45.646 0.000 0.000 0.000 -17.243 1.122 -4.902 0.000 -4.801 18.570 0.000 S_0013 < SCORE: -37.372 0.000 -79.242 0.000 -2.555 0.023 5.583 45.607 0.000 0.000 0.000 -16.855 1.315 -4.903 0.000 -4.915 18.570 0.000 S_0011 < SCORE: -37.372 0.000 -79.238 0.000 -2.556 0.023 5.583 45.606 0.000 0.000 0.000 -16.857 1.313 -4.902 0.000 -4.913 18.570 0.000 S_0010 --- > SCORE: -4.235 0.000 -72.632 0.000 0.617 0.023 16.461 39.764 0.000 -6.482 0.000 -5.499 3.537 -1.649 0.000 3.055 18.570 0.000 S_0007 > SCORE: -8.484 0.000 -64.335 0.000 0.863 0.027 10.375 34.289 0.000 -3.471 0.000 -5.857 3.254 -4.674 0.000 2.475 18.570 0.000 S_0008 > SCORE: -9.603 0.000 -55.269 0.000 -0.907 0.025 17.101 34.228 0.000 0.000 0.000 -13.419 0.368 -2.841 0.000 -7.457 18.570 0.000 S_0012 > SCORE: -34.630 0.000 -75.788 0.000 -3.472 0.022 7.441 43.417 0.000 0.000 0.000 -16.626 1.429 -6.167 0.000 -3.455 18.570 0.000 S_0014 > SCORE: -37.054 0.000 -78.342 0.000 -2.923 0.023 5.798 45.646 0.000 0.000 0.000 -17.243 1.121 -4.902 0.000 -4.801 18.570 0.000 S_0013 > SCORE: -37.372 0.000 -79.243 0.000 -2.555 0.023 5.583 45.607 0.000 0.000 0.000 -16.855 1.315 -4.903 0.000 -4.915 18.570 0.000 S_0011 > SCORE: -37.372 0.000 -79.239 0.000 -2.556 0.023 5.583 45.606 0.000 0.000 0.000 -16.857 1.313 -4.902 0.000 -4.913 18.570 0.000 S_0010

backbonegridsampler_nstruct_mode sub-test description