NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
554318 |
2ly8   |
18713 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ly8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 169
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 11.733
_Stereo_assign_list.Total_e_high_states 350.526
_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 ILE QG 142 no 10.0 77.7 0.031 0.040 0.009 5 0 no 0.198 0 0
1 3 SER QB 162 no 60.0 100.0 0.140 0.140 0.000 2 0 no 0.000 0 0
1 4 LYS QB 131 no 30.0 97.8 0.318 0.325 0.007 7 1 no 0.232 0 0
1 4 LYS QG 137 no 70.0 33.3 0.004 0.011 0.007 6 0 no 0.160 0 0
1 6 PRO QB 165 no 10.0 100.0 0.025 0.025 0.000 2 2 no 0.000 0 0
1 6 PRO QD 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PHE QB 148 no 80.0 98.5 0.917 0.931 0.014 4 0 no 0.284 0 0
1 9 ARG QB 81 no 100.0 93.1 0.678 0.729 0.051 12 7 no 0.253 0 0
1 9 ARG QD 111 no 90.0 99.4 0.984 0.990 0.006 9 4 no 0.170 0 0
1 10 LEU QB 61 no 100.0 38.2 0.125 0.326 0.201 15 6 no 0.342 0 0
1 10 LEU QD 75 no 80.0 58.3 0.171 0.293 0.122 13 7 no 0.309 0 0
1 11 VAL QG 35 no 50.0 53.1 0.088 0.166 0.078 18 2 no 0.297 0 0
1 12 LYS QB 55 no 100.0 99.5 1.541 1.549 0.008 15 2 no 0.102 0 0
1 12 LYS QD 97 no 100.0 98.8 4.193 4.242 0.049 10 1 no 0.262 0 0
1 13 GLU QB 41 no 100.0 97.6 2.366 2.425 0.059 17 3 no 0.253 0 0
1 13 GLU QG 123 no 100.0 93.3 2.355 2.524 0.169 8 3 no 0.302 0 0
1 14 VAL QG 7 no 100.0 98.5 17.548 17.821 0.273 36 13 no 0.373 0 0
1 16 ASP QB 64 no 100.0 98.8 1.452 1.469 0.017 14 2 no 0.253 0 0
1 17 GLU QB 96 no 100.0 99.8 3.243 3.250 0.007 10 1 no 0.131 0 0
1 17 GLU QG 65 no 100.0 84.2 0.533 0.633 0.100 14 4 no 0.314 0 0
1 18 PHE QB 94 no 100.0 64.8 0.240 0.370 0.130 10 0 no 0.285 0 0
1 18 PHE QD 143 yes 100.0 81.4 0.114 0.141 0.026 5 2 no 0.189 0 0
1 18 PHE QE 168 no 10.0 100.0 0.058 0.058 0.000 1 0 no 0.000 0 0
1 21 LYS QB 44 no 100.0 90.8 0.357 0.393 0.036 17 6 no 0.264 0 0
1 21 LYS QD 127 no 100.0 99.2 3.489 3.518 0.029 8 4 no 0.152 0 0
1 22 ASP QB 66 no 100.0 97.5 0.482 0.494 0.012 14 6 no 0.280 0 0
1 23 GLN QB 91 no 80.0 53.0 0.024 0.045 0.021 11 5 no 0.257 0 0
1 23 GLN QE 68 no 80.0 43.8 0.051 0.116 0.065 14 8 no 0.311 0 0
1 23 GLN QG 150 no 80.0 19.6 0.025 0.127 0.102 4 1 no 0.648 0 2
1 24 ASP QB 147 no 100.0 91.2 0.754 0.826 0.072 4 0 no 0.307 0 0
