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 |
|
|
561865 |
2m55   |
19036 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m55
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 3.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.607
_Stereo_assign_list.Total_e_high_states 180.353
_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 ASP QB 147 no 55.0 98.5 0.348 0.353 0.005 2 0 no 0.159 0 0
1 3 GLN QB 146 no 90.0 25.9 0.002 0.006 0.004 2 0 no 0.149 0 0
1 4 LEU QB 66 no 80.0 79.9 0.373 0.467 0.094 10 2 no 0.338 0 0
1 4 LEU QD 16 no 100.0 95.9 3.018 3.149 0.131 22 8 no 0.404 0 0
1 7 GLU QB 100 no 70.0 19.1 0.001 0.007 0.006 7 0 no 0.205 0 0
1 7 GLU QG 127 no 80.0 61.8 0.047 0.076 0.029 4 0 no 0.237 0 0
1 8 GLN QB 51 no 90.0 72.2 0.081 0.113 0.031 12 5 no 0.268 0 0
1 8 GLN QE 13 no 95.0 92.5 0.245 0.265 0.020 23 5 no 0.250 0 0
1 9 ILE QG 56 no 100.0 98.9 0.634 0.641 0.007 11 0 no 0.184 0 0
1 11 GLU QB 110 no 100.0 94.2 0.045 0.048 0.003 6 1 no 0.221 0 0
1 11 GLU QG 109 no 70.0 65.1 0.060 0.093 0.032 6 1 no 0.383 0 0
1 13 LYS QD 129 no 90.0 94.2 0.147 0.156 0.009 4 1 no 0.208 0 0
1 13 LYS QG 108 no 95.0 62.7 0.029 0.046 0.017 6 1 no 0.208 0 0
1 14 GLU QB 141 no 70.0 3.9 0.001 0.018 0.018 3 2 no 0.157 0 0
1 16 PHE QB 76 no 100.0 79.4 0.044 0.055 0.011 9 0 no 0.238 0 0
1 18 LEU QB 81 no 100.0 49.7 0.025 0.050 0.025 9 2 no 0.162 0 0
1 18 LEU QD 8 no 100.0 73.2 0.575 0.785 0.210 29 5 no 0.295 0 0
1 20 ASP QB 41 no 100.0 97.7 2.075 2.124 0.049 13 4 no 0.265 0 0
1 22 ASP QB 107 no 70.0 19.7 0.050 0.252 0.202 6 1 no 0.479 0 0
1 23 GLY QA 126 no 80.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
1 24 ASP QB 106 no 100.0 99.0 0.044 0.045 0.000 6 0 no 0.045 0 0
1 25 GLY QA 62 no 100.0 100.0 0.072 0.072 0.000 10 0 no 0.000 0 0
1 27 ILE QG 36 no 100.0 97.7 0.534 0.546 0.012 14 3 no 0.137 0 0
1 31 GLU QB 42 no 100.0 20.2 0.010 0.048 0.038 13 7 no 0.163 0 0
1 31 GLU QG 113 no 90.0 65.1 0.030 0.046 0.016 6 6 no 0.162 0 0
1 32 LEU QB 79 no 95.0 54.3 0.070 0.130 0.059 9 1 no 0.419 0 0
1 32 LEU QD 32 no 100.0 97.3 3.685 3.786 0.101 17 7 no 0.365 0 0
1 33 GLY QA 14 no 100.0 71.7 0.310 0.432 0.122 23 8 no 0.317 0 0
1 35 VAL QG 3 no 100.0 94.4 6.885 7.294 0.409 36 10 no 0.661 0 1
1 36 MET QB 61 no 100.0 89.1 1.077 1.208 0.131 11 7 no 0.363 0 0
1 36 MET QG 38 no 100.0 90.9 2.409 2.649 0.240 14 4 no 0.708 0 4
1 38 SER QB 152 no 75.0 100.0 0.440 0.440 0.000 1 0 no 0.000 0 0
1 39 LEU QB 150 no 95.0 99.2 0.337 0.340 0.003 2 2 no 0.161 0 0
1 39 LEU QD 65 no 100.0 96.9 9.283 9.581 0.298 10 2 no 0.528 0 2
1 40 GLY QA 75 no 100.0 76.9 0.324 0.421 0.097 9 0 no 0.362 0 0
