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 |
|
|
636786 |
6gcj   |
19782 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gcj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_Stereo_assign_list.Swap_count 35
_Stereo_assign_list.Swap_percentage 20.3
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 15.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 29.716
_Stereo_assign_list.Total_e_high_states 105.846
_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 VAL QG 46 no 90.0 0.2 0.002 0.767 0.765 14 6 yes 1.588 1 3
1 2 ARG QB 20 no 100.0 100.0 0.005 0.005 0.000 20 9 no 0.172 0 0
1 2 ARG QD 51 no 40.0 74.1 0.161 0.217 0.056 14 10 no 0.580 0 1
1 2 ARG QG 16 no 100.0 0.0 0.000 0.000 0.000 21 11 no 0.000 0 0
1 2 ARG QH1 53 no 20.0 15.0 0.004 0.024 0.020 14 13 no 0.277 0 0
1 2 ARG QH2 121 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 3 PHE QB 72 yes 100.0 98.3 0.427 0.435 0.008 11 2 no 0.000 0 0
1 4 PRO QB 101 no 100.0 92.0 0.078 0.085 0.007 9 7 no 0.177 0 0
1 4 PRO QD 80 yes 100.0 84.5 0.315 0.373 0.058 11 5 no 0.000 0 0
1 4 PRO QG 172 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 VAL QG 9 no 100.0 97.6 4.079 4.179 0.101 24 11 no 0.177 0 0
1 6 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 6 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 7 ASP QB 67 no 80.0 34.4 0.003 0.008 0.005 12 6 no 0.124 0 0
1 8 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 9 ILE QG 58 no 100.0 100.0 0.030 0.030 0.000 12 2 no 0.228 0 0
1 11 VAL QG 1 no 90.0 83.1 10.196 12.271 2.075 30 13 yes 1.756 3 7
1 12 LYS QB 66 yes 100.0 91.2 0.216 0.237 0.021 12 6 no 0.177 0 0
1 12 LYS QD 171 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 LYS QE 140 no 50.0 8.8 0.014 0.163 0.149 4 4 no 0.181 0 0
1 12 LYS QG 128 no 80.0 57.5 0.094 0.163 0.069 6 3 yes 1.010 1 3
1 13 GLN QB 10 yes 100.0 100.0 0.435 0.435 0.000 24 12 no 0.000 0 0
1 13 GLN QE 79 no 100.0 81.9 0.045 0.055 0.010 11 5 no 0.702 0 1
1 13 GLN QG 119 yes 100.0 100.0 0.224 0.224 0.000 7 5 no 0.000 0 0
1 16 GLU QB 77 no 100.0 100.0 0.074 0.074 0.000 11 4 no 0.293 0 0
1 16 GLU QG 39 no 50.0 68.3 0.027 0.040 0.013 15 7 no 0.624 0 1
1 17 LYS QB 8 yes 100.0 83.7 0.612 0.732 0.119 24 6 no 0.873 0 2
1 17 LYS QE 157 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 LYS QG 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 CYS QB 136 no 20.0 100.0 0.014 0.014 0.000 4 1 no 0.000 0 0
1 19 GLY QA 71 no 10.0 82.0 0.004 0.005 0.001 11 2 no 0.092 0 0
1 20 ASP QB 82 no 60.0 91.1 0.010 0.011 0.001 11 6 no 0.090 0 0
1 21 GLN QB 76 no 100.0 100.0 0.038 0.038 0.000 11 4 no 0.274 0 0
1 21 GLN QE 141 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 21 GLN QG 120 no 70.0 87.1 0.291 0.334 0.043 7 6 yes 1.477 1 3
1 23 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 23 GLN QE 85 no 40.0 98.4 0.231 0.234 0.004 11 10 no 0.192 0 0
