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 |
|
|
572635 |
2mgp   |
19233 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mgp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 52
_Stereo_assign_list.Swap_percentage 35.6
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 19.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 80.604
_Stereo_assign_list.Total_e_high_states 559.342
_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 2 VAL QG 52 no 95.0 86.1 4.148 4.815 0.667 15 6 yes 1.689 3 7
1 3 ASP QB 83 yes 95.0 59.0 0.183 0.310 0.127 11 8 no 0.807 0 1
1 4 PRO QB 70 no 100.0 98.3 2.092 2.129 0.037 12 7 no 0.196 0 0
1 4 PRO QD 33 no 65.0 46.5 0.751 1.614 0.863 19 12 no 0.728 0 4
1 4 PRO QG 73 yes 100.0 90.0 0.482 0.535 0.053 12 9 no 0.039 0 0
1 5 LYS QB 105 no 100.0 95.6 0.845 0.884 0.039 8 2 no 0.276 0 0
1 5 LYS QG 144 no 45.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 6 HIS QB 123 no 55.0 96.0 0.196 0.204 0.008 3 0 no 0.284 0 0
1 7 VAL QG 62 no 100.0 99.6 9.901 9.942 0.041 13 3 no 0.276 0 0
1 8 CYS QB 47 yes 85.0 60.4 1.856 3.075 1.219 16 5 no 0.992 0 9
1 9 VAL QG 24 no 100.0 98.1 17.482 17.822 0.339 20 7 no 0.613 0 3
1 10 ASP QB 50 no 100.0 98.1 1.917 1.954 0.037 15 2 no 0.321 0 0
1 12 ARG QB 96 yes 85.0 57.4 0.216 0.377 0.161 9 4 no 0.506 0 7
1 12 ARG QG 110 no 50.0 18.7 0.148 0.791 0.643 7 1 yes 1.291 7 17
1 13 ASP QB 93 no 80.0 25.5 0.109 0.425 0.317 9 3 no 0.080 0 0
1 14 ILE QG 45 no 100.0 99.4 0.350 0.352 0.002 16 4 no 0.111 0 0
1 15 PRO QB 9 yes 100.0 97.5 1.455 1.493 0.038 24 7 no 0.247 0 0
1 15 PRO QD 11 no 100.0 93.7 0.516 0.550 0.035 24 12 no 0.214 0 0
1 15 PRO QG 30 no 100.0 98.3 0.775 0.788 0.013 19 7 no 0.132 0 0
1 16 LYS QB 85 no 85.0 68.5 0.142 0.207 0.065 10 2 no 0.698 0 3
1 16 LYS QG 126 no 65.0 72.0 0.119 0.165 0.046 3 1 no 0.785 0 6
1 17 ASN QB 31 no 100.0 54.2 7.685 14.170 6.485 19 9 yes 1.383 1 1
1 17 ASN QD 92 no 100.0 98.1 2.923 2.980 0.057 10 7 no 0.350 0 0
1 19 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 CYS QB 51 yes 100.0 30.5 6.763 22.141 15.378 15 3 no 0.395 0 0
1 21 PHE QB 66 yes 90.0 63.2 0.708 1.121 0.413 12 4 yes 0.753 0 15
1 21 PHE QD 98 no 100.0 91.5 6.749 7.375 0.627 9 5 yes 1.530 1 2
1 21 PHE QE 87 no 95.0 95.8 13.849 14.460 0.611 10 5 yes 2.590 2 4
1 22 ARG QB 15 no 55.0 44.6 0.191 0.428 0.237 22 13 no 0.206 0 0
1 22 ARG QD 20 yes 85.0 96.4 0.478 0.496 0.018 21 14 no 0.245 0 0
1 22 ARG QG 12 no 65.0 62.8 0.225 0.358 0.133 24 13 yes 0.761 0 11
1 23 ASP QB 122 no 75.0 63.7 0.840 1.319 0.478 3 0 yes 1.759 5 8
