NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630161 |
6gf2   |
27466 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gf2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 23.0
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 15.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 33.628
_Stereo_assign_list.Total_e_high_states 203.569
_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 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 3 MET QG 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 5 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLU QB 128 no 90.0 63.1 0.347 0.550 0.203 4 1 yes 1.313 1 1
1 6 GLU QG 127 no 40.0 43.5 0.043 0.100 0.056 4 1 no 0.469 0 0
1 7 GLU QB 73 no 90.0 89.6 0.890 0.993 0.103 13 4 no 0.658 0 1
1 7 GLU QG 87 no 70.0 81.1 0.518 0.639 0.121 11 4 no 0.485 0 0
1 8 LEU QB 24 no 100.0 99.9 0.736 0.737 0.001 20 8 no 0.090 0 0
1 8 LEU QD 15 no 80.0 63.4 1.313 2.071 0.758 23 11 no 0.195 0 0
1 9 PRO QB 37 no 30.0 100.0 0.001 0.001 0.000 18 12 no 0.000 0 0
1 9 PRO QD 13 no 30.0 53.0 0.060 0.113 0.053 24 16 no 0.701 0 2
1 9 PRO QG 65 no 90.0 100.0 0.085 0.085 0.000 14 8 no 0.000 0 0
1 10 LEU QB 33 yes 100.0 99.6 1.099 1.104 0.005 18 5 no 0.070 0 0
1 10 LEU QD 32 no 100.0 99.9 6.051 6.059 0.007 18 5 no 0.050 0 0
1 11 PHE QB 21 no 100.0 99.9 1.307 1.308 0.001 20 6 no 0.060 0 0
1 12 LEU QB 18 no 50.0 93.5 0.750 0.802 0.052 21 6 no 0.466 0 0
1 12 LEU QD 53 no 50.0 15.9 0.014 0.090 0.076 15 5 no 0.501 0 1
1 13 VAL QG 3 no 100.0 100.0 20.547 20.553 0.005 33 8 no 0.087 0 0
1 14 GLU QB 72 yes 100.0 99.2 0.745 0.751 0.006 13 4 no 0.073 0 0
1 14 GLU QG 63 no 100.0 81.7 0.428 0.523 0.096 14 4 no 0.138 0 0
1 15 SER QB 120 no 70.0 21.5 0.008 0.036 0.028 6 0 no 0.299 0 0
1 16 GLY QA 98 no 100.0 98.9 0.429 0.434 0.005 9 0 no 0.087 0 0
1 17 ASP QB 97 no 100.0 100.0 0.282 0.282 0.000 9 0 no 0.000 0 0
1 18 GLU QB 81 no 70.0 64.7 0.060 0.092 0.033 12 3 no 0.411 0 0
1 18 GLU QG 105 no 70.0 36.0 0.131 0.364 0.233 8 3 no 0.984 0 5
1 20 LYS QB 44 no 100.0 99.8 0.866 0.867 0.001 17 10 no 0.020 0 0
1 20 LYS QD 57 yes 100.0 99.8 0.631 0.633 0.002 15 10 no 0.053 0 0
1 20 LYS QE 82 no 100.0 100.0 0.022 0.022 0.000 12 8 no 0.000 0 0
1 20 LYS QG 28 no 100.0 100.0 2.198 2.198 0.000 19 12 no 0.000 0 0
