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 |
|
|
502031 |
2l4s   |
17254 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 45
_Stereo_assign_list.Swap_percentage 35.2
_Stereo_assign_list.Deassign_count 36
_Stereo_assign_list.Deassign_percentage 28.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 43.695
_Stereo_assign_list.Total_e_high_states 237.769
_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 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 4 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 5 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 5 PRO QD 118 no 35.0 93.5 0.059 0.063 0.004 5 0 no 0.161 0 0
1 5 PRO QG 119 yes 95.0 99.4 0.223 0.225 0.001 5 1 no 0.158 0 0
1 6 GLY QA 120 no 5.0 97.7 0.022 0.022 0.000 4 0 no 0.100 0 0
1 7 GLN QB 113 no 95.0 76.0 0.031 0.041 0.010 7 2 no 0.409 0 0
1 7 GLN QE 126 no 90.0 100.0 0.161 0.161 0.000 2 0 no 0.000 0 0
1 8 PRO QB 56 no 70.0 59.8 0.008 0.014 0.006 15 7 no 0.273 0 0
1 8 PRO QD 22 yes 100.0 98.6 5.942 6.028 0.086 23 13 no 0.409 0 0
1 8 PRO QG 108 no 90.0 88.3 0.099 0.113 0.013 8 6 no 0.364 0 0
1 13 VAL QG 37 yes 85.0 32.0 0.503 1.575 1.072 18 0 yes 2.040 6 15
1 14 GLN QB 43 no 45.0 4.8 0.048 1.009 0.961 17 12 no 0.262 0 0
1 14 GLN QE 18 no 60.0 8.2 0.032 0.397 0.365 24 12 yes 1.438 3 34
1 14 GLN QG 29 no 90.0 83.7 1.686 2.014 0.328 21 13 yes 1.116 2 2
1 15 ARG QB 89 yes 75.0 44.6 0.221 0.495 0.274 10 1 yes 1.233 3 5
1 15 ARG QG 111 yes 100.0 94.4 0.231 0.244 0.014 7 1 no 0.329 0 0
1 16 VAL QG 5 yes 90.0 88.5 7.636 8.629 0.993 31 4 yes 1.809 10 13
1 17 GLU QG 99 yes 100.0 99.3 0.804 0.810 0.006 9 1 no 0.115 0 0
1 19 HIS QB 45 no 100.0 99.7 1.082 1.085 0.003 16 2 no 0.089 0 0
1 22 ARG QB 83 yes 95.0 94.6 1.200 1.268 0.069 11 2 yes 1.138 1 1
1 22 ARG QD 82 no 60.0 54.7 0.357 0.652 0.296 11 2 no 0.959 0 8
1 23 GLN QB 21 no 30.0 28.1 0.011 0.040 0.029 23 10 no 0.192 0 0
1 23 GLN QE 70 no 95.0 97.3 0.972 1.000 0.027 13 3 no 0.556 0 1
1 24 GLY QA 40 yes 100.0 96.1 0.397 0.413 0.016 18 4 no 0.451 0 0
1 25 GLU QB 61 no 95.0 95.4 0.187 0.196 0.009 14 3 no 0.425 0 0
1 25 GLU QG 94 yes 85.0 56.2 0.587 1.044 0.457 10 4 yes 1.933 3 3
1 26 ASN QB 20 yes 100.0 99.5 0.522 0.524 0.003 23 10 no 0.114 0 0
1 26 ASN QD 15 no 80.0 70.0 0.257 0.367 0.110 25 12 no 0.185 0 0
1 30 GLY QA 93 no 100.0 96.0 0.276 0.288 0.012 10 3 no 0.212 0 0
1 31 PHE QB 92 no 100.0 100.0 1.737 1.737 0.000 10 2 no 0.000 0 0
1 32 SER QB 9 no 65.0 28.6 0.179 0.626 0.447 27 8 yes 2.564 1 10
1 34 GLY QA 78 no 100.0 68.2 0.047 0.069 0.022 11 0 no 0.606 0 3
1 35 GLY QA 57 yes 85.0 61.1 0.635 1.040 0.404 14 1 yes 1.702 3 3
1 36 GLY QA 47 no 85.0 86.3 3.670 4.252 0.582 16 3 yes 1.338 3 10
1 37 ILE QG 8 no 80.0 85.4 2.638 3.088 0.450 27 2 no 0.911 0 8
1 38 ASP QB 51 yes 95.0 90.3 0.548 0.607 0.059 15 2 no 0.592 0 3
1 39 GLN QE 3 no 95.0 85.0 1.560 1.835 0.275 34 14 no 0.355 0 0
1 39 GLN QG 36 no 85.0 65.5 1.943 2.968 1.024 20 9 yes 1.719 6 14
