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 |
|
|
558558 |
4b6v   |
18663 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4b6v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_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 10
_Stereo_assign_list.Total_e_low_states 1.229
_Stereo_assign_list.Total_e_high_states 50.767
_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 55 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.108 0 0
1 13 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASN QD 81 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.093 0 0
1 14 GLU QB 144 no 80.0 99.8 0.910 0.911 0.001 2 2 no 0.093 0 0
1 15 PRO QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.044 0 0
1 17 ASP QB 78 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.408 0 0
1 18 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 LEU QB 139 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.424 0 0
1 23 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 GLU QB 138 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.346 0 0
1 27 PRO QD 137 no 90.0 90.4 0.323 0.357 0.034 2 0 no 0.308 0 0
1 29 GLY QA 136 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.078 0 0
1 31 PRO QB 135 no 100.0 89.5 0.273 0.305 0.032 2 0 no 0.273 0 0
1 31 PRO QD 134 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.130 0 0
1 32 LEU QB 54 no 100.0 0.0 0.000 0.024 0.024 6 0 no 0.253 0 0
1 32 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 33 HIS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TRP QB 38 no 100.0 0.0 0.000 0.029 0.029 8 4 no 0.243 0 0
1 38 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 53 no 100.0 92.2 0.377 0.409 0.032 6 0 no 0.266 0 0
1 40 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 41 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ARG QB 83 no 100.0 0.0 0.000 0.012 0.012 4 4 no 0.188 0 0
1 42 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 SER QB 21 no 100.0 99.0 2.597 2.623 0.026 12 2 no 0.256 0 0
1 51 GLU QB 6 no 100.0 99.7 2.606 2.615 0.009 18 2 no 0.148 0 0
1 52 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 SER QB 51 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.221 0 0
1 55 ASN QB 28 no 0.0 0.0 0.000 0.086 0.086 10 0 no 0.337 0 0
1 55 ASN QD 1 no 100.0 0.0 0.000 0.037 0.037 26 8 no 0.275 0 0
1 56 LEU QB 50 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.156 0 0
1 56 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 57 LYS QB 42 no 100.0 96.1 0.423 0.440 0.017 7 0 no 0.319 0 0
1 57 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QB 131 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.210 0 0
1 58 LYS QE 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 60 TYR QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QB 34 no 100.0 98.7 3.131 3.172 0.041 8 0 no 0.221 0 0
1 63 GLN QE 49 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.207 0 0
1 63 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QB 23 no 100.0 95.1 0.294 0.310 0.015 11 0 no 0.206 0 0
1 66 GLN QE 127 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.136 0 0
1 66 GLN QG 59 no 80.0 100.0 0.284 0.284 0.000 5 0 no 0.009 0 0
1 68 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 SER QB 22 no 100.0 99.8 2.149 2.153 0.005 11 0 no 0.176 0 0
1 72 TYR QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASN QB 25 no 100.0 100.0 1.648 1.648 0.000 11 6 no 0.044 0 0
1 74 ASN QD 31 no 100.0 99.8 1.700 1.703 0.004 9 0 no 0.080 0 0
1 76 PRO QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 33 no 100.0 99.4 3.303 3.324 0.021 8 0 no 0.174 0 0
1 81 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 82 PRO QD 37 no 100.0 100.0 1.140 1.140 0.000 8 4 no 0.000 0 0
1 85 CYS QB 14 no 100.0 95.8 2.925 3.053 0.128 15 4 no 0.294 0 0
1 86 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 92 GLY QA 120 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.178 0 0
1 93 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QD 18 no 100.0 98.8 0.404 0.409 0.005 13 1 no 0.196 0 0
1 98 TRP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 99 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 19 no 100.0 99.8 3.400 3.407 0.007 13 3 no 0.182 0 0
1 101 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLU QG 48 no 100.0 95.9 1.065 1.111 0.046 6 0 no 0.329 0 0
1 103 ASN QB 115 no 0.0 0.0 0.000 0.025 0.025 2 0 no 0.320 0 0
1 103 ASN QD 79 no 100.0 0.0 0.000 0.012 0.012 4 2 no 0.232 0 0
1 105 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LYS QD 113 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.143 0 0
1 106 GLY QA 58 no 80.0 99.8 0.050 0.050 0.000 5 0 no 0.029 0 0
1 107 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LYS QB 47 no 100.0 100.0 2.236 2.236 0.000 6 0 no 0.036 0 0
1 111 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QB 32 no 100.0 99.6 1.427 1.432 0.005 8 0 no 0.181 0 0
1 119 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QB 69 no 100.0 99.3 1.020 1.028 0.007 4 0 no 0.130 0 0
1 125 LEU QD 10 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.121 0 0
1 126 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 24 4 no 0.097 0 0
1 127 LEU QB 57 no 50.0 62.3 0.044 0.070 0.027 5 0 no 0.370 0 0
1 127 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 131 GLY QA 24 no 100.0 99.9 1.102 1.103 0.001 11 5 no 0.094 0 0
1 133 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 133 GLN QE 17 no 100.0 0.0 0.000 0.023 0.023 14 8 no 0.197 0 0
1 133 GLN QG 7 no 100.0 97.4 1.108 1.137 0.029 18 3 no 0.258 0 0
1 134 PHE QB 26 no 100.0 99.8 1.491 1.494 0.003 10 0 no 0.084 0 0
1 137 CYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 ASP QB 11 no 100.0 98.8 1.074 1.087 0.013 16 2 no 0.189 0 0
1 143 GLU QB 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.149 0 0
1 143 GLU QG 106 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.247 0 0
1 146 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 150 SER QB 41 no 100.0 99.9 0.617 0.618 0.001 7 0 no 0.073 0 0
1 152 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 ARG QD 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 152 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 156 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 159 GLN QB 86 no 100.0 99.9 2.003 2.004 0.001 3 0 no 0.097 0 0
1 159 GLN QE 20 no 100.0 98.1 3.122 3.183 0.061 12 0 no 0.299 0 0
1 159 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 TRP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 164 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 164 ASN QD 9 no 100.0 97.4 2.683 2.756 0.073 18 6 no 0.428 0 0
1 166 SER QB 99 no 100.0 0.0 0.000 0.018 0.018 2 0 no 0.217 0 0
1 167 LEU QB 63 no 100.0 100.0 0.723 0.723 0.000 4 0 no 0.000 0 0
1 167 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 170 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 174 LEU QB 56 no 100.0 100.0 0.085 0.085 0.000 5 0 no 0.000 0 0
1 174 LEU QD 4 no 100.0 99.9 0.186 0.186 0.000 21 0 no 0.033 0 0
1 175 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 175 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 176 LYS QE 29 no 100.0 0.0 0.000 0.012 0.012 10 4 no 0.205 0 0
1 176 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 178 HIS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 179 GLN QB 40 no 70.0 92.7 0.371 0.400 0.029 7 0 no 0.295 0 0
1 179 GLN QG 15 no 40.0 94.5 0.343 0.363 0.020 14 2 no 0.288 0 0
1 180 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 180 LEU QD 13 no 0.0 0.0 0.000 0.026 0.026 16 12 no 0.198 0 0
1 181 LEU QB 62 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.116 0 0
1 181 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 182 PRO QD 61 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.117 0 0
1 183 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 186 PHE QB 85 no 100.0 99.9 0.900 0.901 0.001 3 0 no 0.080 0 0
1 190 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 191 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 194 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 195 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 196 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 200 PHE QB 60 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.186 0 0
1 202 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 206 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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