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 |
|
|
510845 |
2lch   |
17612 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lch
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.643
_Stereo_assign_list.Total_e_high_states 188.919
_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 5 GLN QB 125 no 10.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 5 GLN QG 121 no 15.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 6 GLU QG 113 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 7 TYR QB 57 no 100.0 100.0 0.566 0.566 0.000 13 0 no 0.000 0 0
1 8 ILE QG 14 no 5.0 98.5 0.001 0.001 0.000 22 0 no 0.018 0 0
1 9 LYS QB 66 no 55.0 81.1 0.076 0.094 0.018 12 2 no 0.270 0 0
1 9 LYS QG 96 no 55.0 83.9 0.017 0.021 0.003 8 2 no 0.125 0 0
1 10 LYS QD 118 no 35.0 97.8 0.081 0.083 0.002 5 3 no 0.170 0 0
1 10 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 13 ASP QB 80 no 50.0 100.0 0.373 0.373 0.000 10 1 no 0.006 0 0
1 14 GLU QB 65 no 50.0 27.2 0.002 0.008 0.006 12 2 no 0.112 0 0
1 14 GLU QG 51 no 50.0 99.2 1.081 1.090 0.009 14 3 no 0.115 0 0
1 15 LEU QB 24 no 100.0 99.8 1.981 1.985 0.003 19 3 no 0.177 0 0
1 15 LEU QD 82 no 100.0 99.9 16.309 16.331 0.023 10 5 no 0.228 0 0
1 16 LYS QB 106 no 15.0 74.0 0.033 0.044 0.011 6 2 no 0.228 0 0
1 16 LYS QG 73 no 55.0 99.1 0.196 0.198 0.002 11 2 no 0.133 0 0
1 17 GLU QG 112 no 55.0 93.0 0.034 0.037 0.003 5 0 no 0.227 0 0
1 18 LEU QB 95 no 100.0 99.3 0.586 0.591 0.004 8 2 no 0.151 0 0
1 18 LEU QD 12 no 100.0 98.8 13.290 13.457 0.168 23 6 no 0.458 0 0
1 19 ILE QG 94 no 100.0 99.9 1.490 1.492 0.002 8 2 no 0.146 0 0
1 20 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 21 ASN QB 31 no 15.0 95.3 0.004 0.004 0.000 18 8 no 0.045 0 0
1 21 ASN QD 124 no 20.0 99.7 0.315 0.316 0.001 3 1 no 0.113 0 0
1 22 VAL QG 3 no 100.0 99.6 6.892 6.921 0.029 34 10 no 0.263 0 0
1 23 ASN QB 16 no 90.0 99.7 0.823 0.826 0.003 22 7 no 0.110 0 0
1 23 ASN QD 46 no 100.0 99.7 2.061 2.067 0.006 15 7 no 0.172 0 0
1 24 ASP QB 87 no 60.0 97.5 0.303 0.311 0.008 9 1 no 0.234 0 0
1 25 ASP QB 8 no 100.0 97.0 0.455 0.469 0.014 25 8 no 0.234 0 0
1 26 ILE QG 10 no 100.0 100.0 0.004 0.004 0.000 23 3 no 0.143 0 0
1 27 LYS QB 60 no 85.0 100.0 0.147 0.147 0.000 13 4 no 0.000 0 0
1 27 LYS QG 54 no 90.0 97.0 0.313 0.323 0.010 14 4 no 0.285 0 0
1 28 GLU QG 92 no 5.0 20.3 0.000 0.002 0.001 8 0 no 0.156 0 0
1 29 VAL QG 1 no 100.0 99.6 15.624 15.689 0.065 57 9 no 0.325 0 0
1 30 GLU QB 45 no 75.0 88.0 0.313 0.356 0.043 15 5 no 0.410 0 0
1 30 GLU QG 11 no 20.0 99.0 0.065 0.066 0.001 23 6 no 0.079 0 0
1 31 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 19 11 no 0.000 0 0
1 32 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 33 PRO QB 43 no 100.0 100.0 2.071 2.072 0.001 15 3 no 0.068 0 0