1 25 LEU QB 12 no 100.0 96.2 9.623 9.999 0.377 29 11 no 0.414 0 0
1 25 LEU QD 4 no 100.0 97.2 4.074 4.193 0.119 40 22 no 0.289 0 0
1 26 ARG QD 70 no 90.0 96.3 2.801 2.908 0.107 13 0 no 0.354 0 0
1 27 TRP QB 48 no 100.0 92.4 1.873 2.027 0.154 16 1 no 0.295 0 0
1 28 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.034 0 0
1 28 GLN QE 50 no 100.0 94.9 1.134 1.195 0.061 16 4 no 0.227 0 0
1 28 GLN QG 31 no 30.0 67.6 0.319 0.471 0.153 19 4 no 0.438 0 0
1 30 MET QB 106 no 70.0 6.2 0.003 0.043 0.040 9 1 no 0.295 0 0
1 30 MET QG 117 no 40.0 15.5 0.005 0.029 0.025 8 0 no 0.172 0 0
1 32 ILE QG 63 no 100.0 97.1 3.196 3.292 0.096 14 2 no 0.289 0 0
1 33 MET QB 95 no 100.0 72.4 0.215 0.297 0.082 10 1 no 0.487 0 0
1 33 MET QG 85 no 90.0 95.6 0.214 0.224 0.010 11 0 no 0.292 0 0
1 35 LEU QB 21 no 100.0 98.3 4.447 4.524 0.077 23 6 no 0.271 0 0
1 35 LEU QD 14 no 100.0 90.1 1.085 1.204 0.119 28 7 no 0.290 0 0
1 36 GLN QB 141 no 100.0 100.0 2.343 2.343 0.000 5 0 no 0.000 0 0
1 36 GLN QE 49 no 100.0 98.4 2.964 3.013 0.049 16 3 no 0.312 0 0
1 36 GLN QG 134 no 90.0 1.6 0.002 0.122 0.120 7 3 no 0.349 0 0
1 37 GLU QB 116 no 100.0 99.4 4.684 4.711 0.027 8 0 no 0.193 0 0
1 37 GLU QG 105 no 80.0 86.8 0.154 0.178 0.023 9 1 no 0.336 0 0
1 39 SER QB 146 no 30.0 75.4 0.020 0.026 0.006 4 0 no 0.255 0 0
1 40 GLU QB 122 no 90.0 63.0 0.015 0.024 0.009 8 1 no 0.168 0 0
1 40 GLU QG 87 no 100.0 98.4 1.636 1.662 0.026 11 1 no 0.201 0 0
1 42 TYR QB 28 no 100.0 94.0 0.327 0.348 0.021 19 1 no 0.123 0 0
1 42 TYR QD 126 no 100.0 60.0 0.116 0.193 0.077 8 4 no 0.336 0 0
1 42 TYR QE 157 no 100.0 99.9 8.458 8.465 0.007 3 1 no 0.104 0 0
1 43 LEU QB 39 no 100.0 85.5 1.408 1.646 0.238 18 8 no 0.244 0 0
1 43 LEU QD 67 no 100.0 90.7 1.327 1.463 0.136 14 8 no 0.595 0 1
1 44 VAL QG 22 no 90.0 97.2 4.015 4.132 0.117 22 6 no 0.595 0 1
1 45 GLY QA 56 no 100.0 100.0 0.206 0.206 0.000 15 3 no 0.015 0 0
1 46 LEU QB 17 no 100.0 99.2 1.841 1.857 0.016 25 8 no 0.114 0 0
1 46 LEU QD 9 no 100.0 74.1 0.370 0.500 0.129 35 14 no 0.313 0 0
1 47 LEU QB 15 no 100.0 98.7 5.295 5.364 0.069 27 12 no 0.221 0 0
1 47 LEU QD 33 no 100.0 97.2 1.272 1.308 0.037 19 7 no 0.219 0 0
1 48 GLU QB 72 no 100.0 98.6 4.920 4.991 0.071 13 4 no 0.312 0 0
1 48 GLU QG 108 no 60.0 41.5 0.053 0.127 0.075 9 2 no 0.313 0 0