1 21 ARG QB 104 yes 90.0 82.2 0.392 0.476 0.085 8 3 no 0.434 0 0
1 21 ARG QD 71 no 70.0 63.3 1.328 2.096 0.768 13 4 yes 1.526 3 6
1 21 ARG QG 103 no 60.0 63.0 1.292 2.051 0.759 8 3 yes 1.438 4 5
1 22 HIS QB 48 no 100.0 99.6 6.152 6.178 0.026 16 7 no 0.336 0 0
1 23 LEU QB 31 yes 100.0 99.8 1.962 1.966 0.003 18 4 no 0.118 0 0
1 23 LEU QD 10 no 100.0 99.8 2.635 2.639 0.004 24 8 no 0.076 0 0
1 24 LEU QB 80 no 100.0 99.3 0.273 0.275 0.002 12 2 no 0.072 0 0
1 24 LEU QD 94 yes 100.0 99.9 3.951 3.954 0.003 10 5 no 0.149 0 0
1 25 GLN QB 76 yes 90.0 85.2 0.236 0.277 0.041 13 6 no 0.598 0 1
1 25 GLN QE 111 no 100.0 63.8 0.480 0.752 0.272 8 6 no 0.143 0 0
1 25 GLN QG 64 no 70.0 44.9 0.147 0.327 0.180 14 6 no 0.783 0 3
1 26 VAL QG 14 no 90.0 85.0 5.645 6.644 0.998 23 7 yes 1.308 1 5
1 27 ARG QB 42 yes 100.0 85.7 1.474 1.720 0.245 17 8 no 0.508 0 2
1 27 ARG QD 95 no 90.0 77.0 0.075 0.097 0.022 10 6 no 0.508 0 2
1 27 ARG QG 86 yes 90.0 37.8 0.164 0.434 0.270 11 4 yes 1.166 1 3
1 28 ARG QB 91 no 100.0 70.0 0.324 0.463 0.139 10 3 no 0.439 0 0
1 28 ARG QD 93 no 70.0 24.3 0.305 1.252 0.947 10 4 yes 1.511 2 9
1 28 ARG QG 85 yes 100.0 68.9 0.154 0.223 0.069 11 4 no 0.308 0 0
1 29 SER QB 113 no 60.0 39.1 0.220 0.562 0.343 7 0 no 0.938 0 4
1 30 SER QB 41 no 40.0 0.2 0.002 1.359 1.356 17 6 no 0.248 0 0
1 31 SER QB 79 no 60.0 21.3 0.153 0.721 0.568 12 0 no 0.973 0 9
1 32 VAL QG 5 no 100.0 100.0 11.953 11.957 0.003 29 5 no 0.048 0 0
1 34 GLN QB 60 no 90.0 78.9 0.949 1.203 0.254 14 3 no 0.911 0 6
1 34 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 GLN QG 102 no 30.0 23.1 0.209 0.904 0.695 8 3 yes 1.568 3 8
1 35 VAL QG 7 no 60.0 70.6 1.955 2.768 0.813 27 4 yes 1.496 12 21
1 36 LYS QB 20 yes 100.0 89.3 2.214 2.479 0.266 21 14 no 0.558 0 1
1 36 LYS QD 19 no 80.0 7.0 0.132 1.869 1.737 21 12 no 0.569 0 1
1 36 LYS QE 26 no 90.0 77.6 0.325 0.418 0.094 20 16 no 0.558 0 1
1 36 LYS QG 29 yes 100.0 93.6 0.847 0.905 0.058 19 15 no 0.359 0 0
1 38 MET QB 70 no 80.0 59.7 0.736 1.232 0.496 13 4 yes 1.437 2 3
1 38 MET QG 40 no 60.0 13.2 0.295 2.240 1.945 17 6 no 0.149 0 0
1 39 ILE QG 49 no 100.0 99.9 1.656 1.658 0.002 15 0 no 0.063 0 0
1 40 GLU QB 35 yes 100.0 100.0 0.234 0.234 0.000 18 8 no 0.000 0 0
