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 |
|
|
572464 |
2lwj   |
18151 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 2.227
_Stereo_assign_list.Total_e_high_states 288.435
_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 8 PHE QB 87 no 100.0 99.0 3.151 3.182 0.030 6 2 no 0.387 0 0
1 9 LYS QB 118 no 60.0 69.9 0.011 0.016 0.005 4 0 no 0.108 0 0
1 9 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 11 GLY QA 125 no 100.0 98.5 2.163 2.197 0.034 3 1 no 0.244 0 0
1 12 ASP QB 86 no 0.0 0.0 0.000 0.031 0.031 6 2 no 0.634 0 1
1 13 LYS QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 13 LYS QG 117 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.109 0 0
1 15 VAL QG 22 no 100.0 100.0 7.341 7.344 0.004 16 1 no 0.121 0 0
1 17 PRO QD 116 no 100.0 99.2 1.396 1.407 0.011 4 0 no 0.175 0 0
1 17 PRO QG 154 no 100.0 99.6 1.974 1.982 0.008 1 0 no 0.141 0 0
1 19 GLN QB 115 no 95.0 97.6 0.056 0.058 0.001 4 0 no 0.165 0 0
1 21 VAL QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLY QA 39 no 100.0 98.9 5.567 5.629 0.062 13 3 no 0.349 0 0
1 23 GLU QB 56 no 100.0 85.3 0.495 0.580 0.086 9 0 no 0.448 0 0
1 23 GLU QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.093 0 0
1 24 VAL QG 5 no 100.0 98.1 10.973 11.186 0.213 30 8 no 0.903 0 2
1 25 MET QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 81 no 100.0 96.3 0.994 1.032 0.038 6 1 no 0.302 0 0
1 27 ILE QG 35 no 100.0 98.4 2.700 2.743 0.044 13 1 no 0.302 0 0
1 31 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 31 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QB 94 no 100.0 99.0 0.316 0.319 0.003 5 2 no 0.157 0 0
1 35 GLN QE 112 no 100.0 100.0 0.338 0.338 0.000 4 0 no 0.018 0 0
1 35 GLN QG 85 no 100.0 98.2 0.435 0.443 0.008 6 2 no 0.197 0 0
1 36 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 37 GLN QG 110 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 38 SER QB 79 no 80.0 0.0 0.000 0.021 0.021 6 0 no 0.154 0 0
1 39 PHE QB 93 no 100.0 100.0 0.303 0.303 0.000 5 2 no 0.000 0 0
1 40 TYR QB 64 no 100.0 99.6 1.864 1.872 0.007 8 2 no 0.166 0 0
1 41 VAL QG 109 no 100.0 0.0 0.000 0.114 0.114 4 0 no 0.747 0 4
1 42 LEU QB 31 no 100.0 100.0 2.216 2.217 0.001 14 6 no 0.097 0 0
1 42 LEU QD 17 no 100.0 99.8 9.493 9.512 0.020 19 9 no 0.176 0 0
1 43 ARG QB 121 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.171 0 0
1 43 ARG QD 66 no 100.0 0.0 0.000 0.002 0.002 8 8 no 0.171 0 0
1 43 ARG QG 89 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.048 0 0
1 44 ILE QG 92 no 75.0 100.0 0.041 0.041 0.000 5 2 no 0.000 0 0
1 45 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LEU QD 54 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.164 0 0
1 46 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 47 ASN QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 MET QG 122 no 100.0 98.4 3.624 3.682 0.058 3 0 no 0.326 0 0
1 50 ARG QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ILE QG 124 no 25.0 100.0 0.142 0.142 0.000 3 1 no 0.000 0 0
1 52 MET QB 84 no 100.0 99.8 2.912 2.918 0.006 6 2 no 0.291 0 0
1 53 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 70 no 100.0 100.0 2.800 2.800 0.000 7 0 no 0.012 0 0
1 58 VAL QG 144 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 63 LEU QB 119 no 65.0 60.6 0.014 0.023 0.009 4 1 no 0.150 0 0
