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 |
|
|
477816 |
2l25   |
17124 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l25
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 166
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 24.1
_Stereo_assign_list.Deassign_count 45
_Stereo_assign_list.Deassign_percentage 27.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 154.382
_Stereo_assign_list.Total_e_high_states 379.962
_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 MET QB 166 no 20.0 17.9 0.001 0.003 0.002 1 0 no 0.197 0 0
1 2 MET QG 155 no 80.0 4.8 0.001 0.023 0.022 2 0 no 0.680 0 1
1 3 SER QB 165 no 95.0 98.9 0.045 0.045 0.000 1 0 no 0.921 0 1
1 4 GLN QE 69 no 65.0 98.0 0.710 0.724 0.014 8 0 no 0.410 0 0
1 6 LEU QB 49 no 80.0 45.0 0.879 1.953 1.074 10 5 yes 1.634 8 8
1 6 LEU QD 5 no 60.0 14.7 0.905 6.173 5.268 24 9 yes 2.291 41 73
1 7 ILE QG 37 no 65.0 59.4 2.183 3.674 1.491 11 1 yes 1.755 22 38
1 8 ARG QB 139 no 60.0 40.9 0.085 0.209 0.123 3 0 no 0.931 0 3
1 8 ARG QG 164 no 75.0 82.8 0.045 0.054 0.009 1 0 no 0.683 0 2
1 11 PHE QB 105 no 10.0 1.6 0.001 0.065 0.064 6 2 no 0.000 0 0
1 12 GLU QB 114 no 50.0 16.9 0.075 0.445 0.370 5 0 yes 1.251 5 5
1 12 GLU QG 68 no 55.0 71.1 0.188 0.265 0.077 8 0 no 0.987 0 7
1 13 LYS QB 116 no 65.0 9.0 0.022 0.248 0.225 5 1 no 0.850 0 9
1 13 LYS QD 144 no 50.0 60.6 0.152 0.251 0.099 3 1 no 0.611 0 4
1 13 LYS QG 81 no 85.0 59.8 0.050 0.083 0.033 7 0 no 0.574 0 4
1 14 ARG QD 106 no 30.0 29.7 0.081 0.274 0.193 6 3 yes 1.667 1 1
1 14 ARG QG 87 no 25.0 44.1 0.035 0.078 0.044 7 3 no 0.379 0 0
1 15 LEU QB 33 no 95.0 80.2 2.718 3.390 0.672 12 3 no 0.066 0 0
1 15 LEU QD 7 no 55.0 33.4 6.785 20.329 13.543 22 6 yes 2.771 91 147
1 16 SER QB 94 yes 80.0 83.7 0.276 0.330 0.054 6 0 no 0.669 0 2
1 17 ASP QB 93 no 45.0 98.7 0.156 0.158 0.002 6 0 no 0.076 0 0
1 18 TRP QB 15 yes 100.0 54.7 2.501 4.569 2.069 19 6 no 0.058 0 0
1 20 LYS QB 128 no 95.0 98.7 0.136 0.138 0.002 4 0 no 0.078 0 0
1 20 LYS QG 45 no 30.0 36.4 0.013 0.037 0.024 10 0 no 0.626 0 1
1 22 ARG QB 38 no 90.0 86.4 0.918 1.062 0.144 11 2 no 0.932 0 2
1 22 ARG QD 24 no 95.0 85.6 1.962 2.292 0.330 15 4 no 0.435 0 0
1 24 PRO QB 113 yes 100.0 97.1 0.467 0.481 0.014 5 0 no 0.109 0 0