1 40 ASP QB 63 no 45.0 14.1 0.028 0.196 0.168 14 7 no 0.919 0 5
1 41 PRO QB 88 no 100.0 99.4 2.430 2.444 0.014 10 1 no 0.266 0 0
1 41 PRO QD 65 no 65.0 91.9 0.037 0.040 0.003 14 8 no 0.167 0 0
1 41 PRO QG 107 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 43 GLN QB 105 no 75.0 39.2 0.003 0.007 0.004 8 2 no 0.224 0 0
1 43 GLN QE 75 no 100.0 81.4 0.095 0.117 0.022 12 6 no 0.590 0 2
1 44 ASN QB 91 no 65.0 35.4 0.317 0.898 0.580 10 2 no 0.769 0 6
1 45 PRO QB 27 no 75.0 22.0 0.015 0.069 0.054 21 12 no 0.398 0 0
1 45 PRO QD 13 no 85.0 11.2 0.287 2.570 2.283 26 14 yes 2.459 14 18
1 45 PRO QG 14 no 60.0 4.4 0.124 2.796 2.672 26 15 yes 2.558 15 16
1 46 PHE QB 123 no 65.0 67.9 0.988 1.455 0.468 4 1 no 0.263 0 0
1 47 SER QB 16 no 55.0 3.6 0.124 3.474 3.350 24 5 yes 2.245 9 27
1 48 GLU QB 54 yes 100.0 87.9 2.612 2.972 0.359 15 4 yes 1.244 2 3
1 48 GLU QG 104 no 50.0 52.3 0.014 0.027 0.013 8 2 no 0.465 0 0
1 49 ASP QB 67 no 70.0 76.8 3.074 4.005 0.931 13 1 yes 1.603 8 12
1 52 ASP QB 24 yes 85.0 90.5 6.602 7.298 0.696 22 4 yes 1.533 5 9
1 54 GLY QA 74 no 75.0 21.8 0.127 0.584 0.456 12 2 no 0.195 0 0
1 55 ILE QG 101 yes 100.0 99.0 2.788 2.817 0.029 8 0 no 0.316 0 0
1 57 VAL QG 31 no 95.0 89.9 5.519 6.139 0.620 20 1 yes 1.335 2 2
1 59 ARG QB 42 yes 90.0 91.7 0.179 0.195 0.016 17 7 no 0.156 0 0
1 59 ARG QG 44 yes 100.0 94.3 0.896 0.950 0.054 16 1 no 0.296 0 0
1 60 VAL QG 1 yes 90.0 87.6 14.341 16.378 2.037 47 7 yes 2.164 13 22
1 61 SER QB 46 no 50.0 2.7 0.125 4.653 4.528 16 3 yes 2.376 12 21
1 62 GLU QB 100 yes 90.0 78.8 5.584 7.089 1.505 9 5 yes 1.336 2 6
1 62 GLU QG 73 no 90.0 75.8 0.286 0.377 0.091 12 1 no 0.870 0 2
1 63 GLY QA 90 no 100.0 21.5 0.288 1.343 1.055 10 2 yes 1.365 3 4
1 64 GLY QA 48 no 80.0 50.1 0.243 0.485 0.242 16 9 no 0.942 0 5
1 65 PRO QB 10 yes 95.0 91.7 2.061 2.247 0.186 27 10 no 0.942 0 2
1 65 PRO QD 6 yes 75.0 89.0 0.260 0.292 0.032 31 18 no 0.288 0 0
1 65 PRO QG 35 yes 95.0 87.6 0.364 0.415 0.051 20 8 no 0.477 0 0
1 67 GLU QB 59 yes 90.0 65.2 0.669 1.026 0.357 14 2 no 0.091 0 0
1 67 GLU QG 102 no 60.0 98.3 0.471 0.479 0.008 8 1 no 0.249 0 0
1 68 ILE QG 30 no 85.0 80.7 0.164 0.203 0.039 20 0 no 0.426 0 0
1 70 GLY QA 81 no 90.0 85.8 0.239 0.278 0.039 11 2 no 0.000 0 0
1 72 GLN QE 17 no 90.0 85.2 2.369 2.782 0.413 24 7 yes 1.291 1 8
1 73 ILE QG 117 no 100.0 99.1 0.061 0.062 0.001 5 0 no 0.612 0 1
1 74 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 78 MET QB 77 no 100.0 92.7 0.026 0.028 0.002 11 0 no 0.731 0 1
1 79 GLN QB 52 yes 95.0 98.1 1.115 1.137 0.022 15 3 no 0.449 0 0
1 79 GLN QE 11 yes 80.0 20.2 0.241 1.190 0.950 27 13 no 0.432 0 0
1 79 GLN QG 19 yes 95.0 90.3 2.783 3.083 0.300 23 7 yes 1.538 3 4
1 81 ASN QB 34 no 85.0 79.4 0.044 0.056 0.012 20 8 yes 1.058 1 1
1 81 ASN QD 28 no 95.0 90.5 0.545 0.602 0.057 21 13 yes 1.403 2 10
1 82 GLY QA 106 no 100.0 0.0 0.000 0.001 0.001 8 3 no 0.114 0 0
1 83 TRP QB 23 no 100.0 93.8 0.106 0.113 0.007 22 0 no 0.191 0 0
