NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
456938 |
2kug   |
16764 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kug
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 25.097
_Stereo_assign_list.Total_e_high_states 234.413
_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 2 ASP QB 72 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.197 0 0
1 3 GLN QB 16 no 100.0 99.2 0.793 0.800 0.006 9 3 no 0.096 0 0
1 3 GLN QE 95 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.004 0 0
1 3 GLN QG 44 no 80.0 100.0 0.050 0.050 0.000 5 3 no 0.004 0 0
1 4 LEU QB 34 yes 100.0 97.0 0.293 0.302 0.009 6 2 no 0.342 0 0
1 4 LEU QD 7 no 100.0 65.3 1.250 1.914 0.664 11 2 yes 0.607 0 5
1 6 GLU QB 81 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.036 0 0
1 6 GLU QG 33 no 40.0 11.2 0.004 0.034 0.030 6 2 no 0.238 0 0
1 7 GLU QB 55 no 100.0 100.0 1.009 1.009 0.000 4 2 no 0.000 0 0
1 7 GLU QG 79 no 100.0 0.0 0.000 0.010 0.010 3 1 no 0.190 0 0
1 8 GLN QB 78 no 100.0 100.0 0.820 0.820 0.000 3 1 no 0.000 0 0
1 8 GLN QE 112 no 40.0 100.0 0.026 0.026 0.000 1 1 no 0.000 0 0
1 11 GLU QB 71 no 100.0 94.2 0.961 1.021 0.060 3 0 no 0.255 0 0
1 11 GLU QG 93 no 100.0 98.6 1.021 1.035 0.014 2 1 no 0.192 0 0
1 12 PHE QB 107 no 100.0 100.0 0.068 0.068 0.000 1 0 no 0.000 0 0
1 12 PHE QD 24 no 100.0 99.3 5.168 5.203 0.035 7 2 no 0.247 0 0
1 12 PHE QE 17 no 100.0 100.0 10.752 10.754 0.002 8 1 no 0.093 0 0
1 13 LYS QB 43 no 100.0 99.9 0.729 0.730 0.001 5 3 no 0.066 0 0
1 13 LYS QD 29 no 100.0 99.8 1.017 1.019 0.002 7 4 no 0.092 0 0
1 13 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 13 LYS QG 58 no 60.0 100.0 0.001 0.001 0.000 4 3 no 0.000 0 0
1 14 GLU QB 106 no 100.0 100.0 0.068 0.068 0.000 1 0 no 0.000 0 0
1 14 GLU QG 90 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QB 94 no 100.0 100.0 0.004 0.004 0.000 2 2 no 0.160 0 0
1 16 PHE QD 18 yes 100.0 95.1 7.251 7.624 0.373 8 3 yes 0.739 0 5
1 16 PHE QE 54 yes 100.0 100.0 10.555 10.560 0.005 4 2 no 0.152 0 0
1 17 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 LEU QB 22 no 100.0 87.2 0.333 0.382 0.049 7 1 no 0.250 0 0
1 18 LEU QD 15 no 100.0 84.1 1.731 2.057 0.327 9 2 no 0.696 0 2
1 19 PHE QB 53 no 60.0 100.0 0.635 0.635 0.000 4 2 no 0.007 0 0
1 19 PHE QD 12 no 100.0 82.2 46.945 57.127 10.182 10 4 no 0.481 0 0
1 19 PHE QE 9 no 100.0 98.6 2.839 2.879 0.039 11 4 no 0.421 0 0
1 20 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QD 88 no 60.0 21.6 0.003 0.016 0.012 2 0 no 0.279 0 0
1 21 LYS QE 87 no 80.0 99.9 0.614 0.614 0.000 2 0 no 0.039 0 0
1 22 ASP QB 69 no 100.0 99.9 2.305 2.307 0.003 3 0 no 0.114 0 0
1 23 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 ASP QB 68 no 60.0 22.3 0.007 0.031 0.024 3 0 no 0.201 0 0
1 25 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 30 LYS QD 57 no 80.0 85.3 0.045 0.053 0.008 4 3 no 0.195 0 0
1 30 LYS QE 42 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.015 0 0
1 30 LYS QG 56 no 80.0 99.3 0.020 0.020 0.000 4 3 no 0.026 0 0
1 31 GLU QG 86 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 32 LEU QB 38 no 40.0 5.1 0.004 0.084 0.080 5 1 no 0.551 0 2
1 32 LEU QD 4 no 40.0 34.6 0.341 0.986 0.645 15 6 yes 1.095 1 5
1 33 GLY QA 41 no 60.0 66.1 0.115 0.174 0.059 5 3 no 0.414 0 0
1 35 VAL QG 3 no 100.0 87.1 5.372 6.165 0.794 16 5 no 0.450 0 0
1 36 MET QB 85 no 100.0 99.7 2.476 2.483 0.007 2 0 no 0.149 0 0
1 36 MET QG 28 yes 80.0 59.8 0.283 0.474 0.190 7 4 no 0.303 0 0
1 37 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QD 52 no 100.0 99.8 4.911 4.923 0.011 4 2 no 0.140 0 0
