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 |
|
|
406836 |
1xsb   |
6330 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xsb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_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 39
_Stereo_assign_list.Total_e_low_states 1.619
_Stereo_assign_list.Total_e_high_states 502.970
_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 QB 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 SER QB 163 no 2.6 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 MET QB 149 no 10.3 96.6 0.003 0.003 0.000 2 0 no 0.033 0 0
1 8 LEU QD 21 no 100.0 99.6 18.138 18.214 0.076 20 7 no 0.277 0 0
1 9 ARG QB 77 no 97.4 99.7 0.296 0.297 0.001 6 4 no 0.072 0 0
1 9 ARG QG 108 no 100.0 100.0 1.178 1.179 0.000 4 2 no 0.098 0 0
1 11 CYS QB 24 no 100.0 100.0 0.000 0.000 0.000 13 1 no 0.045 0 0
1 13 LEU QD 15 no 100.0 99.9 26.917 26.937 0.019 27 5 no 0.168 0 0
1 15 ILE QG 57 no 100.0 100.0 1.315 1.316 0.000 7 3 no 0.054 0 0
1 16 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 18 ARG QB 102 no 100.0 100.0 1.237 1.237 0.000 4 0 no 0.074 0 0
1 18 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QD 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 PRO QB 100 no 92.3 98.9 0.590 0.596 0.007 4 0 no 0.185 0 0
1 22 PRO QD 46 no 92.3 79.7 0.001 0.001 0.000 8 0 no 0.072 0 0
1 22 PRO QG 99 no 100.0 99.9 0.200 0.200 0.000 4 0 no 0.048 0 0
1 23 LYS QB 98 no 66.7 98.0 0.122 0.124 0.002 4 0 no 0.112 0 0
1 23 LYS QG 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ASN QB 123 no 97.4 99.5 0.904 0.909 0.005 3 0 no 0.156 0 0
1 26 ASN QD 160 no 15.4 100.0 0.021 0.021 0.000 1 0 no 0.018 0 0
1 27 ASN QB 122 no 25.6 100.0 0.022 0.022 0.000 3 0 no 0.000 0 0
1 29 ILE QG 126 no 100.0 95.5 0.237 0.249 0.011 3 1 no 0.153 0 0
1 31 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 32 LEU QB 86 no 100.0 100.0 0.038 0.038 0.000 5 2 no 0.259 0 0
1 32 LEU QD 2 no 100.0 99.9 24.031 24.044 0.013 41 10 no 0.129 0 0
1 33 LEU QB 78 no 7.7 83.7 0.007 0.009 0.001 6 5 no 0.086 0 0
1 33 LEU QD 14 no 100.0 100.0 15.902 15.904 0.002 28 12 no 0.068 0 0
1 34 LEU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 5 no 100.0 100.0 27.695 27.699 0.004 36 17 no 0.094 0 0
1 35 GLN QB 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 SER QB 31 no 64.1 99.7 0.050 0.050 0.000 11 7 no 0.039 0 0
1 38 ASP QB 147 no 41.0 52.7 0.003 0.005 0.002 2 0 no 0.092 0 0
1 39 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 ILE QG 158 no 7.7 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 41 HIS QB 146 no 2.6 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 HIS QB 97 no 7.7 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 43 TRP QB 89 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 45 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 46 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 PRO QG 30 no 100.0 100.0 1.477 1.478 0.000 11 3 no 0.053 0 0
