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 |
|
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430580 |
2jom   |
15399 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jom
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_Stereo_assign_list.Swap_count 37
_Stereo_assign_list.Swap_percentage 25.5
_Stereo_assign_list.Deassign_count 57
_Stereo_assign_list.Deassign_percentage 39.3
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 83.564
_Stereo_assign_list.Total_e_high_states 397.319
_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 36 LEU QB 73 yes 93.3 93.8 1.119 1.193 0.074 12 7 yes 1.049 1 1
1 36 LEU QD 20 no 100.0 99.7 5.326 5.344 0.018 20 7 no 0.201 0 0
1 37 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 38 GLY QA 90 no 100.0 99.3 1.463 1.474 0.011 10 1 no 0.194 0 0
1 39 TYR QB 14 no 93.3 91.5 2.723 2.975 0.252 23 8 yes 1.314 2 3
1 40 MET QB 33 no 100.0 74.0 1.023 1.382 0.359 17 4 no 0.868 0 7
1 40 MET QG 54 no 40.0 15.0 0.047 0.315 0.268 14 6 no 0.749 0 4
1 41 LEU QB 40 no 93.3 97.3 2.009 2.064 0.055 16 5 no 0.869 0 1
1 41 LEU QD 8 no 53.3 50.4 0.945 1.874 0.929 28 10 yes 1.391 5 14
1 42 GLY QA 56 no 93.3 78.9 0.148 0.188 0.040 13 1 no 0.444 0 0
1 43 SER QB 109 no 86.7 67.0 1.813 2.706 0.893 8 1 yes 1.329 2 2
1 45 MET QB 15 no 100.0 94.6 1.026 1.085 0.059 22 8 no 0.284 0 0
1 45 MET QG 18 yes 93.3 85.8 1.742 2.031 0.288 21 10 yes 1.289 1 4
1 46 SER QB 122 no 20.0 70.6 0.007 0.010 0.003 5 0 no 0.207 0 0
1 47 ARG QD 67 no 40.0 33.3 0.312 0.938 0.626 13 6 yes 1.852 4 4
1 47 ARG QG 48 no 73.3 56.4 1.067 1.892 0.824 14 4 yes 1.791 4 6
1 48 PRO QB 98 yes 100.0 98.6 1.740 1.764 0.024 10 3 no 0.443 0 0
1 48 PRO QD 39 no 100.0 100.0 2.218 2.218 0.000 16 5 no 0.069 0 0
1 48 PRO QG 36 no 93.3 99.2 1.131 1.141 0.009 17 11 no 0.247 0 0
1 49 LEU QB 80 no 86.7 67.7 1.162 1.715 0.553 11 3 no 0.279 0 0
1 49 LEU QD 83 no 86.7 72.4 2.229 3.078 0.849 11 4 no 0.694 0 2
1 50 ILE QG 12 no 93.3 27.2 0.889 3.273 2.383 24 9 yes 2.007 6 16
1 51 HIS QB 77 no 100.0 0.0 0.000 0.009 0.009 11 0 no 0.235 0 0
1 52 PHE QB 31 no 86.7 94.6 2.636 2.788 0.152 18 9 no 0.327 0 0
1 53 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASN QB 29 no 66.7 36.2 0.836 2.307 1.471 18 7 yes 2.614 5 5
1 54 ASN QD 142 no 20.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 55 ASP QB 111 no 53.3 11.6 0.140 1.205 1.065 8 2 yes 1.197 6 8
1 56 TYR QB 115 no 93.3 92.2 0.013 0.014 0.001 7 0 no 0.360 0 0
1 57 GLU QB 24 yes 93.3 85.2 0.383 0.449 0.067 19 8 no 0.764 0 1