1 24 PRO QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QG 163 no 15.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 26 LEU QB 64 no 80.0 64.0 0.734 1.145 0.412 9 4 no 0.106 0 0
1 26 LEU QD 13 no 50.0 17.7 1.754 9.897 8.143 20 9 yes 2.548 46 85
1 27 PRO QB 153 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.069 0 0
1 27 PRO QD 88 yes 100.0 96.1 2.285 2.378 0.093 7 6 no 0.076 0 0
1 27 PRO QG 135 no 100.0 99.9 0.947 0.949 0.001 4 2 no 0.073 0 0
1 28 VAL QG 16 yes 85.0 87.3 2.539 2.908 0.368 18 1 yes 1.623 2 7
1 30 TRP QB 31 yes 100.0 96.1 0.138 0.144 0.006 12 0 no 0.100 0 0
1 31 GLN QE 36 no 95.0 99.0 1.834 1.851 0.018 11 0 no 0.445 0 0
1 32 ASN QB 121 no 90.0 67.7 0.027 0.039 0.013 5 3 no 0.284 0 0
1 32 ASN QD 76 yes 100.0 93.4 0.268 0.287 0.019 8 3 no 0.284 0 0
1 34 LYS QG 80 no 55.0 35.2 0.055 0.156 0.101 7 0 no 0.711 0 4
1 35 PHE QB 67 no 70.0 50.7 0.037 0.073 0.036 8 0 no 0.384 0 0
1 37 PRO QD 162 yes 100.0 99.8 0.505 0.506 0.001 1 0 no 0.079 0 0
1 38 PRO QB 152 no 100.0 99.6 2.024 2.032 0.007 2 0 no 0.100 0 0
1 38 PRO QG 100 no 100.0 93.0 3.021 3.249 0.228 6 1 no 0.089 0 0
1 41 GLY QA 120 yes 100.0 98.8 0.618 0.626 0.008 5 3 no 0.094 0 0
1 42 VAL QG 22 yes 100.0 92.6 4.989 5.388 0.399 16 8 no 0.076 0 0
1 43 TYR QB 107 no 40.0 71.2 0.003 0.005 0.001 6 4 no 0.076 0 0
1 44 LEU QB 28 no 100.0 37.7 1.384 3.673 2.289 13 6 no 0.078 0 0
1 44 LEU QD 17 no 55.0 20.3 1.562 7.703 6.141 18 5 yes 2.788 38 69
1 45 ARG QB 25 yes 95.0 65.7 4.339 6.600 2.261 15 5 no 0.710 0 1
1 45 ARG QG 53 no 85.0 75.0 0.070 0.094 0.023 9 0 no 0.631 0 4
1 47 TYR QB 35 yes 95.0 80.9 0.224 0.277 0.053 12 4 no 0.107 0 0
1 48 VAL QG 11 yes 75.0 73.9 1.591 2.154 0.563 20 3 yes 1.784 2 7
1 49 MET QB 104 yes 100.0 97.6 0.281 0.287 0.007 6 2 no 0.342 0 0
1 49 MET QG 75 no 60.0 2.0 0.012 0.584 0.572 8 3 no 0.206 0 0
1 50 PRO QB 161 no 10.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 50 PRO QD 74 no 70.0 40.8 0.503 1.233 0.730 8 3 yes 1.378 8 28
1 50 PRO QG 160 no 20.0 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 54 ILE QG 112 no 75.0 76.9 0.248 0.323 0.075 5 0 no 0.798 0 2
1 55 SER QB 79 no 70.0 59.9 0.031 0.051 0.020 7 0 no 0.358 0 0
1 56 ARG QB 99 no 70.0 39.7 0.054 0.136 0.082 6 1 no 0.575 0 1
1 56 ARG QG 131 no 40.0 5.6 0.019 0.333 0.314 4 1 yes 1.037 1 8
1 57 ASP QB 127 no 60.0 29.0 0.116 0.399 0.283 4 0 yes 1.025 1 8