1 33 PRO QD 50 no 10.0 100.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 34 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 34 GLU QG 72 no 90.0 98.7 0.757 0.767 0.010 11 2 no 0.230 0 0
1 35 ASP QB 39 no 60.0 100.0 0.319 0.319 0.000 16 6 no 0.000 0 0
1 36 MET QB 68 no 100.0 100.0 0.057 0.057 0.000 12 5 no 0.299 0 0
1 36 MET QG 35 no 100.0 99.8 2.712 2.718 0.005 17 5 no 0.168 0 0
1 37 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 37 GLU QG 116 no 65.0 99.8 0.850 0.853 0.002 5 2 no 0.115 0 0
1 38 TYR QB 67 no 25.0 82.6 0.112 0.135 0.024 12 4 no 0.281 0 0
1 40 ASN QB 37 no 50.0 97.4 0.124 0.127 0.003 16 4 no 0.115 0 0
1 40 ASN QD 89 no 95.0 45.5 0.052 0.115 0.063 9 3 no 0.580 0 2
1 41 LYS QB 70 no 100.0 100.0 0.005 0.005 0.000 11 1 no 0.184 0 0
1 42 ILE QG 53 no 100.0 99.5 0.970 0.975 0.005 14 4 no 0.184 0 0
1 43 TYR QB 9 no 100.0 100.0 1.325 1.325 0.000 24 4 no 0.055 0 0
1 44 ARG QD 108 no 5.0 100.0 0.009 0.009 0.000 6 4 no 0.000 0 0
1 44 ARG QG 62 no 100.0 100.0 0.418 0.418 0.000 13 5 no 0.055 0 0
1 45 LEU QB 18 no 95.0 96.4 0.054 0.056 0.002 21 6 no 0.113 0 0
1 45 LEU QD 13 no 100.0 100.0 11.656 11.658 0.002 23 9 no 0.104 0 0
1 46 VAL QG 30 no 100.0 99.9 12.987 12.995 0.008 18 4 no 0.178 0 0
1 47 HIS QB 23 no 10.0 79.9 0.010 0.012 0.002 19 0 no 0.163 0 0
1 49 MET QB 20 no 5.0 51.7 0.003 0.006 0.003 20 6 no 0.237 0 0
1 49 MET QG 38 no 100.0 100.0 0.013 0.013 0.000 16 6 no 0.178 0 0
1 50 LYS QB 34 no 100.0 100.0 0.012 0.012 0.000 17 4 no 0.187 0 0
1 50 LYS QG 97 no 100.0 99.9 1.823 1.825 0.002 8 3 no 0.101 0 0
1 51 GLU QB 114 no 95.0 100.0 0.048 0.048 0.000 5 1 no 0.000 0 0
1 51 GLU QG 93 no 100.0 95.7 0.227 0.237 0.010 8 1 no 0.163 0 0
1 52 ILE QG 49 no 100.0 74.4 0.001 0.001 0.000 14 0 no 0.094 0 0
1 54 GLU QB 42 no 100.0 97.1 0.517 0.533 0.016 15 2 no 0.425 0 0
1 54 GLU QG 59 no 100.0 100.0 0.006 0.006 0.000 13 2 no 0.086 0 0
1 56 MET QG 56 no 15.0 100.0 0.003 0.003 0.000 13 0 no 0.000 0 0
1 57 GLY QA 100 no 100.0 99.7 0.069 0.069 0.000 7 0 no 0.053 0 0
1 58 PHE QB 6 no 60.0 3.6 0.002 0.044 0.043 29 4 no 0.233 0 0
1 59 SER QB 129 no 90.0 99.6 0.502 0.504 0.002 1 0 no 0.129 0 0
1 60 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 VAL QG 5 no 100.0 99.8 12.006 12.029 0.022 29 4 no 0.228 0 0
1 63 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 64 VAL QG 32 no 100.0 99.8 10.564 10.583 0.018 17 3 no 0.250 0 0
1 65 LEU QB 29 no 60.0 100.0 0.013 0.013 0.000 18 3 no 0.000 0 0
1 65 LEU QD 107 no 100.0 81.0 0.328 0.405 0.077 6 3 no 0.322 0 0
1 66 HIS QB 22 no 100.0 100.0 0.012 0.012 0.000 19 0 no 0.166 0 0
1 68 ILE QG 128 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 69 MET QB 15 no 100.0 99.8 0.551 0.552 0.001 22 1 no 0.089 0 0
1 69 MET QG 71 no 100.0 97.7 2.875 2.942 0.068 11 2 no 0.395 0 0
1 70 ASN QD 122 no 15.0 95.2 0.006 0.006 0.000 3 0 no 0.075 0 0