1 24 ASP QB 103 no 100.0 97.0 0.910 0.938 0.028 8 1 no 0.273 0 0
1 25 ASP QB 121 no 65.0 77.8 0.795 1.022 0.226 3 0 yes 1.367 12 13
1 28 GLU QB 107 no 20.0 29.6 0.003 0.011 0.008 8 5 no 0.321 0 0
1 28 GLU QG 6 yes 90.0 87.6 2.606 2.976 0.370 27 17 yes 1.191 2 6
1 29 GLU QB 143 no 100.0 100.0 0.015 0.015 0.000 1 0 no 0.203 0 0
1 29 GLU QG 106 no 80.0 87.3 1.465 1.678 0.213 8 3 yes 1.144 2 4
1 30 TRP QB 22 no 100.0 100.0 4.139 4.140 0.000 20 3 no 0.025 0 0
1 31 ARG QB 41 yes 100.0 100.0 1.479 1.479 0.000 17 9 no 0.000 0 0
1 31 ARG QD 72 no 100.0 100.0 0.838 0.838 0.000 12 9 no 0.000 0 0
1 31 ARG QG 14 no 100.0 99.6 1.255 1.261 0.006 22 12 no 0.109 0 0
1 32 CYS QB 61 yes 95.0 86.1 1.728 2.007 0.279 13 3 no 0.763 0 3
1 33 LEU QB 32 yes 100.0 50.8 4.399 8.668 4.269 19 10 no 0.239 0 0
1 33 LEU QD 5 no 100.0 79.6 8.063 10.131 2.068 29 12 no 0.597 0 1
1 34 LEU QB 81 no 100.0 97.5 0.100 0.102 0.003 11 5 no 0.065 0 0
1 34 LEU QD 2 no 100.0 98.9 28.145 28.446 0.300 36 16 no 0.943 0 6
1 35 GLY QA 129 no 85.0 97.5 0.094 0.097 0.002 3 2 no 0.968 0 2
1 36 TYR QB 7 yes 100.0 54.4 2.590 4.760 2.170 26 8 yes 1.927 1 3
1 36 TYR QD 40 yes 100.0 99.9 24.582 24.606 0.024 17 7 no 0.216 0 0
1 36 TYR QE 90 yes 100.0 99.9 10.327 10.336 0.009 10 6 no 0.170 0 0
1 37 LYS QB 42 no 100.0 82.3 1.915 2.328 0.413 17 11 no 0.491 0 0
1 37 LYS QD 27 yes 80.0 77.9 1.227 1.574 0.348 20 15 no 0.491 0 0
1 37 LYS QE 75 yes 85.0 50.8 0.312 0.614 0.302 12 10 no 0.388 0 0
1 37 LYS QG 95 yes 90.0 77.0 2.302 2.989 0.687 9 4 yes 1.619 3 5
1 38 LYS QB 120 yes 100.0 99.6 0.132 0.132 0.001 4 0 no 0.073 0 0
1 38 LYS QD 109 no 95.0 92.2 4.395 4.769 0.374 7 0 yes 2.083 2 2
1 38 LYS QE 142 no 5.0 66.2 0.002 0.003 0.001 1 0 no 0.131 0 0
1 39 GLY QA 134 yes 100.0 100.0 0.355 0.355 0.000 2 0 no 0.000 0 0
1 40 GLU QG 141 no 95.0 99.8 0.004 0.004 0.000 1 0 no 0.266 0 0
1 41 GLY QA 140 no 80.0 100.0 0.039 0.039 0.000 1 0 no 0.000 0 0
1 42 ASN QD 133 no 90.0 99.7 3.340 3.349 0.009 2 0 no 0.366 0 0
1 44 CYS QB 56 no 95.0 92.8 3.609 3.888 0.279 14 4 no 0.760 0 2
1 45 VAL QG 4 no 100.0 99.0 26.150 26.401 0.251 29 5 yes 1.141 3 3
1 46 GLU QB 46 no 100.0 99.9 2.506 2.510 0.003 16 5 no 0.110 0 0
1 46 GLU QG 125 no 100.0 100.0 0.874 0.874 0.000 3 1 no 0.000 0 0
1 47 ASN QB 8 yes 75.0 55.1 7.753 14.074 6.321 26 16 yes 1.724 2 33
1 47 ASN QD 21 no 100.0 72.3 1.825 2.525 0.700 21 16 yes 1.490 1 4
1 48 ASN QB 132 no 85.0 93.1 0.020 0.022 0.001 2 0 no 0.194 0 0
1 48 ASN QD 99 no 80.0 68.2 0.749 1.099 0.350 9 6 no 0.714 0 3
