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 |
|
|
561844 |
2lwy   |
18653 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 46.187
_Stereo_assign_list.Total_e_high_states 636.426
_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 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 MET QG 130 no 85.0 0.0 0.000 36.496 36.496 6 0 yes 4.802 80 80
1 5 PHE QB 52 no 100.0 100.0 3.755 3.755 0.000 15 1 no 0.031 0 0
1 6 VAL QG 5 no 100.0 100.0 20.788 20.788 0.000 36 13 no 0.035 0 0
1 8 GLY QA 92 no 100.0 100.0 1.295 1.295 0.000 10 0 no 0.029 0 0
1 10 MET QB 47 no 100.0 100.0 3.339 3.339 0.000 16 6 no 0.026 0 0
1 10 MET QG 38 no 100.0 100.0 1.727 1.727 0.000 18 8 no 0.034 0 0
1 11 ILE QG 65 no 100.0 100.0 0.285 0.285 0.000 13 1 no 0.000 0 0
1 12 LEU QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QD 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 85 no 100.0 100.0 2.443 2.444 0.000 11 1 no 0.036 0 0
1 17 LEU QB 69 no 100.0 100.0 4.881 4.881 0.000 13 6 no 0.009 0 0
1 17 LEU QD 13 no 100.0 100.0 15.789 15.789 0.001 27 10 no 0.032 0 0
1 18 VAL QG 71 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.044 0 0
1 20 ILE QG 20 no 100.0 100.0 5.937 5.939 0.002 23 4 no 0.062 0 0
1 21 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLU QG 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 22 ASN QB 44 no 100.0 100.0 1.662 1.662 0.000 16 2 no 0.000 0 0
1 22 ASN QD 114 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.053 0 0
1 23 ILE QG 56 no 100.0 100.0 2.091 2.091 0.000 14 1 no 0.000 0 0
1 24 LYS QB 93 no 100.0 100.0 3.086 3.086 0.000 10 1 no 0.027 0 0
1 24 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0
1 26 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 27 ASP QB 36 no 100.0 100.0 2.382 2.383 0.001 18 4 no 0.052 0 0
1 28 LYS QB 73 no 100.0 100.0 1.713 1.713 0.000 12 1 no 0.021 0 0
1 28 LYS QG 48 no 100.0 100.0 4.413 4.413 0.000 15 0 no 0.027 0 0
1 29 VAL QG 4 no 100.0 100.0 26.519 26.519 0.000 36 5 no 0.023 0 0
1 30 ILE QG 112 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.078 0 0
1 33 ASN QB 17 no 100.0 100.0 3.262 3.263 0.002 24 2 no 0.048 0 0
1 33 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 34 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 34 PRO QD 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 34 PRO QG 128 no 100.0 100.0 1.403 1.404 0.000 6 0 no 0.024 0 0
1 35 GLU QB 118 no 100.0 100.0 4.336 4.337 0.001 7 0 no 0.074 0 0
1 35 GLU QG 127 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 37 PHE QB 111 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.045 0 0
1 38 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 39 VAL QG 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 41 GLU QB 119 no 100.0 100.0 1.955 1.955 0.000 7 1 no 0.028 0 0
1 41 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.042 0 0
1 42 LYS QB 42 no 100.0 100.0 4.812 4.812 0.001 17 6 no 0.043 0 0
1 42 LYS QG 94 no 100.0 100.0 1.766 1.766 0.000 10 2 no 0.000 0 0
1 44 VAL QG 6 no 100.0 100.0 37.756 37.756 0.001 35 5 no 0.040 0 0
1 45 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 LEU QD 16 no 100.0 100.0 11.161 11.162 0.001 25 9 no 0.041 0 0
1 46 GLU QB 55 no 100.0 99.9 2.171 2.174 0.002 14 1 no 0.055 0 0
1 46 GLU QG 126 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.077 0 0
1 48 TYR QB 84 no 100.0 99.9 1.570 1.571 0.001 11 0 no 0.043 0 0
1 49 VAL QG 32 no 100.0 100.0 9.320 9.321 0.000 18 2 no 0.038 0 0
1 50 ARG QB 68 no 100.0 100.0 0.742 0.742 0.000 13 6 no 0.033 0 0
1 50 ARG QD 82 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.072 0 0
