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 |
|
|
640769 |
6ob1   |
30590 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ob1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.794
_Stereo_assign_list.Total_e_high_states 4.313
_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 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 MET QG 50 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.136 0 0
1 3 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 GLN QE 168 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.200 0 0
1 3 GLN QG 104 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.235 0 0
1 5 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 102 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.256 0 0
1 16 LEU QD 20 no 100.0 0.0 0.000 0.095 0.095 8 0 no 0.368 0 0
1 17 GLU QB 101 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.325 0 0
1 18 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 GLU QB 59 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.308 0 0
1 19 GLU QG 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.060 0 0
1 20 PRO QD 15 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.104 0 0
1 20 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 SER QB 48 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.206 0 0
1 22 ASP QB 58 no 100.0 0.0 0.000 0.033 0.033 6 4 no 0.440 0 0
1 26 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASN QD 110 no 100.0 0.0 0.000 0.027 0.027 4 4 no 0.440 0 0
1 27 VAL QG 97 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.076 0 0
1 30 LYS QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 33 ASP QB 46 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.154 0 0
1 35 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 37 ILE QG 166 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.266 0 0
1 39 PRO QB 165 no 100.0 0.0 0.000 0.042 0.042 2 0 no 0.306 0 0
1 39 PRO QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QE 163 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.213 0 0
1 45 ILE QG 172 no 95.0 75.8 0.001 0.001 0.000 1 0 no 0.085 0 0
1 46 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.072 0 0
1 46 PHE QD 171 no 80.0 100.0 0.255 0.255 0.000 1 0 no 0.000 0 0
1 48 GLY QA 112 no 20.0 94.9 0.046 0.048 0.002 3 3 no 0.146 0 0
1 51 LEU QB 162 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 51 LEU QD 1 no 0.0 0.0 0.000 0.085 0.085 20 4 no 0.373 0 0
1 52 GLU QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 55 ARG QD 159 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.149 0 0
1 55 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 57 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LEU QD 11 no 90.0 0.0 0.000 0.056 0.056 10 0 no 0.449 0 0
1 58 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 59 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 60 TYR QB 44 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.117 0 0
1 61 ASN QB 158 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.156 0 0
1 62 ILE QG 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 64 LYS QB 91 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.243 0 0
1 65 GLU QB 90 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.179 0 0
1 66 SER QB 43 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.158 0 0
1 68 LEU QD 42 no 95.0 0.0 0.000 0.123 0.123 6 0 no 0.593 0 3
1 70 LEU QD 19 no 0.0 0.0 0.000 0.025 0.025 8 0 no 0.226 0 0
1 71 LEU QB 170 no 20.0 51.3 0.006 0.011 0.006 1 0 no 0.254 0 0
1 71 LEU QD 60 no 40.0 50.3 0.029 0.058 0.029 5 0 no 0.311 0 0
1 72 LEU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QB 111 no 60.0 93.3 0.162 0.174 0.012 3 0 no 0.243 0 0
1 74 LEU QD 24 no 35.0 45.1 0.053 0.118 0.065 7 0 no 0.381 0 0
2 2 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 2 MET QG 41 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.137 0 0
2 3 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 3 GLN QE 155 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.234 0 0
2 3 GLN QG 87 no 0.0 0.0 0.000 0.016 0.016 4 0 no 0.241 0 0
2 5 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 VAL QG 23 no 100.0 0.0 0.000 0.067 0.067 8 4 no 0.953 0 1
2 11 TRP QB 154 no 0.0 0.0 0.000 0.047 0.047 2 0 no 0.299 0 0
2 16 LEU QD 18 no 100.0 0.0 0.000 0.127 0.127 8 0 no 0.445 0 0
2 17 GLU QB 85 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.406 0 0
2 18 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 19 GLU QB 56 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.459 0 0
2 19 GLU QG 84 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
2 20 PRO QD 14 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.121 0 0
2 20 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 21 SER QB 39 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.192 0 0
2 22 ASP QB 55 no 100.0 0.0 0.000 0.020 0.020 6 4 no 0.230 0 0
2 26 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 26 ASN QD 109 no 100.0 0.0 0.000 0.010 0.010 4 4 no 0.230 0 0
2 27 VAL QG 81 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.068 0 0
2 30 LYS QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 32 GLN QB 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
2 33 ASP QB 37 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.180 0 0
2 35 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
2 37 ILE QG 152 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.180 0 0
2 39 PRO QB 151 no 100.0 0.0 0.000 0.033 0.033 2 0 no 0.313 0 0
2 39 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 GLN QE 149 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.304 0 0
2 46 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 46 PHE QD 169 no 80.0 98.4 0.412 0.419 0.007 1 0 no 0.254 0 0
