NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
603316 |
5id3   |
30021 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5id3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 18.5
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 28.744
_Stereo_assign_list.Total_e_high_states 409.591
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 18 LEU QD 95 no 80.0 98.4 2.169 2.205 0.036 2 0 no 0.364 0 0
1 19 LEU QD 35 no 100.0 98.6 12.601 12.779 0.178 4 0 no 0.670 0 3
1 27 LEU QD 135 no 86.7 94.2 1.296 1.376 0.080 1 0 no 0.741 0 2
1 28 LEU QD 134 no 100.0 99.9 1.892 1.894 0.002 1 0 no 0.127 0 0
1 49 VAL QG 60 no 100.0 98.8 2.297 2.324 0.028 3 0 no 0.287 0 0
1 53 GLY QA 133 no 100.0 100.0 0.041 0.041 0.000 1 0 no 0.000 0 0
1 59 VAL QG 34 no 86.7 88.8 2.322 2.614 0.292 4 0 no 0.551 0 4
1 62 GLY QA 132 no 100.0 100.0 0.735 0.735 0.000 1 0 no 0.056 0 0
1 63 LEU QD 25 no 100.0 96.7 5.013 5.184 0.171 5 1 no 0.452 0 0
1 74 TRP QB 94 no 100.0 0.0 0.000 0.111 0.111 2 0 no 0.517 0 1
1 75 ASP QB 93 no 100.0 0.0 0.000 0.155 0.155 2 0 no 0.684 0 6
1 77 VAL QG 5 no 100.0 97.6 14.519 14.878 0.359 14 2 yes 0.916 0 11
1 78 GLU QB 40 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.163 0 0
1 78 GLU QG 92 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.177 0 0
1 80 VAL QG 100 no 100.0 97.3 1.610 1.655 0.045 2 1 no 0.360 0 0
1 82 TYR QB 91 no 0.0 0.0 0.000 0.047 0.047 2 0 no 0.287 0 0
1 89 VAL QG 10 no 100.0 83.5 5.568 6.668 1.100 7 0 yes 1.217 2 22
1 94 GLY QA 131 no 100.0 96.4 2.868 2.975 0.107 1 0 no 0.480 0 0
1 97 LEU QD 20 no 46.7 8.0 0.061 0.764 0.703 6 0 yes 0.980 0 11
1 131 TYR QB 90 no 100.0 0.0 0.000 0.244 0.244 2 0 no 0.577 0 5
1 134 LEU QD 59 no 100.0 86.6 2.624 3.029 0.406 3 0 no 0.961 0 8
1 135 VAL QG 19 no 100.0 87.1 4.616 5.298 0.682 6 0 yes 1.034 1 13
1 138 VAL QG 89 no 60.0 98.2 1.505 1.532 0.028 2 0 no 0.570 0 1
1 141 LEU QD 130 no 73.3 7.9 0.002 0.030 0.028 1 0 no 0.591 0 1
1 145 LEU QD 129 no 100.0 97.3 1.547 1.589 0.043 1 0 no 0.687 0 1
1 148 LEU QD 58 no 100.0 97.2 7.332 7.540 0.208 3 0 no 0.729 0 5
1 152 LEU QD 57 no 86.7 88.1 0.976 1.108 0.132 3 0 no 0.819 0 2
2 18 LEU QD 88 no 93.3 99.3 2.719 2.739 0.020 2 0 no 0.355 0 0
2 19 LEU QD 33 no 100.0 98.8 13.877 14.048 0.172 4 0 no 0.772 0 3
2 27 LEU QD 128 no 100.0 97.4 1.350 1.386 0.036 1 0 no 0.509 0 1
