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 |
|
|
585421 |
2mwn   |
25343 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.822
_Stereo_assign_list.Total_e_high_states 679.331
_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 1 ASP QB 162 no 80.0 100.0 0.594 0.594 0.000 1 0 no 0.027 0 0
1 2 ILE QG 123 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.188 0 0
1 3 ASP QB 86 no 70.0 93.8 0.286 0.305 0.019 5 0 no 0.298 0 0
1 4 GLN QB 40 no 100.0 98.7 1.656 1.678 0.022 7 1 no 0.180 0 0
1 4 GLN QE 125 no 100.0 100.0 0.790 0.790 0.000 4 2 no 0.006 0 0
1 4 GLN QG 87 no 90.0 99.8 0.335 0.335 0.001 5 2 no 0.063 0 0
1 5 MET QB 42 no 40.0 95.1 0.375 0.394 0.019 7 2 no 0.163 0 0
1 5 MET QG 85 no 30.0 94.3 0.379 0.402 0.023 5 0 no 0.237 0 0
1 6 PHE QB 19 no 100.0 96.6 1.619 1.676 0.056 10 4 no 0.228 0 0
1 6 PHE QD 15 no 100.0 99.9 26.518 26.552 0.034 12 6 no 0.232 0 0
1 6 PHE QE 41 no 100.0 99.5 9.046 9.090 0.044 7 2 no 0.185 0 0
1 7 SER QB 63 no 100.0 100.0 0.681 0.681 0.000 6 2 no 0.003 0 0
1 9 LEU QB 23 no 100.0 99.9 2.207 2.210 0.003 9 5 no 0.096 0 0
1 9 LEU QD 3 no 100.0 99.1 6.862 6.921 0.059 22 4 no 0.204 0 0
1 10 LEU QB 39 no 100.0 94.4 1.118 1.184 0.066 7 0 no 0.417 0 0
1 10 LEU QD 122 no 100.0 99.7 11.672 11.707 0.035 4 0 no 0.273 0 0
1 11 GLY QA 124 no 65.0 59.1 0.001 0.001 0.001 4 2 no 0.053 0 0
1 12 GLU QB 62 no 100.0 87.6 0.327 0.373 0.046 6 0 no 0.283 0 0
1 12 GLU QG 61 no 100.0 0.0 0.000 0.046 0.046 6 0 no 0.272 0 0
1 13 MET QB 121 no 100.0 100.0 0.013 0.013 0.000 4 0 no 0.134 0 0
1 13 MET QG 60 no 100.0 98.1 1.094 1.115 0.021 6 0 no 0.199 0 0
1 14 ASP QB 29 no 100.0 29.7 0.001 0.005 0.003 8 4 no 0.132 0 0
1 15 LEU QB 43 no 100.0 99.0 3.144 3.174 0.031 7 4 no 0.232 0 0
1 15 LEU QD 12 no 100.0 100.0 7.442 7.444 0.002 15 10 no 0.068 0 0
1 16 LEU QD 38 no 100.0 97.7 2.292 2.347 0.055 7 0 no 0.340 0 0
1 18 GLN QB 28 no 10.0 24.1 0.053 0.220 0.167 8 4 no 0.542 0 2
1 18 GLN QE 17 no 55.0 47.2 0.065 0.137 0.072 11 7 no 0.316 0 0
1 18 GLN QG 27 no 100.0 96.4 3.823 3.964 0.141 8 3 no 0.415 0 0
1 19 SER QB 64 no 100.0 98.1 3.963 4.038 0.075 6 3 no 0.415 0 0
1 20 LEU QB 21 no 65.0 70.1 0.071 0.101 0.030 9 4 no 0.542 0 1
1 20 LEU QD 22 no 85.0 99.6 1.702 1.710 0.008 9 5 no 0.255 0 0
1 21 GLY QA 154 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 22 VAL QG 84 no 5.0 84.9 0.001 0.001 0.000 5 0 no 0.036 0 0
1 23 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
2 3 VAL QG 26 no 100.0 99.7 6.121 6.138 0.017 8 0 no 0.143 0 0
2 4 SER QB 59 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.125 0 0
2 5 PHE QB 142 no 100.0 0.0 0.000 0.025 0.025 3 0 no 0.165 0 0
2 5 PHE QD 83 yes 100.0 100.0 37.813 37.817 0.004 5 0 no 0.076 0 0
