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 |
|
|
642841 |
6hpi   |
26780 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6hpi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_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 0.649
_Stereo_assign_list.Total_e_high_states 190.814
_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 MET QB 126 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0
1 1 MET QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLU QB 56 no 100.0 98.7 0.288 0.292 0.004 16 8 no 0.077 0 0
1 3 LYS QB 55 no 95.0 94.4 0.093 0.099 0.005 16 8 no 0.110 0 0
1 5 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 LEU QD 15 no 90.0 99.0 0.603 0.609 0.006 44 16 no 0.112 0 0
1 6 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.017 0 0
1 6 LYS QG 73 no 95.0 0.0 0.000 0.010 0.010 14 8 no 0.091 0 0
1 7 ILE QG 72 no 100.0 0.0 0.000 0.013 0.013 14 8 no 0.112 0 0
1 8 ASP QB 125 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.100 0 0
1 11 GLN QB 49 no 100.0 99.7 3.709 3.720 0.011 17 0 no 0.088 0 0
1 11 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 13 GLY QA 64 no 80.0 100.0 0.193 0.193 0.000 15 12 no 0.000 0 0
1 14 SER QB 13 no 100.0 98.1 0.985 1.005 0.019 45 19 no 0.090 0 0
1 15 ILE QG 50 no 100.0 0.0 0.000 0.004 0.004 17 7 no 0.073 0 0
1 16 GLN QG 77 no 45.0 99.0 0.332 0.336 0.003 12 5 no 0.085 0 0
1 18 ILE QG 124 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0
1 19 ASN QB 59 no 100.0 99.2 0.590 0.595 0.005 15 0 no 0.093 0 0
1 20 HIS QB 107 no 85.0 99.2 0.229 0.231 0.002 7 0 no 0.093 0 0
1 21 ARG QB 53 no 35.0 92.6 0.270 0.291 0.021 16 8 no 0.110 0 0
1 21 ARG QD 134 no 100.0 99.8 4.019 4.025 0.006 3 3 no 0.080 0 0
1 21 ARG QG 149 no 25.0 99.9 0.197 0.198 0.000 1 1 no 0.056 0 0
1 22 VAL QG 2 no 100.0 95.6 0.303 0.317 0.014 90 28 no 0.110 0 0
1 23 TRP QB 36 no 40.0 99.2 0.378 0.381 0.003 23 8 no 0.096 0 0
1 24 VAL QG 6 no 100.0 99.9 5.564 5.568 0.004 59 14 no 0.109 0 0
1 25 LEU QB 38 no 100.0 99.8 1.634 1.636 0.003 21 11 no 0.079 0 0
1 25 LEU QD 26 no 85.0 99.7 0.224 0.225 0.001 28 0 no 0.099 0 0
1 26 GLN QB 58 no 5.0 100.0 0.016 0.016 0.000 15 0 no 0.006 0 0
1 27 ASP QB 114 no 100.0 98.6 0.100 0.102 0.001 6 0 no 0.091 0 0
1 28 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 30 LEU QB 91 no 100.0 99.9 1.199 1.200 0.001 9 3 no 0.088 0 0
1 30 LEU QD 28 no 100.0 100.0 2.592 2.594 0.001 28 9 no 0.096 0 0
1 33 VAL QG 8 no 100.0 99.9 4.390 4.395 0.005 52 4 no 0.112 0 0
1 34 PRO QB 133 no 60.0 99.9 0.297 0.297 0.000 3 0 no 0.059 0 0
1 34 PRO QD 148 no 100.0 99.8 2.109 2.113 0.003 1 1 no 0.091 0 0
1 36 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 SER QB 24 no 0.0 0.0 0.000 0.009 0.009 33 21 no 0.105 0 0
1 41 PRO QB 142 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.088 0 0
1 41 PRO QD 44 no 100.0 99.8 1.825 1.828 0.003 19 16 no 0.084 0 0
1 42 VAL QG 18 no 35.0 96.5 0.293 0.304 0.011 40 4 no 0.093 0 0
1 44 ILE QG 71 no 0.0 0.0 0.000 0.012 0.012 14 8 no 0.106 0 0
1 46 LEU QB 32 no 100.0 99.7 1.990 1.996 0.006 26 10 no 0.081 0 0
1 46 LEU QD 14 no 100.0 100.0 5.384 5.385 0.001 44 12 no 0.091 0 0
1 48 SER QB 106 no 90.0 99.5 1.858 1.868 0.010 7 0 no 0.098 0 0
1 49 CYS QB 84 no 100.0 99.8 1.601 1.605 0.003 10 0 no 0.102 0 0
1 50 ARG QB 97 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.091 0 0