1 49 HIS QB 121 no 90.0 99.2 0.364 0.367 0.003 8 1 no 0.127 0 0
1 51 ASN QB 58 no 80.0 80.0 0.529 0.661 0.132 15 5 no 0.435 0 0
1 51 ASN QD 52 no 50.0 62.8 0.142 0.227 0.084 16 10 no 0.435 0 0
1 52 LEU QB 101 no 100.0 72.3 0.179 0.248 0.069 10 6 no 0.392 0 0
1 52 LEU QD 46 no 100.0 98.3 5.156 5.245 0.089 17 10 no 0.380 0 0
1 53 LEU QB 133 no 40.0 94.7 0.016 0.017 0.001 7 2 no 0.073 0 0
1 53 LEU QD 90 no 100.0 99.1 2.860 2.887 0.027 11 4 no 0.260 0 0
1 55 LEU QB 140 no 100.0 99.6 0.261 0.262 0.001 6 4 no 0.077 0 0
1 55 LEU QD 110 no 30.0 81.6 0.387 0.474 0.087 9 4 no 0.310 0 0
1 56 HIS QB 138 no 20.0 85.6 0.011 0.013 0.002 6 1 no 0.129 0 0
1 57 LEU QB 79 no 60.0 92.4 0.585 0.634 0.048 12 5 no 0.414 0 0
1 57 LEU QD 78 no 80.0 97.4 0.626 0.643 0.017 12 5 no 0.210 0 0
1 58 VAL QG 60 no 40.0 87.6 0.396 0.452 0.056 15 6 no 0.234 0 0
1 59 PRO QB 93 no 100.0 98.9 0.251 0.254 0.003 11 7 no 0.147 0 0
1 59 PRO QD 34 no 100.0 61.5 0.164 0.266 0.103 19 8 no 0.338 0 0
1 59 PRO QG 132 no 30.0 90.4 0.018 0.020 0.002 7 2 no 0.073 0 0
1 60 ARG QB 136 no 90.0 68.5 0.074 0.108 0.034 6 0 no 0.467 0 0
1 61 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 62 SER QB 128 no 80.0 99.4 1.031 1.038 0.006 7 0 no 0.191 0 0
1 63 LYS QB 156 no 20.0 100.0 0.016 0.016 0.000 3 0 no 0.000 0 0
1 63 LYS QG 149 no 60.0 98.7 0.226 0.229 0.003 4 1 no 0.109 0 0
1 64 ARG QB 145 no 100.0 92.8 0.340 0.367 0.027 4 0 no 0.285 0 0
1 64 ARG QG 167 no 50.0 97.3 0.196 0.201 0.005 1 0 no 0.197 0 0
1 65 ILE QG 120 no 80.0 87.7 0.401 0.458 0.056 8 1 no 0.396 0 0
1 66 SER QB 155 no 60.0 98.3 0.434 0.441 0.007 3 0 no 0.172 0 0
1 67 GLY QA 130 no 30.0 80.5 0.021 0.026 0.005 7 1 no 0.196 0 0
1 68 LEU QB 89 no 100.0 89.0 1.039 1.167 0.128 11 4 no 0.353 0 0
1 68 LEU QD 112 no 90.0 63.3 0.086 0.135 0.050 9 5 no 0.288 0 0
1 69 ILE QG 154 no 80.0 84.8 0.239 0.282 0.043 3 0 no 0.428 0 0
1 70 TYR QB 84 no 100.0 0.0 0.000 0.012 0.012 11 0 no 0.110 0 0
1 70 TYR QD 169 yes 100.0 100.0 1.197 1.197 0.000 1 1 no 0.000 0 0
1 71 GLU QG 160 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.121 0 0
1 72 GLU QB 119 no 100.0 88.5 1.351 1.526 0.175 8 1 no 0.364 0 0
1 72 GLU QG 153 no 90.0 9.3 0.000 0.000 0.000 3 0 no 0.056 0 0
1 73 VAL QG 5 no 60.0 47.9 1.202 2.506 1.305 38 12 no 0.299 0 0
1 74 ARG QB 23 no 40.0 51.1 0.120 0.235 0.115 21 6 no 0.333 0 0