1 47 LYS QB 125 no 71.8 99.9 0.674 0.675 0.001 3 1 no 0.085 0 0
1 47 LYS QD 127 no 15.4 63.2 0.001 0.002 0.001 3 2 no 0.092 0 0
1 47 LYS QE 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 47 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLY QA 143 no 41.0 100.0 0.146 0.146 0.000 2 0 no 0.000 0 0
1 50 VAL QG 16 no 100.0 99.9 22.690 22.705 0.015 24 11 no 0.144 0 0
1 51 GLU QB 63 no 10.3 83.0 0.355 0.428 0.073 7 7 no 0.272 0 0
1 51 GLU QG 111 no 10.3 96.2 0.033 0.034 0.001 4 4 no 0.106 0 0
1 52 PRO QB 142 no 10.3 10.1 0.001 0.007 0.006 2 0 no 0.247 0 0
1 52 PRO QD 36 no 100.0 95.4 1.136 1.191 0.055 10 8 no 0.272 0 0
1 52 PRO QG 141 no 100.0 17.2 0.000 0.001 0.001 2 0 no 0.074 0 0
1 54 GLU QB 74 no 100.0 87.7 0.064 0.073 0.009 6 3 no 0.144 0 0
1 54 GLU QG 61 no 100.0 98.2 1.299 1.323 0.024 7 5 no 0.200 0 0
1 55 ASP QB 26 no 100.0 94.7 1.621 1.712 0.091 13 8 no 0.277 0 0
1 56 ASP QB 45 no 5.1 97.0 0.004 0.004 0.000 8 0 no 0.069 0 0
1 57 LEU QB 140 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.067 0 0
1 57 LEU QD 13 no 100.0 100.0 10.131 10.135 0.004 30 6 no 0.090 0 0
1 58 GLU QB 41 no 100.0 92.6 0.165 0.179 0.013 9 4 no 0.193 0 0
1 58 GLU QG 53 no 100.0 99.2 2.649 2.670 0.021 8 7 no 0.194 0 0
1 61 LEU QB 105 no 100.0 100.0 0.019 0.019 0.000 4 1 no 0.190 0 0
1 61 LEU QD 19 no 100.0 99.9 18.095 18.117 0.022 21 9 no 0.274 0 0
1 62 ARG QB 104 no 100.0 99.1 0.721 0.727 0.007 4 1 no 0.274 0 0
1 62 ARG QG 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 GLU QB 96 no 100.0 99.8 0.318 0.319 0.000 4 0 no 0.039 0 0
1 66 GLU QG 156 no 97.4 99.9 0.686 0.687 0.001 1 0 no 0.077 0 0
1 67 GLU QB 128 no 100.0 100.0 0.000 0.000 0.000 3 3 no 0.028 0 0
1 67 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 70 ILE QG 59 no 100.0 98.3 0.879 0.894 0.015 7 4 no 0.207 0 0
1 71 GLU QB 69 no 100.0 93.7 0.218 0.233 0.015 6 1 no 0.240 0 0
1 73 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 GLN QB 68 no 7.7 97.4 0.014 0.014 0.000 6 1 no 0.049 0 0
1 74 GLN QE 152 no 35.9 100.0 0.155 0.155 0.000 2 2 no 0.038 0 0
1 74 GLN QG 95 no 7.7 96.0 0.012 0.013 0.001 4 0 no 0.075 0 0
1 75 LEU QB 33 no 100.0 97.0 0.253 0.260 0.008 10 0 no 0.141 0 0
1 75 LEU QD 8 no 100.0 99.8 35.448 35.519 0.070 33 7 no 0.211 0 0
1 77 ILE QG 151 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 ILE QG 73 no 100.0 80.7 0.127 0.158 0.030 6 3 no 0.168 0 0
1 79 GLU QB 120 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.080 0 0
1 79 GLU QG 65 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 80 GLY QA 94 no 5.1 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 82 LYS QB 139 no 100.0 94.3 0.481 0.510 0.029 2 0 no 0.277 0 0
