NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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370174 |
1blr   |
4186 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1blr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 4.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 18.718
_Stereo_assign_list.Total_e_high_states 671.137
_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 PRO QB 51 no 100.0 0.0 0.000 0.021 0.021 8 0 no 0.193 0 0
1 2 ASN QB 120 no 100.0 97.5 0.097 0.099 0.002 4 1 no 0.126 0 0
1 3 PHE QB 54 no 100.0 100.0 0.163 0.163 0.000 8 2 no 0.000 0 0
1 3 PHE QD 8 no 100.0 99.9 68.874 68.944 0.071 26 12 no 0.183 0 0
1 3 PHE QE 20 no 100.0 100.0 77.590 77.620 0.030 18 9 no 0.205 0 0
1 5 GLY QA 40 no 100.0 93.6 0.363 0.387 0.025 9 0 no 0.167 0 0
1 6 ASN QB 50 no 100.0 100.0 0.004 0.004 0.000 8 0 no 0.138 0 0
1 6 ASN QD 59 no 100.0 100.0 0.723 0.723 0.000 7 0 no 0.001 0 0
1 7 TRP QB 34 no 100.0 100.0 2.556 2.556 0.000 10 0 no 0.035 0 0
1 8 LYS QB 79 no 100.0 99.5 0.700 0.704 0.003 6 0 no 0.103 0 0
1 8 LYS QD 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 8 LYS QG 78 no 81.8 41.1 0.011 0.027 0.016 6 0 no 0.151 0 0
1 10 ILE QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 SER QB 118 no 31.8 100.0 0.011 0.011 0.000 4 0 no 0.000 0 0
1 13 GLU QG 153 no 72.7 100.0 0.050 0.050 0.000 2 0 no 0.000 0 0
1 14 ASN QB 32 no 100.0 99.0 0.377 0.381 0.004 11 6 no 0.092 0 0
1 15 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 PHE QD 85 yes 100.0 99.7 3.167 3.176 0.009 6 4 no 0.231 0 0
1 15 PHE QE 84 yes 100.0 99.9 4.108 4.111 0.003 6 4 no 0.155 0 0
1 17 GLU QB 53 no 72.7 93.3 0.104 0.111 0.007 8 2 no 0.122 0 0
1 17 GLU QG 117 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 18 LEU QB 38 no 100.0 98.8 0.989 1.001 0.012 10 4 no 0.105 0 0
1 18 LEU QD 18 no 100.0 100.0 0.046 0.046 0.000 18 2 no 0.000 0 0
1 19 LEU QB 49 no 100.0 98.9 0.106 0.107 0.001 8 0 no 0.054 0 0
1 19 LEU QD 3 yes 100.0 58.5 1.813 3.099 1.285 32 17 yes 0.790 0 22
1 20 LYS QB 48 no 100.0 98.6 0.836 0.848 0.011 8 0 no 0.120 0 0
1 20 LYS QG 152 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.079 0 0
1 21 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0
1 22 LEU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 47 no 90.9 100.0 0.067 0.067 0.000 8 0 no 0.000 0 0
1 23 GLY QA 76 no 100.0 98.8 0.402 0.407 0.005 6 0 no 0.070 0 0
1 24 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 ASN QB 116 no 81.8 99.9 0.078 0.078 0.000 4 0 no 0.023 0 0
1 26 VAL QG 58 no 100.0 100.0 0.280 0.280 0.000 7 0 no 0.000 0 0
1 27 MET QB 57 no 100.0 92.4 0.116 0.125 0.010 7 0 no 0.109 0 0
1 27 MET QG 115 no 100.0 99.6 0.331 0.333 0.001 4 0 no 0.052 0 0
1 28 LEU QB 150 no 100.0 76.5 0.031 0.041 0.010 2 0 no 0.134 0 0
1 28 LEU QD 56 no 95.5 100.0 0.187 0.187 0.000 7 0 no 0.000 0 0
1 30 LYS QB 114 no 100.0 99.7 0.255 0.256 0.001 4 0 no 0.048 0 0
1 30 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 30 LYS QG 93 no 100.0 0.0 0.000 0.007 0.007 5 3 no 0.101 0 0
1 33 VAL QG 29 no 77.3 98.6 1.949 1.976 0.027 13 6 no 0.000 0 0
1 41 VAL QG 14 no 100.0 100.0 1.442 1.442 0.000 19 0 no 0.000 0 0
1 42 GLU QB 113 no 4.5 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 43 ILE QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 44 LYS QB 126 no 100.0 98.9 1.496 1.512 0.017 4 4 no 0.142 0 0
1 44 LYS QG 83 no 100.0 95.0 0.189 0.199 0.010 6 4 no 0.109 0 0
1 45 GLN QB 148 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.162 0 0
