NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598882 |
2mwy   |
25377 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 29.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 81.582
_Stereo_assign_list.Total_e_high_states 238.436
_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 66 no 100.0 100.0 1.088 1.088 0.000 6 0 no 0.057 0 0
1 3 ASN QB 117 no 55.0 27.7 0.605 2.182 1.577 2 1 no 0.713 0 3
1 3 ASN QD 83 yes 100.0 57.9 5.729 9.887 4.157 5 2 no 0.111 0 0
1 4 GLN QE 92 no 70.0 99.2 0.318 0.321 0.003 4 0 no 0.154 0 0
1 4 GLN QG 55 no 70.0 34.5 0.434 1.257 0.823 7 1 yes 1.550 6 7
1 5 VAL QG 16 yes 90.0 87.5 4.456 5.094 0.638 12 0 yes 1.787 5 10
1 6 ARG QB 71 no 75.0 80.4 0.263 0.327 0.064 6 2 no 0.000 0 0
1 6 ARG QG 91 no 45.0 100.0 0.201 0.201 0.000 4 0 no 0.000 0 0
1 7 PRO QD 31 no 100.0 100.0 0.261 0.261 0.000 10 1 no 0.008 0 0
1 7 PRO QG 108 yes 100.0 100.0 2.246 2.247 0.000 3 1 no 0.042 0 0
1 8 LYS QB 62 no 70.0 38.9 0.135 0.346 0.211 7 3 no 0.419 0 0
1 10 PRO QB 116 no 80.0 76.3 2.109 2.763 0.654 2 1 no 0.091 0 0
1 10 PRO QD 39 yes 95.0 97.8 2.002 2.046 0.044 9 2 no 0.657 0 1
1 11 LEU QB 61 no 95.0 96.9 0.022 0.023 0.001 7 3 no 0.318 0 0
1 11 LEU QD 22 no 55.0 16.6 0.581 3.500 2.919 12 5 yes 2.240 19 54
1 12 LEU QB 54 no 50.0 71.5 0.009 0.013 0.004 7 1 no 0.144 0 0
1 12 LEU QD 6 no 50.0 16.6 1.277 7.689 6.412 17 3 yes 1.634 36 74
1 13 LYS QB 90 no 80.0 75.8 0.037 0.049 0.012 4 0 no 0.283 0 0
1 13 LYS QG 105 no 80.0 63.6 0.058 0.091 0.033 3 0 no 0.581 0 2
1 14 ILE QG 45 no 45.0 1.0 0.003 0.268 0.265 8 0 no 0.669 0 9
1 15 LEU QB 25 no 100.0 100.0 0.210 0.210 0.000 11 2 no 0.000 0 0
1 15 LEU QD 3 no 50.0 9.6 1.285 13.396 12.111 20 8 yes 3.116 47 95
1 21 GLN QB 67 no 100.0 99.8 0.124 0.124 0.000 6 1 no 0.047 0 0
1 21 GLN QE 98 yes 85.0 99.1 0.673 0.679 0.006 4 1 no 0.209 0 0
1 21 GLN QG 104 no 100.0 100.0 0.064 0.064 0.000 3 0 no 0.607 0 1
1 22 GLY QA 78 yes 100.0 99.7 0.247 0.248 0.001 5 0 no 0.050 0 0
1 23 GLU QB 89 yes 85.0 98.0 0.431 0.440 0.009 4 0 no 0.356 0 0
1 23 GLU QG 97 no 40.0 21.7 0.074 0.341 0.267 4 1 no 0.563 0 1
1 24 MET QG 88 no 75.0 50.4 0.335 0.666 0.330 4 0 yes 1.437 3 5
1 25 PHE QB 37 yes 100.0 78.1 8.002 10.251 2.249 10 6 no 0.151 0 0
1 27 VAL QG 11 no 70.0 60.7 13.343 21.983 8.640 14 5 yes 3.087 73 129
1 28 LYS QB 96 no 35.0 21.9 0.035 0.159 0.124 4 1 no 0.164 0 0
1 28 LYS QD 77 no 80.0 87.3 0.094 0.107 0.014 5 0 no 0.870 0 1
1 28 LYS QE 60 no 70.0 33.9 1.029 3.039 2.009 7 3 yes 1.724 12 25
1 28 LYS QG 95 no 60.0 75.1 0.009 0.012 0.003 4 1 no 0.128 0 0
1 29 GLU QB 20 no 90.0 42.3 0.130 0.308 0.178 12 4 no 0.024 0 0
1 29 GLU QG 87 no 20.0 100.0 0.007 0.007 0.000 4 0 no 0.004 0 0
1 30 VAL QG 8 yes 100.0 100.0 16.800 16.804 0.004 15 6 no 0.040 0 0