1 60 GLY QA 134 no 55.0 4.2 0.018 0.421 0.403 4 2 no 0.244 0 0
1 61 ASP QB 85 yes 85.0 49.8 0.429 0.862 0.433 7 2 yes 1.326 4 6
1 62 HIS QB 115 no 75.0 49.7 2.003 4.033 2.030 5 1 yes 2.862 13 14
1 63 ARG QB 143 no 60.0 21.2 0.452 2.130 1.678 3 1 yes 1.463 7 14
1 63 ARG QG 151 yes 75.0 70.1 0.269 0.383 0.114 2 0 no 0.811 0 4
1 64 GLN QB 78 no 30.0 55.6 0.189 0.340 0.151 7 0 yes 1.181 5 6
1 64 GLN QE 150 no 85.0 99.9 0.419 0.419 0.001 2 0 no 0.078 0 0
1 65 TYR QB 34 no 80.0 77.6 0.398 0.514 0.115 12 4 no 0.908 0 1
1 66 ARG QB 55 yes 75.0 47.5 0.253 0.532 0.279 9 1 yes 1.391 2 4
1 66 ARG QG 73 no 65.0 45.9 0.655 1.427 0.772 8 2 yes 1.704 5 15
1 67 GLY QA 57 no 100.0 54.7 0.251 0.459 0.208 9 2 no 0.103 0 0
1 68 VAL QG 18 yes 75.0 44.9 5.318 11.851 6.533 18 11 yes 2.790 29 49
1 69 PHE QB 98 yes 90.0 81.0 0.224 0.276 0.052 6 1 no 0.089 0 0
1 70 GLN QB 29 no 70.0 61.3 0.476 0.776 0.300 13 8 yes 1.261 3 7
1 70 GLN QE 43 no 55.0 17.5 0.545 3.107 2.562 11 7 no 0.883 0 10
1 70 GLN QG 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 VAL QG 8 no 50.0 2.2 0.218 9.882 9.664 21 5 yes 2.765 63 99
1 72 ASN QB 21 yes 95.0 51.6 3.641 7.051 3.410 17 7 no 0.085 0 0
1 72 ASN QD 84 yes 75.0 95.7 0.675 0.705 0.030 7 2 no 0.475 0 0
1 73 VAL QG 54 no 40.0 38.2 1.507 3.943 2.436 9 1 yes 2.432 16 19
1 74 VAL QG 3 no 70.0 57.8 15.388 26.618 11.229 27 6 yes 2.455 148 190
1 75 MET QB 51 yes 75.0 41.9 2.451 5.843 3.392 10 6 yes 3.570 11 19
1 76 PRO QB 149 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.217 0 0
1 76 PRO QD 63 no 100.0 98.5 1.379 1.400 0.021 9 4 no 0.105 0 0
1 77 ILE QG 23 yes 100.0 97.3 0.405 0.416 0.011 15 2 no 0.300 0 0
1 78 GLY QA 148 no 100.0 96.0 0.097 0.102 0.004 2 0 no 0.436 0 0
1 79 ASP QB 126 no 25.0 86.4 0.027 0.032 0.004 4 0 no 0.135 0 0
1 81 SER QB 97 no 80.0 80.4 0.368 0.458 0.090 6 1 no 0.672 0 3
1 82 ARG QB 133 no 60.0 14.3 0.012 0.084 0.072 4 2 no 0.205 0 0
1 82 ARG QD 103 no 45.0 23.9 0.254 1.063 0.809 6 2 yes 1.474 5 15
1 82 ARG QG 158 no 10.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 83 SER QB 102 no 60.0 52.7 0.168 0.318 0.150 6 2 no 0.813 0 5
1 85 GLU QB 111 no 100.0 93.3 0.053 0.057 0.004 5 0 no 0.085 0 0
1 85 GLU QG 46 yes 80.0 48.8 0.218 0.447 0.229 10 1 no 0.625 0 1