1 41 GLN QB 137 no 100.0 95.9 0.060 0.062 0.003 3 0 no 0.122 0 0
1 41 GLN QE 99 no 100.0 84.8 0.817 0.963 0.147 7 0 no 0.430 0 0
1 42 ASN QB 96 no 100.0 38.6 0.081 0.210 0.129 8 4 no 0.364 0 0
1 42 ASN QD 85 no 100.0 54.3 0.246 0.453 0.207 9 4 no 0.401 0 0
1 43 PRO QB 140 no 95.0 99.2 0.123 0.124 0.001 3 2 no 0.137 0 0
1 43 PRO QD 74 no 90.0 99.7 0.926 0.929 0.003 9 0 no 0.127 0 0
1 47 GLU QB 112 no 95.0 96.8 0.002 0.002 0.000 6 3 no 0.019 0 0
1 47 GLU QG 149 no 70.0 90.8 0.001 0.001 0.000 2 2 no 0.019 0 0
1 48 LEU QB 49 no 75.0 9.0 0.014 0.155 0.141 12 4 no 0.400 0 0
1 48 LEU QD 21 no 100.0 87.5 1.626 1.857 0.231 20 12 no 0.400 0 0
1 49 GLN QE 9 no 100.0 93.4 1.328 1.421 0.093 26 6 no 0.298 0 0
1 50 ASP QB 118 no 70.0 71.8 0.012 0.017 0.005 5 1 no 0.160 0 0
1 51 MET QB 67 no 100.0 47.0 0.098 0.209 0.111 10 3 no 0.475 0 0
1 51 MET QG 37 no 100.0 65.6 0.446 0.679 0.233 14 4 yes 1.066 1 2
1 52 ILE QG 73 no 95.0 32.6 0.035 0.108 0.073 9 0 no 0.243 0 0
1 53 ASN QB 69 no 80.0 83.2 0.143 0.172 0.029 10 4 no 0.250 0 0
1 53 ASN QD 27 no 100.0 93.2 0.826 0.886 0.060 18 6 no 0.277 0 0
1 54 GLU QB 93 no 85.0 25.2 0.018 0.071 0.053 8 2 no 0.330 0 0
1 54 GLU QG 121 no 35.0 54.9 0.007 0.012 0.005 5 2 no 0.129 0 0
1 55 VAL QG 7 no 100.0 95.7 7.834 8.186 0.353 32 9 no 0.361 0 0
1 56 ASP QB 57 no 100.0 93.8 0.679 0.723 0.045 11 1 no 0.267 0 0
1 58 ASP QB 117 no 90.0 93.0 0.508 0.546 0.038 5 1 no 0.333 0 0
1 59 GLY QA 55 no 100.0 90.4 0.008 0.009 0.001 11 0 no 0.052 0 0
1 60 ASN QB 68 no 100.0 86.3 0.244 0.283 0.039 10 4 no 0.203 0 0
1 60 ASN QD 84 no 100.0 99.7 0.289 0.290 0.001 9 4 no 0.058 0 0
1 61 GLY QA 24 no 100.0 83.3 0.625 0.750 0.125 18 4 no 0.280 0 0
1 63 ILE QG 72 no 100.0 82.9 1.148 1.385 0.237 9 0 no 0.419 0 0
1 64 ASP QB 64 no 100.0 84.3 0.537 0.637 0.100 10 2 no 0.323 0 0
1 65 PHE QB 128 no 85.0 66.1 0.007 0.010 0.004 4 1 no 0.323 0 0
1 66 PRO QB 131 no 100.0 100.0 0.124 0.124 0.000 4 3 no 0.000 0 0
1 66 PRO QG 142 no 35.0 100.0 0.001 0.001 0.000 3 3 no 0.000 0 0
1 67 GLU QB 63 no 100.0 59.3 0.147 0.248 0.101 10 1 no 0.333 0 0
1 67 GLU QG 54 no 100.0 96.8 1.206 1.246 0.040 11 0 no 0.183 0 0
1 68 PHE QB 44 no 100.0 84.3 0.667 0.791 0.124 12 0 no 0.387 0 0
1 69 LEU QB 59 no 100.0 35.3 0.066 0.187 0.121 11 3 no 0.317 0 0
1 69 LEU QD 11 no 100.0 92.8 5.061 5.452 0.391 24 6 no 0.404 0 0
1 71 MET QB 33 no 100.0 52.1 0.080 0.153 0.073 17 13 no 0.330 0 0
1 71 MET QG 18 no 100.0 95.5 2.448 2.563 0.114 21 14 no 0.333 0 0
1 72 MET QB 48 no 100.0 89.7 1.557 1.735 0.178 12 4 no 0.298 0 0
1 72 MET QG 26 no 100.0 83.5 1.629 1.952 0.323 18 5 no 0.651 0 2
1 74 ARG QG 145 no 100.0 92.5 0.742 0.802 0.060 2 0 no 0.287 0 0