2 6 PHE QB 141 no 100.0 89.0 0.497 0.559 0.061 3 0 no 0.270 0 0
2 6 PHE QD 82 no 100.0 99.9 20.074 20.084 0.010 5 0 no 0.124 0 0
2 6 PHE QE 153 no 100.0 99.9 15.700 15.717 0.017 2 0 no 0.138 0 0
2 7 LEU QB 119 no 100.0 48.0 0.052 0.109 0.057 4 0 no 0.327 0 0
2 7 LEU QD 16 no 100.0 95.7 5.107 5.335 0.228 11 0 no 0.399 0 0
2 8 VAL QG 1 no 100.0 98.8 38.417 38.868 0.452 27 0 no 0.358 0 0
2 9 LYS QB 37 no 100.0 93.0 1.489 1.601 0.112 7 0 no 0.267 0 0
2 9 LYS QG 81 no 10.0 26.4 0.004 0.014 0.010 5 0 no 0.264 0 0
2 10 GLU QB 58 no 100.0 89.8 1.300 1.447 0.148 6 0 no 0.355 0 0
2 10 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 LYS QB 117 no 100.0 56.0 0.046 0.083 0.036 4 0 no 0.179 0 0
2 11 LYS QD 116 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.146 0 0
2 11 LYS QE 152 no 100.0 99.8 1.007 1.009 0.002 2 0 no 0.153 0 0
2 11 LYS QG 115 no 100.0 99.5 1.239 1.246 0.006 4 0 no 0.080 0 0
2 12 MET QB 57 no 100.0 97.3 2.244 2.307 0.063 6 0 no 0.276 0 0
2 12 MET QG 140 no 100.0 91.9 0.150 0.163 0.013 3 0 no 0.238 0 0
2 13 LYS QB 114 no 100.0 98.8 0.854 0.865 0.010 4 0 no 0.109 0 0
2 13 LYS QD 139 no 100.0 89.3 0.372 0.416 0.044 3 0 no 0.255 0 0
2 13 LYS QE 151 no 100.0 0.0 0.000 0.087 0.087 2 0 no 0.455 0 0
2 13 LYS QG 113 no 100.0 95.1 1.476 1.552 0.076 4 0 no 0.305 0 0
2 14 GLY QA 150 no 100.0 96.1 0.280 0.292 0.011 2 0 no 0.128 0 0
2 15 LYS QB 112 no 100.0 100.0 1.914 1.914 0.000 4 0 no 0.022 0 0
2 15 LYS QD 161 no 90.0 85.8 0.273 0.318 0.045 1 0 no 0.505 0 1
2 15 LYS QE 160 no 70.0 99.4 0.649 0.653 0.004 1 0 no 0.121 0 0
2 15 LYS QG 80 no 100.0 96.2 2.923 3.037 0.114 5 0 no 0.333 0 0
2 16 ASN QB 149 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.272 0 0
2 17 LYS QB 111 no 100.0 99.4 0.519 0.523 0.003 4 0 no 0.154 0 0
2 17 LYS QD 159 no 65.0 91.4 0.139 0.152 0.013 1 0 no 0.207 0 0
2 17 LYS QE 158 no 100.0 97.4 0.544 0.559 0.014 1 0 no 0.257 0 0
2 17 LYS QG 110 no 95.0 83.7 0.497 0.594 0.097 4 0 no 0.459 0 0
2 18 LEU QB 56 no 100.0 99.5 1.123 1.129 0.006 6 0 no 0.208 0 0
2 18 LEU QD 13 no 100.0 98.7 11.370 11.519 0.149 13 0 no 0.382 0 0
2 19 VAL QG 14 no 100.0 99.3 24.745 24.922 0.177 12 0 no 0.265 0 0
2 20 PRO QB 157 no 100.0 100.0 0.058 0.058 0.000 1 0 no 0.000 0 0
2 21 ARG QB 55 no 100.0 85.3 0.290 0.340 0.050 6 0 no 0.334 0 0
2 21 ARG QG 109 no 100.0 97.4 1.132 1.162 0.030 4 0 no 0.199 0 0
2 22 LEU QD 11 no 100.0 99.4 22.064 22.203 0.138 15 0 no 0.267 0 0
2 23 LEU QB 54 no 100.0 58.7 0.066 0.113 0.047 6 0 no 0.247 0 0
2 23 LEU QD 7 no 100.0 98.8 24.653 24.961 0.308 17 0 no 0.289 0 0
2 25 ILE QG 108 no 100.0 97.9 4.771 4.872 0.101 4 0 no 0.269 0 0
2 27 LYS QB 107 no 95.0 0.0 0.000 0.046 0.046 4 0 no 0.282 0 0
2 28 GLU QB 106 no 100.0 98.3 0.179 0.182 0.003 4 0 no 0.060 0 0
