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 |
|
|
637969 |
6gms   |
18823 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gms
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 18.9
_Stereo_assign_list.Deassign_count 57
_Stereo_assign_list.Deassign_percentage 39.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 106.298
_Stereo_assign_list.Total_e_high_states 320.714
_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 3 ASN QB 111 no 70.0 49.4 0.302 0.612 0.310 5 4 yes 2.311 3 10
1 4 TYR QB 123 no 50.0 27.1 0.030 0.110 0.080 3 1 yes 1.465 1 1
1 5 LEU QB 65 no 100.0 100.0 0.156 0.156 0.000 11 4 no 0.000 0 0
1 5 LEU QD 84 no 100.0 99.9 1.480 1.481 0.001 8 3 no 0.147 0 0
1 6 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 ARG QG 61 no 95.0 93.4 2.179 2.334 0.155 12 6 no 0.736 0 6
1 7 LYS QB 125 no 75.0 98.3 0.444 0.452 0.007 2 0 no 0.255 0 0
1 7 LYS QD 116 yes 95.0 86.6 0.143 0.165 0.022 4 2 no 0.663 0 1
1 7 LYS QE 139 no 10.0 67.8 0.176 0.260 0.084 1 0 yes 1.294 1 1
1 7 LYS QG 138 no 80.0 34.3 0.008 0.022 0.015 1 0 no 0.318 0 0
1 10 LEU QB 29 no 100.0 100.0 0.024 0.024 0.000 16 4 no 0.627 0 1
1 10 LEU QD 1 no 80.0 74.3 6.472 8.710 2.238 34 14 yes 2.114 13 40
1 12 ASP QB 67 yes 75.0 56.3 0.325 0.577 0.252 10 1 no 0.889 0 5
1 13 MET QG 95 no 75.0 4.5 0.016 0.354 0.339 6 1 no 0.747 0 5
1 14 LEU QB 12 yes 100.0 96.1 0.995 1.035 0.040 20 9 no 0.145 0 0
1 14 LEU QD 2 no 85.0 80.2 5.322 6.633 1.311 33 14 yes 2.666 8 20
1 15 GLN QB 57 yes 95.0 99.9 1.323 1.325 0.002 12 3 no 0.158 0 0
1 15 GLN QE 78 no 25.0 15.9 0.123 0.772 0.649 9 5 yes 1.770 1 1
1 17 PHE QB 23 no 100.0 100.0 0.884 0.884 0.000 17 5 no 0.000 0 0
1 18 VAL QG 9 no 100.0 95.5 5.197 5.439 0.242 21 9 yes 1.651 1 3
1 19 PRO QB 66 no 100.0 99.2 1.321 1.331 0.010 11 5 no 0.208 0 0
1 19 PRO QD 26 yes 100.0 100.0 0.821 0.821 0.000 17 9 no 0.000 0 0
1 19 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 20 TYR QB 39 yes 100.0 74.8 2.763 3.692 0.929 14 2 no 0.846 0 9
1 21 ARG QB 98 no 95.0 100.0 0.079 0.079 0.000 6 2 no 0.000 0 0
1 21 ARG QD 11 no 70.0 8.3 0.098 1.180 1.082 20 9 yes 1.898 8 15
1 21 ARG QG 5 no 70.0 29.7 0.636 2.142 1.506 27 10 yes 1.858 9 20
1 24 VAL QG 13 no 100.0 99.4 8.403 8.455 0.052 19 3 no 0.489 0 0
1 25 GLU QG 104 no 60.0 13.3 0.292 2.187 1.896 5 0 yes 3.129 11 19
1 26 LEU QB 34 yes 100.0 99.5 3.282 3.298 0.016 15 3 no 0.360 0 0
1 26 LEU QD 94 no 80.0 88.8 8.281 9.323 1.041 6 1 yes 1.723 12 13