1 23 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 24 LEU QB 78 no 80.0 97.8 0.027 0.028 0.001 11 5 no 0.201 0 0
1 24 LEU QD 35 no 60.0 50.6 0.599 1.183 0.584 15 6 yes 1.049 1 10
1 25 SER QB 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 CYS QB 28 yes 100.0 98.6 0.267 0.271 0.004 17 6 no 0.176 0 0
1 27 CYS QB 19 no 100.0 100.0 0.001 0.001 0.000 20 8 no 0.093 0 0
1 28 ASN QB 43 yes 100.0 100.0 1.549 1.549 0.000 15 12 no 0.000 0 0
1 28 ASN QD 52 no 90.0 26.2 0.003 0.010 0.007 14 13 no 0.000 0 0
1 29 LYS QB 17 yes 100.0 100.0 0.160 0.160 0.000 21 12 no 0.000 0 0
1 29 LYS QD 148 no 100.0 100.0 0.028 0.028 0.000 3 3 no 0.396 0 0
1 29 LYS QE 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 LYS QG 139 yes 100.0 100.0 0.118 0.118 0.000 4 3 no 0.000 0 0
1 32 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 34 GLY QA 133 yes 100.0 78.9 0.197 0.250 0.053 5 3 no 0.601 0 1
1 35 ASP QB 113 yes 100.0 100.0 0.117 0.117 0.000 7 1 no 0.000 0 0
1 36 VAL QG 26 no 100.0 97.3 6.015 6.180 0.165 18 7 no 0.601 0 1
1 38 ASP QB 170 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 ILE QG 25 yes 100.0 100.0 0.147 0.147 0.000 18 7 no 0.000 0 0
1 40 ASP QB 24 yes 90.0 98.0 1.633 1.665 0.033 18 4 no 0.572 0 1
1 41 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 41 GLU QG 34 yes 90.0 49.6 0.154 0.310 0.156 15 6 no 0.734 0 2
1 42 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 43 ILE QG 45 no 100.0 100.0 0.078 0.078 0.000 14 6 no 0.310 0 0
1 44 LEU QB 18 yes 90.0 96.2 0.736 0.765 0.029 20 8 no 0.519 0 1
1 44 LEU QD 15 no 90.0 85.5 1.908 2.233 0.324 22 14 yes 1.321 1 1
1 46 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 48 LEU QB 48 yes 90.0 100.0 0.405 0.405 0.000 14 7 no 0.000 0 0
1 48 LEU QD 4 no 80.0 85.7 9.173 10.700 1.527 29 17 yes 1.457 5 10
1 49 LYS QB 132 yes 100.0 80.0 2.128 2.660 0.532 5 3 no 0.425 0 0
1 49 LYS QG 155 yes 100.0 94.8 1.006 1.061 0.055 2 1 no 0.541 0 1
1 50 ASN QB 162 no 100.0 100.0 0.033 0.033 0.000 1 0 no 0.227 0 0
1 50 ASN QD 127 no 30.0 27.1 0.847 3.123 2.276 6 3 yes 1.836 4 5
1 51 LEU QB 47 no 90.0 49.3 0.059 0.120 0.061 14 7 no 0.135 0 0
1 51 LEU QD 29 no 50.0 12.7 0.193 1.516 1.323 17 10 yes 1.520 5 8
1 52 ILE QG 38 yes 100.0 100.0 0.195 0.195 0.000 15 7 no 0.000 0 0
1 53 GLY QA 118 yes 100.0 78.7 2.002 2.542 0.541 7 5 yes 1.621 2 3
1 54 GLY QA 102 no 100.0 100.0 0.022 0.022 0.000 9 8 no 0.168 0 0
1 55 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 56 SER QB 169 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 GLY QA 86 yes 100.0 99.3 0.277 0.279 0.002 10 2 no 0.140 0 0
1 59 GLU QB 44 no 90.0 86.7 0.049 0.056 0.007 14 4 no 0.269 0 0
1 60 GLY QA 55 no 100.0 100.0 0.032 0.032 0.000 13 2 no 0.322 0 0
1 61 LEU QB 56 no 40.0 99.1 0.012 0.013 0.000 13 4 no 0.034 0 0
1 61 LEU QD 11 no 70.0 83.1 1.250 1.504 0.254 23 11 yes 1.128 1 3
1 62 GLY QA 60 no 100.0 100.0 0.013 0.013 0.000 12 3 no 0.305 0 0
