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 |
|
|
634172 |
6nbn   |
30550 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nbn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 13.4
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 10.4
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 16.274
_Stereo_assign_list.Total_e_high_states 263.558
_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 GLU QB 82 no 93.3 89.9 0.011 0.012 0.001 8 0 no 0.326 0 0
1 3 PHE QB 97 no 100.0 100.0 0.024 0.024 0.000 7 0 no 0.000 0 0
1 5 VAL QG 56 yes 100.0 97.4 9.717 9.974 0.256 10 3 yes 1.499 3 5
1 6 SER QB 120 no 70.0 62.3 1.145 1.839 0.694 6 2 yes 2.227 4 7
1 10 ASP QB 53 no 93.3 23.2 0.547 2.358 1.812 10 2 yes 3.562 4 7
1 11 LEU QB 38 no 100.0 100.0 0.349 0.349 0.000 12 3 no 0.000 0 0
1 11 LEU QD 8 no 100.0 99.8 8.323 8.337 0.015 21 3 no 0.498 0 0
1 12 GLN QB 119 yes 93.3 92.8 0.285 0.308 0.022 6 2 no 0.588 0 2
1 12 GLN QE 159 no 6.7 100.0 0.002 0.002 0.000 2 1 no 0.000 0 0
1 12 GLN QG 114 no 83.3 5.6 0.011 0.187 0.177 6 0 no 0.815 0 8
1 13 ARG QB 141 no 10.0 35.8 0.004 0.011 0.007 4 0 no 0.274 0 0
1 13 ARG QD 158 no 46.7 31.1 0.000 0.000 0.000 3 3 no 0.033 0 0
1 13 ARG QG 123 no 63.3 68.9 0.019 0.028 0.009 6 3 no 0.505 0 1
1 14 TYR QB 49 no 86.7 65.9 0.170 0.257 0.088 11 7 no 0.000 0 0
1 15 ARG QB 104 no 3.3 100.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 15 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 17 GLU QB 103 no 86.7 79.6 0.007 0.008 0.002 7 2 no 0.128 0 0
1 17 GLU QG 149 no 63.3 24.2 0.005 0.021 0.016 4 2 no 0.386 0 0
1 18 CYS QB 23 no 100.0 55.9 0.449 0.804 0.355 14 4 no 0.000 0 0
1 19 VAL QG 6 no 100.0 99.2 12.666 12.774 0.108 23 3 no 0.138 0 0
1 20 SER QB 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 LEU QB 46 no 100.0 100.0 0.214 0.214 0.000 11 4 no 0.000 0 0
1 22 LEU QD 5 no 100.0 99.0 18.084 18.268 0.184 25 15 no 0.518 0 1
1 23 ASN QB 118 no 70.0 57.0 0.039 0.069 0.030 6 2 no 0.228 0 0
1 23 ASN QD 161 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 ILE QG 43 yes 100.0 100.0 0.107 0.107 0.000 11 1 no 0.000 0 0
1 25 PRO QB 62 no 100.0 100.0 0.468 0.468 0.000 10 4 no 0.000 0 0
1 25 PRO QD 55 no 100.0 100.0 0.392 0.392 0.000 10 3 no 0.000 0 0
1 25 PRO QG 134 no 100.0 100.0 0.078 0.078 0.000 5 5 no 0.000 0 0
1 27 ASP QB 140 no 63.3 47.3 0.084 0.178 0.094 4 0 no 0.372 0 0
1 28 TYR QB 52 no 100.0 100.0 0.064 0.064 0.000 10 0 no 0.000 0 0
1 29 VAL QG 29 no 100.0 100.0 5.397 5.397 0.000 13 2 no 0.000 0 0
1 30 GLU QB 113 no 90.0 88.7 0.185 0.208 0.023 6 0 no 0.390 0 0
1 30 GLU QG 125 no 90.0 39.1 0.253 0.647 0.394 5 0 yes 2.237 3 5
1 31 LYS QB 90 no 93.3 94.4 0.039 0.041 0.002 8 4 no 0.183 0 0
1 31 LYS QD 79 no 100.0 98.9 0.510 0.515 0.006 9 5 no 0.281 0 0
1 31 LYS QG 84 no 86.7 51.2 0.160 0.311 0.152 8 1 no 0.784 0 8