1 38 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 LEU QD 5 no 100.0 70.2 0.292 0.416 0.124 14 3 no 0.402 0 0
1 40 GLY QA 66 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.075 0 0
1 41 GLN QB 40 no 100.0 97.8 0.505 0.516 0.011 5 3 no 0.140 0 0
1 41 GLN QG 77 no 100.0 100.0 1.035 1.035 0.000 3 1 no 0.000 0 0
1 42 ASN QB 19 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.096 0 0
1 42 ASN QD 59 no 60.0 99.6 0.075 0.076 0.000 4 4 no 0.041 0 0
1 43 PRO QB 39 no 100.0 93.7 0.418 0.446 0.028 5 3 no 0.198 0 0
1 43 PRO QD 76 no 100.0 38.2 0.032 0.085 0.052 3 1 no 0.257 0 0
1 43 PRO QG 110 no 100.0 100.0 0.032 0.032 0.000 1 1 no 0.185 0 0
1 45 GLU QB 65 no 100.0 100.0 0.289 0.289 0.000 3 0 no 0.000 0 0
1 45 GLU QG 49 no 100.0 99.7 2.175 2.182 0.008 4 1 no 0.195 0 0
1 47 GLU QB 37 no 100.0 99.4 2.483 2.498 0.015 5 1 no 0.192 0 0
1 47 GLU QG 83 no 40.0 54.9 0.008 0.014 0.006 2 0 no 0.134 0 0
1 48 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 LEU QD 13 no 100.0 97.6 1.329 1.362 0.033 10 5 no 0.186 0 0
1 49 GLN QB 32 no 100.0 100.0 0.171 0.171 0.000 6 2 no 0.000 0 0
1 49 GLN QE 80 no 60.0 100.0 0.033 0.033 0.000 3 2 no 0.000 0 0
1 49 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 50 ASP QB 30 no 100.0 100.0 0.383 0.383 0.000 6 0 no 0.000 0 0
1 51 MET QB 75 no 60.0 42.6 0.042 0.099 0.057 3 1 yes 0.514 0 3
1 51 MET QG 6 no 100.0 79.7 1.793 2.249 0.455 12 6 yes 0.990 0 8
1 52 ILE QG 31 no 100.0 98.8 1.020 1.032 0.012 6 1 no 0.140 0 0
1 53 ASN QB 8 no 100.0 84.5 0.124 0.147 0.023 11 4 no 0.149 0 0
1 53 ASN QD 20 no 80.0 77.0 0.125 0.162 0.037 8 6 no 0.153 0 0
1 54 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 GLU QG 14 no 100.0 100.0 0.047 0.047 0.000 9 1 yes 0.944 0 5
1 55 VAL QG 1 no 80.0 46.2 1.236 2.677 1.441 17 4 yes 0.808 0 9
1 56 ASP QB 48 no 100.0 100.0 0.014 0.014 0.000 4 1 no 0.153 0 0
1 58 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASN QB 63 no 100.0 100.0 2.401 2.401 0.000 3 0 no 0.000 0 0
1 61 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ILE QG 36 no 0.0 0.0 0.000 0.253 0.253 5 1 no 0.366 0 0
1 64 ASP QB 101 no 100.0 95.1 0.013 0.014 0.001 1 0 no 0.058 0 0
1 65 PHE QD 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 65 PHE QE 26 no 100.0 100.0 25.639 25.643 0.004 7 3 no 0.093 0 0
1 66 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 GLU QB 92 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.038 0 0
1 67 GLU QG 35 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.003 0 0
1 68 PHE QB 51 yes 100.0 29.6 1.245 4.213 2.968 4 2 no 0.000 0 0
1 68 PHE QD 11 yes 100.0 85.8 32.379 37.748 5.369 10 3 no 0.256 0 0
1 68 PHE QE 10 yes 100.0 100.0 18.201 18.205 0.004 10 2 no 0.093 0 0
1 69 LEU QB 25 no 100.0 92.6 0.601 0.649 0.048 7 3 no 0.259 0 0
1 69 LEU QD 2 no 100.0 99.1 3.946 3.980 0.034 16 5 no 0.259 0 0
1 71 MET QB 97 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.043 0 0
1 71 MET QG 74 no 60.0 26.2 0.111 0.426 0.314 3 1 yes 0.776 0 5
1 74 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 ARG QG 73 no 20.0 100.0 0.055 0.055 0.000 3 1 no 0.000 0 0
1 75 LYS QB 61 no 100.0 100.0 0.032 0.032 0.000 3 0 no 0.403 0 0
1 75 LYS QD 91 no 100.0 100.0 0.003 0.003 0.000 2 1 no 0.118 0 0
1 75 LYS QE 108 no 100.0 100.0 0.011 0.011 0.000 1 1 no 0.239 0 0
1 75 LYS QG 23 no 60.0 77.2 0.049 0.064 0.014 7 2 no 0.239 0 0
1 76 MET QB 60 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.066 0 0
1 76 MET QG 21 yes 80.0 49.1 0.131 0.268 0.136 7 0 no 0.639 0 1
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 3:13:01 AM GMT (wattos1)