1 50 ARG QD 105 no 30.0 98.0 0.073 0.074 0.001 7 0 no 0.087 0 0
1 50 ARG QG 90 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.063 0 0
1 51 HIS QB 67 no 5.0 0.0 0.000 0.008 0.008 14 0 no 0.084 0 0
1 52 VAL QG 30 no 100.0 100.0 2.079 2.079 0.000 27 0 no 0.000 0 0
1 55 LEU QB 25 no 100.0 99.8 2.896 2.903 0.007 29 8 no 0.086 0 0
1 55 LEU QD 19 no 100.0 99.2 1.620 1.632 0.012 40 9 no 0.097 0 0
1 56 GLU QB 82 no 100.0 99.8 2.863 2.869 0.006 11 5 no 0.093 0 0
1 59 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 GLY QA 89 no 100.0 100.0 0.004 0.004 0.000 9 0 no 0.087 0 0
1 64 TYR QB 81 no 15.0 98.7 0.325 0.329 0.004 11 0 no 0.089 0 0
1 65 LEU QB 33 no 15.0 49.2 0.004 0.009 0.005 24 20 no 0.113 0 0
1 65 LEU QD 12 no 90.0 99.9 0.201 0.202 0.000 46 5 no 0.051 0 0
1 66 GLY QA 112 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 LEU QB 141 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.098 0 0
1 67 LEU QD 9 no 100.0 100.0 10.823 10.826 0.003 50 14 no 0.117 0 0
1 68 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QB 104 no 95.0 100.0 0.777 0.777 0.000 7 0 no 0.000 0 0
1 70 LEU QD 83 no 30.0 98.0 0.124 0.126 0.003 10 0 no 0.110 0 0
1 72 LEU QB 21 no 100.0 99.7 1.941 1.946 0.006 34 16 no 0.092 0 0
1 72 LEU QD 34 no 100.0 100.0 1.653 1.653 0.000 23 0 no 0.000 0 0
1 73 CYS QB 78 no 100.0 0.0 0.000 0.008 0.008 12 6 no 0.094 0 0
1 74 LEU QB 103 no 100.0 99.8 6.369 6.378 0.010 7 0 no 0.074 0 0
1 74 LEU QD 22 no 100.0 100.0 13.636 13.636 0.000 33 7 no 0.029 0 0
1 75 MET QB 96 no 100.0 100.0 3.101 3.101 0.001 8 0 no 0.074 0 0
1 75 MET QG 20 no 100.0 99.1 3.511 3.542 0.030 38 12 no 0.091 0 0
1 76 CYS QB 80 no 100.0 99.9 4.002 4.006 0.004 11 0 no 0.084 0 0
1 78 LYS QB 40 no 100.0 100.0 0.125 0.125 0.000 20 5 no 0.019 0 0
1 78 LYS QG 37 no 40.0 48.4 0.007 0.014 0.007 21 8 no 0.096 0 0
1 79 VAL QG 10 no 100.0 0.0 0.000 0.003 0.003 50 18 no 0.113 0 0
1 80 GLY QA 63 no 25.0 30.2 0.001 0.002 0.002 15 10 no 0.072 0 0
1 81 ASP QB 43 no 100.0 99.6 1.102 1.106 0.005 19 13 no 0.078 0 0
1 82 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QG 29 no 100.0 0.0 0.000 0.013 0.013 28 16 no 0.096 0 0
1 83 PRO QB 66 no 100.0 100.0 2.267 2.267 0.000 14 0 no 0.006 0 0
1 83 PRO QG 111 no 50.0 100.0 0.190 0.190 0.000 6 0 no 0.024 0 0
1 85 LEU QB 102 no 95.0 100.0 0.162 0.162 0.000 7 0 no 0.000 0 0
1 85 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 86 GLN QB 117 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.086 0 0
1 87 LEU QB 88 no 5.0 0.0 0.000 0.003 0.003 9 0 no 0.089 0 0
1 87 LEU QD 23 no 70.0 99.2 1.017 1.026 0.009 33 8 no 0.109 0 0
1 88 LYS QB 95 no 95.0 0.0 0.000 0.007 0.007 8 0 no 0.094 0 0
1 89 GLU QG 116 no 0.0 0.0 0.000 0.007 0.007 6 4 no 0.085 0 0
1 90 LYS QB 101 no 100.0 99.6 1.641 1.647 0.007 7 0 no 0.095 0 0
1 90 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 91 ASP QB 120 no 100.0 99.9 0.906 0.906 0.001 4 0 no 0.052 0 0
1 93 MET QG 140 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.103 0 0
1 95 LEU QB 119 no 100.0 99.7 2.726 2.736 0.009 4 0 no 0.080 0 0
1 95 LEU QD 5 no 100.0 99.8 3.915 3.924 0.009 60 21 no 0.096 0 0
1 96 TYR QB 57 no 100.0 0.0 0.000 0.001 0.001 15 0 no 0.097 0 0
1 97 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 101 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 101 PRO QG 127 no 75.0 99.9 0.458 0.459 0.001 4 1 no 0.064 0 0