1 49 ASN QB 69 no 90.0 85.4 1.315 1.540 0.225 12 7 yes 1.010 1 1
1 49 ASN QD 115 yes 100.0 99.3 0.187 0.189 0.001 6 3 no 0.128 0 0
1 50 PRO QB 19 yes 100.0 95.2 5.334 5.604 0.269 21 14 no 0.968 0 2
1 50 PRO QD 3 yes 100.0 56.9 3.939 6.919 2.980 36 25 yes 1.547 5 16
1 50 PRO QG 13 no 95.0 67.8 0.815 1.202 0.388 23 15 yes 1.331 5 5
1 52 CYS QB 86 no 75.0 51.6 0.006 0.011 0.005 10 3 no 0.270 0 0
1 53 ASP QB 65 yes 100.0 99.4 1.300 1.308 0.008 12 4 no 0.159 0 0
1 54 ILE QG 37 yes 100.0 75.7 3.427 4.525 1.098 17 4 no 0.159 0 0
1 55 ASN QB 16 no 100.0 54.5 1.374 2.523 1.149 21 6 no 0.968 0 5
1 55 ASN QD 91 yes 100.0 90.0 9.490 10.545 1.056 10 7 no 0.213 0 0
1 56 ASN QB 64 no 100.0 94.1 1.306 1.388 0.082 13 5 no 0.333 0 0
1 56 ASN QD 26 no 75.0 76.8 4.481 5.833 1.352 20 11 no 0.968 0 15
1 57 GLY QA 119 yes 100.0 100.0 1.782 1.782 0.000 4 0 no 0.058 0 0
1 58 GLY QA 124 yes 100.0 100.0 1.034 1.034 0.000 3 1 no 0.000 0 0
1 59 CYS QB 39 no 100.0 83.8 5.373 6.409 1.036 17 7 no 0.278 0 0
1 60 ASP QB 29 yes 100.0 96.7 1.507 1.557 0.051 19 5 no 0.239 0 0
1 61 PRO QB 97 yes 100.0 99.6 1.519 1.525 0.006 9 5 no 0.101 0 0
1 61 PRO QD 25 no 100.0 70.3 5.085 7.235 2.151 20 11 no 0.117 0 0
1 61 PRO QG 128 no 100.0 99.9 0.815 0.816 0.000 3 2 no 0.042 0 0
1 64 SER QB 76 yes 80.0 96.5 0.590 0.612 0.022 11 0 no 0.333 0 0
1 65 CYS QB 79 yes 95.0 97.1 1.799 1.853 0.054 11 2 no 0.543 0 1
1 66 GLN QB 23 no 100.0 96.4 0.690 0.716 0.026 20 7 no 0.332 0 0
1 66 GLN QE 130 no 80.0 92.9 0.280 0.302 0.021 3 3 no 0.332 0 0
1 66 GLN QG 35 yes 95.0 86.8 1.456 1.677 0.221 18 5 yes 1.480 1 4
1 67 ASN QB 36 no 80.0 19.8 0.024 0.122 0.098 17 4 no 0.502 0 1
1 67 ASN QD 101 no 100.0 94.9 0.970 1.023 0.052 9 7 no 0.502 0 1
1 69 GLU QB 84 no 50.0 36.7 0.190 0.517 0.327 10 2 no 0.529 0 5
1 69 GLU QG 104 no 70.0 73.5 0.889 1.210 0.320 8 2 yes 1.131 4 23
1 70 SER QB 17 no 95.0 86.6 1.203 1.389 0.186 21 7 yes 1.057 1 6
1 72 GLU QB 80 yes 100.0 92.8 0.252 0.272 0.020 11 3 no 0.125 0 0
1 72 GLU QG 137 no 95.0 84.4 1.248 1.478 0.230 2 1 no 0.988 0 1
1 73 ASN QB 57 no 85.0 68.1 2.135 3.135 1.000 14 8 no 0.495 0 0
1 73 ASN QD 127 yes 100.0 99.1 0.210 0.212 0.002 3 2 no 0.161 0 0
1 74 SER QB 118 no 70.0 35.5 0.048 0.135 0.087 4 0 no 0.894 0 3
1 75 LYS QB 55 no 75.0 42.9 0.249 0.580 0.331 15 11 no 0.734 0 5
1 75 LYS QD 108 no 55.0 41.3 0.359 0.871 0.512 8 6 yes 1.401 2 10
1 75 LYS QG 74 no 25.0 57.1 0.386 0.676 0.290 12 10 yes 1.264 2 3
1 76 LYS QB 54 no 100.0 89.8 0.233 0.260 0.027 15 10 no 0.201 0 0
1 76 LYS QD 43 yes 100.0 97.5 1.571 1.611 0.040 17 13 no 0.495 0 0