1 76 MET QG 91 no 85.0 50.2 0.105 0.210 0.104 8 0 no 0.380 0 0
1 78 ASP QB 125 no 45.0 93.7 0.034 0.036 0.002 4 0 no 0.098 0 0
1 80 ASP QB 144 no 5.0 91.8 0.001 0.001 0.000 2 0 no 0.037 0 0
1 84 GLU QB 143 no 55.0 68.2 0.030 0.045 0.014 2 0 no 0.244 0 0
1 85 ILE QG 92 no 90.0 100.0 0.122 0.122 0.000 8 1 no 0.000 0 0
1 86 ARG QB 102 no 100.0 100.0 0.074 0.074 0.000 7 2 no 0.270 0 0
1 86 ARG QG 98 no 95.0 89.1 0.168 0.188 0.020 7 0 no 0.266 0 0
1 87 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 89 PHE QB 90 no 100.0 77.1 0.086 0.111 0.025 8 0 no 0.256 0 0
1 90 ARG QG 89 no 95.0 76.2 0.244 0.320 0.076 8 0 no 0.526 0 1
1 91 VAL QG 10 no 100.0 68.8 0.748 1.088 0.340 25 3 no 0.317 0 0
1 93 ASP QB 83 no 100.0 99.8 0.938 0.939 0.002 9 3 no 0.127 0 0
1 94 LYS QE 154 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 95 ASP QB 120 no 45.0 100.0 0.060 0.060 0.000 5 2 no 0.000 0 0
1 96 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ASN QB 86 no 100.0 66.1 0.033 0.050 0.017 9 5 no 0.243 0 0
1 97 ASN QD 29 no 100.0 74.0 0.616 0.832 0.216 17 5 no 0.376 0 0
1 98 GLY QA 46 no 100.0 100.0 0.086 0.086 0.000 12 1 no 0.015 0 0
1 100 ILE QG 15 no 75.0 29.5 0.038 0.128 0.090 22 6 no 0.408 0 0
1 101 SER QB 53 no 100.0 95.1 0.362 0.381 0.019 11 0 no 0.186 0 0
1 104 GLU QB 39 no 95.0 15.5 0.030 0.196 0.165 14 9 no 0.598 0 3
1 104 GLU QG 52 no 70.0 39.0 0.096 0.245 0.150 12 8 no 0.598 0 3
1 105 LEU QB 47 no 100.0 47.8 0.073 0.154 0.080 12 3 no 0.414 0 0
1 105 LEU QD 20 no 100.0 92.5 4.592 4.967 0.375 20 11 yes 1.192 1 26
1 106 ARG QD 115 no 100.0 75.5 0.281 0.372 0.091 5 0 no 0.259 0 0
1 108 VAL QG 2 no 85.0 49.6 0.460 0.928 0.467 42 8 no 0.398 0 0
1 109 MET QB 34 no 80.0 39.7 0.041 0.104 0.063 15 7 yes 1.649 20 20
1 109 MET QG 12 no 100.0 91.3 4.128 4.520 0.391 24 9 yes 1.117 1 2
1 111 ASN QD 35 no 100.0 99.9 2.128 2.131 0.002 14 0 no 0.073 0 0
1 112 LEU QB 82 no 100.0 89.6 0.726 0.810 0.085 9 3 no 0.286 0 0
1 112 LEU QD 119 no 100.0 87.7 1.684 1.920 0.237 5 2 no 0.583 0 2
1 113 GLY QA 78 no 100.0 18.1 0.005 0.029 0.024 9 1 no 0.367 0 0
1 114 GLU QB 139 no 60.0 5.4 0.000 0.005 0.005 3 2 no 0.187 0 0
1 114 GLU QG 136 no 65.0 86.4 0.044 0.051 0.007 3 0 no 0.178 0 0
1 115 LYS QB 135 no 100.0 93.5 0.074 0.079 0.005 3 0 no 0.212 0 0
1 116 LEU QB 94 no 100.0 96.4 1.972 2.046 0.074 8 3 no 0.278 0 0
1 116 LEU QD 87 no 100.0 96.0 1.962 2.044 0.082 9 6 no 0.278 0 0
1 118 ASP QB 105 no 55.0 85.7 0.023 0.026 0.004 6 0 no 0.196 0 0
1 119 GLU QB 101 no 45.0 53.9 0.018 0.033 0.015 7 1 no 0.189 0 0
1 120 GLU QB 95 no 100.0 96.2 0.863 0.897 0.034 8 4 no 0.184 0 0