2 28 GLU QG 138 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
2 29 CYS QB 18 no 100.0 98.6 3.252 3.298 0.047 10 0 no 0.189 0 0
2 30 VAL QG 6 no 100.0 99.0 29.110 29.419 0.309 18 0 no 0.338 0 0
2 31 MET QB 53 no 100.0 98.1 4.477 4.566 0.089 6 0 no 0.281 0 0
2 31 MET QG 52 no 100.0 0.0 0.000 0.063 0.063 6 0 no 0.281 0 0
2 32 ARG QB 51 no 100.0 96.1 0.937 0.974 0.038 6 0 no 0.182 0 0
2 32 ARG QG 137 no 95.0 96.9 1.289 1.330 0.041 3 0 no 0.310 0 0
2 33 VAL QG 2 no 100.0 98.6 19.207 19.479 0.271 22 0 no 0.265 0 0
2 34 ASP QB 136 no 95.0 100.0 0.499 0.499 0.000 3 0 no 0.059 0 0
2 35 GLU QB 50 no 100.0 99.8 4.221 4.230 0.008 6 0 no 0.107 0 0
2 35 GLU QG 105 no 100.0 97.1 4.158 4.281 0.122 4 0 no 0.268 0 0
2 36 LYS QB 79 no 100.0 94.1 0.413 0.439 0.026 5 0 no 0.181 0 0
2 36 LYS QD 135 no 100.0 99.8 0.643 0.644 0.001 3 0 no 0.044 0 0
2 36 LYS QG 134 no 35.0 0.3 0.000 0.009 0.009 3 0 no 0.108 0 0
2 38 LYS QB 104 no 100.0 82.4 0.411 0.499 0.088 4 0 no 0.346 0 0
2 39 GLU QB 103 no 100.0 0.0 0.000 0.094 0.094 4 0 no 0.466 0 0
2 39 GLU QG 102 no 100.0 97.4 0.764 0.784 0.020 4 0 no 0.240 0 0
2 40 VAL QG 9 no 100.0 98.7 11.121 11.267 0.146 16 0 no 0.257 0 0
2 42 GLN QB 36 no 100.0 48.8 0.265 0.543 0.278 7 0 no 0.352 0 0
2 42 GLN QG 78 no 100.0 97.5 1.412 1.449 0.036 5 0 no 0.251 0 0
2 43 GLU QB 77 no 100.0 96.6 3.864 4.002 0.138 5 0 no 0.299 0 0
2 43 GLU QG 25 no 100.0 93.9 1.251 1.332 0.081 8 0 no 0.197 0 0
2 44 TRP QB 49 no 100.0 87.0 0.743 0.853 0.111 6 0 no 0.298 0 0
2 45 SER QB 24 no 100.0 82.7 0.615 0.744 0.129 8 0 no 0.281 0 0
2 46 LEU QB 20 no 100.0 95.4 1.454 1.524 0.070 9 0 no 0.237 0 0
2 46 LEU QD 4 no 100.0 97.7 16.970 17.365 0.396 21 0 no 0.331 0 0
2 48 ASN QB 35 no 100.0 98.9 2.798 2.828 0.030 7 0 no 0.160 0 0
2 49 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
2 50 LYS QB 34 no 100.0 92.2 0.983 1.066 0.083 7 0 no 0.268 0 0
2 51 ARG QB 100 no 100.0 93.7 0.478 0.510 0.032 4 0 no 0.193 0 0
2 51 ARG QD 156 no 100.0 89.6 0.336 0.375 0.039 1 0 no 0.239 0 0
2 51 ARG QG 76 no 100.0 98.0 1.741 1.776 0.036 5 0 no 0.185 0 0
2 52 TRP QB 33 no 100.0 95.7 4.062 4.245 0.183 7 0 no 0.353 0 0
2 55 SER QB 133 no 45.0 54.6 0.024 0.044 0.020 3 0 no 0.268 0 0
2 56 PRO QB 148 no 100.0 93.6 0.760 0.812 0.052 2 0 no 0.252 0 0
2 56 PRO QD 99 no 100.0 99.5 1.693 1.702 0.009 4 0 no 0.109 0 0
2 57 LYS QB 75 no 100.0 87.9 0.564 0.642 0.077 5 0 no 0.311 0 0
2 57 LYS QG 132 no 100.0 97.8 0.745 0.762 0.016 3 0 no 0.132 0 0
2 58 SER QB 32 no 100.0 92.8 0.494 0.533 0.038 7 0 no 0.187 0 0
2 59 PHE QD 74 no 100.0 99.8 38.380 38.455 0.075 5 0 no 0.290 0 0
2 61 LEU QB 31 no 100.0 93.7 2.745 2.930 0.185 7 0 no 0.384 0 0
2 61 LEU QD 5 no 100.0 98.8 33.249 33.661 0.413 19 0 no 0.355 0 0