1 40 GLU QG 69 no 90.0 89.7 0.090 0.100 0.010 13 4 no 0.253 0 0
1 42 LYS QB 11 no 100.0 99.8 3.450 3.458 0.008 24 11 no 0.115 0 0
1 42 LYS QD 43 no 100.0 84.8 1.387 1.634 0.248 17 9 no 0.115 0 0
1 42 LYS QE 101 no 90.0 79.6 0.079 0.099 0.020 9 6 no 0.191 0 0
1 42 LYS QG 110 yes 100.0 97.7 1.052 1.076 0.024 8 5 no 0.191 0 0
1 44 GLY QA 84 no 100.0 99.9 1.882 1.884 0.002 11 0 no 0.063 0 0
1 45 ILE QG 51 no 100.0 99.3 2.249 2.266 0.017 15 2 no 0.202 0 0
1 46 ILE QG 96 yes 100.0 100.0 1.268 1.268 0.000 9 0 no 0.013 0 0
1 47 PRO QB 77 yes 100.0 92.9 0.324 0.348 0.025 13 8 no 0.137 0 0
1 47 PRO QD 9 yes 100.0 99.9 3.478 3.480 0.003 24 8 no 0.092 0 0
1 47 PRO QG 54 no 60.0 14.5 0.043 0.294 0.251 15 8 no 0.516 0 2
1 48 GLU QB 52 no 100.0 99.9 0.443 0.443 0.000 15 4 no 0.032 0 0
1 48 GLU QG 47 yes 100.0 100.0 0.326 0.326 0.000 16 4 no 0.000 0 0
1 50 GLN QB 68 no 100.0 92.0 0.241 0.262 0.021 13 4 no 0.305 0 0
1 50 GLN QE 4 no 90.0 40.2 0.428 1.065 0.637 30 12 no 0.406 0 0
1 50 GLN QG 23 no 50.0 81.8 0.572 0.699 0.127 20 8 yes 1.027 2 9
1 51 ILE QG 78 no 100.0 94.2 1.080 1.147 0.067 12 0 no 0.355 0 0
1 52 VAL QG 6 no 70.0 47.1 2.244 4.762 2.518 28 15 yes 1.463 14 36
1 54 LEU QB 34 yes 100.0 99.9 0.699 0.700 0.001 18 8 no 0.025 0 0
1 54 LEU QD 2 no 100.0 99.8 12.535 12.556 0.021 35 15 no 0.209 0 0
1 55 ASN QB 114 yes 80.0 74.2 0.290 0.390 0.100 7 3 no 0.583 0 2
1 55 ASN QD 25 no 100.0 63.6 0.701 1.102 0.400 20 10 no 0.583 0 2
1 56 GLY QA 112 yes 100.0 99.9 1.505 1.507 0.002 7 0 no 0.076 0 0
1 57 LYS QB 92 no 100.0 90.3 0.488 0.541 0.053 10 4 no 0.648 0 1
1 57 LYS QD 75 no 100.0 94.8 0.439 0.463 0.024 13 6 no 0.198 0 0
1 57 LYS QE 123 no 70.0 56.6 0.295 0.522 0.227 6 4 no 0.677 0 5
1 57 LYS QG 117 no 50.0 33.5 0.059 0.175 0.116 7 4 no 0.677 0 2
1 58 ARG QB 121 no 70.0 50.8 0.276 0.543 0.267 6 3 no 0.946 0 3
1 58 ARG QD 90 no 90.0 84.0 2.363 2.814 0.452 10 3 yes 1.392 2 4
1 58 ARG QG 107 no 30.0 63.7 0.116 0.182 0.066 8 4 no 0.399 0 0
1 59 LEU QB 8 yes 100.0 44.9 0.595 1.323 0.729 24 8 no 0.264 0 0
1 59 LEU QD 1 no 100.0 75.5 4.633 6.139 1.506 40 16 yes 1.353 7 7
1 60 GLU QB 62 no 90.0 37.0 0.059 0.158 0.100 14 4 no 0.940 0 1
1 60 GLU QG 100 no 60.0 94.7 0.156 0.165 0.009 9 4 no 0.169 0 0
1 61 ASP QB 119 no 50.0 73.5 0.024 0.032 0.009 6 0 no 0.507 0 1