1 63 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 63 LEU QD 2 no 50.0 0.6 0.014 2.366 2.352 30 17 yes 1.891 5 12
1 64 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 65 ASN QB 7 yes 100.0 97.9 1.289 1.317 0.028 25 17 no 0.396 0 0
1 65 ASN QD 13 no 100.0 57.2 3.003 5.251 2.247 23 17 yes 1.835 4 7
1 66 GLN QB 22 no 90.0 67.4 0.131 0.194 0.063 20 12 no 0.222 0 0
1 66 GLN QE 90 no 30.0 100.0 0.002 0.002 0.000 10 8 no 0.000 0 0
1 66 GLN QG 3 yes 80.0 58.6 0.287 0.489 0.202 30 26 no 0.396 0 0
1 67 CYS QB 54 no 10.0 99.2 0.019 0.019 0.000 13 0 no 0.039 0 0
1 68 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 69 LYS QB 130 no 50.0 2.7 0.001 0.025 0.024 6 4 no 0.243 0 0
1 69 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 70 LEU QB 42 no 100.0 100.0 0.024 0.024 0.000 15 8 no 0.192 0 0
1 70 LEU QD 5 no 100.0 52.6 0.474 0.901 0.427 27 19 no 0.176 0 0
1 71 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 72 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 72 LEU QD 109 yes 80.0 31.2 0.257 0.824 0.568 8 6 yes 2.015 1 4
1 73 GLN QB 115 no 80.0 61.8 0.085 0.137 0.052 7 4 no 0.532 0 3
1 74 ILE QG 104 no 10.0 17.3 0.003 0.019 0.016 8 1 no 0.268 0 0
1 75 PRO QB 50 yes 90.0 74.4 0.685 0.921 0.236 14 9 yes 1.121 1 3
1 75 PRO QD 129 no 100.0 100.0 0.068 0.068 0.000 6 4 no 0.405 0 0
1 75 PRO QG 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 ILE QG 87 no 30.0 15.6 0.024 0.153 0.129 10 7 no 0.420 0 0
1 77 ILE QG 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 79 ILE QG 137 no 20.0 43.7 0.001 0.002 0.001 4 2 no 0.108 0 0
1 80 PRO QB 89 no 100.0 52.8 0.033 0.062 0.029 10 8 no 0.320 0 0
1 80 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 81 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 82 GLN QB 106 no 90.0 32.4 0.004 0.013 0.009 8 4 no 0.236 0 0
1 82 GLN QE 107 no 30.0 92.3 0.030 0.033 0.003 8 5 no 0.152 0 0
1 82 GLN QG 153 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 83 ASP QB 99 no 40.0 19.7 0.221 1.121 0.900 9 5 yes 2.406 2 4
1 84 LEU QB 98 no 100.0 100.0 0.019 0.019 0.000 9 5 no 0.142 0 0
1 84 LEU QD 12 no 30.0 55.7 0.048 0.086 0.038 23 17 no 0.433 0 0
1 85 VAL QG 6 no 90.0 91.7 3.855 4.202 0.347 26 14 yes 1.175 1 3
1 86 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 86 ASN QD 21 no 100.0 86.7 0.082 0.095 0.013 20 12 no 0.000 0 0
1 87 GLN QB 114 no 100.0 100.0 0.005 0.005 0.000 7 3 no 0.109 0 0
1 87 GLN QE 100 no 20.0 62.1 1.779 2.864 1.085 9 6 no 0.735 0 1
1 87 GLN QG 131 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 88 LYS QB 27 yes 80.0 65.1 1.387 2.130 0.743 18 10 yes 1.224 2 2
1 88 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 88 LYS QE 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 88 LYS QG 126 no 70.0 30.4 0.917 3.020 2.103 6 2 yes 3.453 6 12
1 89 CYS QB 14 yes 100.0 99.4 0.362 0.364 0.002 22 12 no 0.219 0 0
1 90 LYS QB 59 no 10.0 99.2 0.005 0.005 0.000 12 3 no 0.020 0 0
