NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
366364 |
2kjg   |
16320 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.096
_Stereo_assign_list.Total_e_high_states 160.212
_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 3 ILE QG 81 no 45.0 98.7 0.034 0.035 0.000 10 1 no 0.052 0 0
1 4 LEU QB 65 no 100.0 100.0 0.012 0.012 0.000 15 4 no 0.000 0 0
1 4 LEU QD 37 no 100.0 100.0 10.413 10.413 0.000 21 6 no 0.029 0 0
1 5 GLU QB 95 no 100.0 99.2 0.044 0.044 0.000 7 1 no 0.056 0 0
1 5 GLU QG 96 no 70.0 94.0 0.031 0.033 0.002 7 2 no 0.110 0 0
1 6 ASP QB 74 no 85.0 99.5 0.045 0.045 0.000 13 4 no 0.047 0 0
1 7 PRO QB 66 no 30.0 100.0 0.000 0.000 0.000 15 9 no 0.000 0 0
1 7 PRO QD 17 no 100.0 99.5 0.046 0.046 0.000 29 17 no 0.047 0 0
1 7 PRO QG 71 no 100.0 100.0 0.288 0.288 0.000 14 10 no 0.000 0 0
1 8 GLU QB 77 no 100.0 100.0 0.866 0.866 0.000 12 2 no 0.008 0 0
1 8 GLU QG 87 no 95.0 99.9 0.330 0.331 0.000 9 0 no 0.090 0 0
1 9 PHE QB 33 no 100.0 100.0 1.158 1.158 0.000 22 4 no 0.010 0 0
1 10 VAL QG 12 no 100.0 100.0 20.245 20.246 0.000 30 6 no 0.035 0 0
1 11 LYS QB 92 no 100.0 100.0 0.323 0.323 0.000 8 2 no 0.000 0 0
1 11 LYS QG 83 no 100.0 99.8 0.331 0.332 0.001 10 2 no 0.055 0 0
1 12 LEU QB 64 no 100.0 100.0 2.162 2.163 0.001 15 4 no 0.057 0 0
1 12 LEU QD 15 no 100.0 100.0 1.115 1.115 0.000 30 9 no 0.047 0 0
1 14 GLN QE 63 no 85.0 99.9 0.104 0.104 0.000 16 9 no 0.036 0 0
1 14 GLN QG 62 no 100.0 100.0 0.064 0.064 0.000 16 8 no 0.000 0 0
1 15 PHE QB 72 no 20.0 99.3 0.128 0.129 0.001 13 1 no 0.072 0 0
1 17 GLY QA 85 no 85.0 99.0 0.307 0.310 0.003 10 6 no 0.138 0 0
1 18 LYS QB 44 no 100.0 99.5 0.392 0.394 0.002 20 10 no 0.114 0 0
1 18 LYS QD 93 no 65.0 97.6 0.144 0.147 0.004 8 5 no 0.108 0 0
1 18 LYS QG 78 no 100.0 99.6 0.628 0.631 0.003 12 6 no 0.095 0 0
1 19 VAL QG 1 no 100.0 100.0 13.141 13.143 0.002 63 23 no 0.095 0 0
1 20 ASN QB 41 no 100.0 99.8 3.534 3.541 0.007 21 13 no 0.138 0 0
1 20 ASN QD 86 no 75.0 100.0 0.097 0.097 0.000 10 10 no 0.012 0 0
1 21 PHE QB 68 no 95.0 97.3 0.000 0.000 0.000 14 2 no 0.047 0 0
1 22 ASN QB 102 no 100.0 99.5 0.177 0.178 0.001 5 2 no 0.125 0 0
1 22 ASN QD 107 no 100.0 99.9 1.112 1.113 0.001 2 1 no 0.110 0 0
1 23 LEU QB 28 no 100.0 100.0 0.432 0.432 0.000 24 9 no 0.025 0 0
1 23 LEU QD 24 no 100.0 100.0 6.902 6.904 0.002 26 14 no 0.110 0 0
1 24 VAL QG 7 no 100.0 100.0 0.759 0.759 0.000 35 12 no 0.047 0 0
1 25 MET QB 45 no 100.0 98.6 0.108 0.110 0.001 19 4 no 0.076 0 0