2 51 LEU QB 148 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.183 0 0
2 51 LEU QD 4 no 100.0 0.0 0.000 0.033 0.033 14 4 no 0.382 0 0
2 52 GLU QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 ARG QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 ARG QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 ARG QG 79 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.151 0 0
2 57 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 57 LEU QD 10 no 10.0 0.0 0.000 0.087 0.087 10 0 no 0.321 0 0
2 58 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
2 59 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
2 60 TYR QB 35 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.086 0 0
2 61 ASN QB 144 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.136 0 0
2 62 ILE QG 76 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.146 0 0
2 64 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 65 GLU QB 74 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.316 0 0
2 66 SER QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0
2 68 LEU QD 33 no 90.0 0.0 0.000 0.129 0.129 6 0 yes 1.168 1 1
2 70 LEU QD 17 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.258 0 0
2 72 LEU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 LEU QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 74 LEU QD 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
3 13 ASP QB 141 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.211 0 0
3 19 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 19 LEU QD 6 no 100.0 0.0 0.000 0.052 0.052 12 4 no 0.398 0 0
3 20 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 20 LEU QD 71 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.283 0 0
3 21 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 21 LEU QD 9 no 60.0 87.0 0.219 0.251 0.033 11 3 no 0.330 0 0
3 25 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 27 GLN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 27 GLN QE 69 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.174 0 0
3 27 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
3 29 MET QB 67 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.221 0 0
3 30 LEU QD 53 no 100.0 0.0 0.000 0.024 0.024 6 4 no 0.288 0 0
3 32 ASN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 33 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 33 LEU QD 5 no 100.0 51.4 0.337 0.654 0.318 13 4 no 0.953 0 6
3 36 LEU QD 32 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.335 0 0
3 38 LEU QD 22 no 100.0 0.0 0.000 0.120 0.120 8 4 no 0.469 0 0
3 42 TYR QB 66 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.274 0 0
3 43 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 45 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 45 LEU QD 3 no 100.0 0.0 0.000 0.034 0.034 14 4 no 0.307 0 0
3 46 ARG QG 31 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.105 0 0
3 48 PHE QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 49 VAL QG 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.132 0 0
3 50 VAL QG 133 no 100.0 0.0 0.000 0.043 0.043 2 0 no 0.329 0 0
3 52 GLY QA 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.037 0 0
3 53 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
3 53 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
3 55 LEU QD 52 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.157 0 0
3 58 ILE QG 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.151 0 0
3 60 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
3 60 LEU QD 27 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.256 0 0
3 61 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 61 GLN QE 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 62 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 63 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 63 LEU QD 12 no 5.0 0.0 0.000 0.037 0.037 10 4 no 0.307 0 0
3 64 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 64 GLN QG 64 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.324 0 0
3 66 TYR QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 67 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
3 67 LEU QD 2 no 95.0 0.0 0.000 0.191 0.191 16 4 no 0.469 0 0
3 68 GLN QE 125 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.156 0 0
3 69 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 69 LYS QG 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.160 0 0
3 70 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 70 LYS QE 122 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.195 0 0
3 70 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
3 71 VAL QG 21 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.169 0 0
3 72 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 73 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
3 74 GLN QE 119 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.298 0 0
3 76 LEU QD 8 no 100.0 0.0 0.000 0.096 0.096 12 8 no 0.755 0 1
3 77 VAL QG 61 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.235 0 0
3 78 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
3 79 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 81 GLY QA 117 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.136 0 0
3 82 VAL QG 16 no 100.0 0.0 0.000 0.070 0.070 8 0 no 0.450 0 0
3 83 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
3 84 ARG QB 25 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.162 0 0
3 84 ARG QG 116 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.285 0 0
3 85 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 85 LEU QD 7 no 100.0 0.0 0.000 0.138 0.138 12 8 no 0.755 0 1
3 86 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 87 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
stop_
save_
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