1 27 CYS QB 130 no 25.0 98.0 0.086 0.087 0.002 2 1 no 0.000 0 0
1 29 LEU QB 40 no 50.0 59.8 0.191 0.320 0.129 14 3 no 0.634 0 2
1 29 LEU QD 129 no 55.0 4.7 0.014 0.293 0.279 2 1 yes 0.780 0 10
1 30 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 30 GLU QG 112 no 5.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 31 HIS QB 103 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 34 LEU QB 21 yes 100.0 95.0 2.464 2.592 0.129 18 9 no 0.646 0 2
1 34 LEU QD 50 no 100.0 65.3 4.967 7.603 2.637 13 7 yes 3.086 8 11
1 35 ASP QB 117 no 35.0 43.4 0.264 0.608 0.344 3 0 yes 1.835 5 7
1 37 CYS QB 14 no 90.0 65.9 5.097 7.730 2.633 19 6 yes 1.023 1 10
1 38 ASP QB 42 yes 75.0 57.9 0.398 0.688 0.290 14 4 yes 1.073 3 6
1 39 GLY QA 87 no 100.0 98.7 3.335 3.378 0.043 7 1 no 0.895 0 1
1 40 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 41 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 42 ASN QB 80 no 35.0 1.6 0.003 0.202 0.199 9 6 yes 1.271 1 1
1 42 ASN QD 41 no 65.0 39.0 0.240 0.615 0.375 14 4 yes 2.529 2 7
1 43 GLY QA 102 no 100.0 98.1 0.117 0.119 0.002 5 0 no 0.157 0 0
1 44 ILE QG 70 yes 90.0 94.7 4.056 4.281 0.225 10 4 yes 1.418 1 5
1 45 PRO QB 100 no 35.0 4.2 0.013 0.315 0.302 6 4 yes 1.154 2 7
1 45 PRO QD 46 no 90.0 27.8 0.040 0.143 0.103 14 9 no 0.517 0 1
1 45 PRO QG 86 no 100.0 100.0 0.181 0.181 0.000 8 7 no 0.000 0 0
1 46 SER QB 115 no 55.0 68.0 0.783 1.152 0.369 4 2 no 0.503 0 1
1 47 PRO QB 114 no 100.0 100.0 0.753 0.753 0.000 4 2 no 0.000 0 0
1 47 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 47 PRO QG 31 no 60.0 38.1 0.175 0.459 0.284 16 8 yes 1.258 3 5
1 51 ARG QB 59 no 95.0 87.6 0.021 0.023 0.003 12 4 no 0.228 0 0
1 51 ARG QD 72 no 95.0 99.0 0.043 0.043 0.000 10 6 no 0.697 0 1
1 51 ARG QG 18 no 60.0 46.3 0.413 0.891 0.478 19 10 yes 1.740 9 20
1 52 TYR QB 90 yes 90.0 38.7 0.707 1.830 1.122 7 3 no 0.503 0 1
1 53 VAL QG 33 no 100.0 92.9 16.531 17.801 1.270 16 9 no 0.503 0 1
1 54 SER QB 30 no 45.0 40.0 1.294 3.238 1.944 16 7 yes 2.071 8 9
1 56 MET QB 79 yes 95.0 93.5 0.888 0.950 0.062 9 6 no 0.713 0 2
1 56 MET QG 16 yes 75.0 79.3 2.048 2.584 0.536 19 9 yes 1.730 4 7
1 58 VAL QG 3 no 100.0 99.2 21.381 21.544 0.163 30 9 no 0.789 0 2
1 60 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 60 LYS QE 89 no 40.0 31.1 0.268 0.864 0.596 7 3 yes 1.531 4 13
1 60 LYS QG 83 yes 90.0 99.8 0.258 0.258 0.000 8 3 no 0.081 0 0
1 61 GLY QA 44 no 100.0 64.0 3.306 5.166 1.860 14 6 yes 1.069 1 2