2 62 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.060 0 0
2 63 PHE QB 130 no 45.0 43.7 0.008 0.018 0.010 3 0 no 0.146 0 0
2 64 GLY QA 147 no 100.0 79.2 0.150 0.190 0.039 2 0 no 0.210 0 0
2 65 ASP QB 48 no 100.0 96.8 1.414 1.460 0.046 6 0 no 0.239 0 0
2 66 TYR QB 98 no 100.0 100.0 0.201 0.201 0.000 4 0 no 0.000 0 0
2 66 TYR QD 129 yes 100.0 96.7 2.250 2.327 0.077 3 0 no 0.217 0 0
2 67 GLN QB 97 no 100.0 92.7 0.191 0.206 0.015 4 0 no 0.129 0 0
2 67 GLN QG 73 no 100.0 97.9 3.952 4.036 0.084 5 0 no 0.291 0 0
2 68 ASP QB 96 no 100.0 73.3 0.099 0.135 0.036 4 0 no 0.176 0 0
2 69 GLY QA 128 no 100.0 47.4 0.077 0.164 0.086 3 0 no 0.304 0 0
2 70 TYR QB 72 no 100.0 96.3 1.777 1.845 0.068 5 0 no 0.280 0 0
2 70 TYR QD 71 no 100.0 99.8 36.705 36.768 0.063 5 0 no 0.191 0 0
2 70 TYR QE 146 no 100.0 99.4 16.790 16.892 0.102 2 0 no 0.343 0 0
2 71 TYR QB 70 no 100.0 99.0 0.969 0.979 0.009 5 0 no 0.119 0 0
2 71 TYR QD 145 no 100.0 99.8 9.156 9.176 0.020 2 0 no 0.185 0 0
2 72 SER QB 69 no 100.0 98.1 2.249 2.293 0.044 5 0 no 0.309 0 0
2 73 VAL QG 10 no 100.0 97.6 6.697 6.859 0.162 15 0 no 0.286 0 0
2 74 GLN QB 47 no 100.0 90.1 0.643 0.713 0.071 6 0 no 0.225 0 0
2 74 GLN QG 95 no 100.0 83.1 0.261 0.315 0.053 4 0 no 0.287 0 0
2 77 GLU QB 68 no 100.0 95.5 1.418 1.485 0.067 5 0 no 0.233 0 0
2 77 GLU QG 127 no 100.0 90.9 0.088 0.097 0.009 3 0 no 0.217 0 0
2 78 GLY QA 94 no 100.0 44.8 0.001 0.002 0.001 4 0 no 0.041 0 0
2 79 GLU QB 93 no 100.0 87.4 0.517 0.592 0.075 4 0 no 0.272 0 0
2 79 GLU QG 92 no 100.0 41.6 0.015 0.037 0.021 4 0 no 0.153 0 0
2 80 GLN QB 91 no 100.0 97.6 0.525 0.538 0.013 4 0 no 0.145 0 0
2 80 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
2 83 GLN QB 67 no 100.0 93.5 2.219 2.373 0.153 5 0 no 0.286 0 0
2 83 GLN QG 89 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.148 0 0
2 84 LEU QB 46 no 100.0 98.7 4.707 4.769 0.062 6 0 no 0.191 0 0
2 84 LEU QD 8 no 100.0 99.1 21.847 22.037 0.190 16 0 no 0.248 0 0
2 87 GLY QA 45 no 100.0 95.6 1.727 1.806 0.080 6 0 no 0.192 0 0
2 88 TYR QB 66 no 100.0 99.7 3.047 3.057 0.010 5 0 no 0.115 0 0
2 88 TYR QD 126 yes 100.0 98.8 3.928 3.977 0.048 3 0 no 0.233 0 0
2 88 TYR QE 155 yes 100.0 100.0 14.031 14.031 0.000 1 0 no 0.000 0 0
2 89 ILE QG 44 no 100.0 99.8 1.022 1.024 0.002 6 0 no 0.063 0 0
2 90 ASP QB 65 no 100.0 99.0 1.351 1.365 0.014 5 0 no 0.075 0 0
2 91 ILE QG 88 no 100.0 98.6 4.647 4.712 0.065 4 0 no 0.177 0 0
2 92 ILE QG 30 no 100.0 99.2 7.928 7.995 0.067 7 0 no 0.228 0 0
2 93 LEU QB 144 no 95.0 90.0 0.493 0.547 0.055 2 0 no 0.794 0 2
2 93 LEU QD 143 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.306 0 0
stop_
save_
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