1 102 VAL QG 27 no 100.0 100.0 4.175 4.175 0.000 28 7 no 0.000 0 0
1 103 LYS QD 132 no 40.0 98.5 0.546 0.555 0.008 3 0 no 0.088 0 0
1 105 PHE QB 86 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.087 0 0
1 106 LEU QB 41 no 100.0 99.9 3.152 3.155 0.003 20 8 no 0.078 0 0
1 106 LEU QD 7 no 25.0 100.0 0.083 0.083 0.000 53 7 no 0.000 0 0
1 107 PHE QB 46 no 75.0 99.9 3.132 3.136 0.004 18 6 no 0.079 0 0
1 111 GLN QB 94 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.074 0 0
1 111 GLN QG 138 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.084 0 0
1 112 SER QB 100 no 95.0 99.5 1.339 1.346 0.006 7 0 no 0.084 0 0
1 114 ARG QB 52 no 100.0 98.5 0.643 0.653 0.010 16 7 no 0.088 0 0
1 114 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 115 ASN QB 42 no 60.0 97.7 0.238 0.244 0.006 19 7 no 0.077 0 0
1 118 PHE QB 93 no 100.0 99.6 0.661 0.664 0.002 8 0 no 0.070 0 0
1 119 GLU QB 108 no 100.0 52.3 0.002 0.004 0.002 7 1 no 0.104 0 0
1 120 SER QB 145 no 75.0 99.4 0.647 0.650 0.004 2 2 no 0.100 0 0
1 121 VAL QG 1 no 100.0 100.0 19.979 19.982 0.003 154 53 no 0.088 0 0
1 123 PHE QB 144 no 40.0 99.8 0.222 0.222 0.000 2 2 no 0.064 0 0
1 124 PRO QB 136 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.081 0 0
1 124 PRO QD 131 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 124 PRO QG 76 no 100.0 99.8 2.368 2.372 0.004 12 3 no 0.074 0 0
1 126 TRP QB 68 no 100.0 99.6 1.477 1.483 0.006 14 2 no 0.070 0 0
1 127 PHE QB 75 no 100.0 100.0 5.788 5.790 0.002 12 0 no 0.092 0 0
1 130 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 131 SER QB 31 no 100.0 98.8 2.717 2.749 0.033 27 16 no 0.094 0 0
1 133 GLU QB 70 no 100.0 99.7 3.826 3.836 0.010 14 7 no 0.098 0 0
1 133 GLU QG 98 no 95.0 99.4 0.538 0.541 0.003 8 1 no 0.080 0 0
1 134 GLY QA 147 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.098 0 0
1 136 CYS QB 79 no 25.0 99.5 0.060 0.060 0.000 12 8 no 0.067 0 0
1 137 PRO QB 35 no 100.0 97.3 0.180 0.185 0.005 23 4 no 0.077 0 0
1 137 PRO QD 110 no 100.0 99.6 0.188 0.189 0.001 7 5 no 0.053 0 0
1 137 PRO QG 61 no 100.0 0.0 0.000 0.001 0.001 15 8 no 0.053 0 0
1 138 LEU QB 45 no 100.0 99.8 4.393 4.403 0.010 18 4 no 0.088 0 0
1 138 LEU QD 11 no 100.0 100.0 0.547 0.547 0.000 47 5 no 0.000 0 0
1 140 LEU QB 99 no 20.0 69.7 0.012 0.017 0.005 8 4 no 0.094 0 0
1 140 LEU QD 3 no 100.0 99.9 11.921 11.931 0.010 78 11 no 0.104 0 0
1 142 GLN QB 62 no 75.0 99.3 0.188 0.189 0.001 15 9 no 0.067 0 0
1 142 GLN QG 60 no 55.0 94.7 0.245 0.259 0.014 15 7 no 0.086 0 0
1 143 GLU QB 109 no 100.0 100.0 0.001 0.001 0.000 7 5 no 0.073 0 0
1 143 GLU QG 39 no 100.0 99.2 1.290 1.300 0.010 21 15 no 0.095 0 0
1 144 LEU QB 85 no 100.0 99.8 0.812 0.813 0.001 10 2 no 0.083 0 0
1 144 LEU QD 16 no 95.0 99.0 1.364 1.378 0.014 43 4 no 0.118 0 0
1 146 LYS QE 146 no 80.0 99.8 0.882 0.884 0.002 1 1 no 0.085 0 0
1 146 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ASN QB 74 no 90.0 99.9 2.201 2.202 0.002 13 1 no 0.070 0 0
1 154 LEU QB 65 no 100.0 16.6 0.002 0.011 0.009 14 0 no 0.119 0 0
1 154 LEU QD 4 no 80.0 98.3 0.552 0.561 0.009 77 38 no 0.113 0 0
1 156 MET QG 92 no 0.0 0.0 0.000 0.007 0.007 9 5 no 0.081 0 0
1 157 LEU QB 48 no 0.0 0.0 0.000 0.003 0.003 18 8 no 0.079 0 0
1 157 LEU QD 17 no 35.0 100.0 0.008 0.008 0.000 42 12 no 0.000 0 0
1 158 PHE QB 47 no 100.0 0.0 0.000 0.003 0.003 18 8 no 0.089 0 0
stop_
save_
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