1 57 GLU QG 44 yes 93.3 75.3 4.529 6.012 1.483 15 6 yes 1.558 8 10
1 58 ASP QB 59 yes 100.0 91.2 5.583 6.123 0.540 13 3 no 0.197 0 0
1 59 ARG QB 76 no 93.3 68.2 3.461 5.075 1.614 12 8 no 0.635 0 1
1 59 ARG QD 55 no 66.7 23.9 1.793 7.510 5.716 14 7 yes 1.883 11 15
1 59 ARG QG 66 yes 86.7 83.1 1.751 2.108 0.357 13 6 yes 1.676 2 2
1 60 TYR QB 27 no 60.0 23.3 0.216 0.923 0.708 18 5 yes 2.398 2 10
1 61 TYR QB 108 no 100.0 100.0 0.682 0.682 0.000 8 0 no 0.000 0 0
1 62 ARG QB 107 no 100.0 99.8 4.325 4.336 0.011 8 0 no 0.274 0 0
1 62 ARG QD 95 no 60.0 90.1 0.153 0.169 0.017 10 2 no 0.267 0 0
1 62 ARG QG 61 yes 100.0 93.9 1.558 1.660 0.102 13 4 no 0.217 0 0
1 63 GLU QB 47 no 86.7 83.4 3.792 4.549 0.757 14 4 yes 1.121 1 7
1 63 GLU QG 26 yes 86.7 59.7 2.570 4.306 1.736 19 11 yes 1.322 5 10
1 64 ASN QB 65 no 100.0 99.5 0.947 0.952 0.004 13 5 no 0.202 0 0
1 64 ASN QD 84 no 100.0 98.8 3.423 3.466 0.043 11 5 no 0.346 0 0
1 65 MET QB 16 no 80.0 50.4 3.701 7.346 3.645 21 5 yes 1.671 17 29
1 65 MET QG 131 yes 80.0 99.6 0.254 0.255 0.001 3 0 no 0.098 0 0
1 66 TYR QB 89 no 60.0 56.2 0.561 0.997 0.436 10 1 no 0.837 0 1
1 67 ARG QB 72 yes 100.0 92.6 1.606 1.734 0.128 12 7 no 0.271 0 0
1 67 ARG QD 23 no 73.3 39.4 0.278 0.706 0.428 19 7 yes 1.318 4 9
1 67 ARG QG 25 no 73.3 19.6 0.777 3.971 3.194 19 10 yes 1.816 8 17
1 68 TYR QB 64 no 80.0 76.4 1.731 2.264 0.534 13 5 yes 1.576 2 8
1 69 PRO QB 99 no 93.3 87.8 0.332 0.378 0.046 10 6 no 0.156 0 0
1 69 PRO QD 70 yes 100.0 99.0 1.618 1.635 0.017 12 5 no 0.240 0 0
1 69 PRO QG 75 no 100.0 91.4 4.921 5.383 0.462 12 8 no 0.720 0 1
1 70 ASN QB 37 no 100.0 94.2 1.494 1.586 0.093 16 3 no 0.380 0 0
1 71 GLN QB 13 no 100.0 98.5 5.849 5.939 0.090 23 6 no 0.642 0 2
1 71 GLN QE 138 no 6.7 58.8 0.032 0.054 0.022 2 2 no 0.178 0 0
1 72 VAL QG 3 no 100.0 97.6 21.808 22.345 0.538 44 14 no 0.434 0 0
1 73 TYR QB 35 yes 93.3 80.9 1.162 1.435 0.274 17 5 no 0.648 0 1
1 74 TYR QB 32 no 40.0 53.3 0.499 0.937 0.437 17 3 no 0.749 0 2
1 75 ARG QB 126 yes 100.0 99.4 1.039 1.046 0.007 5 3 no 0.285 0 0
1 75 ARG QD 135 no 60.0 20.8 0.427 2.048 1.621 2 1 yes 1.566 7 18
1 75 ARG QG 119 no 86.7 77.0 1.553 2.016 0.463 7 4 yes 1.204 1 3
1 76 PRO QB 41 no 100.0 54.9 4.501 8.204 3.702 16 9 yes 4.009 12 17
1 76 PRO QD 74 no 80.0 98.4 0.196 0.199 0.003 12 8 no 0.000 0 0
1 77 VAL QG 6 no 73.3 48.4 5.097 10.524 5.427 31 12 yes 2.743 24 34
1 78 ASP QB 112 no 100.0 94.5 2.485 2.629 0.144 8 3 no 0.280 0 0
1 79 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 79 GLN QE 141 yes 100.0 99.8 2.407 2.411 0.004 1 0 no 0.117 0 0