1 84 ASP QB 103 yes 75.0 59.5 0.775 1.303 0.527 8 2 yes 1.552 4 5
1 85 MET QB 112 yes 100.0 79.6 0.293 0.368 0.075 7 2 no 0.156 0 0
1 85 MET QG 72 no 55.0 79.8 0.103 0.129 0.026 12 0 no 0.768 0 2
1 87 MET QB 85 no 70.0 80.1 0.221 0.275 0.055 11 3 no 0.458 0 0
1 87 MET QG 39 yes 75.0 74.2 0.285 0.384 0.099 18 3 no 0.532 0 1
1 88 VAL QG 7 yes 95.0 93.4 12.971 13.889 0.918 28 8 yes 2.090 6 11
1 90 HIS QB 12 yes 100.0 89.5 0.212 0.237 0.025 26 5 no 0.193 0 0
1 91 ASP QB 38 yes 90.0 84.3 3.678 4.365 0.687 18 2 yes 1.910 4 7
1 92 GLN QB 32 no 100.0 96.4 1.087 1.128 0.041 20 5 no 0.145 0 0
1 92 GLN QE 60 yes 100.0 97.6 1.270 1.301 0.031 14 3 no 0.295 0 0
1 94 ARG QB 26 yes 100.0 99.7 4.643 4.655 0.012 21 2 no 0.139 0 0
1 94 ARG QG 50 yes 100.0 98.4 1.446 1.470 0.024 15 2 no 0.197 0 0
1 95 LYS QB 98 yes 85.0 71.7 0.611 0.852 0.241 9 1 yes 1.280 3 3
1 95 LYS QG 84 no 100.0 77.6 2.171 2.797 0.627 11 3 no 0.137 0 0
1 96 ARG QB 49 no 70.0 45.5 0.108 0.238 0.130 15 0 yes 0.649 0 12
1 96 ARG QG 66 yes 100.0 100.0 1.288 1.288 0.001 13 0 no 0.074 0 0
1 99 LYS QB 80 no 55.0 45.2 0.799 1.768 0.970 11 2 yes 2.456 11 11
1 99 LYS QG 58 no 75.0 86.9 0.692 0.796 0.104 14 2 no 0.683 0 4
1 100 ARG QG 86 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.108 0 0
1 101 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 102 GLU QG 109 no 90.0 17.6 0.000 0.002 0.001 7 0 no 0.151 0 0
1 103 GLU QG 69 no 25.0 43.1 0.031 0.073 0.041 13 3 no 0.552 0 1
1 104 VAL QG 2 yes 100.0 99.9 15.805 15.819 0.014 34 9 no 0.279 0 0
1 105 VAL QG 25 yes 100.0 92.3 10.150 10.996 0.846 22 9 no 0.309 0 0
1 106 ARG QB 114 yes 90.0 47.6 0.362 0.760 0.399 7 4 no 0.168 0 0
1 106 ARG QD 115 no 100.0 96.6 1.954 2.021 0.068 7 6 no 0.250 0 0
1 106 ARG QG 55 no 95.0 61.7 1.387 2.246 0.860 15 7 no 0.271 0 0
1 109 VAL QG 4 yes 95.0 94.8 25.162 26.532 1.370 32 10 yes 2.646 6 9
1 111 ARG QB 62 no 70.0 83.2 0.081 0.097 0.016 14 7 no 0.364 0 0
1 111 ARG QD 76 yes 90.0 83.4 0.727 0.872 0.145 12 9 yes 1.222 2 2
1 111 ARG QG 71 no 80.0 70.3 0.212 0.302 0.090 13 8 no 0.772 0 3
1 112 GLN QB 53 no 100.0 98.6 0.633 0.642 0.009 15 4 no 0.157 0 0
1 112 GLN QE 41 no 50.0 11.4 0.132 1.160 1.028 18 9 yes 1.418 10 17
1 112 GLN QG 33 no 95.0 95.8 1.215 1.268 0.053 20 8 no 0.534 0 1
1 114 LEU QD 64 no 75.0 94.0 5.536 5.891 0.355 14 8 no 0.859 0 4
1 115 GLN QB 68 yes 75.0 63.6 0.824 1.295 0.472 13 2 yes 1.805 5 5
1 115 GLN QE 116 no 80.0 94.1 1.537 1.634 0.097 6 3 no 0.859 0 3
1 116 LYS QB 95 no 55.0 35.3 0.024 0.067 0.043 9 0 no 0.458 0 0
1 119 GLN QB 122 no 60.0 57.7 0.003 0.005 0.002 4 1 no 0.154 0 0
1 119 GLN QE 110 no 85.0 69.3 0.028 0.041 0.012 7 1 no 0.506 0 1
1 120 GLN QB 125 no 90.0 99.0 0.002 0.002 0.000 2 0 no 0.179 0 0
1 120 GLN QE 128 yes 95.0 94.0 0.463 0.492 0.030 1 0 no 0.762 0 1
1 122 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 122 MET QG 127 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
stop_
save_
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