1 63 LEU QD 34 no 15.0 37.4 0.030 0.081 0.051 13 1 no 0.837 0 1
1 64 ARG QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 65 GLU QB 142 no 50.0 78.8 0.006 0.007 0.001 2 0 no 0.131 0 0
1 66 ILE QG 123 no 100.0 0.0 0.000 0.002 0.002 3 1 no 0.085 0 0
1 67 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QB 107 no 100.0 99.7 2.722 2.729 0.008 4 0 no 0.174 0 0
1 70 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASP QB 61 no 100.0 0.0 0.000 0.043 0.043 8 0 no 0.363 0 0
1 72 VAL QG 10 no 100.0 100.0 8.872 8.873 0.002 24 3 no 0.093 0 0
1 74 GLN QE 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 74 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 75 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 76 TYR QB 55 no 100.0 99.9 2.267 2.269 0.003 9 0 no 0.061 0 0
1 79 LEU QB 38 no 100.0 99.9 3.928 3.931 0.003 13 3 no 0.076 0 0
1 79 LEU QD 11 no 5.0 0.0 0.000 0.010 0.010 24 10 no 0.093 0 0
1 80 LYS QB 32 no 100.0 98.7 6.682 6.771 0.089 13 0 no 0.346 0 0
1 81 GLU QB 59 no 100.0 99.8 1.506 1.509 0.003 9 2 no 0.061 0 0
1 82 LYS QB 71 no 100.0 99.4 0.908 0.914 0.006 7 1 no 0.198 0 0
1 82 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 83 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ILE QG 40 no 100.0 99.7 3.588 3.601 0.012 13 4 no 0.122 0 0
1 86 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 87 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 91 TRP QB 27 no 100.0 100.0 2.723 2.724 0.001 14 0 no 0.066 0 0
1 93 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 TYR QB 60 no 100.0 100.0 0.872 0.872 0.000 8 0 no 0.014 0 0
1 96 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 97 GLU QB 69 no 100.0 99.7 3.271 3.282 0.011 7 0 no 0.124 0 0
1 97 GLU QG 68 no 100.0 100.0 1.555 1.555 0.000 7 0 no 0.075 0 0
1 98 TYR QB 16 no 100.0 99.3 5.399 5.435 0.036 19 6 no 0.311 0 0
1 99 MET QB 50 no 100.0 98.3 3.954 4.022 0.067 11 4 no 0.387 0 0
1 99 MET QG 37 no 100.0 99.8 2.320 2.324 0.004 13 2 no 0.209 0 0
1 101 LYS QB 53 no 100.0 99.9 2.399 2.402 0.003 10 4 no 0.088 0 0
1 102 ILE QG 25 no 100.0 98.4 4.975 5.054 0.079 15 3 no 0.311 0 0
1 105 GLY QA 91 no 100.0 98.1 1.494 1.522 0.028 5 2 no 0.184 0 0
1 107 VAL QG 4 no 100.0 99.0 4.713 4.762 0.049 33 6 no 0.220 0 0
1 108 PHE QB 63 no 100.0 99.9 1.625 1.627 0.002 8 1 no 0.070 0 0
1 110 ILE QG 15 no 100.0 99.8 5.390 5.400 0.010 21 7 no 0.172 0 0
1 112 GLU QB 26 no 100.0 95.9 1.254 1.308 0.054 14 0 no 0.254 0 0
1 112 GLU QG 67 no 100.0 99.4 0.348 0.350 0.002 7 0 no 0.112 0 0
1 113 VAL QG 2 no 100.0 99.9 28.347 28.364 0.016 42 9 no 0.153 0 0
1 114 LEU QB 21 no 100.0 100.0 1.085 1.085 0.000 16 0 no 0.021 0 0
1 114 LEU QD 1 no 100.0 99.2 29.386 29.620 0.234 50 8 no 0.548 0 5
1 115 ARG QB 7 no 100.0 98.4 5.987 6.081 0.094 28 8 no 0.377 0 0
1 115 ARG QD 20 no 100.0 99.6 2.531 2.542 0.010 17 5 no 0.129 0 0
1 115 ARG QG 28 no 100.0 98.3 2.849 2.898 0.049 14 1 no 0.307 0 0
1 116 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 117 LEU QB 33 no 100.0 100.0 1.108 1.108 0.000 13 1 no 0.000 0 0
1 117 LEU QD 12 no 100.0 99.7 0.583 0.584 0.002 23 1 no 0.112 0 0
1 118 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 119 LEU QB 101 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.154 0 0