1 79 GLN QG 85 no 93.3 4.1 0.048 1.159 1.111 11 6 no 0.485 0 0
1 80 TYR QB 57 no 53.3 79.2 0.868 1.096 0.228 13 2 yes 1.839 6 9
1 82 ASN QB 86 no 66.7 4.4 0.005 0.104 0.100 10 0 no 0.767 0 3
1 82 ASN QD 145 no 86.7 99.8 0.271 0.271 0.000 1 1 no 0.075 0 0
1 83 GLN QE 127 yes 100.0 99.7 4.707 4.719 0.012 5 4 no 0.314 0 0
1 83 GLN QG 51 no 86.7 87.2 1.254 1.438 0.184 14 5 no 0.963 0 4
1 84 ASN QB 101 no 80.0 62.0 0.599 0.966 0.367 9 1 yes 1.258 2 6
1 84 ASN QD 130 yes 80.0 51.7 0.524 1.015 0.490 3 0 yes 1.683 3 3
1 85 SER QB 137 no 0.0 0.0 0.000 0.012 0.012 2 2 no 0.314 0 0
1 86 PHE QB 125 no 93.3 100.0 0.483 0.483 0.000 5 2 no 0.000 0 0
1 87 VAL QG 5 yes 80.0 75.9 1.137 1.498 0.361 31 9 yes 1.074 1 2
1 89 ASP QB 97 no 93.3 92.6 1.301 1.405 0.104 10 3 no 0.512 0 1
1 90 CYS QB 17 no 93.3 92.3 2.374 2.573 0.199 21 9 no 0.361 0 0
1 91 VAL QG 7 no 100.0 97.9 4.094 4.184 0.090 28 6 no 0.236 0 0
1 92 ASN QB 46 no 60.0 56.4 0.755 1.337 0.583 14 4 no 0.862 0 6
1 92 ASN QD 133 yes 100.0 100.0 0.101 0.101 0.000 3 2 no 0.000 0 0
1 93 ILE QG 9 yes 100.0 92.7 7.456 8.045 0.589 25 6 yes 1.152 2 8
1 95 VAL QG 4 no 100.0 97.4 13.556 13.921 0.365 34 10 no 0.323 0 0
1 96 LYS QB 11 no 100.0 95.4 1.455 1.525 0.070 24 6 no 0.293 0 0
1 96 LYS QD 144 no 26.7 82.9 0.117 0.142 0.024 1 1 no 0.000 0 0
1 96 LYS QE 134 no 80.0 100.0 0.192 0.192 0.000 2 1 no 0.000 0 0
1 96 LYS QG 28 yes 93.3 91.4 1.545 1.690 0.145 18 6 yes 1.188 1 1
1 97 GLN QE 136 no 73.3 10.6 0.031 0.293 0.262 2 2 no 0.917 0 3
1 97 GLN QG 121 no 93.3 83.8 1.476 1.762 0.286 6 2 yes 1.096 1 3
1 98 HIS QB 63 yes 100.0 97.2 3.959 4.072 0.113 13 5 no 0.358 0 0
1 100 VAL QG 30 no 100.0 95.8 7.740 8.082 0.343 18 8 yes 1.329 2 2
1 105 LYS QB 96 no 86.7 100.0 0.245 0.245 0.000 10 3 no 0.000 0 0
1 105 LYS QG 105 no 73.3 95.5 0.259 0.272 0.012 9 3 no 0.339 0 0
1 106 GLY QA 128 yes 100.0 98.8 1.266 1.282 0.016 4 0 no 0.231 0 0
1 107 GLU QB 79 no 46.7 29.2 0.479 1.639 1.160 11 2 yes 1.523 8 8
1 107 GLU QG 82 no 80.0 19.9 0.038 0.190 0.152 11 4 yes 1.020 1 1
1 108 ASN QB 88 no 80.0 57.7 0.958 1.661 0.702 10 1 yes 1.480 1 1
1 109 PHE QB 22 no 73.3 23.7 0.471 1.987 1.516 19 4 yes 1.265 9 35
1 111 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 GLU QG 94 yes 86.7 89.3 0.572 0.641 0.069 10 2 no 0.788 0 1
1 113 ASP QB 81 no 86.7 72.1 1.877 2.604 0.727 11 4 yes 1.384 2 3
1 114 ILE QG 42 no 100.0 68.5 1.541 2.249 0.708 15 3 yes 1.073 2 9
1 115 LYS QB 53 yes 100.0 84.6 5.602 6.621 1.020 14 6 no 0.508 0 1
1 115 LYS QG 10 no 100.0 99.1 3.006 3.034 0.028 24 6 yes 1.063 1 3