1 76 LYS QE 28 no 70.0 35.1 0.961 2.737 1.777 20 16 yes 1.472 9 21
1 76 LYS QG 34 no 10.0 13.7 0.009 0.067 0.058 19 13 no 0.332 0 0
1 77 ILE QG 38 no 100.0 100.0 1.742 1.742 0.000 17 7 no 0.033 0 0
1 78 ILE QG 59 no 95.0 72.3 0.287 0.396 0.110 13 1 no 0.000 0 0
1 79 CYS QB 60 yes 100.0 97.2 0.542 0.558 0.016 13 2 no 0.160 0 0
1 81 CYS QB 78 no 100.0 100.0 0.446 0.446 0.000 11 2 no 0.012 0 0
1 82 LYS QB 112 no 100.0 100.0 0.085 0.085 0.000 6 0 no 0.304 0 0
1 82 LYS QD 131 yes 95.0 99.4 0.121 0.121 0.001 2 0 no 0.116 0 0
1 82 LYS QE 139 no 100.0 100.0 1.883 1.883 0.000 1 0 no 0.006 0 0
1 83 GLU QB 63 no 100.0 97.7 0.407 0.417 0.010 13 5 no 0.089 0 0
1 83 GLU QG 94 no 85.0 30.0 0.061 0.204 0.143 9 4 no 0.657 0 6
1 84 PRO QB 58 yes 100.0 98.3 0.593 0.603 0.010 14 9 no 0.159 0 0
1 84 PRO QD 53 yes 100.0 96.2 2.265 2.354 0.089 15 8 no 0.138 0 0
1 84 PRO QG 71 yes 100.0 100.0 0.232 0.232 0.000 12 8 no 0.000 0 0
1 86 PRO QB 114 yes 100.0 98.3 1.941 1.975 0.034 6 3 no 0.213 0 0
1 86 PRO QD 68 yes 100.0 93.9 4.059 4.324 0.264 12 7 no 0.303 0 0
1 86 PRO QG 146 no 80.0 100.0 0.299 0.299 0.000 1 1 no 0.000 0 0
1 87 ASN QB 49 no 100.0 99.5 2.013 2.023 0.010 16 8 no 0.111 0 0
1 87 ASN QD 44 yes 100.0 92.2 3.465 3.759 0.294 17 16 no 0.346 0 0
1 89 TYR QB 18 yes 100.0 40.6 3.390 8.360 4.970 21 8 yes 1.466 1 2
1 89 TYR QD 89 no 100.0 100.0 14.731 14.736 0.005 10 6 no 0.078 0 0
1 89 TYR QE 111 no 100.0 99.8 25.339 25.378 0.039 7 4 no 0.122 0 0
1 90 TYR QB 10 no 90.0 14.7 0.097 0.663 0.566 24 11 no 0.161 0 0
1 90 TYR QD 100 yes 100.0 65.2 12.152 18.637 6.485 9 7 no 0.157 0 0
1 90 TYR QE 136 yes 100.0 100.0 14.036 14.042 0.006 2 1 no 0.082 0 0
1 91 GLU QB 67 yes 100.0 98.3 0.224 0.227 0.004 12 5 no 0.277 0 0
1 91 GLU QG 82 no 95.0 85.5 1.414 1.655 0.241 11 6 yes 1.619 1 4
1 92 GLY QA 117 yes 100.0 100.0 4.323 4.323 0.000 4 0 no 0.057 0 0
1 93 VAL QG 1 no 100.0 99.7 50.889 51.024 0.135 44 20 no 0.239 0 0
1 94 PHE QB 138 yes 100.0 99.6 2.126 2.136 0.009 2 2 no 0.063 0 0
1 94 PHE QD 116 no 100.0 99.9 8.582 8.591 0.009 5 1 no 0.183 0 0
1 94 PHE QE 113 no 100.0 100.0 13.758 13.758 0.000 6 2 no 0.000 0 0
1 95 CYS QB 77 no 100.0 100.0 0.326 0.326 0.000 11 2 no 0.006 0 0
1 96 SER QB 48 no 100.0 97.8 4.960 5.070 0.110 16 6 yes 1.375 1 1
1 97 SER QB 102 no 65.0 51.8 0.062 0.120 0.058 8 0 no 0.493 0 0
1 98 SER QB 145 no 30.0 75.8 0.359 0.475 0.115 1 1 no 0.132 0 0
1 99 SER QB 88 yes 90.0 83.4 0.547 0.656 0.109 10 6 no 0.807 0 2
stop_
save_
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