1 31 MET QB 58 yes 100.0 11.9 0.906 7.614 6.708 7 2 no 0.042 0 0
1 32 HIS QB 44 yes 100.0 99.1 0.265 0.267 0.002 8 0 no 0.046 0 0
1 33 TYR QB 48 yes 100.0 48.2 0.396 0.822 0.426 8 2 no 0.020 0 0
1 34 LEU QB 14 no 95.0 92.5 0.739 0.799 0.060 13 3 no 0.584 0 1
1 34 LEU QD 5 yes 95.0 85.3 8.453 9.913 1.461 18 4 yes 1.044 1 7
1 35 GLY QA 30 no 100.0 99.6 0.061 0.061 0.000 10 1 no 0.584 0 1
1 36 GLN QE 65 no 40.0 99.8 0.022 0.022 0.000 6 0 no 0.028 0 0
1 37 TYR QB 10 yes 100.0 96.8 1.290 1.332 0.043 14 1 no 0.100 0 0
1 38 ILE QG 53 no 95.0 100.0 0.003 0.003 0.000 7 0 no 0.003 0 0
1 39 MET QB 29 yes 100.0 100.0 1.230 1.230 0.000 10 0 no 0.016 0 0
1 40 VAL QG 12 no 100.0 92.2 11.227 12.173 0.946 13 1 no 0.083 0 0
1 41 LYS QB 82 yes 100.0 100.0 0.975 0.975 0.000 5 1 no 0.015 0 0
1 41 LYS QD 115 yes 75.0 78.7 0.113 0.144 0.031 2 0 no 0.408 0 0
1 42 GLN QE 52 no 95.0 96.2 2.177 2.264 0.087 7 0 yes 1.317 1 1
1 43 LEU QB 46 no 75.0 65.6 1.417 2.159 0.742 8 1 yes 1.359 4 6
1 44 TYR QB 28 yes 100.0 84.5 2.951 3.492 0.541 11 5 yes 1.459 6 6
1 45 ASP QB 17 yes 90.0 29.4 0.503 1.709 1.207 12 2 yes 1.084 2 11
1 46 GLN QB 40 yes 85.0 78.7 0.808 1.027 0.219 9 4 no 0.879 0 3
1 46 GLN QE 36 no 70.0 43.5 1.869 4.300 2.431 10 5 yes 1.432 5 20
1 47 GLN QB 103 no 95.0 95.2 0.216 0.227 0.011 3 0 no 0.449 0 0
1 47 GLN QE 73 yes 80.0 44.8 0.290 0.648 0.358 6 4 no 0.879 0 4
1 48 GLU QG 102 no 60.0 56.4 0.084 0.149 0.065 3 0 no 0.720 0 3
1 49 GLN QB 47 yes 80.0 98.4 1.870 1.901 0.031 8 2 no 0.452 0 0
1 49 GLN QE 23 no 100.0 99.9 1.977 1.978 0.001 11 1 no 0.062 0 0
1 49 GLN QG 51 yes 80.0 86.5 3.043 3.517 0.474 7 0 yes 1.547 4 7
1 50 HIS QB 7 no 95.0 82.2 1.777 2.160 0.384 16 10 yes 1.067 2 11
1 51 MET QB 81 no 90.0 75.4 0.328 0.435 0.107 5 1 yes 1.050 2 2
1 52 VAL QG 2 yes 95.0 91.2 11.523 12.632 1.109 25 6 yes 2.233 9 13
1 53 TYR QB 70 yes 95.0 73.8 0.575 0.779 0.204 6 2 no 0.167 0 0
1 54 CYS QB 27 no 100.0 93.4 1.064 1.139 0.075 11 3 no 0.066 0 0
1 57 ASP QB 38 yes 100.0 100.0 0.317 0.317 0.000 9 1 no 0.039 0 0
1 58 LEU QB 64 no 70.0 99.8 0.021 0.021 0.000 6 0 no 0.023 0 0
1 59 LEU QB 101 no 100.0 100.0 0.072 0.072 0.000 3 0 no 0.000 0 0
1 59 LEU QD 26 no 45.0 30.9 0.104 0.336 0.232 11 3 yes 1.094 2 10
1 61 GLU QG 63 no 60.0 60.5 0.096 0.158 0.062 6 0 no 0.892 0 4
1 62 LEU QB 43 no 70.0 80.3 0.592 0.738 0.146 8 0 yes 1.268 7 14
1 63 LEU QB 21 no 100.0 81.9 5.198 6.347 1.149 12 5 no 0.596 0 1
1 63 LEU QD 4 yes 85.0 62.5 1.511 2.416 0.905 19 6 yes 1.642 9 12
1 65 ARG QB 94 yes 100.0 100.0 0.320 0.320 0.000 4 1 no 0.033 0 0
1 65 ARG QG 80 no 80.0 94.5 1.179 1.248 0.069 5 1 no 0.934 0 2
1 66 GLN QB 114 no 55.0 3.7 0.011 0.309 0.297 2 0 no 0.841 0 9