1 86 GLN QB 96 yes 95.0 98.4 0.417 0.424 0.007 6 1 no 0.285 0 0
1 86 GLN QE 123 no 95.0 96.5 1.165 1.207 0.042 5 4 no 0.337 0 0
1 86 GLN QG 60 no 50.0 6.9 0.004 0.052 0.048 9 3 no 0.337 0 0
1 87 VAL QG 12 no 100.0 97.6 19.366 19.833 0.467 20 7 yes 1.607 3 7
1 90 GLU QB 26 yes 100.0 99.9 4.399 4.403 0.004 13 1 no 0.085 0 0
1 90 GLU QG 20 yes 95.0 97.4 0.400 0.411 0.011 17 3 no 0.095 0 0
1 91 LEU QB 40 no 100.0 99.8 0.501 0.503 0.001 11 3 no 0.089 0 0
1 91 LEU QD 6 no 60.0 31.9 2.931 9.195 6.265 23 8 yes 2.283 37 56
1 94 LEU QB 39 yes 100.0 99.4 0.124 0.125 0.001 11 3 no 0.084 0 0
1 94 LEU QD 1 no 40.0 10.5 0.917 8.715 7.798 34 15 yes 3.767 46 82
1 95 PHE QB 119 no 80.0 2.2 0.053 2.438 2.385 5 3 no 0.037 0 0
1 96 PRO QB 157 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.062 0 0
1 96 PRO QD 95 no 50.0 85.3 1.359 1.594 0.235 6 1 no 0.452 0 0
1 96 PRO QG 156 no 25.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 97 VAL QG 10 yes 100.0 99.0 37.641 38.017 0.377 21 11 no 0.120 0 0
1 98 ASN QB 50 no 85.0 13.3 0.171 1.286 1.115 10 6 yes 1.462 10 19
1 98 ASN QD 65 no 100.0 93.2 0.272 0.292 0.020 9 8 no 0.100 0 0
1 99 LEU QB 52 no 95.0 96.1 0.696 0.724 0.028 9 0 no 0.684 0 1
1 99 LEU QD 83 no 65.0 80.6 0.978 1.213 0.235 7 1 yes 1.800 4 32
1 100 VAL QG 56 no 55.0 3.8 0.066 1.711 1.645 9 2 yes 0.865 0 25
1 101 MET QB 70 yes 95.0 98.0 0.216 0.221 0.004 8 1 no 0.095 0 0
1 101 MET QG 44 no 80.0 83.9 1.781 2.121 0.340 10 0 yes 1.523 3 4
1 102 GLN QB 130 no 60.0 40.4 0.017 0.041 0.024 4 1 no 0.296 0 0
1 102 GLN QE 145 no 70.0 100.0 0.063 0.063 0.000 3 2 no 0.001 0 0
1 102 GLN QG 142 no 25.0 52.4 0.036 0.069 0.033 3 1 no 0.447 0 0
1 103 SER QB 27 no 60.0 48.1 1.036 2.154 1.118 13 3 yes 1.753 17 25
1 104 GLY QA 122 no 20.0 9.7 0.058 0.603 0.545 5 4 no 0.042 0 0
1 105 GLY QA 147 yes 100.0 99.8 2.985 2.991 0.006 2 0 no 0.096 0 0
1 106 LEU QB 66 no 55.0 63.8 0.049 0.077 0.028 8 0 no 0.514 0 1
1 106 LEU QD 138 no 60.0 26.2 0.302 1.151 0.849 3 0 yes 2.461 5 5
1 108 VAL QG 4 yes 75.0 63.7 9.471 14.877 5.406 26 4 yes 2.328 31 42
1 109 ARG QB 92 no 60.0 16.0 0.102 0.641 0.539 6 0 yes 1.536 4 12
1 109 ARG QD 146 no 65.0 33.0 0.175 0.529 0.355 2 0 yes 1.557 5 9
1 109 ARG QG 110 no 45.0 7.7 0.001 0.014 0.013 5 0 no 0.317 0 0
1 110 VAL QG 32 no 100.0 99.9 8.950 8.959 0.008 12 1 no 0.102 0 0