1 32 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 LYS QB 148 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 LYS QG 106 no 93.3 34.1 0.022 0.063 0.042 7 3 no 0.866 0 2
1 34 LYS QB 139 no 86.7 71.4 0.022 0.031 0.009 4 0 no 0.282 0 0
1 35 TRP QB 96 no 100.0 100.0 0.111 0.111 0.000 7 0 no 0.000 0 0
1 36 GLU QB 107 no 80.0 44.9 0.047 0.105 0.058 7 4 no 0.522 0 1
1 36 GLU QG 117 no 86.7 69.3 0.029 0.042 0.013 6 1 no 0.239 0 0
1 37 PHE QB 144 yes 100.0 100.0 0.853 0.853 0.000 4 1 no 0.000 0 0
1 38 PRO QB 78 yes 96.7 96.4 0.193 0.201 0.007 9 5 no 0.461 0 0
1 38 PRO QD 15 yes 100.0 84.2 0.505 0.600 0.095 17 8 no 0.522 0 1
1 38 PRO QG 108 no 100.0 100.0 0.000 0.000 0.000 7 7 no 0.079 0 0
1 39 GLU QB 112 no 96.7 90.5 0.056 0.062 0.006 6 0 no 0.341 0 0
1 39 GLU QG 153 no 43.3 87.3 0.012 0.014 0.002 3 0 no 0.228 0 0
1 40 ASP QB 131 no 13.3 99.4 0.002 0.002 0.000 5 2 no 0.017 0 0
1 41 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 44 MET QB 72 no 100.0 100.0 0.342 0.342 0.000 9 3 no 0.000 0 0
1 44 MET QG 75 no 90.0 88.8 0.032 0.036 0.004 9 4 no 0.347 0 0
1 45 CYS QB 92 yes 100.0 94.8 0.175 0.185 0.010 8 6 no 0.518 0 1
1 46 TYR QB 54 no 100.0 100.0 0.628 0.628 0.000 10 3 no 0.000 0 0
1 47 ILE QG 36 no 100.0 100.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 48 LYS QB 116 no 96.7 99.4 0.068 0.068 0.000 6 1 no 0.416 0 0
1 48 LYS QE 164 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 LYS QG 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 CYS QB 39 no 100.0 100.0 0.273 0.273 0.000 12 5 no 0.000 0 0
1 50 VAL QG 3 no 93.3 90.8 8.034 8.844 0.810 28 6 yes 1.831 7 21
1 51 PHE QB 61 no 36.7 100.0 0.002 0.002 0.000 10 4 no 0.000 0 0
1 52 ASN QB 71 no 86.7 34.9 0.091 0.261 0.170 9 3 no 0.581 0 9
1 52 ASN QD 102 no 96.7 39.8 0.040 0.101 0.061 7 2 yes 1.326 2 2
1 53 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 54 MET QB 59 no 100.0 100.0 0.153 0.153 0.000 10 4 no 0.000 0 0
1 54 MET QG 14 no 86.7 72.1 0.425 0.589 0.165 17 8 no 0.524 0 4
1 55 GLN QB 91 no 86.7 98.2 0.207 0.211 0.004 8 5 no 0.077 0 0
1 55 GLN QE 155 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 55 GLN QG 132 no 90.0 6.6 0.003 0.052 0.049 5 3 no 0.449 0 0
1 56 LEU QB 64 no 100.0 100.0 0.070 0.070 0.000 10 5 no 0.000 0 0
1 56 LEU QD 1 no 100.0 99.8 24.708 24.762 0.054 31 15 no 0.394 0 0
1 57 PHE QB 37 no 6.7 100.0 0.016 0.016 0.000 12 2 no 0.000 0 0
1 58 ASP QB 47 no 100.0 86.5 4.162 4.813 0.651 11 5 no 0.000 0 0
1 61 GLU QB 87 yes 100.0 97.3 1.280 1.316 0.036 8 3 no 0.587 0 2
1 61 GLU QG 69 no 96.7 84.1 0.024 0.029 0.005 9 2 no 0.000 0 0
1 62 GLY QA 27 no 100.0 28.7 0.044 0.152 0.109 14 6 no 0.487 0 0
1 63 PRO QB 50 no 100.0 74.5 0.136 0.183 0.047 11 8 no 0.092 0 0
1 63 PRO QD 28 no 86.7 41.2 0.247 0.598 0.351 14 10 no 0.553 0 4