1 74 ARG QD 125 no 100.0 0.0 0.000 0.039 0.039 8 4 no 0.302 0 0
1 76 VAL QG 19 no 100.0 92.6 1.757 1.898 0.140 24 7 no 0.448 0 0
1 77 LEU QB 27 no 100.0 98.8 7.105 7.189 0.084 20 11 no 0.208 0 0
1 77 LEU QD 3 no 100.0 97.3 2.581 2.653 0.071 42 15 no 0.269 0 0
1 78 LYS QB 24 no 100.0 75.3 0.591 0.786 0.194 21 7 no 0.331 0 0
1 78 LYS QE 53 no 100.0 66.9 0.073 0.110 0.036 16 14 no 0.331 0 0
1 78 LYS QG 38 no 100.0 89.0 1.215 1.366 0.151 18 4 no 0.281 0 0
1 79 SER QB 83 no 100.0 86.3 1.266 1.467 0.202 11 0 no 0.366 0 0
1 80 PHE QB 47 no 100.0 89.3 0.289 0.324 0.035 16 1 no 0.194 0 0
1 80 PHE QD 144 no 100.0 99.7 20.525 20.583 0.058 5 3 no 0.269 0 0
1 80 PHE QE 102 no 100.0 99.9 28.373 28.402 0.029 10 7 no 0.219 0 0
1 81 LEU QB 45 no 100.0 78.7 0.221 0.281 0.060 17 7 no 0.311 0 0
1 81 LEU QD 11 no 100.0 99.1 14.062 14.183 0.121 31 14 no 0.376 0 0
1 82 GLU QB 104 no 100.0 71.8 0.138 0.192 0.054 9 1 no 0.237 0 0
1 82 GLU QG 43 no 100.0 96.4 2.505 2.600 0.094 17 6 no 0.273 0 0
1 83 SER QB 115 no 70.0 81.3 0.415 0.510 0.095 8 0 no 0.438 0 0
1 84 VAL QG 2 no 100.0 98.8 6.781 6.861 0.080 42 14 no 0.325 0 0
1 85 ILE QG 36 no 100.0 93.0 2.665 2.866 0.201 18 3 no 0.387 0 0
1 86 ARG QB 57 no 100.0 98.7 3.415 3.460 0.045 15 4 no 0.219 0 0
1 86 ARG QD 124 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.155 0 0
1 86 ARG QG 118 no 100.0 97.5 2.148 2.203 0.056 8 1 no 0.283 0 0
1 87 ASP QB 20 no 100.0 92.5 0.961 1.039 0.078 23 4 no 0.242 0 0
1 88 SER QB 164 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.076 0 0
1 89 VAL QG 6 no 100.0 96.8 4.450 4.598 0.148 36 12 no 0.289 0 0
1 91 TYR QB 30 no 100.0 85.0 0.627 0.737 0.111 19 2 no 0.267 0 0
1 91 TYR QD 166 yes 100.0 100.0 3.278 3.278 0.000 1 0 no 0.000 0 0
1 91 TYR QE 152 yes 100.0 100.0 31.215 31.215 0.000 3 0 no 0.000 0 0
1 93 GLU QB 29 no 100.0 90.3 0.736 0.815 0.079 19 2 no 0.248 0 0
1 93 GLU QG 77 no 80.0 63.4 0.086 0.136 0.050 12 0 no 0.229 0 0
1 94 HIS QB 82 no 100.0 94.7 0.451 0.476 0.025 11 0 no 0.178 0 0
1 96 LYS QB 139 no 100.0 97.9 2.540 2.594 0.054 6 2 no 0.205 0 0
1 96 LYS QD 100 no 100.0 91.7 0.451 0.492 0.041 10 4 no 0.218 0 0
1 96 LYS QG 114 no 100.0 99.1 6.106 6.162 0.056 8 0 no 0.233 0 0
1 97 ARG QB 62 no 100.0 97.7 1.730 1.772 0.041 14 2 no 0.245 0 0