1 50 ARG QG 155 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 GLU QB 106 no 100.0 100.0 6.246 6.247 0.001 9 2 no 0.043 0 0
1 51 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 54 GLU QB 131 no 100.0 100.0 3.039 3.040 0.001 6 1 no 0.059 0 0
1 54 GLU QG 58 no 100.0 99.9 2.311 2.313 0.002 14 2 no 0.075 0 0
1 55 LEU QB 45 no 100.0 99.5 0.877 0.881 0.004 16 5 no 0.078 0 0
1 55 LEU QD 8 no 100.0 100.0 17.887 17.887 0.000 35 9 no 0.018 0 0
1 56 LEU QB 34 no 100.0 100.0 0.544 0.544 0.000 18 3 no 0.030 0 0
1 56 LEU QD 19 no 10.0 0.0 0.000 0.002 0.002 24 12 no 0.063 0 0
1 57 HIS QB 41 no 100.0 99.9 2.865 2.869 0.003 17 6 no 0.115 0 0
1 58 LEU QB 37 no 100.0 100.0 4.116 4.117 0.001 18 5 no 0.032 0 0
1 58 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 61 GLY QA 25 no 100.0 100.0 0.887 0.887 0.000 21 11 no 0.022 0 0
1 62 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 63 GLU QB 40 no 100.0 100.0 4.503 4.503 0.000 17 5 no 0.015 0 0
1 63 GLU QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 64 VAL QG 70 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.095 0 0
1 65 ILE QG 76 no 100.0 100.0 1.686 1.686 0.000 12 3 no 0.022 0 0
1 66 LYS QB 163 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 66 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QE 153 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.041 0 0
1 66 LYS QG 22 no 100.0 100.0 0.710 0.710 0.000 21 4 no 0.035 0 0
1 69 PHE QB 61 no 100.0 100.0 0.485 0.485 0.000 14 5 no 0.000 0 0
1 70 ASP QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 HIS QB 30 no 100.0 61.7 15.420 24.991 9.571 18 1 yes 4.015 20 20
1 72 PRO QB 87 no 100.0 100.0 0.446 0.446 0.000 11 4 no 0.025 0 0
1 72 PRO QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.008 0 0
1 74 TYR QB 75 no 100.0 100.0 0.598 0.598 0.000 12 2 no 0.011 0 0
1 75 VAL QG 10 no 100.0 100.0 29.344 29.346 0.002 31 5 no 0.043 0 0
1 76 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.018 0 0
1 77 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.039 0 0
1 78 VAL QG 53 no 100.0 100.0 18.203 18.203 0.000 15 4 no 0.039 0 0
1 79 GLY QA 60 no 100.0 99.6 0.369 0.371 0.002 14 4 no 0.056 0 0
1 80 PHE QB 100 no 100.0 100.0 1.359 1.360 0.000 10 4 no 0.025 0 0
1 81 VAL QG 15 no 100.0 100.0 10.162 10.164 0.002 25 1 no 0.058 0 0
1 82 GLU QB 51 no 100.0 100.0 2.547 2.548 0.001 15 1 no 0.043 0 0
1 82 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 84 GLY QA 21 no 100.0 99.9 2.138 2.141 0.002 22 6 no 0.077 0 0
1 86 LEU QB 24 no 100.0 100.0 5.758 5.758 0.000 21 9 no 0.032 0 0
1 86 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.009 0 0
1 87 GLN QB 133 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.107 0 0
1 87 GLN QE 113 no 100.0 99.7 0.426 0.427 0.001 8 2 no 0.076 0 0
1 87 GLN QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 88 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.014 0 0
1 89 GLY QA 89 no 100.0 99.9 1.749 1.750 0.001 10 0 no 0.072 0 0
1 90 ASP QB 99 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.089 0 0
1 91 LYS QB 103 no 100.0 100.0 0.370 0.370 0.000 9 0 no 0.000 0 0
1 91 LYS QG 88 no 100.0 98.9 1.994 2.016 0.022 10 0 no 0.654 0 1
1 92 LEU QB 43 no 100.0 100.0 2.221 2.221 0.000 17 8 no 0.010 0 0
1 92 LEU QD 11 no 100.0 100.0 16.176 16.176 0.000 30 8 no 0.005 0 0
1 93 LEU QB 33 no 100.0 100.0 3.215 3.215 0.000 18 3 no 0.019 0 0
1 93 LEU QD 14 no 90.0 0.0 0.000 0.005 0.005 26 8 no 0.105 0 0
1 94 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 95 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 96 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.054 0 0
1 96 ARG QD 137 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.106 0 0
