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 |
|
|
649164 |
6ved   |
30703 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ved
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 0.349
_Stereo_assign_list.Total_e_high_states 48.164
_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 GLY QA 37 no 25.0 15.5 0.000 0.003 0.002 9 9 no 0.150 0 0
1 2 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 2 LEU QD 10 no 0.0 0.0 0.000 0.012 0.012 18 8 no 0.200 0 0
1 3 TYR QB 100 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.159 0 0
1 4 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 VAL QG 42 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.275 0 0
1 9 VAL QG 14 no 35.0 99.4 0.013 0.013 0.000 16 4 no 0.039 0 0
1 10 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 GLY QA 125 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.143 0 0
1 23 GLN QE 94 no 60.0 100.0 0.663 0.663 0.000 4 0 no 0.059 0 0
1 24 VAL QG 4 no 100.0 100.0 9.243 9.243 0.000 30 2 no 0.055 0 0
1 25 VAL QG 20 no 100.0 100.0 0.769 0.769 0.000 14 6 no 0.026 0 0
1 26 ARG QB 27 no 55.0 97.7 0.030 0.031 0.001 10 0 no 0.078 0 0
1 26 ARG QG 33 no 55.0 98.3 0.125 0.127 0.002 9 0 no 0.175 0 0
1 27 VAL QG 17 no 95.0 99.5 0.751 0.755 0.004 15 5 no 0.159 0 0
1 29 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 48 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 49 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 5 no 100.0 99.7 6.117 6.137 0.020 28 7 no 0.301 0 0
1 52 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 HIS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 54 VAL QG 1 no 100.0 100.0 5.574 5.576 0.002 40 7 no 0.132 0 0
1 55 LYS QD 101 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.068 0 0
1 55 LYS QG 36 no 100.0 98.3 0.000 0.000 0.000 9 7 no 0.058 0 0
1 56 TYR QB 32 no 100.0 100.0 0.673 0.673 0.000 9 0 no 0.040 0 0
1 57 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 63 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 21 no 100.0 99.7 0.246 0.247 0.001 14 9 no 0.068 0 0
1 65 VAL QG 16 no 70.0 99.8 0.542 0.543 0.001 15 3 no 0.135 0 0
1 66 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 66 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 MET QB 34 no 10.0 94.3 0.035 0.037 0.002 9 2 no 0.110 0 0
1 68 ASN QB 40 no 95.0 96.7 0.051 0.053 0.002 8 0 no 0.185 0 0
1 68 ASN QD 103 no 100.0 99.3 2.404 2.422 0.018 3 0 no 0.362 0 0
1 70 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ASP QB 68 no 100.0 0.0 0.000 0.002 0.002 5 1 no 0.110 0 0
1 72 VAL QG 6 no 65.0 94.8 0.059 0.063 0.003 22 7 no 0.149 0 0
1 79 ILE QG 22 no 100.0 99.9 0.086 0.086 0.000 12 0 no 0.030 0 0
1 81 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 TRP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASP QB 57 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.237 0 0
1 85 LEU QB 13 no 100.0 99.6 0.826 0.829 0.003 17 7 no 0.197 0 0
1 85 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 86 GLU QB 67 no 60.0 100.0 0.014 0.014 0.000 5 1 no 0.000 0 0
1 86 GLU QG 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 87 VAL QG 29 no 5.0 100.0 0.001 0.001 0.000 10 4 no 0.000 0 0
1 88 GLY QA 46 no 40.0 100.0 0.006 0.006 0.000 8 4 no 0.000 0 0
1 89 GLN QB 25 no 75.0 100.0 0.226 0.226 0.000 11 2 no 0.000 0 0
1 89 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 89 GLN QG 8 no 80.0 99.9 2.299 2.302 0.003 20 4 no 0.124 0 0
1 90 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 91 VAL QG 2 no 100.0 100.0 3.780 3.780 0.001 34 6 no 0.076 0 0
1 93 LEU QB 53 no 5.0 58.1 0.000 0.000 0.000 7 7 no 0.048 0 0
1 93 LEU QD 9 no 100.0 0.0 0.000 0.003 0.003 20 8 no 0.157 0 0
1 96 ASN QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QB 48 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.100 0 0
1 97 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PRO QG 52 no 95.0 96.2 0.164 0.171 0.006 7 4 no 0.257 0 0
1 98 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ASN QB 44 no 100.0 0.0 0.000 0.021 0.021 8 2 no 0.309 0 0
1 100 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.063 0 0
1 101 LYS QG 23 no 100.0 99.6 1.353 1.359 0.006 12 1 no 0.161 0 0
1 102 GLU QB 45 no 100.0 99.6 1.727 1.734 0.007 8 3 no 0.166 0 0
1 104 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 106 TRP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 108 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 GLU QG 18 no 100.0 99.9 0.547 0.548 0.000 14 1 no 0.077 0 0
1 113 ARG QB 98 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.075 0 0
1 114 LYS QB 63 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.207 0 0
1 114 LYS QD 50 no 90.0 99.5 1.057 1.063 0.005 7 3 no 0.197 0 0
1 115 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 118 ARG QG 81 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.233 0 0
1 121 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LEU QB 19 no 100.0 99.9 1.817 1.819 0.002 14 2 no 0.140 0 0
1 123 LEU QD 11 no 100.0 0.0 0.000 0.004 0.004 18 10 no 0.207 0 0
1 124 TYR QB 43 no 95.0 66.3 0.001 0.001 0.000 8 2 no 0.075 0 0
1 127 VAL QG 12 no 75.0 99.0 0.185 0.187 0.002 17 5 no 0.145 0 0
1 128 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 129 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 129 LEU QD 3 no 100.0 99.5 1.368 1.375 0.007 33 16 no 0.215 0 0
1 130 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 134 LEU QD 15 no 100.0 0.0 0.000 0.004 0.004 16 12 no 0.215 0 0
1 136 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 CYS QB 71 no 45.0 98.4 0.117 0.119 0.002 5 3 no 0.145 0 0
1 138 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 138 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 ILE QG 31 no 100.0 99.7 0.618 0.620 0.002 9 0 no 0.154 0 0
1 141 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 VAL QG 54 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.262 0 0
1 143 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 VAL QG 7 no 5.0 13.6 0.000 0.002 0.002 21 9 no 0.107 0 0
1 147 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 147 LYS QG 30 no 100.0 98.3 0.964 0.981 0.017 9 0 no 0.441 0 0
1 148 ILE QG 66 no 10.0 100.0 0.013 0.013 0.000 5 0 no 0.000 0 0
1 149 GLU QB 75 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.188 0 0
1 149 GLU QG 74 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.132 0 0
1 150 ARG QB 62 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.155 0 0
1 151 PRO QD 61 no 75.0 98.9 0.291 0.294 0.003 6 2 no 0.250 0 0
1 151 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 155 SER QB 127 no 100.0 0.0 0.000 0.061 0.061 2 2 no 0.409 0 0
1 156 PRO QB 106 no 100.0 100.0 0.587 0.587 0.000 2 0 no 0.015 0 0
1 156 PRO QD 69 no 100.0 96.4 1.629 1.690 0.061 5 2 no 0.409 0 0
1 157 MET QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 VAL QG 35 no 95.0 100.0 0.421 0.421 0.000 9 3 no 0.047 0 0
1 159 ASP QB 104 no 95.0 100.0 0.421 0.421 0.000 3 3 no 0.000 0 0
1 162 MET QG 72 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.168 0 0
stop_
save_
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