1 63 PRO QG 41 yes 93.3 99.9 2.090 2.092 0.002 12 7 no 0.258 0 0
1 64 LEU QB 16 no 83.3 80.3 0.168 0.209 0.041 16 5 no 0.482 0 0
1 64 LEU QD 9 no 83.3 91.3 8.446 9.248 0.802 21 11 no 0.964 0 12
1 65 VAL QG 30 no 93.3 91.6 7.358 8.033 0.674 13 3 yes 1.788 6 8
1 66 ASP QB 138 no 100.0 49.5 0.027 0.054 0.027 4 0 no 0.582 0 5
1 67 ASN QB 34 no 100.0 99.9 0.315 0.315 0.000 13 7 no 0.047 0 0
1 67 ASN QD 124 no 100.0 100.0 0.000 0.000 0.000 6 5 no 0.047 0 0
1 68 LEU QB 22 no 100.0 100.0 0.615 0.615 0.000 14 4 no 0.000 0 0
1 68 LEU QD 18 no 100.0 100.0 12.542 12.542 0.000 15 5 no 0.055 0 0
1 69 VAL QG 10 no 96.7 95.4 13.724 14.391 0.667 19 4 yes 1.841 8 9
1 70 HIS QB 80 no 70.0 98.1 1.041 1.061 0.020 8 0 yes 1.224 14 31
1 71 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 71 GLN QE 133 no 90.0 56.2 0.282 0.502 0.220 5 4 no 0.394 0 0
1 71 GLN QG 122 no 100.0 71.9 0.059 0.082 0.023 6 3 no 0.923 0 1
1 72 LEU QB 33 no 100.0 100.0 0.216 0.216 0.000 13 7 no 0.000 0 0
1 72 LEU QD 2 no 100.0 100.0 21.504 21.504 0.000 30 12 no 0.000 0 0
1 74 HIS QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 ARG QB 45 no 100.0 100.0 0.089 0.089 0.000 11 4 no 0.003 0 0
1 76 ARG QG 115 no 100.0 100.0 0.029 0.029 0.000 6 1 no 0.427 0 0
1 77 ASP QB 130 yes 83.3 37.6 0.817 2.174 1.357 5 2 no 0.832 0 9
1 79 GLU QB 154 no 100.0 100.0 0.305 0.305 0.000 3 1 no 0.000 0 0
1 79 GLU QG 137 no 100.0 100.0 0.039 0.039 0.000 4 0 no 0.000 0 0
1 80 GLU QB 121 no 56.7 94.0 2.218 2.359 0.141 6 3 yes 2.486 7 47
1 80 GLU QG 142 no 50.0 37.8 0.058 0.154 0.096 4 1 no 0.727 0 9
1 81 VAL QG 4 no 100.0 100.0 5.779 5.780 0.002 25 4 no 0.200 0 0
1 82 ARG QB 20 no 100.0 91.5 0.428 0.468 0.040 15 8 no 0.442 0 0
1 82 ARG QD 94 no 13.3 12.5 0.005 0.040 0.035 8 7 no 0.442 0 0
1 82 ARG QG 12 no 100.0 71.4 0.914 1.281 0.366 19 12 yes 1.700 4 4
1 84 GLU QB 129 no 100.0 91.0 0.239 0.263 0.024 5 2 no 0.841 0 1
1 84 GLU QG 99 yes 93.3 95.2 1.252 1.315 0.063 7 1 no 0.669 0 2
1 85 VAL QG 7 no 96.7 96.0 7.950 8.282 0.332 22 2 yes 1.496 4 7
1 86 LEU QB 40 no 100.0 100.0 1.208 1.208 0.000 12 6 no 0.000 0 0
1 86 LEU QD 48 no 100.0 100.0 8.060 8.060 0.000 11 6 no 0.000 0 0
1 87 LYS QG 67 no 93.3 36.2 0.017 0.047 0.030 9 1 no 0.853 0 1
1 88 CYS QB 51 yes 100.0 96.1 0.796 0.828 0.033 10 0 no 0.679 0 2
1 89 VAL QG 26 no 100.0 74.2 5.046 6.796 1.750 14 6 no 0.299 0 0
1 90 ASP QB 101 no 3.3 87.7 0.000 0.000 0.000 7 2 no 0.013 0 0
1 91 LYS QB 100 yes 90.0 52.7 0.299 0.568 0.269 7 2 yes 1.995 3 3
1 91 LYS QG 147 no 73.3 30.8 0.020 0.066 0.046 4 2 no 0.814 0 1
1 92 ASN QB 68 no 6.7 100.0 0.003 0.003 0.000 9 2 no 0.000 0 0
1 92 ASN QD 85 no 16.7 19.6 0.025 0.128 0.103 8 2 yes 1.480 1 3
1 94 ASP QB 152 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 95 ASN QB 74 no 70.0 55.3 0.027 0.048 0.021 9 4 no 0.227 0 0