1 111 ARG QB 109 no 75.0 91.9 0.816 0.888 0.072 5 0 no 0.697 0 1
1 111 ARG QD 137 no 50.0 63.2 0.045 0.072 0.026 3 0 no 0.364 0 0
1 111 ARG QG 108 no 55.0 47.7 0.045 0.095 0.050 5 0 no 0.826 0 1
1 113 PRO QB 118 no 100.0 100.0 1.068 1.068 0.000 5 3 no 0.000 0 0
1 113 PRO QD 47 no 100.0 99.1 0.251 0.253 0.002 10 2 no 0.076 0 0
1 113 PRO QG 141 yes 100.0 99.0 0.351 0.354 0.003 3 1 no 0.095 0 0
1 114 ILE QG 91 no 100.0 99.9 0.882 0.883 0.001 6 0 no 0.076 0 0
1 115 SER QB 125 no 60.0 70.0 0.804 1.149 0.345 4 0 yes 1.273 9 24
1 116 ASN QD 72 no 100.0 98.3 0.826 0.840 0.014 8 2 no 0.102 0 0
1 117 GLY QA 82 no 75.0 95.9 0.086 0.089 0.004 7 1 no 0.078 0 0
1 118 GLN QB 117 no 100.0 95.9 0.279 0.291 0.012 5 3 no 0.224 0 0
1 118 GLN QE 140 yes 100.0 100.0 0.139 0.139 0.000 3 1 no 0.000 0 0
1 119 PRO QB 101 yes 100.0 99.9 1.383 1.385 0.002 6 2 no 0.076 0 0
1 119 PRO QD 62 no 95.0 92.9 1.197 1.289 0.092 9 4 no 0.224 0 0
1 119 PRO QG 132 no 100.0 99.0 0.207 0.209 0.002 4 2 no 0.077 0 0
1 122 GLY QA 59 no 10.0 1.7 0.003 0.190 0.187 9 3 no 0.687 0 6
1 123 ASP QB 58 yes 95.0 58.9 0.288 0.488 0.201 9 3 no 0.687 0 6
1 125 ASP QB 19 yes 100.0 19.8 0.952 4.807 3.855 17 3 no 0.101 0 0
1 126 HIS QB 30 no 75.0 86.1 1.078 1.252 0.174 12 0 no 0.712 0 7
1 128 VAL QG 9 no 100.0 98.2 13.672 13.920 0.248 21 11 yes 1.565 2 2
1 129 PRO QB 129 no 65.0 37.8 0.042 0.112 0.070 4 1 no 0.813 0 4
1 129 PRO QD 42 no 100.0 93.2 0.486 0.521 0.035 11 5 no 0.052 0 0
1 130 ILE QG 77 yes 85.0 98.8 0.421 0.427 0.005 7 0 no 0.087 0 0
1 131 SER QB 61 no 90.0 6.0 0.113 1.895 1.782 9 4 no 0.222 0 0
1 132 LEU QB 48 no 100.0 99.8 1.980 1.984 0.004 10 3 no 0.097 0 0
1 132 LEU QD 2 no 50.0 8.0 1.323 16.585 15.262 30 9 yes 2.490 88 115
1 133 GLY QA 71 yes 100.0 99.5 1.506 1.513 0.008 8 2 no 0.091 0 0
1 134 TYR QB 41 no 75.0 7.6 0.314 4.124 3.811 11 4 no 0.834 0 4
1 135 ASP QB 86 no 75.0 33.5 0.457 1.366 0.909 7 3 no 0.944 0 4
1 136 VAL QG 14 yes 85.0 93.0 4.228 4.546 0.318 19 5 yes 1.177 2 6
1 137 GLN QB 90 no 70.0 68.0 0.262 0.386 0.124 6 0 yes 0.974 0 12
1 137 GLN QE 124 no 70.0 95.7 0.660 0.690 0.030 4 0 no 0.713 0 1
1 138 PHE QB 89 no 70.0 56.8 0.194 0.341 0.147 6 0 yes 1.411 2 6
1 139 TYR QB 136 no 40.0 35.8 0.122 0.340 0.219 3 0 yes 1.457 2 3
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