1 26 GLN QE 54 no 100.0 99.8 0.250 0.251 0.001 18 10 no 0.051 0 0
1 26 GLN QG 43 no 100.0 100.0 0.270 0.270 0.000 20 10 no 0.030 0 0
1 27 ILE QG 16 no 100.0 100.0 0.529 0.529 0.000 29 5 no 0.017 0 0
1 28 LEU QB 58 no 100.0 99.0 0.054 0.054 0.001 16 5 no 0.102 0 0
1 28 LEU QD 23 no 100.0 100.0 2.722 2.723 0.001 26 11 no 0.047 0 0
1 29 ASP QB 55 no 95.0 99.4 0.723 0.727 0.005 17 4 no 0.060 0 0
1 30 GLU QB 42 no 100.0 100.0 4.409 4.410 0.001 20 8 no 0.085 0 0
1 31 ILE QG 106 no 100.0 100.0 1.057 1.057 0.000 3 2 no 0.017 0 0
1 32 GLU QB 60 no 80.0 99.9 0.044 0.045 0.000 16 6 no 0.034 0 0
1 32 GLU QG 39 no 100.0 99.9 3.450 3.453 0.003 21 10 no 0.075 0 0
1 33 LEU QB 84 no 100.0 99.9 0.321 0.322 0.000 10 5 no 0.033 0 0
1 33 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 34 ASP QB 50 no 100.0 100.0 0.584 0.584 0.000 18 5 no 0.025 0 0
1 35 LEU QB 53 no 100.0 94.2 0.001 0.001 0.000 18 8 no 0.091 0 0
1 35 LEU QD 14 no 100.0 100.0 8.196 8.197 0.000 30 9 no 0.031 0 0
1 37 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 39 ASP QB 94 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.014 0 0
1 40 ASN QB 61 no 50.0 81.8 0.023 0.028 0.005 16 7 no 0.134 0 0
1 40 ASN QD 103 no 45.0 100.0 0.119 0.119 0.000 5 4 no 0.000 0 0
1 41 ILE QG 40 no 100.0 100.0 1.262 1.262 0.000 21 13 no 0.017 0 0
1 42 LYS QG 79 no 100.0 72.4 0.002 0.002 0.001 11 2 no 0.140 0 0
1 44 SER QB 30 no 100.0 99.7 1.320 1.324 0.003 23 8 no 0.134 0 0
1 45 ILE QG 36 no 100.0 100.0 0.901 0.901 0.000 21 4 no 0.001 0 0
1 46 ILE QG 49 no 100.0 90.9 0.023 0.026 0.002 18 4 no 0.145 0 0
1 47 TYR QB 21 no 100.0 100.0 1.138 1.138 0.000 26 5 no 0.000 0 0
1 48 VAL QG 2 no 100.0 100.0 8.113 8.115 0.002 61 16 no 0.145 0 0
1 49 TYR QB 25 no 100.0 100.0 2.110 2.110 0.000 25 5 no 0.020 0 0
1 51 SER QB 67 no 100.0 100.0 0.110 0.110 0.000 14 2 no 0.000 0 0
1 52 HIS QB 19 no 100.0 99.7 0.091 0.091 0.000 27 8 no 0.052 0 0
1 53 LEU QB 73 no 100.0 99.8 0.770 0.772 0.001 13 4 no 0.091 0 0
1 53 LEU QD 101 no 100.0 100.0 0.484 0.484 0.000 5 2 no 0.016 0 0
1 55 GLU QB 98 no 5.0 99.6 0.028 0.028 0.000 6 2 no 0.048 0 0
1 55 GLU QG 76 no 90.0 99.1 0.216 0.218 0.002 13 6 no 0.125 0 0
1 56 ILE QG 5 no 100.0 100.0 3.211 3.212 0.001 42 11 no 0.053 0 0
1 59 ASN QB 6 no 100.0 99.9 1.025 1.025 0.001 38 17 no 0.059 0 0
1 59 ASN QD 10 no 100.0 99.7 1.028 1.031 0.003 32 14 no 0.149 0 0
1 60 LYS QB 57 no 100.0 100.0 2.232 2.233 0.000 16 1 no 0.075 0 0
