NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
632985 |
6bi6   |
30370 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6bi6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 20.5
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 27.9
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 52.775
_Stereo_assign_list.Total_e_high_states 242.460
_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 5 LEU QB 121 no 86.7 98.4 0.001 0.001 0.000 1 0 no 0.067 0 0
1 5 LEU QD 81 no 73.3 53.1 0.419 0.788 0.369 4 0 no 0.985 0 7
1 6 GLN QB 50 no 73.3 20.0 0.079 0.396 0.317 7 0 yes 1.395 2 5
1 6 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LEU QD 41 yes 80.0 48.0 1.316 2.744 1.428 8 0 yes 2.497 5 6
1 8 SER QB 94 no 33.3 70.0 0.031 0.044 0.013 3 0 no 0.281 0 0
1 14 PRO QB 112 yes 100.0 99.4 0.181 0.182 0.001 2 0 no 0.087 0 0
1 15 GLN QG 111 no 20.0 37.3 0.003 0.009 0.006 2 0 no 0.258 0 0
1 16 ASN QB 35 no 60.0 4.7 0.036 0.761 0.726 9 0 yes 1.341 6 8
1 16 ASN QD 68 no 46.7 91.6 0.443 0.483 0.040 5 0 yes 1.754 2 3
1 17 TYR QB 54 no 100.0 86.0 1.670 1.943 0.273 7 3 no 0.792 0 1
1 18 ARG QB 64 no 53.3 56.4 0.165 0.293 0.128 6 2 no 0.835 0 4
1 18 ARG QD 88 no 40.0 26.4 0.049 0.185 0.136 4 2 no 0.835 0 4
1 18 ARG QG 85 no 60.0 1.7 0.001 0.055 0.054 4 1 no 0.792 0 1
1 19 TRP QB 7 no 100.0 99.9 0.849 0.850 0.001 17 1 no 0.069 0 0
1 20 SER QB 11 no 93.3 95.7 1.415 1.478 0.063 16 7 no 0.774 0 1
1 22 GLY QA 46 yes 100.0 97.3 5.050 5.190 0.140 8 2 no 0.062 0 0
1 23 PHE QB 24 yes 93.3 79.6 0.158 0.199 0.040 12 7 no 0.445 0 0
1 25 GLY QA 110 yes 100.0 99.2 0.467 0.471 0.004 2 0 no 0.086 0 0
1 26 SER QB 49 no 86.7 71.0 0.264 0.372 0.108 8 4 no 0.445 0 0
1 27 LYS QB 6 yes 100.0 53.6 0.157 0.293 0.136 18 8 no 0.307 0 0
1 27 LYS QD 45 yes 93.3 65.3 6.533 10.007 3.474 8 2 yes 1.431 1 2
1 27 LYS QE 78 no 40.0 54.3 0.539 0.992 0.454 5 3 yes 1.302 2 9
1 27 LYS QG 5 yes 100.0 95.3 5.896 6.184 0.288 18 6 no 0.193 0 0
1 28 VAL QG 2 no 100.0 53.5 6.089 11.389 5.300 26 7 yes 2.161 22 23
1 30 PRO QD 93 yes 100.0 99.3 1.106 1.114 0.008 3 0 no 0.099 0 0
1 30 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ILE QG 26 no 93.3 89.8 0.313 0.348 0.036 11 2 no 0.732 0 1
1 32 PRO QB 99 no 100.0 99.6 0.311 0.312 0.001 3 1 no 0.067 0 0
1 32 PRO QD 44 yes 100.0 97.9 0.292 0.298 0.006 8 2 no 0.109 0 0
1 34 ASN QB 84 no 100.0 100.0 0.098 0.098 0.000 4 1 no 0.000 0 0
1 34 ASN QD 15 yes 100.0 98.8 0.772 0.781 0.009 13 3 no 0.106 0 0
1 35 GLY QA 67 no 80.0 99.3 0.958 0.965 0.007 5 0 no 0.110 0 0
1 36 PRO QB 92 no 60.0 98.6 0.164 0.166 0.002 3 0 no 0.083 0 0
1 38 GLY QA 80 no 53.3 45.3 0.071 0.156 0.085 4 0 no 0.482 0 0
1 39 ASP QB 52 no 93.3 53.0 0.145 0.274 0.129 7 2 yes 1.164 1 1
1 40 ASN QB 108 no 53.3 98.3 0.953 0.969 0.016 2 0 no 0.451 0 0
