NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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375711 |
1f3y   |
4448 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f3y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_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 25
_Stereo_assign_list.Total_e_low_states 1.535
_Stereo_assign_list.Total_e_high_states 301.822
_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 3 LEU QD 16 no 100.0 99.5 3.399 3.417 0.017 19 1 no 0.298 0 0
1 4 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 SER QB 96 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.120 0 0
1 6 MET QB 63 no 100.0 99.9 3.026 3.030 0.004 6 0 no 0.157 0 0
1 9 PRO QB 151 no 92.0 56.9 0.005 0.010 0.004 2 0 no 0.169 0 0
1 9 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 9 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QB 93 no 100.0 90.6 0.160 0.176 0.017 4 0 no 0.252 0 0
1 10 PRO QD 26 no 0.0 0.0 0.000 0.003 0.003 10 0 no 0.079 0 0
1 10 PRO QG 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.138 0 0
1 12 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 TYR QB 100 no 4.0 98.9 0.001 0.001 0.000 3 0 no 0.013 0 0
1 14 ARG QB 74 no 68.0 88.4 0.076 0.086 0.010 5 0 no 0.209 0 0
1 15 ARG QG 148 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.171 0 0
1 16 ASN QB 147 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.087 0 0
1 17 VAL QG 7 no 100.0 99.1 5.833 5.888 0.056 26 1 no 0.217 0 0
1 18 GLY QA 61 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.073 0 0
1 20 CYS QB 44 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.126 0 0
1 21 LEU QB 161 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 LEU QD 2 no 100.0 99.6 12.643 12.688 0.046 34 9 no 0.486 0 0
1 22 MET QB 146 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 22 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.037 0 0
1 23 ASN QB 73 no 48.0 13.0 0.006 0.046 0.040 5 0 no 0.260 0 0
1 25 ASP QB 30 no 100.0 89.1 0.326 0.366 0.040 10 2 no 0.201 0 0
1 26 LYS QE 145 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.150 0 0
1 27 LYS QB 144 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 27 LYS QG 157 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.081 0 0
1 29 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 32 SER QB 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.158 0 0
1 33 ARG QB 34 no 96.0 95.7 0.304 0.318 0.014 9 0 no 0.164 0 0
1 33 ARG QD 90 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.212 0 0
1 33 ARG QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 160 no 100.0 99.6 0.167 0.168 0.001 1 0 no 0.087 0 0
1 34 LEU QD 14 no 100.0 98.7 7.303 7.397 0.094 21 8 no 0.387 0 0
1 37 PRO QB 142 no 96.0 99.5 0.400 0.402 0.002 2 0 no 0.072 0 0
1 37 PRO QD 42 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.068 0 0
1 40 TRP QB 32 no 100.0 92.6 0.284 0.307 0.023 10 4 no 0.194 0 0
1 41 GLN QB 89 no 100.0 0.0 0.000 0.044 0.044 4 0 no 0.385 0 0
1 42 MET QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 43 PRO QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 43 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 44 GLN QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLY QA 87 no 100.0 0.0 0.000 0.032 0.032 4 0 no 0.228 0 0
1 48 ASP QB 138 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 49 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 51 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.168 0 0
1 52 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QB 72 no 100.0 89.2 0.310 0.347 0.037 5 0 no 0.226 0 0
1 53 PRO QD 40 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.180 0 0
1 53 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ARG QB 59 no 100.0 99.6 3.620 3.635 0.015 6 0 no 0.280 0 0
1 54 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 ASN QB 135 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
1 55 ASN QD 134 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 58 ILE QG 85 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.243 0 0
1 60 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 99 no 56.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 61 LEU QD 21 no 100.0 99.4 1.313 1.321 0.008 13 3 no 0.148 0 0
1 62 ARG QB 71 no 100.0 99.3 1.451 1.462 0.011 5 0 no 0.139 0 0
1 62 ARG QG 132 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 63 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 70 no 88.0 100.0 0.012 0.012 0.000 5 0 no 0.007 0 0
1 67 VAL QG 4 no 100.0 99.9 25.385 25.411 0.026 30 5 no 0.187 0 0
1 69 SER QB 29 no 100.0 96.8 1.250 1.292 0.041 10 2 no 0.219 0 0
1 71 GLU QB 58 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.095 0 0
1 72 VAL QG 9 no 100.0 99.5 4.558 4.579 0.021 25 2 no 0.169 0 0
1 73 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 VAL QG 1 no 100.0 99.9 18.574 18.589 0.015 35 16 no 0.170 0 0
1 77 PRO QB 98 no 100.0 98.6 0.086 0.088 0.001 3 0 no 0.101 0 0
1 77 PRO QD 68 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.218 0 0
1 77 PRO QG 129 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.100 0 0
1 78 TYR QB 69 no 100.0 99.7 0.414 0.415 0.001 5 0 no 0.066 0 0
1 79 TRP QB 48 no 100.0 74.0 0.011 0.015 0.004 7 0 no 0.223 0 0
1 80 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 80 LEU QD 10 no 100.0 99.8 10.837 10.860 0.022 25 8 no 0.181 0 0
1 83 ASP QB 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.187 0 0