1 82 LYS QE 54 no 100.0 99.7 1.330 1.334 0.004 7 0 no 0.127 0 0
1 82 LYS QG 64 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.080 0 0
1 83 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 ARG QD 103 no 46.2 99.8 0.170 0.171 0.000 4 1 no 0.053 0 0
1 83 ARG QG 93 no 79.5 99.7 0.224 0.225 0.001 4 0 no 0.071 0 0
1 84 GLU QB 56 no 97.4 98.9 0.398 0.402 0.005 7 2 no 0.204 0 0
1 84 GLU QG 23 no 100.0 98.9 2.162 2.186 0.023 14 5 no 0.213 0 0
1 85 LEU QB 85 no 100.0 100.0 0.690 0.690 0.000 5 1 no 0.000 0 0
1 85 LEU QD 10 no 100.0 99.9 23.397 23.422 0.024 33 10 no 0.144 0 0
1 86 ASN QD 88 no 7.7 50.3 0.003 0.005 0.003 5 3 no 0.200 0 0
1 87 TYR QB 150 no 100.0 100.0 0.022 0.022 0.000 2 1 no 0.186 0 0
1 88 VAL QG 20 no 100.0 99.8 13.827 13.852 0.025 20 4 no 0.250 0 0
1 90 ARG QB 118 no 46.2 100.0 0.201 0.201 0.000 3 0 no 0.000 0 0
1 90 ARG QG 138 no 59.0 99.2 0.503 0.507 0.004 2 0 no 0.129 0 0
1 91 ASN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QG 62 no 100.0 98.9 0.819 0.829 0.009 7 6 no 0.222 0 0
1 93 PRO QB 47 no 100.0 78.5 0.224 0.285 0.061 8 1 no 0.266 0 0
1 93 PRO QD 22 no 100.0 92.5 0.559 0.604 0.045 18 6 no 0.250 0 0
1 93 PRO QG 49 no 71.8 72.1 0.213 0.296 0.082 8 2 no 0.277 0 0
1 94 LYS QE 43 no 100.0 88.3 0.138 0.157 0.018 9 5 no 0.230 0 0
1 96 VAL QG 6 no 100.0 100.0 29.523 29.536 0.013 35 8 no 0.230 0 0
1 97 ILE QG 40 no 100.0 99.8 2.940 2.945 0.005 9 4 no 0.109 0 0
1 98 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 TRP QB 55 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 100 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 100 LEU QD 17 no 100.0 100.0 9.718 9.721 0.002 23 3 no 0.104 0 0
1 102 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 103 VAL QG 4 no 100.0 99.7 36.011 36.108 0.097 37 8 no 0.259 0 0
1 104 LYS QB 116 no 2.6 92.0 0.008 0.008 0.001 3 0 no 0.087 0 0
1 104 LYS QD 115 no 89.7 97.8 0.707 0.724 0.016 3 0 no 0.170 0 0
1 105 ASP QB 28 no 100.0 96.3 0.019 0.020 0.001 12 4 no 0.209 0 0
1 106 TYR QB 136 no 87.2 92.5 0.059 0.063 0.005 2 0 no 0.264 0 0
1 107 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 VAL QG 3 no 100.0 99.8 34.292 34.350 0.058 40 13 no 0.206 0 0
1 109 GLU QG 60 no 100.0 99.6 3.908 3.921 0.014 7 5 no 0.198 0 0
1 110 ILE QG 51 no 100.0 100.0 0.083 0.083 0.000 8 3 no 0.000 0 0
1 111 ARG QB 80 no 100.0 97.8 0.157 0.160 0.004 5 0 no 0.118 0 0
1 111 ARG QG 72 no 33.3 93.8 0.491 0.524 0.032 6 3 no 0.234 0 0
1 112 LEU QD 9 no 100.0 99.9 17.082 17.105 0.022 33 10 no 0.149 0 0
1 113 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QG 154 no 23.1 97.9 0.003 0.003 0.000 1 0 no 0.029 0 0
1 116 HIS QB 76 no 5.1 99.1 0.001 0.001 0.000 6 4 no 0.014 0 0