1 41 SER QB 60 no 66.7 91.7 0.275 0.300 0.025 6 1 no 0.522 0 1
1 42 LEU QB 43 yes 100.0 99.8 0.525 0.526 0.001 8 2 no 0.089 0 0
1 42 LEU QD 1 no 93.3 93.1 28.336 30.431 2.095 47 14 yes 2.479 11 17
1 43 VAL QG 10 no 100.0 94.8 1.712 1.806 0.094 16 4 yes 1.022 1 1
1 45 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 LEU QD 91 no 40.0 34.6 0.615 1.776 1.161 3 0 yes 2.403 6 6
1 48 LEU QB 115 no 86.7 96.5 0.027 0.028 0.001 2 1 no 0.615 0 1
1 48 LEU QD 48 no 60.0 28.2 1.101 3.905 2.804 8 3 yes 2.583 11 13
1 49 SER QB 77 no 53.3 10.6 0.506 4.757 4.251 5 3 yes 1.430 7 15
1 50 PRO QB 98 yes 86.7 89.0 0.363 0.407 0.045 3 1 no 0.306 0 0
1 51 ASP QB 57 no 46.7 31.2 0.023 0.073 0.050 6 0 no 0.484 0 0
1 53 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 ASN QB 87 no 53.3 47.4 0.075 0.158 0.083 4 2 no 0.606 0 6
1 54 ASN QD 86 no 100.0 26.8 0.041 0.151 0.111 4 2 no 0.565 0 4
1 56 TRP QB 107 no 100.0 99.9 0.374 0.374 0.000 2 0 no 0.061 0 0
1 57 SER QB 106 no 46.7 44.4 0.014 0.031 0.017 2 0 no 0.342 0 0
1 58 VAL QG 12 no 93.3 98.8 8.165 8.267 0.103 15 2 yes 1.045 1 1
1 59 MET QB 105 no 40.0 95.7 0.044 0.046 0.002 2 0 no 0.097 0 0
1 59 MET QG 114 no 46.7 33.8 0.275 0.814 0.539 2 1 yes 1.056 3 6
1 60 TYR QB 63 yes 100.0 86.0 1.271 1.478 0.207 6 2 no 0.000 0 0
1 61 LYS QB 59 no 46.7 45.7 1.036 2.265 1.229 6 1 no 0.081 0 0
1 61 LYS QG 25 no 53.3 71.5 0.993 1.390 0.397 11 1 no 0.523 0 2
1 62 LEU QB 83 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.035 0 0
1 62 LEU QD 13 no 46.7 2.9 0.164 5.651 5.487 14 4 yes 2.683 24 42
1 63 SER QB 40 no 73.3 96.8 0.463 0.478 0.015 9 4 yes 1.115 1 2
1 64 GLN QB 90 no 100.0 87.7 0.015 0.017 0.002 3 0 no 0.086 0 0
1 64 GLN QG 104 no 33.3 62.6 0.004 0.006 0.002 2 0 no 0.151 0 0
1 66 LEU QB 39 no 73.3 80.1 0.202 0.252 0.050 9 2 no 0.506 0 1
1 66 LEU QD 23 no 60.0 56.0 2.017 3.598 1.582 12 5 yes 1.929 20 36
1 67 SER QB 103 no 33.3 60.4 0.042 0.070 0.028 2 0 no 0.474 0 0
1 68 ASP QB 34 yes 100.0 99.6 1.597 1.603 0.007 9 0 no 0.104 0 0
1 69 ILE QG 33 no 93.3 94.4 1.632 1.729 0.097 9 0 yes 1.133 1 1
1 71 VAL QG 22 no 100.0 99.6 9.377 9.416 0.039 12 4 no 0.501 0 1
1 72 PRO QB 102 no 100.0 95.4 0.095 0.099 0.005 2 0 no 0.081 0 0
1 72 PRO QD 62 yes 100.0 99.9 0.674 0.675 0.001 6 2 no 0.068 0 0
1 72 PRO QG 76 no 100.0 99.9 2.207 2.208 0.001 5 3 no 0.067 0 0
1 73 CYS QB 30 yes 93.3 73.4 1.359 1.850 0.492 10 6 yes 1.570 4 4
1 74 SER QB 27 no 93.3 94.7 1.554 1.640 0.087 11 4 yes 1.089 1 1
1 75 VAL QG 4 no 86.7 85.9 12.393 14.434 2.041 18 6 yes 1.731 8 13
1 76 LEU QB 66 no 73.3 60.4 0.188 0.311 0.123 5 0 no 0.649 0 4
1 76 LEU QD 9 no 73.3 73.2 5.442 7.431 1.989 16 4 yes 2.380 18 33
1 78 CYS QB 101 no 80.0 44.9 0.052 0.117 0.064 2 0 no 0.898 0 3
1 79 GLU QB 75 yes 86.7 86.0 1.966 2.285 0.320 5 2 yes 1.264 1 5
