NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
633057 |
6mv3   |
30529 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mv3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 44
_Stereo_assign_list.Swap_percentage 34.9
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.036
_Stereo_assign_list.Total_e_high_states 411.413
_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 MET QG 83 yes 100.0 94.1 0.416 0.442 0.026 6 3 no 0.408 0 0
1 2 ASP QB 41 yes 100.0 93.7 1.967 2.099 0.132 10 5 no 0.273 0 0
1 3 ASP QB 118 no 65.0 24.8 0.006 0.024 0.018 3 1 no 0.196 0 0
1 5 TYR QB 33 yes 100.0 98.6 0.276 0.280 0.004 12 6 no 0.246 0 0
1 5 TYR QD 37 no 100.0 99.9 16.730 16.742 0.012 11 5 no 0.144 0 0
1 5 TYR QE 117 no 100.0 99.1 4.236 4.275 0.039 3 1 no 0.283 0 0
1 6 LYS QD 122 yes 80.0 98.3 0.365 0.372 0.006 2 0 no 0.257 0 0
1 6 LYS QG 90 no 85.0 95.9 0.055 0.057 0.002 5 0 no 0.609 0 1
1 9 VAL QG 5 no 100.0 99.3 16.378 16.501 0.123 26 15 no 0.264 0 0
1 10 GLU QG 120 yes 100.0 94.0 0.117 0.124 0.007 3 2 no 0.220 0 0
1 11 GLN QB 76 yes 90.0 92.3 0.301 0.326 0.025 6 1 no 0.326 0 0
1 12 LEU QB 18 yes 100.0 76.0 0.547 0.720 0.173 16 7 no 0.833 0 6
1 12 LEU QD 6 no 100.0 96.4 9.672 10.033 0.362 25 15 no 0.207 0 0
1 16 GLN QB 17 yes 95.0 79.8 0.428 0.536 0.108 17 12 no 0.201 0 0
1 16 GLN QG 64 yes 100.0 90.9 0.221 0.243 0.022 8 5 no 0.328 0 0
1 17 LYS QD 24 yes 100.0 96.7 0.473 0.490 0.016 14 10 no 0.288 0 0
1 17 LYS QG 43 no 45.0 77.9 0.313 0.401 0.088 10 8 no 0.833 0 14
1 18 ASN QB 45 yes 100.0 99.0 1.112 1.122 0.011 9 1 no 0.152 0 0
1 19 GLU QB 70 yes 100.0 94.3 0.593 0.629 0.036 7 2 no 0.196 0 0
1 19 GLU QG 74 no 15.0 17.5 0.009 0.049 0.040 7 5 no 0.623 0 1
1 20 PHE QD 65 no 100.0 98.5 30.901 31.363 0.462 8 6 no 0.351 0 0
1 21 LYS QB 66 no 30.0 58.0 0.019 0.033 0.014 7 1 no 0.545 0 1
1 21 LYS QD 54 no 80.0 49.2 0.078 0.159 0.081 9 6 no 0.764 0 6
1 21 LYS QE 84 no 5.0 100.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 PHE QB 23 no 100.0 99.8 0.045 0.045 0.000 14 9 no 0.509 0 1
1 24 PHE QD 49 no 100.0 99.9 39.268 39.300 0.032 9 3 no 0.291 0 0
1 24 PHE QE 113 no 100.0 100.0 16.054 16.054 0.000 3 0 no 0.000 0 0
1 25 ASP QB 32 yes 100.0 96.7 0.481 0.497 0.017 12 6 no 0.261 0 0
1 26 ILE QG 28 no 100.0 91.5 0.099 0.108 0.009 12 2 no 0.304 0 0
1 27 PHE QB 22 yes 100.0 99.1 1.905 1.922 0.017 14 5 no 0.174 0 0
1 27 PHE QD 80 no 100.0 96.6 13.366 13.841 0.476 6 2 no 0.351 0 0
1 27 PHE QE 99 no 100.0 99.9 3.309 3.314 0.005 5 4 no 0.196 0 0
1 28 VAL QG 2 no 100.0 98.7 9.795 9.926 0.132 29 8 no 0.295 0 0
1 29 LEU QB 31 yes 100.0 91.9 0.619 0.674 0.055 12 5 no 0.417 0 0
1 29 LEU QD 38 no 100.0 98.9 3.227 3.263 0.036 11 6 no 0.207 0 0
1 30 GLY QA 96 no 85.0 100.0 0.014 0.014 0.000 5 2 no 0.000 0 0
1 33 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLY QA 105 no 95.0 56.7 0.042 0.073 0.032 4 1 no 0.374 0 0