1 120 GLU QG 130 no 100.0 87.7 0.657 0.750 0.092 4 2 no 0.324 0 0
1 121 VAL QG 6 no 100.0 97.3 10.790 11.093 0.304 32 8 no 0.329 0 0
1 122 ASP QB 88 no 100.0 99.9 0.158 0.158 0.000 8 0 no 0.040 0 0
1 123 GLU QB 153 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.051 0 0
1 123 GLU QG 138 no 95.0 99.6 1.646 1.654 0.007 3 1 no 0.220 0 0
1 124 MET QB 71 no 100.0 92.8 0.458 0.493 0.035 10 6 yes 1.694 20 20
1 124 MET QG 23 no 100.0 70.8 0.814 1.150 0.336 18 2 no 0.446 0 0
1 125 ILE QG 97 no 100.0 38.4 0.055 0.143 0.088 8 5 no 0.526 0 5
1 126 ARG QB 134 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.028 0 0
1 126 ARG QG 123 no 35.0 98.6 0.376 0.381 0.005 4 0 no 0.161 0 0
1 127 GLU QG 122 no 95.0 85.8 0.210 0.245 0.035 4 0 no 0.376 0 0
1 129 ASP QB 60 no 45.0 1.6 0.000 0.029 0.029 11 6 no 0.226 0 0
1 130 ILE QG 77 no 100.0 82.8 0.264 0.319 0.055 9 1 no 0.266 0 0
1 131 ASP QB 104 no 75.0 79.7 0.023 0.029 0.006 6 0 no 0.092 0 0
1 132 GLY QA 43 no 100.0 53.8 0.049 0.091 0.042 12 0 no 0.314 0 0
1 133 ASP QB 50 no 95.0 89.2 0.567 0.635 0.069 12 5 no 0.279 0 0
1 134 GLY QA 40 no 100.0 91.9 0.022 0.024 0.002 13 2 no 0.095 0 0
1 135 GLN QB 25 no 100.0 89.1 1.246 1.398 0.152 18 5 no 0.376 0 0
1 135 GLN QE 19 no 100.0 91.2 0.489 0.536 0.047 20 10 no 0.283 0 0
1 136 VAL QG 1 no 100.0 98.8 30.551 30.930 0.380 61 18 no 0.362 0 0
1 137 ASN QD 5 no 100.0 80.9 0.508 0.628 0.120 34 12 no 0.313 0 0
1 138 TYR QB 111 no 100.0 89.8 0.174 0.194 0.020 6 2 no 0.150 0 0
1 139 GLU QB 70 no 95.0 91.5 0.568 0.621 0.053 10 5 no 0.313 0 0
1 139 GLU QG 148 no 45.0 99.4 0.508 0.511 0.003 2 2 no 0.095 0 0
1 140 GLU QB 31 no 100.0 78.9 0.732 0.927 0.195 17 6 no 0.291 0 0
1 140 GLU QG 22 no 100.0 76.0 0.417 0.549 0.132 19 6 no 0.351 0 0
1 141 PHE QB 58 no 100.0 94.3 0.901 0.956 0.055 11 3 no 0.241 0 0
1 142 VAL QG 4 no 100.0 96.8 9.991 10.318 0.328 35 1 no 0.386 0 0
1 143 GLN QE 114 no 100.0 84.9 0.344 0.405 0.061 5 0 no 0.457 0 0
1 144 MET QG 17 no 95.0 68.2 0.828 1.213 0.385 21 2 no 0.565 0 2
1 145 MET QB 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 LYS QB 133 no 100.0 65.8 0.172 0.261 0.089 3 0 no 0.360 0 0
2 3 ASP QB 132 no 45.0 98.8 0.545 0.551 0.006 3 0 no 0.199 0 0
2 4 VAL QG 30 no 100.0 96.9 7.438 7.678 0.240 17 6 no 0.661 0 1
2 6 MET QB 103 no 95.0 54.5 0.095 0.175 0.080 7 3 no 0.377 0 0
2 6 MET QG 28 no 100.0 85.5 0.985 1.153 0.168 17 3 no 0.677 0 1
2 8 GLY QA 80 no 55.0 57.3 0.085 0.149 0.064 9 2 no 0.477 0 0
2 9 LEU QD 45 no 95.0 96.6 4.278 4.430 0.152 12 1 no 0.958 0 2
2 16 VAL QG 116 no 100.0 94.6 1.132 1.197 0.065 5 1 no 0.285 0 0
stop_
save_
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