1 116 ILE QG 34 yes 100.0 98.2 4.280 4.359 0.079 17 5 yes 1.805 3 3
1 117 MET QB 52 yes 100.0 45.9 2.082 4.534 2.452 14 6 yes 1.943 2 3
1 117 MET QG 69 no 100.0 98.3 3.013 3.066 0.052 12 4 no 0.258 0 0
1 118 GLU QB 87 no 100.0 95.7 2.235 2.337 0.101 10 1 no 0.149 0 0
1 118 GLU QG 45 no 100.0 96.8 4.567 4.717 0.149 14 3 no 0.447 0 0
1 119 ARG QB 50 no 100.0 99.0 6.826 6.897 0.071 14 5 no 0.376 0 0
1 119 ARG QD 71 yes 86.7 62.3 0.718 1.153 0.435 12 6 no 0.422 0 0
1 119 ARG QG 114 yes 80.0 50.7 2.611 5.149 2.538 8 5 yes 1.009 1 7
1 120 VAL QG 2 no 100.0 90.0 27.460 30.500 3.040 53 23 yes 1.179 1 2
1 121 VAL QG 1 no 93.3 89.1 15.756 17.684 1.928 54 18 yes 1.476 3 14
1 122 GLU QB 93 no 100.0 96.8 7.231 7.467 0.236 10 2 no 0.130 0 0
1 122 GLU QG 113 yes 93.3 98.1 2.203 2.246 0.043 8 4 no 0.108 0 0
1 123 GLN QB 123 no 66.7 60.2 0.034 0.056 0.022 5 1 no 0.000 0 0
1 123 GLN QE 139 yes 80.0 89.2 0.687 0.770 0.083 1 0 yes 1.023 1 1
1 123 GLN QG 21 no 46.7 9.5 0.389 4.118 3.729 20 8 yes 1.865 6 20
1 124 MET QB 68 yes 80.0 71.0 4.035 5.686 1.651 12 4 yes 1.661 6 10
1 124 MET QG 19 no 80.0 79.6 1.585 1.992 0.406 21 11 yes 1.084 1 8
1 125 CYS QB 38 no 100.0 100.0 0.038 0.038 0.000 16 5 no 0.000 0 0
1 126 VAL QG 118 no 73.3 77.6 2.886 3.719 0.833 7 2 yes 1.061 1 6
1 128 GLN QB 117 no 80.0 100.0 0.070 0.070 0.000 7 1 no 0.000 0 0
1 128 GLN QG 124 no 100.0 63.8 2.439 3.822 1.384 5 2 no 0.312 0 0
1 129 TYR QB 104 yes 100.0 99.9 0.205 0.206 0.000 9 3 no 0.055 0 0
1 130 GLN QB 103 yes 100.0 100.0 0.104 0.104 0.000 9 3 no 0.000 0 0
1 130 GLN QG 43 no 46.7 41.0 0.253 0.617 0.364 15 6 yes 1.917 3 5
1 131 GLN QB 102 no 93.3 86.6 1.814 2.094 0.281 9 2 yes 1.006 1 6
1 131 GLN QG 100 yes 93.3 85.1 1.282 1.507 0.225 9 1 yes 1.233 1 3
1 132 GLU QB 58 no 53.3 62.0 0.173 0.279 0.106 13 3 yes 1.681 1 2
1 132 GLU QG 49 no 86.7 66.2 3.004 4.537 1.534 14 5 yes 1.728 3 3
1 133 SER QB 60 no 93.3 35.2 1.257 3.574 2.317 13 4 no 0.613 0 2
1 134 GLN QB 92 no 93.3 99.9 2.950 2.953 0.003 10 2 no 0.150 0 0
1 134 GLN QE 143 yes 100.0 86.7 0.317 0.365 0.049 1 1 no 0.000 0 0
1 134 GLN QG 91 no 93.3 90.1 4.267 4.735 0.468 10 2 yes 1.741 2 3
1 137 TYR QB 62 no 46.7 54.7 0.415 0.758 0.343 13 5 yes 1.110 2 10
1 138 GLN QG 116 no 53.3 67.9 0.348 0.513 0.165 7 1 no 0.292 0 0
1 139 ARG QB 120 no 100.0 100.0 0.300 0.300 0.000 6 0 no 0.000 0 0
1 139 ARG QD 110 no 53.3 7.1 0.018 0.258 0.240 8 2 yes 1.165 1 4
1 139 ARG QG 78 yes 100.0 98.9 0.279 0.282 0.003 11 2 no 0.101 0 0
stop_
save_
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