1 119 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 120 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 123 ASP QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0
1 124 LYS QG 44 no 100.0 99.8 3.453 3.460 0.007 12 3 no 0.176 0 0
1 125 ASP QB 98 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.105 0 0
1 126 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 127 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 PHE QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 GLY QA 58 no 100.0 99.9 0.821 0.821 0.001 9 2 no 0.090 0 0
1 130 GLU QB 30 no 100.0 100.0 1.024 1.024 0.000 14 3 no 0.014 0 0
1 131 ARG QB 29 no 100.0 99.9 3.482 3.484 0.002 14 3 no 0.100 0 0
1 131 ARG QD 48 no 100.0 100.0 0.785 0.785 0.000 11 2 no 0.040 0 0
1 132 LYS QB 43 no 100.0 98.1 2.388 2.434 0.046 12 1 no 0.216 0 0
1 132 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 132 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 133 MET QG 19 no 100.0 99.8 5.729 5.742 0.013 17 3 no 0.375 0 0
1 134 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 134 LEU QD 8 no 100.0 0.0 0.000 0.002 0.002 26 12 no 0.069 0 0
1 135 ASP QB 97 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.153 0 0
1 138 ARG QB 57 no 100.0 98.9 1.558 1.575 0.018 9 2 no 0.171 0 0
1 138 ARG QD 65 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.121 0 0
1 139 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LEU QB 24 no 100.0 100.0 0.298 0.298 0.000 15 3 no 0.003 0 0
1 140 LEU QD 82 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.061 0 0
1 141 LEU QB 23 no 100.0 99.5 6.006 6.037 0.031 15 1 no 0.186 0 0
1 141 LEU QD 13 no 100.0 99.8 6.050 6.064 0.013 22 7 no 0.194 0 0
1 143 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 145 LEU QB 36 no 100.0 98.9 3.293 3.331 0.038 13 2 no 0.245 0 0
1 145 LEU QD 6 no 100.0 100.0 12.759 12.759 0.000 29 4 no 0.042 0 0
1 146 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 147 LEU QB 47 no 100.0 99.9 1.112 1.112 0.001 11 1 no 0.049 0 0
1 147 LEU QD 62 no 100.0 100.0 1.385 1.386 0.000 8 1 no 0.031 0 0
1 150 ASP QB 90 no 100.0 99.9 0.487 0.488 0.000 5 0 no 0.028 0 0
1 151 CYS QB 96 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.050 0 0
1 152 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 GLU QB 52 no 100.0 99.7 1.970 1.976 0.006 10 1 no 0.123 0 0
1 153 GLU QG 46 no 100.0 100.0 1.652 1.652 0.000 11 0 no 0.036 0 0
1 155 GLU QG 95 no 100.0 97.9 0.616 0.629 0.013 4 0 no 0.151 0 0
1 156 ILE QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 GLU QB 42 no 100.0 98.8 1.694 1.714 0.020 12 1 no 0.186 0 0
1 157 GLU QG 72 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 159 ASP QB 51 no 100.0 0.0 0.000 0.052 0.052 10 0 no 0.492 0 0
1 160 LEU QB 14 no 100.0 99.5 4.566 4.590 0.025 21 4 no 0.244 0 0
1 160 LEU QD 3 no 100.0 99.6 13.060 13.116 0.056 39 8 no 0.231 0 0
1 161 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 ILE QG 18 no 100.0 97.5 1.405 1.442 0.037 17 0 no 0.438 0 0
1 164 PHE QB 49 no 100.0 99.6 0.875 0.878 0.003 11 3 no 0.169 0 0
1 165 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 165 ASN QD 153 no 100.0 99.5 1.095 1.101 0.006 1 0 no 0.178 0 0
1 166 LEU QD 9 no 100.0 100.0 2.647 2.648 0.001 25 6 no 0.130 0 0
stop_
save_
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