1 60 LYS QD 99 no 75.0 99.7 0.175 0.176 0.001 5 1 no 0.085 0 0
1 61 GLU QB 80 no 70.0 54.4 0.005 0.010 0.005 11 3 no 0.112 0 0
1 62 PHE QB 29 no 100.0 100.0 0.839 0.839 0.000 23 7 no 0.028 0 0
1 63 TYR QB 26 no 100.0 100.0 0.522 0.522 0.000 25 6 no 0.019 0 0
1 64 ASP QB 75 no 100.0 100.0 1.174 1.174 0.000 13 5 no 0.028 0 0
1 65 MET QB 31 no 100.0 100.0 1.711 1.711 0.000 23 11 no 0.000 0 0
1 65 MET QG 27 no 100.0 99.4 0.354 0.356 0.002 25 8 no 0.070 0 0
1 66 ILE QG 46 no 100.0 100.0 0.001 0.001 0.000 19 5 no 0.052 0 0
1 68 GLU QB 97 no 80.0 99.9 0.368 0.368 0.000 7 5 no 0.047 0 0
1 68 GLU QG 104 no 80.0 99.9 0.438 0.439 0.000 3 1 no 0.042 0 0
1 69 ILE QG 89 no 100.0 100.0 0.415 0.415 0.000 9 4 no 0.020 0 0
1 70 LEU QB 11 no 100.0 99.9 0.168 0.169 0.000 32 16 no 0.038 0 0
1 70 LEU QD 38 no 100.0 100.0 1.397 1.397 0.000 21 9 no 0.009 0 0
1 71 GLN QB 100 no 40.0 99.9 0.008 0.008 0.000 5 2 no 0.013 0 0
1 71 GLN QE 70 no 65.0 99.5 0.106 0.107 0.000 14 8 no 0.047 0 0
1 71 GLN QG 20 no 100.0 99.8 0.527 0.528 0.001 27 12 no 0.103 0 0
1 72 ARG QB 18 no 100.0 99.9 0.252 0.252 0.000 28 6 no 0.044 0 0
1 72 ARG QD 52 no 75.0 99.3 0.724 0.729 0.005 18 7 no 0.085 0 0
1 72 ARG QG 47 no 100.0 100.0 2.357 2.357 0.000 19 10 no 0.070 0 0
1 73 TYR QB 34 no 100.0 100.0 0.000 0.000 0.000 22 5 no 0.029 0 0
1 74 TYR QB 8 no 25.0 72.6 0.000 0.001 0.000 34 5 no 0.037 0 0
1 75 LYS QB 32 no 95.0 99.5 0.426 0.428 0.002 22 1 no 0.094 0 0
1 77 ILE QG 13 no 100.0 99.9 0.762 0.762 0.001 30 7 no 0.074 0 0
1 78 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 ILE QG 48 no 100.0 100.0 2.492 2.492 0.000 18 4 no 0.026 0 0
1 80 GLU QB 82 no 100.0 99.5 0.600 0.602 0.003 10 2 no 0.097 0 0
1 81 ASN QB 9 no 90.0 99.9 1.416 1.418 0.001 33 14 no 0.074 0 0
1 81 ASN QD 69 no 30.0 99.8 0.015 0.015 0.000 14 8 no 0.022 0 0
1 82 VAL QG 4 no 100.0 100.0 8.965 8.966 0.000 43 17 no 0.024 0 0
1 83 ASN QB 35 no 100.0 100.0 2.553 2.554 0.000 22 6 no 0.019 0 0
1 84 GLN QE 51 no 100.0 99.4 0.363 0.365 0.002 18 7 no 0.078 0 0
1 85 LEU QB 56 no 100.0 100.0 0.457 0.457 0.000 17 7 no 0.006 0 0
1 85 LEU QD 22 no 100.0 100.0 16.211 16.212 0.001 26 8 no 0.078 0 0
1 86 ILE QG 88 no 100.0 100.0 0.295 0.295 0.000 9 3 no 0.000 0 0
1 87 LEU QB 59 no 100.0 100.0 1.046 1.046 0.000 16 6 no 0.000 0 0
1 87 LEU QD 3 no 100.0 99.7 0.683 0.686 0.002 45 14 no 0.075 0 0
stop_
save_
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