1 97 ARG QG 159 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.301 0 0
1 98 LYS QB 25 no 100.0 96.8 3.590 3.707 0.118 21 10 no 0.285 0 0
1 98 LYS QD 109 no 100.0 69.8 0.330 0.473 0.143 9 4 no 0.438 0 0
1 98 LYS QG 103 no 100.0 2.9 0.001 0.042 0.040 9 0 no 0.250 0 0
1 100 VAL QG 1 no 100.0 99.0 8.105 8.190 0.085 53 14 no 0.277 0 0
1 102 SER QB 76 no 100.0 100.0 1.958 1.958 0.000 12 0 no 0.006 0 0
1 103 LEU QB 51 no 100.0 96.8 3.015 3.115 0.100 16 5 no 0.324 0 0
1 103 LEU QD 42 no 100.0 95.3 3.169 3.324 0.156 17 6 no 0.432 0 0
1 104 ASP QB 18 no 100.0 98.5 1.686 1.712 0.026 24 6 no 0.164 0 0
1 105 VAL QG 8 no 100.0 98.9 8.623 8.719 0.096 35 8 no 0.297 0 0
1 106 VAL QG 10 no 100.0 96.4 4.652 4.824 0.172 34 8 no 0.370 0 0
1 107 TYR QB 54 no 100.0 98.8 0.545 0.552 0.007 15 1 no 0.121 0 0
1 107 TYR QD 158 no 100.0 100.0 0.054 0.054 0.000 2 0 no 0.372 0 0
1 107 TYR QE 163 no 50.0 2.7 0.001 0.039 0.038 2 1 no 0.432 0 0
1 109 LEU QB 26 no 100.0 93.8 4.025 4.290 0.265 20 10 no 0.369 0 0
1 109 LEU QD 13 no 100.0 94.5 2.207 2.336 0.129 29 13 no 0.264 0 0
1 110 LYS QB 40 no 100.0 97.3 2.876 2.957 0.080 17 3 no 0.260 0 0
1 110 LYS QG 69 no 100.0 58.3 0.091 0.156 0.065 13 0 no 0.263 0 0
1 111 ARG QB 59 no 90.0 42.0 0.058 0.139 0.081 15 6 no 0.285 0 0
1 111 ARG QD 74 no 100.0 99.7 0.763 0.766 0.003 13 5 no 0.070 0 0
1 111 ARG QG 135 no 100.0 87.4 0.133 0.153 0.019 6 0 no 0.279 0 0
1 112 GLN QB 37 no 100.0 93.9 2.101 2.237 0.137 18 4 no 0.351 0 0
1 112 GLN QE 16 no 80.0 90.8 0.274 0.301 0.028 26 10 no 0.172 0 0
1 113 GLY QA 107 no 100.0 92.8 0.154 0.165 0.012 9 2 no 0.261 0 0
1 114 ARG QB 80 no 100.0 98.5 1.132 1.149 0.017 12 7 no 0.182 0 0
1 114 ARG QD 73 no 90.0 96.3 0.664 0.689 0.025 13 5 no 0.190 0 0
1 114 ARG QG 99 no 100.0 90.8 0.312 0.344 0.032 10 3 no 0.340 0 0
1 116 LEU QB 98 no 60.0 90.9 0.068 0.075 0.007 10 3 no 0.135 0 0
1 116 LEU QD 32 no 100.0 99.0 3.431 3.465 0.035 19 7 no 0.393 0 0
1 117 TYR QB 88 no 100.0 95.9 0.474 0.494 0.020 11 2 no 0.185 0 0
1 118 GLY QA 113 no 100.0 4.9 0.003 0.053 0.051 8 0 no 0.223 0 0
1 119 PHE QB 71 no 100.0 97.8 1.269 1.298 0.029 13 3 no 0.179 0 0
1 120 GLY QA 92 no 100.0 96.2 1.639 1.704 0.065 11 7 no 0.352 0 0
1 121 GLY QA 151 no 0.0 0.0 0.000 0.057 0.057 4 4 no 0.352 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 9:45:55 PM GMT (wattos1)