1 95 ASN QD 151 no 63.3 100.0 0.022 0.022 0.000 4 4 no 0.000 0 0
1 96 ASN QB 77 yes 80.0 80.0 0.186 0.232 0.046 9 5 no 0.430 0 0
1 96 ASN QD 157 no 100.0 100.0 0.008 0.008 0.000 3 3 no 0.220 0 0
1 98 CYS QB 66 no 100.0 100.0 0.021 0.021 0.000 9 1 no 0.000 0 0
1 99 HIS QB 128 no 13.3 5.2 0.001 0.010 0.010 5 2 no 0.322 0 0
1 100 TRP QB 110 no 100.0 100.0 0.024 0.024 0.000 6 0 no 0.000 0 0
1 102 PHE QB 21 no 100.0 100.0 0.057 0.057 0.000 14 3 no 0.000 0 0
1 103 ARG QB 105 no 96.7 33.1 0.000 0.001 0.001 7 3 no 0.125 0 0
1 103 ARG QD 93 no 23.3 64.8 0.005 0.008 0.003 8 7 no 0.283 0 0
1 103 ARG QG 42 no 86.7 95.3 0.096 0.100 0.005 12 9 no 0.809 0 2
1 103 ARG QH1 150 no 80.0 32.9 0.158 0.479 0.321 4 4 yes 2.104 1 2
1 103 ARG QH2 156 yes 100.0 45.9 0.146 0.318 0.172 3 3 yes 1.431 1 1
1 104 GLY QA 83 yes 100.0 98.2 3.566 3.632 0.065 8 1 no 0.000 0 0
1 105 PHE QB 35 no 100.0 100.0 0.000 0.000 0.000 12 1 no 0.021 0 0
1 106 LYS QB 17 yes 96.7 99.3 0.605 0.609 0.004 16 8 no 0.268 0 0
1 106 LYS QD 160 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 106 LYS QG 76 no 93.3 92.7 0.055 0.060 0.004 9 5 no 0.268 0 0
1 107 CYS QB 98 yes 100.0 100.0 0.171 0.171 0.000 7 1 no 0.000 0 0
1 108 PHE QB 13 no 100.0 100.0 0.347 0.347 0.000 17 1 no 0.000 0 0
1 109 GLN QB 32 no 100.0 100.0 0.103 0.103 0.000 13 6 no 0.000 0 0
1 109 GLN QE 89 no 100.0 94.4 0.047 0.049 0.003 8 4 no 0.000 0 0
1 109 GLN QG 70 no 90.0 25.7 0.004 0.014 0.010 9 3 no 0.516 0 1
1 110 LYS QB 88 no 90.0 87.9 0.083 0.094 0.011 8 4 no 0.351 0 0
1 110 LYS QG 44 no 90.0 85.0 0.095 0.112 0.017 11 4 no 0.351 0 0
1 111 ASN QB 73 no 80.0 90.3 0.102 0.113 0.011 9 4 no 0.257 0 0
1 111 ASN QD 146 yes 93.3 78.7 0.248 0.315 0.067 4 2 no 0.781 0 3
1 112 ASN QB 63 yes 100.0 100.0 0.601 0.601 0.000 10 5 no 0.000 0 0
1 112 ASN QD 65 no 3.3 100.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 113 LEU QB 19 no 100.0 100.0 0.268 0.268 0.000 15 6 no 0.000 0 0
1 113 LEU QD 11 no 100.0 99.1 12.929 13.048 0.119 19 8 no 0.577 0 2
1 115 LEU QB 58 yes 100.0 45.2 0.471 1.042 0.571 10 4 no 0.000 0 0
1 115 LEU QD 24 no 100.0 98.1 17.793 18.140 0.347 14 5 no 0.000 0 0
1 116 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 117 LYS QB 86 no 100.0 100.0 0.969 0.969 0.000 8 3 no 0.000 0 0
1 117 LYS QE 57 no 73.3 91.2 0.788 0.864 0.076 10 4 yes 1.009 2 27
1 117 LYS QG 25 no 90.0 41.8 0.007 0.016 0.009 14 6 no 0.222 0 0
1 119 SER QB 145 no 83.3 60.9 0.002 0.003 0.001 4 2 no 0.116 0 0
1 120 ILE QG 136 yes 100.0 100.0 0.478 0.478 0.000 4 0 no 0.000 0 0
1 121 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 122 LYS QB 109 no 53.3 28.8 0.001 0.003 0.002 6 0 no 0.107 0 0
1 123 ASP QB 135 no 16.7 0.5 0.000 0.014 0.013 4 0 no 0.272 0 0
stop_
save_
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