1 35 SER QB 21 no 75.0 30.8 0.018 0.059 0.041 14 2 no 0.539 0 1
1 36 ILE QG 69 no 95.0 98.5 0.082 0.083 0.001 7 2 no 0.529 0 2
1 37 SER QB 46 no 80.0 51.6 0.015 0.028 0.014 9 2 no 0.386 0 0
1 39 LYS QB 42 no 70.0 25.1 0.122 0.486 0.364 10 7 yes 0.648 0 22
1 39 LYS QG 63 no 85.0 75.8 0.275 0.363 0.088 8 5 no 0.372 0 0
1 40 GLU QB 59 no 65.0 48.6 0.005 0.010 0.005 8 2 no 0.172 0 0
1 40 GLU QG 56 yes 95.0 86.3 0.534 0.619 0.085 8 1 no 0.561 0 1
1 41 LEU QB 19 yes 100.0 96.3 2.042 2.121 0.079 15 5 no 0.252 0 0
1 41 LEU QD 8 no 100.0 97.4 7.968 8.182 0.214 24 13 no 0.417 0 0
1 42 GLY QA 26 no 100.0 93.8 0.618 0.659 0.041 13 6 no 0.607 0 1
1 44 VAL QG 12 no 100.0 100.0 14.535 14.539 0.005 21 6 no 0.109 0 0
1 46 ARG QB 116 no 100.0 100.0 0.063 0.063 0.000 3 1 no 0.247 0 0
1 46 ARG QD 98 yes 100.0 98.6 0.391 0.397 0.005 5 3 no 0.250 0 0
1 46 ARG QG 53 yes 100.0 91.9 1.397 1.521 0.124 9 5 no 0.250 0 0
1 47 MET QB 36 yes 100.0 99.7 0.299 0.300 0.001 11 5 no 0.076 0 0
1 47 MET QG 51 no 100.0 48.4 0.118 0.243 0.125 9 4 no 0.563 0 3
1 48 LEU QD 9 no 100.0 97.7 9.920 10.156 0.237 23 7 no 0.433 0 0
1 49 GLY QA 112 no 100.0 100.0 0.015 0.015 0.000 3 0 no 0.144 0 0
1 50 GLN QB 62 no 70.0 45.1 0.078 0.173 0.095 8 4 no 0.712 0 5
1 51 ASN QB 107 no 75.0 59.8 0.002 0.004 0.001 4 2 no 0.093 0 0
1 52 PRO QB 72 no 85.0 19.7 0.042 0.215 0.173 7 4 no 0.712 0 5
1 52 PRO QD 34 yes 100.0 69.1 0.518 0.750 0.231 12 8 no 0.712 0 5
1 52 PRO QG 39 no 100.0 100.0 0.030 0.030 0.000 11 8 no 0.209 0 0
1 54 PRO QB 58 yes 100.0 90.2 1.926 2.135 0.209 8 2 no 0.578 0 5
1 54 PRO QG 68 yes 100.0 74.2 0.489 0.659 0.170 7 2 no 0.415 0 0
1 55 GLU QB 111 yes 100.0 91.5 0.540 0.591 0.051 3 0 no 0.346 0 0
1 55 GLU QG 126 no 70.0 1.2 0.000 0.014 0.013 1 1 no 0.210 0 0
1 56 GLU QB 48 no 50.0 60.0 0.204 0.340 0.136 9 3 no 0.576 0 9
1 56 GLU QG 108 no 50.0 63.7 0.277 0.435 0.158 4 3 no 0.576 0 13
1 57 LEU QB 15 yes 100.0 85.8 0.236 0.275 0.039 17 6 no 0.279 0 0
1 57 LEU QD 1 no 100.0 98.7 6.478 6.564 0.087 32 16 no 0.432 0 0
1 58 GLN QG 104 no 70.0 38.3 0.097 0.252 0.155 4 1 no 0.660 0 8
1 60 MET QG 110 yes 95.0 89.6 0.168 0.187 0.020 3 0 no 0.421 0 0
1 61 ILE QG 30 yes 95.0 97.7 0.124 0.127 0.003 12 4 no 0.157 0 0
1 62 ASP QB 57 yes 100.0 90.3 4.764 5.276 0.512 8 2 no 0.264 0 0
1 63 GLU QB 79 yes 100.0 93.1 0.786 0.845 0.058 6 2 no 0.341 0 0
1 63 GLU QG 95 yes 100.0 99.4 0.761 0.766 0.005 5 2 no 0.139 0 0
1 64 VAL QG 11 no 100.0 97.6 5.224 5.353 0.129 22 6 no 0.506 0 1
1 65 ASP QB 44 yes 95.0 99.8 0.961 0.963 0.002 9 1 no 0.209 0 0
1 66 GLU QB 89 yes 75.0 94.5 0.304 0.321 0.018 5 0 no 0.230 0 0
1 66 GLU QG 115 yes 85.0 80.6 0.139 0.172 0.033 3 1 no 0.343 0 0
1 67 ASP QB 88 no 90.0 94.7 0.016 0.017 0.001 5 0 no 0.118 0 0
1 68 GLY QA 109 no 100.0 100.0 0.053 0.053 0.000 3 0 no 0.254 0 0
1 69 SER QB 103 no 100.0 99.4 0.011 0.011 0.000 4 1 no 0.463 0 0
1 70 GLY QA 25 no 100.0 70.6 0.073 0.103 0.030 13 4 no 0.345 0 0