1 84 PHE QB 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 85 PRO QB 155 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.109 0 0
1 85 PRO QD 67 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.201 0 0
1 86 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 18 no 100.0 99.9 9.302 9.313 0.012 18 9 no 0.201 0 0
1 89 ARG QD 125 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.219 0 0
1 92 LEU QB 124 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.190 0 0
1 92 LEU QD 49 no 100.0 99.1 2.816 2.843 0.027 7 1 no 0.394 0 0
1 93 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLN QB 83 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.118 0 0
1 96 TRP QB 122 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.149 0 0
1 98 SER QB 121 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.228 0 0
1 101 LYS QB 82 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.138 0 0
1 102 GLY QA 81 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.154 0 0
1 105 GLN QB 80 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.175 0 0
1 106 LYS QB 153 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 106 LYS QE 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 107 TRP QB 52 no 92.0 99.3 0.024 0.024 0.000 7 5 no 0.054 0 0
1 108 PHE QB 79 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.294 0 0
1 109 LEU QD 3 no 100.0 100.0 26.763 26.770 0.007 31 10 no 0.171 0 0
1 110 PHE QB 31 no 100.0 99.3 0.399 0.402 0.003 10 4 no 0.100 0 0
1 111 LYS QB 55 no 100.0 98.1 0.218 0.222 0.004 6 0 no 0.215 0 0
1 112 PHE QB 37 no 60.0 17.2 0.000 0.002 0.002 9 4 no 0.102 0 0
1 114 GLY QA 64 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.112 0 0
1 115 GLN QB 119 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.080 0 0
1 116 ASP QB 39 no 100.0 42.7 0.033 0.077 0.044 8 0 no 0.286 0 0
1 118 GLU QB 118 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.282 0 0
1 118 GLU QG 95 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.073 0 0
1 119 ILE QG 94 no 0.0 0.0 0.000 0.011 0.011 4 2 no 0.150 0 0
1 121 LEU QB 159 no 100.0 100.0 0.111 0.111 0.000 1 0 no 0.000 0 0
1 121 LEU QD 8 no 100.0 99.9 18.848 18.873 0.026 26 7 no 0.200 0 0
1 122 LEU QB 158 no 20.0 98.0 0.075 0.077 0.002 1 0 no 0.126 0 0
1 122 LEU QD 33 no 100.0 99.8 14.662 14.687 0.025 10 6 no 0.329 0 0
1 123 GLY QA 117 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.371 0 0
1 126 SER QB 116 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.215 0 0
1 127 GLU QB 115 no 64.0 99.6 0.050 0.050 0.000 2 0 no 0.049 0 0
1 127 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 PRO QB 46 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.329 0 0
1 129 PRO QD 28 no 96.0 0.0 0.000 0.033 0.033 10 2 no 0.288 0 0
1 129 PRO QG 66 no 100.0 0.0 0.000 0.036 0.036 6 4 no 0.387 0 0
1 131 PHE QB 24 no 60.0 94.3 0.091 0.096 0.005 11 4 no 0.111 0 0
1 132 GLY QA 45 no 100.0 0.0 0.000 0.073 0.073 8 4 no 0.241 0 0
1 133 GLU QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 134 TRP QB 36 no 100.0 96.2 0.401 0.417 0.016 9 3 no 0.173 0 0
1 135 SER QB 27 no 100.0 96.4 1.407 1.459 0.052 10 2 no 0.246 0 0
1 136 TRP QB 47 no 100.0 99.8 2.518 2.523 0.006 7 0 no 0.199 0 0
1 137 VAL QG 12 no 100.0 99.9 19.370 19.394 0.024 22 11 no 0.178 0 0
1 139 PRO QB 35 no 100.0 98.5 2.076 2.106 0.031 9 3 no 0.319 0 0
1 139 PRO QD 54 no 96.0 0.0 0.000 0.033 0.033 6 0 no 0.234 0 0
1 139 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 GLU QB 112 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0
1 141 GLN QB 25 no 60.0 46.7 0.004 0.008 0.004 11 5 no 0.127 0 0
1 141 GLN QG 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 142 LEU QB 75 no 100.0 99.9 0.060 0.060 0.000 5 2 no 0.025 0 0
1 142 LEU QD 13 no 100.0 99.7 8.267 8.291 0.024 21 5 no 0.351 0 0
1 143 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 LEU QB 50 no 100.0 100.0 0.493 0.493 0.000 7 2 no 0.008 0 0
1 145 LEU QD 11 no 100.0 100.0 10.488 10.492 0.004 23 10 no 0.075 0 0
1 147 VAL QG 17 no 100.0 99.9 4.345 4.351 0.006 18 0 no 0.139 0 0
1 148 GLU QB 110 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.279 0 0
1 151 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 LYS QE 108 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 152 PRO QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 PRO QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 VAL QG 19 no 100.0 100.0 12.414 12.415 0.000 17 2 no 0.072 0 0
1 154 TYR QB 23 no 100.0 98.0 0.775 0.791 0.016 11 3 no 0.185 0 0
1 155 LYS QB 38 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.161 0 0
1 155 LYS QD 77 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.255 0 0
1 155 LYS QE 76 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.138 0 0
1 156 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 VAL QG 5 no 100.0 100.0 12.163 12.167 0.004 30 10 no 0.147 0 0
1 158 LEU QB 97 no 100.0 100.0 1.659 1.659 0.000 3 0 no 0.062 0 0
1 158 LEU QD 20 no 100.0 99.7 6.007 6.024 0.018 14 6 no 0.319 0 0
1 160 VAL QG 6 no 100.0 99.7 16.301 16.344 0.043 28 7 no 0.334 0 0
1 161 PHE QB 22 no 100.0 95.4 0.419 0.439 0.020 13 7 no 0.179 0 0
1 163 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 163 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 164 HIS QB 51 no 8.0 96.0 0.085 0.089 0.004 7 3 no 0.095 0 0
1 165 LEU QB 102 no 100.0 100.0 0.562 0.562 0.000 2 0 no 0.030 0 0
1 165 LEU QD 15 no 100.0 99.9 25.325 25.341 0.016 20 6 no 0.140 0 0
stop_
save_
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