1 67 SER QB 9 no 65.0 64.1 1.205 1.880 0.675 14 1 yes 1.191 3 35
1 68 PHE QB 72 no 95.0 99.6 0.159 0.159 0.001 6 3 no 0.051 0 0
1 69 SER QB 57 yes 85.0 62.8 0.795 1.266 0.470 7 2 yes 1.848 2 4
1 70 VAL QG 1 no 90.0 54.8 1.387 2.533 1.146 29 8 yes 1.134 9 29
1 71 LYS QB 56 yes 85.0 66.0 1.656 2.508 0.852 7 2 yes 2.171 5 6
1 71 LYS QD 120 no 15.0 82.6 0.109 0.132 0.023 1 0 no 0.245 0 0
1 71 LYS QG 93 no 55.0 67.7 0.253 0.373 0.121 4 1 no 0.420 0 0
1 72 ASP QB 59 no 65.0 27.3 0.613 2.243 1.630 7 3 yes 1.685 12 16
1 73 PRO QD 76 no 100.0 100.0 1.216 1.217 0.000 5 0 no 0.040 0 0
1 73 PRO QG 119 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 75 PRO QB 100 no 100.0 17.8 0.080 0.447 0.367 4 2 no 0.383 0 0
1 75 PRO QD 75 no 100.0 100.0 0.007 0.007 0.000 5 0 no 0.110 0 0
1 75 PRO QG 49 no 30.0 8.6 0.001 0.008 0.007 8 3 no 0.244 0 0
1 76 LEU QB 69 yes 100.0 67.0 0.135 0.201 0.066 6 2 no 0.000 0 0
1 76 LEU QD 13 no 65.0 19.3 0.124 0.645 0.521 13 2 yes 0.753 0 27
1 77 TYR QB 50 yes 100.0 99.9 3.237 3.238 0.002 7 0 no 0.085 0 0
1 78 ASP QB 42 yes 100.0 99.8 1.394 1.397 0.003 8 0 no 0.128 0 0
1 79 MET QB 34 yes 100.0 100.0 1.833 1.833 0.000 10 3 no 0.051 0 0
1 80 LEU QB 33 no 100.0 99.7 0.327 0.328 0.001 10 3 no 0.082 0 0
1 80 LEU QD 19 no 65.0 35.8 0.966 2.702 1.735 12 4 yes 2.284 9 17
1 81 ARG QB 41 no 50.0 28.6 0.106 0.369 0.263 8 0 no 0.937 0 8
1 81 ARG QG 86 no 35.0 13.4 0.046 0.341 0.295 4 0 no 0.957 0 7
1 82 LYS QB 113 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 82 LYS QE 99 yes 75.0 10.8 0.154 1.432 1.278 4 2 yes 1.661 10 10
1 82 LYS QG 68 yes 100.0 94.8 0.975 1.028 0.054 6 2 no 0.433 0 0
1 83 ASN QB 32 no 70.0 99.8 0.045 0.045 0.000 10 2 no 0.006 0 0
1 83 ASN QD 35 yes 90.0 61.4 0.734 1.196 0.462 10 4 yes 1.165 1 1
1 84 LEU QB 85 yes 90.0 90.3 0.729 0.808 0.079 4 0 yes 1.198 1 1
1 84 LEU QD 79 no 80.0 58.6 0.597 1.020 0.422 5 1 yes 1.523 3 4
1 85 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QD 24 no 60.0 42.3 2.810 6.638 3.829 11 2 yes 2.334 20 31
2 5 PHE QB 107 no 95.0 100.0 0.619 0.619 0.000 3 1 no 0.036 0 0
2 6 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
2 7 ASP QB 74 yes 100.0 99.9 0.313 0.313 0.000 5 0 no 0.045 0 0
2 8 LEU QB 106 no 5.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 8 LEU QD 15 no 35.0 36.9 1.066 2.887 1.821 13 5 yes 1.534 13 29
2 9 TRP QB 84 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.177 0 0
2 10 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
2 11 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 LEU QD 18 no 55.0 33.9 0.555 1.635 1.080 12 4 yes 1.100 8 19
2 14 GLU QB 118 yes 95.0 92.0 0.305 0.332 0.027 1 0 no 0.630 0 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 12:20:31 AM GMT (wattos1)