1 62 VAL QG 4 no 95.0 67.0 4.456 6.653 2.197 28 13 yes 2.758 6 11
1 63 VAL QG 10 no 35.0 26.6 0.799 3.007 2.208 20 6 yes 2.461 14 14
1 64 SER QB 96 no 55.0 33.8 0.080 0.236 0.157 6 2 no 0.815 0 6
1 65 LEU QB 38 no 100.0 82.3 0.981 1.192 0.211 14 2 yes 1.361 2 3
1 65 LEU QD 8 no 70.0 33.5 1.098 3.282 2.183 23 9 yes 1.920 12 15
1 67 GLY QA 63 yes 100.0 100.0 0.247 0.247 0.000 11 1 no 0.000 0 0
1 68 GLN QB 20 no 100.0 74.9 4.326 5.778 1.451 18 7 yes 2.673 7 12
1 68 GLN QE 17 no 90.0 36.2 1.051 2.904 1.853 19 10 yes 2.322 13 20
1 68 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 69 GLU QB 32 yes 90.0 84.3 1.027 1.218 0.192 16 9 no 0.508 0 6
1 69 GLU QG 82 no 65.0 48.4 0.081 0.166 0.086 8 3 no 0.508 0 6
1 70 SER QB 71 no 50.0 1.7 0.021 1.200 1.180 10 5 yes 1.402 10 17
1 71 LEU QB 56 no 100.0 91.9 7.116 7.741 0.625 12 2 no 0.806 0 4
1 71 LEU QD 25 no 100.0 84.8 10.350 12.204 1.854 17 9 yes 1.924 4 19
1 72 ASN QB 55 no 90.0 30.8 0.069 0.223 0.155 12 2 no 0.697 0 5
1 72 ASN QD 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 GLY QA 62 yes 100.0 87.2 1.116 1.280 0.163 11 1 no 0.725 0 2
1 74 LEU QB 48 no 100.0 100.0 0.106 0.106 0.000 13 4 no 0.000 0 0
1 74 LEU QD 7 no 95.0 95.9 8.456 8.821 0.365 24 12 yes 1.208 1 5
1 75 SER QB 122 no 50.0 13.3 0.388 2.918 2.530 3 1 yes 1.489 3 20
1 76 VAL QG 6 no 95.0 87.3 13.794 15.796 2.002 26 3 yes 2.418 8 20
1 77 VAL QG 15 no 100.0 95.9 0.531 0.553 0.022 19 8 no 0.427 0 0
1 78 MET QG 69 no 45.0 13.5 0.375 2.771 2.396 10 3 yes 3.069 11 18
1 80 PRO QB 77 no 65.0 91.3 0.096 0.105 0.009 9 5 yes 1.006 1 2
1 80 PRO QD 27 no 100.0 75.7 6.509 8.603 2.095 17 11 yes 3.247 11 13
1 80 PRO QG 37 yes 100.0 78.9 2.857 3.621 0.764 15 13 no 0.992 0 9
1 86 ASN QB 36 yes 90.0 9.7 1.033 10.670 9.637 15 6 yes 5.348 22 25
1 86 ASN QD 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 88 VAL QG 99 no 65.0 16.8 1.440 8.557 7.117 6 3 yes 4.435 11 14
1 91 TRP QB 68 no 100.0 100.0 0.087 0.087 0.000 10 2 no 0.411 0 0
1 93 ARG QB 60 no 95.0 94.4 0.073 0.078 0.004 12 6 no 0.256 0 0
1 93 ARG QD 93 no 25.0 3.1 0.012 0.396 0.383 7 5 yes 1.142 4 8
1 93 ARG QG 73 no 15.0 41.7 0.171 0.410 0.239 10 7 yes 1.907 1 2
1 94 ASN QB 22 no 70.0 88.2 0.927 1.052 0.124 17 4 no 0.634 0 5
1 94 ASN QD 127 no 55.0 19.0 0.071 0.374 0.303 2 1 yes 1.268 2 6
1 95 CYS QB 24 yes 95.0 58.1 1.324 2.279 0.955 17 6 yes 1.769 4 18
1 96 ASN QB 113 no 50.0 0.2 0.005 2.182 2.177 4 1 yes 2.877 12 18