2 28 LEU QD 127 no 93.3 99.8 2.378 2.383 0.005 1 0 no 0.135 0 0
2 49 VAL QG 56 no 100.0 98.6 2.220 2.252 0.032 3 0 no 0.319 0 0
2 53 GLY QA 126 no 100.0 100.0 0.035 0.035 0.000 1 0 no 0.000 0 0
2 59 VAL QG 32 no 100.0 93.5 3.259 3.485 0.226 4 0 no 0.549 0 3
2 62 GLY QA 125 no 100.0 100.0 0.674 0.674 0.000 1 0 no 0.000 0 0
2 63 LEU QD 24 no 100.0 99.1 7.655 7.727 0.071 5 1 no 0.302 0 0
2 74 TRP QB 87 no 0.0 0.0 0.000 0.101 0.101 2 0 no 0.454 0 0
2 75 ASP QB 86 no 100.0 0.0 0.000 0.129 0.129 2 0 no 0.606 0 4
2 77 VAL QG 4 no 100.0 97.0 18.125 18.687 0.562 14 2 yes 0.921 0 14
2 78 GLU QB 39 no 0.0 0.0 0.000 0.021 0.021 4 2 no 0.397 0 0
2 78 GLU QG 85 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.196 0 0
2 80 VAL QG 99 no 100.0 98.2 1.062 1.082 0.019 2 1 no 0.213 0 0
2 82 TYR QB 84 no 100.0 0.0 0.000 0.074 0.074 2 0 no 0.308 0 0
2 89 VAL QG 9 no 100.0 78.8 3.412 4.331 0.920 7 0 yes 1.156 2 27
2 94 GLY QA 124 no 100.0 96.1 2.701 2.811 0.110 1 0 no 0.522 0 2
2 97 LEU QD 18 no 46.7 21.1 0.140 0.666 0.526 6 0 yes 1.013 1 10
2 131 TYR QB 83 no 100.0 0.0 0.000 0.259 0.259 2 0 no 0.583 0 7
2 134 LEU QD 55 no 100.0 81.5 4.183 5.133 0.951 3 0 yes 1.312 2 18
2 135 VAL QG 17 no 100.0 72.7 2.338 3.218 0.880 6 0 yes 0.872 0 22
2 138 VAL QG 82 no 66.7 95.6 2.176 2.275 0.100 2 0 no 0.886 0 3
2 141 LEU QD 123 no 33.3 83.3 0.098 0.118 0.020 1 0 no 0.395 0 0
2 145 LEU QD 122 no 60.0 88.1 0.119 0.135 0.016 1 0 no 0.296 0 0
2 148 LEU QD 54 no 100.0 96.8 5.378 5.555 0.177 3 0 no 0.952 0 3
2 152 LEU QD 53 no 93.3 96.5 2.488 2.579 0.091 3 0 no 0.678 0 2
3 18 LEU QD 81 no 86.7 99.3 2.275 2.290 0.015 2 0 no 0.469 0 0
3 19 LEU QD 31 no 100.0 97.3 13.809 14.185 0.376 4 0 yes 0.786 0 14
3 27 LEU QD 121 no 73.3 84.8 0.633 0.747 0.114 1 0 no 0.690 0 4
3 28 LEU QD 120 no 86.7 96.3 0.824 0.856 0.031 1 0 no 0.687 0 1
3 49 VAL QG 52 no 100.0 98.3 3.170 3.224 0.054 3 0 no 0.382 0 0
3 53 GLY QA 119 no 100.0 100.0 0.038 0.038 0.000 1 0 no 0.000 0 0
3 59 VAL QG 30 no 100.0 90.2 2.704 2.998 0.294 4 0 no 0.586 0 4
3 62 GLY QA 118 no 100.0 100.0 0.775 0.775 0.000 1 0 no 0.030 0 0
3 63 LEU QD 23 no 100.0 98.0 9.945 10.145 0.200 5 1 no 0.611 0 1
3 74 TRP QB 80 no 100.0 0.0 0.000 0.069 0.069 2 0 no 0.420 0 0
3 75 ASP QB 79 no 100.0 0.0 0.000 0.246 0.246 2 0 yes 0.676 0 9