1 45 GLN QG 160 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.059 0 0
1 46 GLU QB 112 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.056 0 0
1 47 GLY QA 111 no 100.0 100.0 0.096 0.096 0.000 4 0 no 0.000 0 0
1 48 ASP QB 28 no 86.4 0.0 0.000 0.025 0.025 13 4 no 0.138 0 0
1 50 PHE QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PHE QD 23 no 100.0 99.9 35.617 35.648 0.031 17 4 no 0.155 0 0
1 50 PHE QE 26 no 100.0 100.0 54.754 54.756 0.002 14 5 no 0.089 0 0
1 51 TYR QB 31 no 100.0 100.0 0.614 0.614 0.000 12 4 no 0.000 0 0
1 51 TYR QD 10 no 100.0 99.9 61.882 61.920 0.038 24 8 no 0.138 0 0
1 51 TYR QE 7 no 100.0 100.0 58.651 58.674 0.023 26 11 no 0.142 0 0
1 53 LYS QB 80 no 100.0 98.7 0.092 0.094 0.001 6 2 no 0.096 0 0
1 53 LYS QE 161 no 31.8 100.0 0.022 0.022 0.000 1 1 no 0.000 0 0
1 53 LYS QG 146 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 55 SER QB 75 no 40.9 92.2 0.014 0.016 0.001 6 0 no 0.087 0 0
1 58 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLU QB 123 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.116 0 0
1 63 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QB 158 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 ASN QD 90 no 100.0 99.9 2.211 2.213 0.002 5 1 no 0.083 0 0
1 65 PHE QD 5 yes 100.0 89.0 79.047 88.832 9.785 28 9 no 0.133 0 0
1 65 PHE QE 16 yes 100.0 100.0 59.960 59.981 0.021 19 4 no 0.171 0 0
1 66 LYS QB 45 no 68.2 92.9 0.084 0.090 0.006 8 0 no 0.088 0 0
1 67 VAL QG 2 no 100.0 55.8 7.957 14.273 6.315 33 7 no 0.000 0 0
1 68 GLY QA 110 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.104 0 0
1 70 GLU QB 73 no 100.0 96.4 0.363 0.376 0.014 6 0 no 0.132 0 0
1 71 PHE QB 72 no 100.0 100.0 0.081 0.081 0.000 6 0 no 0.000 0 0
1 71 PHE QD 41 yes 100.0 100.0 4.792 4.792 0.001 9 1 no 0.058 0 0
1 71 PHE QE 25 yes 100.0 99.9 22.214 22.228 0.014 16 6 no 0.128 0 0
1 72 GLU QB 39 no 100.0 98.8 1.584 1.604 0.020 9 0 no 0.121 0 0
1 72 GLU QG 71 no 100.0 99.8 1.440 1.443 0.002 6 0 no 0.053 0 0
1 73 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QB 109 no 100.0 100.0 0.104 0.104 0.000 4 0 no 0.015 0 0
1 74 GLN QG 70 no 100.0 100.0 0.855 0.855 0.000 6 0 no 0.015 0 0
1 76 VAL QG 69 no 90.9 100.0 0.606 0.606 0.000 6 0 no 0.000 0 0
1 78 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.043 0 0
1 80 PRO QB 107 no 100.0 98.9 0.173 0.175 0.002 4 0 no 0.047 0 0
1 80 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.043 0 0
1 81 CYS QB 143 no 100.0 100.0 0.315 0.315 0.000 2 0 no 0.000 0 0
1 82 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QG 105 no 100.0 97.2 0.270 0.277 0.008 4 0 no 0.115 0 0
1 83 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 84 LEU QB 44 no 100.0 96.8 0.060 0.062 0.002 8 0 no 0.049 0 0
1 84 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 85 VAL QG 1 no 100.0 84.2 2.442 2.900 0.458 41 11 no 0.000 0 0
1 86 LYS QB 68 no 86.4 83.5 0.050 0.060 0.010 6 0 no 0.179 0 0
1 86 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 86 LYS QG 141 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.108 0 0
1 87 TRP QB 30 no 100.0 99.4 4.079 4.103 0.024 12 0 no 0.161 0 0
1 88 GLU QB 67 no 86.4 84.8 0.080 0.094 0.014 6 0 no 0.168 0 0
1 88 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASN QB 24 no 100.0 99.4 3.049 3.067 0.018 17 7 no 0.152 0 0
1 91 ASN QD 86 no 100.0 95.2 0.063 0.066 0.003 6 6 no 0.076 0 0