1 96 ARG QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 97 GLY QA 81 no 100.0 99.9 0.597 0.597 0.001 12 6 no 0.038 0 0
1 98 ASN QB 66 no 100.0 99.9 3.058 3.060 0.003 13 2 no 0.076 0 0
1 98 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.063 0 0
1 99 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 100 LEU QB 28 no 100.0 100.0 7.250 7.251 0.001 19 7 no 0.057 0 0
1 100 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.018 0 0
1 102 VAL QG 7 no 100.0 100.0 30.815 30.815 0.000 35 6 no 0.010 0 0
1 103 GLU QB 54 no 100.0 100.0 5.133 5.133 0.000 14 0 no 0.020 0 0
1 103 GLU QG 18 no 100.0 99.9 3.211 3.214 0.003 24 6 no 0.175 0 0
1 104 GLU QB 117 no 100.0 99.5 0.140 0.141 0.001 7 0 no 0.065 0 0
1 105 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 105 LYS QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LYS QE 63 no 100.0 0.0 0.000 0.003 0.003 14 10 no 0.106 0 0
1 105 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 106 LYS QB 78 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.042 0 0
1 106 LYS QE 162 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 106 LYS QG 86 no 100.0 99.9 1.260 1.261 0.001 11 4 no 0.063 0 0
1 107 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 107 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.024 0 0
1 108 GLU QB 139 no 100.0 100.0 2.531 2.532 0.001 5 0 no 0.061 0 0
1 108 GLU QG 50 no 100.0 99.9 3.399 3.402 0.002 15 1 no 0.062 0 0
1 109 ILE QG 105 no 100.0 99.9 1.000 1.001 0.001 9 1 no 0.030 0 0
1 112 LYS QB 152 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.043 0 0
1 112 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.049 0 0
1 113 PRO QB 104 no 100.0 100.0 1.281 1.281 0.001 9 1 no 0.055 0 0
1 113 PRO QD 59 no 100.0 100.0 2.593 2.594 0.000 14 4 no 0.047 0 0
1 113 PRO QG 156 no 90.0 100.0 0.318 0.318 0.000 2 0 no 0.015 0 0
1 114 VAL QG 64 no 100.0 100.0 16.463 16.464 0.000 13 1 no 0.030 0 0
1 115 LYS QB 72 no 100.0 99.9 1.619 1.620 0.002 12 1 no 0.057 0 0
1 115 LYS QG 57 no 100.0 100.0 2.463 2.464 0.001 14 2 no 0.061 0 0
1 116 VAL QG 1 no 100.0 100.0 65.311 65.312 0.001 46 10 no 0.072 0 0
1 117 TYR QB 26 no 100.0 100.0 2.732 2.733 0.001 20 2 no 0.045 0 0
1 118 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 119 PHE QB 31 no 100.0 100.0 1.429 1.429 0.000 18 2 no 0.030 0 0
1 120 LYS QB 83 no 100.0 99.8 0.668 0.669 0.001 11 0 no 0.062 0 0
1 120 LYS QG 49 no 100.0 100.0 1.670 1.670 0.000 15 1 no 0.000 0 0
1 121 VAL QG 12 no 100.0 100.0 18.377 18.378 0.000 27 8 no 0.051 0 0
1 122 ASP QB 23 no 100.0 100.0 2.565 2.566 0.000 21 7 no 0.026 0 0
1 123 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 124 PHE QB 67 no 100.0 100.0 1.607 1.607 0.000 13 3 no 0.039 0 0
1 125 HIS QB 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 127 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 128 HIS QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 VAL QG 2 no 100.0 100.0 18.180 18.181 0.001 43 6 no 0.059 0 0
1 130 GLY QA 29 no 100.0 100.0 2.738 2.738 0.000 19 8 no 0.000 0 0
1 132 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.018 0 0
1 133 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 133 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 134 VAL QG 9 no 100.0 100.0 23.574 23.574 0.000 34 9 no 0.024 0 0
1 135 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0
1 135 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.006 0 0
1 136 VAL QG 3 no 100.0 100.0 27.244 27.244 0.000 43 9 no 0.014 0 0
1 137 HIS QB 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
stop_
save_
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