3 77 VAL QG 3 no 100.0 98.9 15.166 15.337 0.171 14 2 no 0.720 0 2
3 78 GLU QB 38 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.127 0 0
3 78 GLU QG 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
3 80 VAL QG 98 no 100.0 98.6 2.350 2.383 0.033 2 1 no 0.299 0 0
3 82 TYR QB 77 no 100.0 0.0 0.000 0.074 0.074 2 0 no 0.310 0 0
3 89 VAL QG 8 no 100.0 79.0 3.659 4.630 0.971 7 0 yes 1.092 3 24
3 94 GLY QA 117 no 100.0 97.8 2.477 2.532 0.055 1 0 no 0.455 0 0
3 97 LEU QD 16 no 86.7 88.1 1.428 1.622 0.193 6 0 no 0.876 0 2
3 131 TYR QB 76 no 100.0 0.0 0.000 0.226 0.226 2 0 no 0.583 0 3
3 134 LEU QD 51 no 100.0 87.7 4.461 5.085 0.624 3 0 yes 1.046 2 12
3 135 VAL QG 15 no 100.0 89.4 7.813 8.736 0.923 6 0 yes 1.033 1 18
3 138 VAL QG 75 no 13.3 94.3 0.360 0.382 0.022 2 0 no 0.236 0 0
3 141 LEU QD 116 no 40.0 72.1 0.017 0.023 0.006 1 0 no 0.230 0 0
3 145 LEU QD 115 no 80.0 97.3 1.476 1.516 0.040 1 0 no 0.538 0 1
3 148 LEU QD 50 no 100.0 98.4 8.034 8.162 0.128 3 0 no 0.581 0 2
3 152 LEU QD 49 no 93.3 83.3 1.357 1.628 0.271 3 0 no 0.881 0 6
4 18 LEU QD 74 no 93.3 99.9 2.468 2.469 0.001 2 0 no 0.146 0 0
4 19 LEU QD 29 no 100.0 84.9 6.950 8.189 1.239 4 0 yes 1.075 4 29
4 27 LEU QD 114 no 80.0 88.4 1.210 1.368 0.158 1 0 no 0.946 0 3
4 28 LEU QD 113 no 93.3 98.4 1.537 1.562 0.025 1 0 no 0.530 0 1
4 49 VAL QG 48 no 100.0 98.6 2.696 2.734 0.038 3 0 no 0.377 0 0
4 53 GLY QA 112 no 100.0 100.0 0.046 0.046 0.000 1 0 no 0.000 0 0
4 59 VAL QG 28 no 100.0 94.3 3.407 3.613 0.206 4 0 no 0.822 0 5
4 62 GLY QA 111 no 100.0 100.0 0.836 0.836 0.000 1 0 no 0.000 0 0
4 63 LEU QD 22 no 100.0 98.5 7.017 7.121 0.104 5 1 no 0.690 0 1
4 74 TRP QB 73 no 100.0 0.0 0.000 0.161 0.161 2 0 no 0.510 0 1
4 75 ASP QB 72 no 100.0 0.0 0.000 0.175 0.175 2 0 no 0.700 0 6
4 77 VAL QG 2 no 100.0 96.8 15.856 16.376 0.520 14 2 yes 0.818 0 14
4 78 GLU QB 37 no 100.0 0.0 0.000 0.011 0.011 4 2 no 0.184 0 0
4 78 GLU QG 71 no 0.0 0.0 0.000 0.022 0.022 2 0 no 0.389 0 0
4 80 VAL QG 97 no 100.0 98.5 2.749 2.792 0.043 2 1 no 0.367 0 0
4 82 TYR QB 70 no 100.0 0.0 0.000 0.068 0.068 2 0 no 0.293 0 0
4 89 VAL QG 7 no 100.0 88.6 4.119 4.650 0.531 7 0 yes 0.743 0 12
4 94 GLY QA 110 no 100.0 95.6 2.798 2.927 0.129 1 0 no 0.588 0 3
4 97 LEU QD 14 no 86.7 73.5 0.945 1.286 0.341 6 0 yes 1.113 1 5