1 79 GLU QG 82 no 93.3 85.3 0.287 0.336 0.049 4 1 no 0.238 0 0
1 80 GLY QA 97 no 100.0 99.7 0.195 0.196 0.001 3 1 no 0.060 0 0
1 81 GLU QG 117 no 20.0 94.2 0.002 0.002 0.000 1 0 no 0.043 0 0
1 84 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 84 LEU QD 38 no 73.3 73.4 7.184 9.785 2.601 9 2 yes 2.464 9 10
1 85 PHE QB 31 no 100.0 92.5 5.285 5.717 0.431 10 7 no 0.089 0 0
1 86 VAL QG 3 yes 100.0 98.7 19.644 19.912 0.269 24 4 no 0.125 0 0
1 87 ASN QB 16 no 100.0 94.1 2.635 2.800 0.165 13 5 no 0.095 0 0
1 87 ASN QD 8 no 46.7 14.5 0.148 1.020 0.872 17 11 no 0.097 0 0
1 88 ARG QD 29 no 80.0 62.9 0.586 0.931 0.345 10 4 no 0.935 0 6
1 89 GLN QB 100 no 100.0 100.0 0.025 0.025 0.000 2 0 no 0.000 0 0
1 89 GLN QE 18 no 100.0 97.3 4.871 5.007 0.137 13 7 yes 1.352 1 1
1 89 GLN QG 21 no 100.0 97.4 0.209 0.215 0.005 12 4 no 0.092 0 0
1 90 ASP QB 20 yes 80.0 79.3 0.138 0.174 0.036 12 4 no 0.501 0 1
1 91 GLU QB 96 no 40.0 85.1 0.038 0.045 0.007 3 1 no 0.228 0 0
1 92 PHE QB 37 no 53.3 41.3 1.371 3.318 1.947 9 1 yes 2.789 9 12
1 96 CYS QB 14 no 100.0 99.8 1.315 1.317 0.003 13 0 no 0.066 0 0
1 97 ARG QB 95 no 60.0 89.0 0.185 0.208 0.023 3 1 no 0.127 0 0
1 97 ARG QD 51 yes 80.0 65.7 0.501 0.763 0.262 7 2 yes 1.128 2 4
1 98 LEU QB 28 yes 100.0 99.8 1.274 1.277 0.003 10 3 no 0.110 0 0
1 98 LEU QD 19 yes 100.0 99.9 2.227 2.230 0.003 12 3 no 0.110 0 0
1 99 LYS QE 58 no 73.3 45.3 0.361 0.798 0.436 6 1 yes 1.527 3 4
1 99 LYS QG 36 no 100.0 99.9 0.820 0.821 0.001 9 1 no 0.078 0 0
1 100 ASN QB 65 no 33.3 16.1 0.051 0.314 0.263 5 0 yes 1.280 3 3
1 100 ASN QD 56 no 60.0 75.7 0.299 0.395 0.096 6 0 no 0.957 0 1
1 101 PHE QB 17 no 93.3 89.5 1.530 1.710 0.179 13 6 no 0.089 0 0
1 102 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 103 VAL QG 42 yes 93.3 67.2 0.149 0.221 0.073 8 1 no 0.831 0 2
1 105 ILE QG 55 no 80.0 53.5 0.002 0.004 0.002 6 0 no 0.198 0 0
1 107 GLU QB 74 no 53.3 55.2 0.868 1.574 0.706 5 2 yes 1.084 2 6
1 108 PRO QB 79 no 100.0 99.4 0.468 0.471 0.003 4 0 no 0.114 0 0
1 108 PRO QD 73 no 100.0 71.1 1.664 2.341 0.676 5 2 yes 1.434 5 9
1 108 PRO QG 116 no 100.0 100.0 0.012 0.012 0.000 1 0 no 0.275 0 0
1 109 PHE QB 71 no 60.0 8.6 0.160 1.845 1.686 5 1 yes 1.427 3 6
1 110 SER QB 61 no 86.7 65.7 1.072 1.632 0.560 6 2 yes 1.683 3 5
1 111 ASN QB 70 no 73.3 86.1 1.677 1.948 0.271 5 1 no 0.637 0 2
1 113 ASN QB 47 no 80.0 12.9 0.030 0.233 0.203 8 3 no 0.616 0 2
1 113 ASN QD 53 yes 100.0 96.7 0.165 0.171 0.006 7 3 no 0.101 0 0
1 114 PRO QB 89 no 86.7 98.6 0.741 0.752 0.010 3 0 no 0.168 0 0
1 114 PRO QD 32 no 93.3 98.3 1.440 1.465 0.025 9 0 no 0.529 0 1
1 114 PRO QG 72 no 100.0 91.0 5.511 6.054 0.544 5 2 no 0.953 0 4
1 115 PHE QB 69 no 53.3 43.9 0.341 0.777 0.435 5 1 no 0.953 0 11
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 8:08:50 AM GMT (wattos1)