1 117 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 117 GLN QG 71 no 74.4 97.6 0.077 0.079 0.002 6 3 no 0.125 0 0
1 119 TYR QB 35 no 100.0 100.0 0.000 0.000 0.000 10 6 no 0.035 0 0
1 120 ARG QB 29 no 100.0 99.5 0.694 0.697 0.003 12 7 no 0.088 0 0
1 120 ARG QD 25 no 100.0 100.0 0.001 0.001 0.000 13 8 no 0.077 0 0
1 122 LEU QD 1 no 100.0 99.9 21.532 21.550 0.018 44 23 no 0.196 0 0
1 124 LEU QB 133 no 100.0 94.5 0.019 0.020 0.001 2 0 no 0.047 0 0
1 124 LEU QD 7 no 100.0 99.9 9.476 9.490 0.014 34 14 no 0.123 0 0
1 125 GLU QG 124 no 97.4 98.3 1.345 1.369 0.024 3 1 no 0.192 0 0
1 126 GLU QB 39 no 100.0 99.9 0.157 0.157 0.000 9 4 no 0.061 0 0
1 126 GLU QG 32 no 100.0 99.1 3.112 3.139 0.027 11 8 no 0.196 0 0
1 128 CYS QB 27 no 94.9 87.7 0.102 0.116 0.014 12 3 no 0.146 0 0
1 129 GLN QB 132 no 7.7 30.0 0.020 0.068 0.047 2 0 no 0.257 0 0
1 129 GLN QE 110 no 7.7 96.2 0.043 0.044 0.002 4 3 no 0.096 0 0
1 129 GLN QG 91 no 100.0 0.0 0.000 0.039 0.039 4 0 no 0.315 0 0
1 130 LEU QB 58 no 92.3 99.6 0.135 0.135 0.000 7 4 no 0.057 0 0
1 130 LEU QD 11 no 100.0 99.7 4.483 4.495 0.012 32 19 no 0.135 0 0
1 132 GLN QE 114 no 97.4 99.9 1.238 1.239 0.001 3 0 no 0.098 0 0
1 132 GLN QG 37 no 38.5 44.1 0.005 0.012 0.007 9 0 no 0.115 0 0
1 134 LYS QB 70 no 100.0 99.9 1.142 1.143 0.001 6 3 no 0.067 0 0
1 135 GLU QB 38 no 100.0 99.1 1.396 1.409 0.013 9 4 no 0.157 0 0
1 135 GLU QG 42 no 64.1 89.8 0.300 0.334 0.034 9 5 no 0.226 0 0
1 136 MET QG 87 no 100.0 99.2 3.928 3.959 0.030 5 3 no 0.226 0 0
1 137 LYS QB 79 no 100.0 100.0 0.112 0.112 0.000 5 0 no 0.000 0 0
1 137 LYS QD 66 no 100.0 99.6 3.362 3.376 0.013 6 1 no 0.198 0 0
1 137 LYS QG 109 no 59.0 99.4 0.009 0.009 0.000 4 3 no 0.045 0 0
1 140 LEU QB 106 no 100.0 100.0 0.022 0.022 0.000 4 2 no 0.000 0 0
1 140 LEU QD 18 no 100.0 99.9 10.356 10.368 0.012 23 5 no 0.122 0 0
1 141 GLN QB 52 no 100.0 93.2 0.500 0.536 0.036 8 4 no 0.261 0 0
1 141 GLN QE 90 no 100.0 100.0 1.778 1.778 0.000 5 4 no 0.053 0 0
1 141 GLN QG 34 no 100.0 100.0 0.010 0.010 0.000 10 4 no 0.142 0 0
1 142 GLU QG 131 no 2.6 99.5 0.024 0.024 0.000 2 0 no 0.070 0 0
1 145 GLN QB 84 no 100.0 99.4 0.556 0.559 0.003 5 1 no 0.097 0 0
1 145 GLN QG 113 no 100.0 100.0 2.012 2.013 0.001 3 0 no 0.048 0 0
1 146 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 146 PHE QD 153 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.219 0 0
1 147 LEU QB 44 no 100.0 100.0 1.029 1.029 0.000 8 0 no 0.000 0 0
1 147 LEU QD 12 no 100.0 99.9 33.683 33.707 0.025 31 8 no 0.168 0 0
1 150 ILE QG 48 no 100.0 100.0 0.007 0.007 0.000 8 2 no 0.135 0 0
1 151 GLU QB 130 no 43.6 95.7 0.010 0.011 0.000 2 0 no 0.106 0 0
1 151 GLU QG 129 no 30.8 49.3 0.004 0.008 0.004 2 0 no 0.205 0 0
stop_
save_
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