1 71 LEU QB 7 no 100.0 99.9 0.307 0.307 0.000 27 7 no 0.046 0 0
1 71 LEU QD 44 no 100.0 99.5 5.223 5.251 0.029 15 5 no 0.226 0 0
1 72 VAL QG 2 no 100.0 99.6 10.228 10.273 0.046 44 6 no 0.259 0 0
1 73 ASP QB 21 no 70.0 96.7 0.133 0.137 0.004 19 0 no 0.287 0 0
1 74 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 75 MET QB 110 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 75 MET QG 85 no 100.0 99.8 2.302 2.306 0.004 9 0 no 0.112 0 0
1 76 LEU QB 78 no 100.0 94.7 2.018 2.132 0.114 10 1 no 0.175 0 0
1 77 ASN QB 28 no 85.0 93.8 2.726 2.906 0.180 19 12 yes 1.021 1 1
1 77 ASN QD 83 no 5.0 95.1 0.044 0.046 0.002 10 7 no 0.160 0 0
1 79 GLU QB 52 no 80.0 96.6 1.346 1.394 0.048 14 4 no 0.271 0 0
1 79 GLU QG 105 no 25.0 97.5 0.179 0.184 0.005 6 2 no 0.168 0 0
1 80 ILE QG 19 no 15.0 74.9 0.214 0.286 0.072 20 2 no 0.319 0 0
1 81 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 ILE QG 48 no 95.0 99.4 0.506 0.509 0.003 14 0 no 0.150 0 0
1 86 LEU QB 33 no 35.0 99.9 0.151 0.151 0.000 17 4 no 0.051 0 0
1 86 LEU QD 61 no 100.0 94.7 0.379 0.400 0.021 13 5 no 0.257 0 0
1 88 ASP QB 64 no 50.0 94.9 0.380 0.401 0.020 12 1 no 0.241 0 0
1 89 LYS QB 84 no 25.0 91.5 0.096 0.105 0.009 9 0 no 0.154 0 0
1 90 VAL QG 4 no 100.0 99.8 13.487 13.508 0.021 31 3 no 0.195 0 0
1 91 LYS QB 101 no 75.0 99.5 1.121 1.126 0.005 7 1 no 0.188 0 0
1 92 LYS QB 102 no 100.0 90.7 0.153 0.168 0.016 7 4 no 0.125 0 0
1 92 LYS QG 55 no 100.0 99.4 4.866 4.897 0.031 14 5 no 0.223 0 0
1 93 LYS QB 41 no 90.0 97.6 0.217 0.222 0.005 15 2 no 0.144 0 0
1 94 LEU QB 58 no 75.0 93.7 0.299 0.319 0.020 13 2 no 0.312 0 0
1 95 ASP QB 36 no 100.0 98.9 3.344 3.382 0.038 17 9 no 0.219 0 0
1 96 MET QB 27 no 40.0 74.0 0.074 0.100 0.026 19 12 no 0.219 0 0
1 96 MET QG 40 no 40.0 53.0 0.012 0.022 0.010 16 9 no 0.218 0 0
1 97 VAL QG 25 no 100.0 99.6 9.109 9.144 0.034 19 6 no 0.312 0 0
1 99 ARG QB 81 no 35.0 93.7 0.026 0.027 0.002 10 5 no 0.172 0 0
1 99 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 99 ARG QG 98 no 40.0 99.1 0.261 0.264 0.002 8 5 no 0.162 0 0
1 100 GLU QB 86 no 15.0 80.6 0.016 0.020 0.004 9 1 no 0.236 0 0
1 101 LEU QB 47 no 70.0 100.0 0.127 0.127 0.000 14 0 no 0.014 0 0
1 102 ASP QB 77 no 15.0 99.0 0.164 0.166 0.002 10 1 no 0.172 0 0
1 104 LYS QB 17 no 25.0 98.5 0.019 0.019 0.000 21 6 no 0.070 0 0
1 104 LYS QD 91 no 80.0 84.1 0.238 0.283 0.045 9 7 no 0.412 0 0
1 104 LYS QE 90 no 20.0 74.2 0.004 0.005 0.001 9 7 no 0.132 0 0
1 104 LYS QG 63 no 5.0 72.7 0.003 0.004 0.001 13 8 no 0.116 0 0
1 107 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 110 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 112 PRO QD 74 no 100.0 100.0 0.000 0.000 0.000 11 3 no 0.038 0 0
1 112 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 113 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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