1 96 ASN QD 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 97 ILE QG 52 no 100.0 99.8 0.119 0.119 0.000 12 0 no 0.023 0 0
1 98 GLN QG 131 no 30.0 17.5 0.013 0.077 0.063 2 2 no 0.396 0 0
1 99 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 100 ASP QB 47 yes 95.0 61.5 0.852 1.386 0.534 13 4 yes 2.279 1 10
1 101 SER QB 120 no 90.0 73.6 0.001 0.001 0.000 3 1 no 0.067 0 0
1 103 LEU QB 76 no 100.0 93.8 1.113 1.187 0.073 9 5 no 0.000 0 0
1 104 GLN QB 75 yes 100.0 100.0 0.647 0.647 0.000 9 2 no 0.000 0 0
1 104 GLN QG 35 no 70.0 8.2 0.944 11.442 10.498 15 5 yes 6.871 34 76
1 105 GLN QB 88 yes 90.0 98.2 1.568 1.597 0.029 7 3 no 0.589 0 1
1 105 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 105 GLN QG 58 yes 85.0 26.8 0.201 0.751 0.550 12 4 yes 1.459 4 13
1 107 CYS QB 43 no 90.0 7.8 0.010 0.129 0.119 14 5 no 0.385 0 0
1 108 GLU QB 92 no 55.0 41.4 3.027 7.310 4.284 7 4 yes 4.767 15 23
1 108 GLU QG 64 no 70.0 39.8 1.287 3.239 1.951 11 4 yes 3.309 12 18
1 109 ASP QB 54 yes 100.0 84.2 0.832 0.988 0.156 12 1 yes 1.619 1 2
1 110 VAL QG 19 no 100.0 100.0 0.518 0.518 0.000 18 0 no 0.048 0 0
1 111 PHE QB 53 yes 100.0 96.8 2.282 2.357 0.075 12 1 no 0.991 0 2
1 112 ARG QB 101 no 85.0 92.3 0.362 0.392 0.030 5 0 no 0.779 0 1
1 112 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 113 PHE QB 28 yes 80.0 17.2 1.836 10.695 8.859 16 2 yes 7.491 6 14
1 114 ASP QB 74 no 30.0 85.6 0.081 0.094 0.014 9 2 no 0.962 0 2
1 115 ASP QB 119 no 80.0 55.0 0.068 0.124 0.056 3 1 no 0.559 0 8
1 117 ASN QB 81 no 55.0 84.3 0.617 0.732 0.115 8 2 no 0.823 0 4
1 118 LEU QB 110 no 100.0 100.0 0.005 0.005 0.000 5 3 no 0.301 0 0
1 118 LEU QD 49 no 75.0 73.1 2.353 3.218 0.865 13 5 yes 2.536 5 10
1 119 VAL QG 109 no 70.0 24.2 1.014 4.189 3.176 5 3 yes 3.313 11 23
1 120 PRO QB 91 no 30.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 120 PRO QD 45 no 100.0 74.3 0.670 0.901 0.231 14 8 yes 1.096 2 5
1 121 ARG QB 106 no 65.0 79.2 0.441 0.556 0.116 5 1 no 0.757 0 3
1 121 ARG QD 141 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 121 ARG QG 126 no 55.0 41.9 0.053 0.126 0.073 2 1 no 0.966 0 3
1 122 GLY QA 140 no 50.0 49.0 0.103 0.211 0.107 1 1 no 0.757 0 3
1 123 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 125 LEU QB 118 no 100.0 100.0 0.321 0.321 0.000 3 1 no 0.000 0 0
1 125 LEU QD 105 no 75.0 78.7 0.098 0.125 0.027 5 1 no 0.552 0 1
stop_
save_
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