1 62 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QB 22 no 90.0 84.2 0.084 0.100 0.016 20 8 no 0.561 0 1
1 63 LYS QD 106 no 70.0 41.3 0.271 0.655 0.384 8 4 yes 1.522 1 10
1 63 LYS QE 116 no 70.0 67.3 0.194 0.288 0.094 7 4 no 0.702 0 1
1 63 LYS QG 88 no 50.0 25.8 0.256 0.990 0.734 11 6 yes 1.183 3 4
1 64 MET QB 27 no 100.0 96.5 0.519 0.538 0.019 19 4 no 0.152 0 0
1 64 MET QG 46 yes 90.0 98.9 0.154 0.156 0.002 16 4 no 0.129 0 0
1 65 MET QB 30 no 40.0 33.5 0.584 1.747 1.162 18 4 yes 1.666 8 8
1 65 MET QG 67 yes 100.0 76.3 0.491 0.643 0.153 13 4 no 0.615 0 4
1 67 ASP QB 45 yes 100.0 26.9 0.172 0.638 0.466 16 2 yes 1.430 3 4
1 68 TYR QB 17 no 100.0 99.2 1.221 1.231 0.010 21 2 no 0.116 0 0
1 69 GLY QA 125 no 100.0 100.0 0.069 0.069 0.000 5 0 no 0.000 0 0
1 70 ILE QG 59 yes 80.0 72.9 2.821 3.868 1.047 14 1 yes 1.453 6 6
1 71 ARG QB 74 no 70.0 39.5 0.311 0.787 0.476 13 6 no 0.744 0 3
1 71 ARG QD 109 no 70.0 39.5 0.094 0.239 0.145 8 5 no 0.735 0 2
1 71 ARG QG 115 yes 100.0 89.8 0.458 0.510 0.052 7 4 no 0.457 0 0
1 72 LYS QB 56 yes 90.0 79.7 0.859 1.078 0.219 15 10 no 0.424 0 0
1 72 LYS QD 55 no 70.0 15.7 0.085 0.540 0.455 15 9 no 0.701 0 1
1 72 LYS QE 122 no 50.0 23.6 0.084 0.358 0.273 6 4 no 0.942 0 5
1 72 LYS QG 108 yes 100.0 56.9 0.383 0.673 0.290 8 5 no 0.877 0 4
1 73 GLY QA 83 no 100.0 100.0 0.930 0.930 0.000 11 0 no 0.000 0 0
1 74 ASN QB 61 yes 90.0 92.4 0.309 0.334 0.025 14 4 no 0.447 0 0
1 74 ASN QD 12 no 100.0 97.8 4.237 4.331 0.094 24 15 no 0.457 0 0
1 75 LEU QB 36 no 100.0 99.9 1.608 1.610 0.002 18 10 no 0.078 0 0
1 75 LEU QD 16 no 100.0 100.0 12.618 12.620 0.002 22 9 no 0.098 0 0
1 76 LEU QB 39 no 100.0 99.9 0.464 0.464 0.000 17 5 no 0.042 0 0
1 76 LEU QD 99 no 70.0 82.7 0.226 0.274 0.047 9 2 yes 0.729 0 7
1 77 PHE QB 58 no 100.0 99.5 0.557 0.560 0.003 14 0 no 0.114 0 0
1 78 LEU QB 50 yes 100.0 99.8 0.159 0.160 0.000 15 2 no 0.038 0 0
1 78 LEU QD 38 no 70.0 56.8 4.908 8.636 3.728 17 5 yes 2.094 11 25
1 80 SER QB 66 no 60.0 56.4 0.222 0.395 0.172 13 2 no 0.894 0 2
1 81 TYR QB 89 no 70.0 91.7 0.238 0.259 0.021 10 0 no 0.207 0 0
1 82 SER QB 124 no 40.0 27.0 0.060 0.222 0.162 5 0 yes 1.082 1 1
1 83 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 1:46:33 PM GMT (wattos1)