4 131 TYR QB 69 no 100.0 0.0 0.000 0.268 0.268 2 0 yes 0.561 0 11
4 134 LEU QD 47 no 100.0 84.0 4.963 5.907 0.944 3 0 yes 1.414 3 17
4 135 VAL QG 13 no 100.0 85.3 4.095 4.802 0.707 6 0 no 0.913 0 14
4 138 VAL QG 68 no 6.7 86.2 0.154 0.179 0.025 2 0 no 0.394 0 0
4 141 LEU QD 109 no 66.7 84.7 0.236 0.278 0.043 1 0 no 0.451 0 0
4 145 LEU QD 108 no 80.0 97.8 0.982 1.005 0.022 1 0 no 0.456 0 0
4 148 LEU QD 46 no 100.0 98.9 9.943 10.055 0.111 3 0 no 0.419 0 0
4 152 LEU QD 45 no 73.3 62.6 0.726 1.159 0.434 3 0 no 0.980 0 8
5 18 LEU QD 67 no 93.3 99.6 2.255 2.265 0.010 2 0 no 0.313 0 0
5 19 LEU QD 27 no 100.0 97.1 11.097 11.429 0.332 4 0 yes 1.111 1 6
5 27 LEU QD 107 no 86.7 94.6 1.170 1.237 0.067 1 0 no 0.813 0 2
5 28 LEU QD 106 no 93.3 100.0 1.748 1.749 0.001 1 0 no 0.092 0 0
5 49 VAL QG 44 no 100.0 94.9 1.632 1.721 0.088 3 0 no 0.466 0 0
5 53 GLY QA 105 no 100.0 99.9 0.049 0.049 0.000 1 0 no 0.017 0 0
5 59 VAL QG 26 no 100.0 93.7 3.769 4.021 0.252 4 0 no 0.656 0 4
5 62 GLY QA 104 no 100.0 100.0 0.837 0.837 0.000 1 0 no 0.019 0 0
5 63 LEU QD 21 no 93.3 97.2 6.133 6.308 0.175 5 1 no 0.628 0 3
5 74 TRP QB 66 no 100.0 0.0 0.000 0.144 0.144 2 0 no 0.503 0 1
5 75 ASP QB 65 no 100.0 0.0 0.000 0.345 0.345 2 0 no 0.698 0 11
5 77 VAL QG 1 no 100.0 97.3 16.293 16.753 0.459 14 2 yes 1.152 1 10
5 78 GLU QB 36 no 100.0 0.0 0.000 0.024 0.024 4 2 no 0.366 0 0
5 78 GLU QG 64 no 100.0 0.0 0.000 0.100 0.100 2 0 no 0.996 0 1
5 80 VAL QG 96 no 100.0 98.5 1.822 1.851 0.028 2 1 no 0.315 0 0
5 82 TYR QB 63 no 100.0 0.0 0.000 0.038 0.038 2 0 no 0.283 0 0
5 89 VAL QG 6 no 93.3 88.3 4.772 5.405 0.633 7 0 yes 1.166 1 11
5 94 GLY QA 103 no 100.0 96.0 2.622 2.731 0.109 1 0 no 0.556 0 1
5 97 LEU QD 12 no 93.3 72.4 0.732 1.011 0.279 6 0 no 0.973 0 5
5 131 TYR QB 62 no 100.0 0.0 0.000 0.250 0.250 2 0 no 0.592 0 6
5 134 LEU QD 43 no 100.0 77.5 3.623 4.677 1.054 3 0 yes 1.302 9 13
5 135 VAL QG 11 no 100.0 89.2 4.794 5.373 0.579 6 0 no 0.864 0 13
5 138 VAL QG 61 no 80.0 99.2 2.593 2.615 0.022 2 0 no 0.400 0 0
5 141 LEU QD 102 no 60.0 93.7 0.277 0.295 0.019 1 0 no 0.392 0 0
5 145 LEU QD 101 no 40.0 22.0 0.030 0.138 0.108 1 0 no 0.595 0 3
5 148 LEU QD 42 no 100.0 97.6 8.337 8.542 0.205 3 0 no 0.755 0 3
5 152 LEU QD 41 no 93.3 59.0 1.781 3.018 1.238 3 0 yes 1.327 10 15
stop_
save_
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