1 90 LYS QD 147 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 90 LYS QG 159 no 10.0 81.9 0.015 0.018 0.003 1 0 no 0.147 0 0
1 91 GLN QB 95 yes 100.0 100.0 0.101 0.101 0.000 9 4 no 0.000 0 0
1 91 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 91 GLN QG 146 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 92 ASN QB 37 no 10.0 100.0 0.005 0.005 0.000 15 7 no 0.000 0 0
1 92 ASN QD 63 no 10.0 100.0 0.011 0.011 0.000 12 4 no 0.000 0 0
1 93 ILE QG 62 no 70.0 58.6 0.131 0.224 0.093 12 4 yes 0.570 0 7
1 95 CYS QB 110 yes 100.0 82.1 0.846 1.029 0.184 7 1 yes 1.293 1 1
1 96 CYS QB 69 no 100.0 100.0 0.009 0.009 0.000 11 1 no 0.174 0 0
1 97 GLN QB 36 no 40.0 69.7 0.224 0.321 0.097 15 7 no 0.000 0 0
1 97 GLN QE 108 yes 100.0 72.9 0.180 0.247 0.067 8 6 no 0.819 0 1
1 97 GLN QG 142 no 30.0 23.9 0.013 0.053 0.040 3 2 no 0.487 0 0
1 98 ASN QD 122 no 10.0 94.0 0.004 0.005 0.000 6 1 no 0.053 0 0
1 99 SER QB 145 no 100.0 99.9 0.067 0.067 0.000 3 3 no 0.819 0 1
1 100 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 100 PRO QG 168 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 101 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 102 ASP QB 135 no 60.0 94.9 0.063 0.066 0.003 4 1 no 0.140 0 0
1 104 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 105 GLY QA 65 no 50.0 23.1 0.076 0.328 0.252 12 6 no 0.794 0 3
1 106 SER QB 167 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 107 LEU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 107 LEU QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ILE QG 81 no 80.0 30.7 0.094 0.307 0.213 11 6 no 0.794 0 2
1 109 GLY QA 41 yes 90.0 49.4 1.040 2.105 1.065 15 8 yes 1.338 2 4
1 110 LEU QB 64 yes 100.0 100.0 0.316 0.316 0.000 12 5 no 0.000 0 0
1 110 LEU QD 83 no 90.0 98.4 0.099 0.100 0.002 11 8 no 0.369 0 0
1 111 GLY QA 32 yes 100.0 41.5 1.424 3.428 2.004 16 9 yes 1.660 7 14
1 112 LEU QB 149 no 20.0 67.4 0.000 0.000 0.000 2 0 no 0.010 0 0
1 112 LEU QD 84 no 70.0 60.0 1.375 2.293 0.918 11 9 yes 1.239 7 14
1 113 PRO QB 117 no 50.0 24.1 0.318 1.320 1.003 7 5 yes 1.107 3 5
1 113 PRO QD 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 113 PRO QG 144 no 20.0 100.0 0.002 0.002 0.000 3 3 no 0.000 0 0
1 114 CYS QB 33 yes 100.0 100.0 0.443 0.443 0.000 15 5 no 0.000 0 0
1 115 ILE QG 49 no 100.0 52.1 0.000 0.000 0.000 14 8 no 0.068 0 0
1 117 LEU QB 75 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.035 0 0
1 117 LEU QD 40 no 70.0 53.8 0.779 1.447 0.668 15 8 yes 1.183 1 10
1 118 GLY QA 151 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.002 0 0
1 119 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 120 ILE QG 31 no 20.0 99.6 0.172 0.173 0.001 16 4 no 0.044 0 0
1 121 LEU QB 166 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 121 LEU QD 74 no 90.0 99.3 4.148 4.177 0.029 11 4 no 0.535 0 1
stop_
save_
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