1 92 LYS QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 92 LYS QG 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 93 MET QB 157 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 93 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 94 VAL QG 6 no 100.0 100.0 2.028 2.028 0.000 27 0 no 0.000 0 0
1 95 CYS QB 12 no 100.0 62.3 0.104 0.167 0.063 20 4 no 0.189 0 0
1 96 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 96 GLU QG 103 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.055 0 0
1 97 GLN QB 43 no 100.0 42.0 0.017 0.041 0.024 8 0 no 0.161 0 0
1 97 GLN QE 89 no 100.0 100.0 0.602 0.602 0.000 5 0 no 0.011 0 0
1 97 GLN QG 102 no 100.0 100.0 1.246 1.246 0.000 4 0 no 0.000 0 0
1 98 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QB 64 no 100.0 100.0 0.018 0.018 0.000 6 0 no 0.000 0 0
1 99 LEU QD 15 no 90.9 100.0 0.019 0.019 0.000 19 3 no 0.000 0 0
1 100 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 LYS QB 135 no 86.4 23.5 0.001 0.003 0.002 2 0 no 0.095 0 0
1 102 GLY QA 37 no 100.0 99.0 0.469 0.473 0.005 10 3 no 0.092 0 0
1 103 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 104 GLY QA 100 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.062 0 0
1 105 PRO QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.037 0 0
1 105 PRO QD 98 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.094 0 0
1 105 PRO QG 134 no 100.0 99.3 0.728 0.733 0.005 2 0 no 0.082 0 0
1 106 LYS QB 88 no 100.0 94.4 0.314 0.333 0.018 5 0 no 0.153 0 0
1 106 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 108 SER QB 42 no 100.0 99.9 0.480 0.481 0.001 9 2 no 0.046 0 0
1 109 TRP QB 19 no 100.0 92.8 0.485 0.523 0.037 18 6 no 0.189 0 0
1 111 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.044 0 0
1 111 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 112 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QB 92 no 100.0 97.8 0.915 0.936 0.021 5 3 no 0.175 0 0
1 113 LEU QD 4 no 100.0 100.0 3.374 3.374 0.000 30 8 no 0.000 0 0
1 115 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 116 ASP QB 87 no 100.0 97.2 0.239 0.246 0.007 5 0 no 0.193 0 0
1 117 GLY QA 36 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.153 0 0
1 119 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 119 LEU QD 11 no 100.0 100.0 3.156 3.156 0.000 24 9 no 0.000 0 0
1 120 ILE QG 159 no 100.0 100.0 1.626 1.626 0.000 1 0 no 0.000 0 0
1 121 LEU QB 131 no 100.0 100.0 0.103 0.103 0.000 2 0 no 0.000 0 0
1 121 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 123 MET QB 60 no 100.0 99.7 1.519 1.523 0.004 7 2 no 0.074 0 0
1 123 MET QG 62 no 100.0 98.7 0.389 0.394 0.005 6 0 no 0.079 0 0
1 128 VAL QG 21 no 100.0 100.0 1.449 1.449 0.000 17 0 no 0.000 0 0
1 129 VAL QG 9 no 100.0 100.0 4.071 4.071 0.000 25 2 no 0.000 0 0
1 130 CYS QB 130 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 132 ARG QB 55 no 100.0 99.5 0.402 0.404 0.002 8 4 no 0.057 0 0
1 132 ARG QD 81 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.057 0 0
1 133 VAL QG 27 no 100.0 100.0 0.233 0.233 0.000 13 0 no 0.000 0 0
1 134 TYR QB 121 no 100.0 100.0 0.110 0.110 0.000 4 2 no 0.000 0 0
1 134 TYR QD 35 no 100.0 100.0 33.727 33.728 0.001 10 2 no 0.057 0 0
1 134 TYR QE 91 no 100.0 99.9 19.265 19.283 0.018 5 2 no 0.141 0 0
1 135 VAL QG 13 no 100.0 100.0 1.048 1.048 0.000 19 0 no 0.000 0 0
1 136 ARG QB 61 no 100.0 98.3 1.038 1.056 0.018 6 0 no 0.178 0 0
1 136 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 GLU QB 95 no 100.0 99.9 0.096 0.096 0.000 4 0 no 0.022 0 0
1 137 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
stop_
save_
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