1 72 VAL QG 4 no 100.0 100.0 14.312 14.318 0.006 28 9 no 0.214 0 0
1 73 ASP QB 29 no 30.0 90.6 0.266 0.294 0.028 12 4 no 0.980 0 6
1 74 PHE QB 67 no 100.0 100.0 0.083 0.083 0.000 7 2 no 0.296 0 0
1 74 PHE QD 61 no 100.0 99.7 50.469 50.637 0.168 8 4 no 0.394 0 0
1 74 PHE QE 82 no 100.0 99.4 37.729 37.943 0.215 6 3 no 0.915 0 4
1 75 ASP QB 81 yes 100.0 91.2 0.502 0.550 0.048 6 3 no 0.196 0 0
1 76 GLU QB 20 no 90.0 27.0 0.035 0.130 0.095 15 7 no 0.438 0 0
1 76 GLU QG 86 no 100.0 81.6 0.036 0.044 0.008 6 5 no 0.220 0 0
1 77 PHE QB 47 yes 95.0 90.3 1.795 1.988 0.193 9 3 no 0.491 0 0
1 77 PHE QD 106 no 100.0 94.4 0.299 0.316 0.018 4 2 no 0.251 0 0
1 77 PHE QE 71 no 100.0 96.4 7.799 8.093 0.294 7 3 no 0.670 0 4
1 78 LEU QB 27 yes 100.0 100.0 0.757 0.757 0.000 13 7 no 0.044 0 0
1 78 LEU QD 7 no 100.0 74.1 3.234 4.363 1.129 25 17 no 0.915 0 11
1 79 VAL QG 3 no 100.0 96.7 14.488 14.976 0.487 29 17 no 0.511 0 2
1 80 MET QB 121 no 10.0 51.7 0.003 0.006 0.003 3 3 no 0.000 0 0
1 81 MET QB 94 yes 90.0 80.3 0.250 0.311 0.061 5 1 no 0.232 0 0
1 81 MET QG 97 yes 95.0 92.8 1.805 1.944 0.139 5 3 no 0.499 0 0
1 82 VAL QG 16 no 100.0 95.2 16.056 16.858 0.802 17 7 no 0.321 0 0
1 83 ARG QB 50 no 95.0 74.6 0.056 0.075 0.019 9 4 no 0.511 0 2
1 83 ARG QG 78 no 95.0 87.4 0.011 0.012 0.002 6 2 no 0.280 0 0
1 90 LYS QB 93 yes 90.0 68.1 0.298 0.438 0.139 5 1 no 0.530 0 1
1 92 LYS QG 55 no 85.0 69.9 0.012 0.017 0.005 8 0 no 0.453 0 0
1 93 PHE QB 77 no 100.0 6.7 0.003 0.048 0.044 6 2 no 0.482 0 0
1 93 PHE QD 119 no 100.0 90.7 0.510 0.562 0.052 3 2 no 0.482 0 0
1 94 LYS QB 100 no 90.0 82.9 0.060 0.072 0.012 4 0 no 0.556 0 1
1 95 ARG QB 85 no 75.0 7.3 0.006 0.081 0.075 6 5 no 0.709 0 2
1 96 PRO QB 60 no 90.0 63.0 0.039 0.062 0.023 8 4 no 0.300 0 0
1 96 PRO QD 14 yes 80.0 36.9 0.130 0.352 0.222 18 8 no 0.855 0 5
1 98 LEU QD 75 no 80.0 98.3 1.157 1.176 0.019 6 0 no 0.218 0 0
1 101 VAL QG 92 no 90.0 82.4 2.324 2.821 0.497 5 1 no 0.418 0 0
1 102 ARG QB 102 yes 100.0 98.0 0.750 0.765 0.015 4 1 no 0.354 0 0
1 103 ILE QG 40 no 90.0 45.0 0.019 0.042 0.023 10 0 no 0.329 0 0
1 104 SER QB 87 no 85.0 69.1 0.087 0.127 0.039 5 0 no 0.536 0 1
1 108 MET QB 114 no 90.0 78.6 0.000 0.000 0.000 3 1 no 0.057 0 0
1 108 MET QG 52 yes 90.0 53.8 0.250 0.464 0.214 9 5 no 0.324 0 0
1 109 MET QB 123 no 20.0 92.9 0.179 0.192 0.014 2 1 yes 1.099 1 3
1 110 GLN QG 91 no 75.0 41.7 0.028 0.067 0.039 5 1 no 0.384 0 0
1 112 LEU QB 73 no 100.0 100.0 0.000 0.000 0.000 7 5 no 0.069 0 0
1 112 LEU QD 10 no 100.0 96.8 5.512 5.698 0.185 23 13 no 0.561 0 1
1 113 LEU QB 35 yes 100.0 90.3 0.296 0.328 0.032 11 4 no 0.195 0 0
1 113 LEU QD 13 no 90.0 82.1 1.341 1.633 0.292 21 13 yes 1.418 2 3
1 116 ARG QB 125 no 35.0 99.6 0.003 0.003 0.000 1 0 no 0.015 0 0
1 116 ARG QG 124 yes 90.0 99.6 0.241 0.242 0.001 1 0 no 0.118 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 7:18:01 AM GMT (wattos1)