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 |
|
|
543098 |
2lsk   |
18434 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.898
_Stereo_assign_list.Total_e_high_states 116.400
_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 ASN QD 104 no 35.0 99.7 0.121 0.121 0.000 1 0 no 0.061 0 0
1 5 GLY QA 68 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.343 0 0
1 7 VAL QG 106 no 35.0 100.0 0.129 0.129 0.000 1 1 no 0.000 0 0
1 8 GLU QB 98 no 100.0 99.4 2.195 2.207 0.013 2 0 no 0.237 0 0
1 8 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.003 0 0
1 10 ASN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASP QB 67 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.210 0 0
1 12 VAL QG 13 no 60.0 23.5 0.031 0.131 0.100 13 2 no 0.311 0 0
1 13 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 12 no 100.0 86.5 5.998 6.938 0.939 13 2 yes 1.885 1 1
1 16 LEU QD 3 no 100.0 84.8 6.116 7.211 1.095 18 5 no 0.342 0 0
1 17 ARG QB 14 no 100.0 88.2 0.564 0.639 0.075 13 3 no 0.290 0 0
1 18 GLU QB 100 no 70.0 17.4 0.038 0.218 0.180 2 1 no 0.080 0 0
1 19 TRP QB 99 no 95.0 89.7 1.436 1.601 0.165 2 1 no 0.000 0 0
1 25 ASP QB 26 no 5.0 25.4 0.033 0.130 0.097 9 0 no 0.855 0 1
1 26 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QG 103 no 75.0 92.0 0.314 0.341 0.027 1 0 no 0.389 0 0
1 27 MET QB 75 no 85.0 96.9 0.302 0.312 0.010 3 0 no 0.346 0 0
1 28 GLU QB 65 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.208 0 0
1 28 GLU QG 64 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.187 0 0
1 29 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLU QG 63 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.284 0 0
1 32 LEU QB 20 no 100.0 99.9 3.601 3.605 0.004 10 3 no 0.170 0 0
1 32 LEU QD 7 no 100.0 100.0 7.055 7.057 0.003 14 3 no 0.132 0 0
1 33 GLN QB 71 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.128 0 0
1 33 GLN QG 22 no 100.0 0.0 0.000 0.029 0.029 10 6 no 0.327 0 0
1 34 VAL QG 19 no 20.0 6.0 0.064 1.080 1.015 10 3 no 0.317 0 0
1 35 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 36 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 45 no 100.0 93.5 0.189 0.202 0.013 6 0 no 0.162 0 0
1 43 GLU QG 25 no 70.0 87.6 0.714 0.815 0.101 9 0 no 0.335 0 0
1 44 GLU QG 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 45 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LYS QG 43 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.077 0 0
1 47 LEU QB 18 no 100.0 99.4 1.817 1.828 0.011 11 4 no 0.151 0 0
1 47 LEU QD 16 no 100.0 99.3 6.220 6.267 0.047 13 8 no 0.286 0 0
1 48 GLU QB 42 no 100.0 99.6 2.916 2.927 0.011 6 0 no 0.162 0 0
1 48 GLU QG 41 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.256 0 0
1 49 LYS QB 28 no 100.0 0.0 0.000 0.021 0.021 8 4 no 0.212 0 0
1 49 LYS QE 29 no 100.0 0.0 0.000 0.004 0.004 8 6 no 0.160 0 0
1 49 LYS QG 62 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.118 0 0
1 50 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 50 LEU QD 17 no 100.0 0.0 0.000 0.045 0.045 12 4 no 0.286 0 0
1 52 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 52 LEU QD 33 no 100.0 7.9 0.002 0.021 0.020 7 2 no 0.213 0 0
1 53 VAL QG 74 no 60.0 99.9 0.098 0.098 0.000 3 0 no 0.033 0 0
1 54 ILE QG 11 no 100.0 96.7 0.860 0.889 0.029 13 1 no 0.251 0 0
1 55 LYS QG 89 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.143 0 0
1 56 TYR QB 60 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.140 0 0
1 57 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 57 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 59 ARG QD 40 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.232 0 0
1 59 ARG QG 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.136 0 0
1 60 LEU QB 8 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.117 0 0
1 60 LEU QD 1 no 100.0 99.8 4.210 4.218 0.008 31 7 no 0.189 0 0
1 61 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 62 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 62 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 65 VAL QG 38 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.198 0 0
1 66 GLU QG 56 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.149 0 0
1 70 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 MET QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 73 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 55 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.131 0 0
1 76 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QB 15 no 100.0 99.9 2.866 2.868 0.002 13 4 no 0.116 0 0
1 77 LEU QD 49 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.216 0 0
1 78 ASP QB 48 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.129 0 0
1 79 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 79 ASN QD 27 no 100.0 99.3 1.585 1.597 0.012 9 3 no 0.238 0 0
1 80 VAL QG 2 no 100.0 100.0 16.617 16.617 0.000 25 7 no 0.065 0 0
1 81 GLN QB 24 no 100.0 99.9 2.608 2.610 0.003 9 0 no 0.112 0 0
1 81 GLN QE 83 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.174 0 0
1 81 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.096 0 0
1 82 VAL QG 4 no 100.0 97.9 3.975 4.061 0.086 17 1 no 0.247 0 0
1 83 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 84 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 85 GLN QB 32 no 100.0 100.0 0.582 0.582 0.000 7 0 no 0.000 0 0
1 86 GLN QB 31 no 100.0 100.0 0.108 0.108 0.000 7 0 no 0.000 0 0
1 86 GLN QE 102 no 100.0 99.5 1.932 1.943 0.011 1 0 no 0.220 0 0
1 86 GLN QG 53 no 100.0 78.8 0.187 0.238 0.050 5 0 no 0.263 0 0
1 88 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 89 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 30 no 10.0 52.3 0.017 0.032 0.015 7 0 no 0.218 0 0
1 93 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 94 VAL QG 5 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.180 0 0
2 6 GLU QB 78 no 0.0 0.0 0.000 0.021 0.021 2 0 no 0.362 0 0
2 6 GLU QG 101 no 60.0 96.6 0.208 0.215 0.007 1 0 no 0.229 0 0
2 8 PHE QD 77 no 30.0 40.6 0.055 0.135 0.080 2 0 yes 1.331 1 3
2 8 PHE QE 50 yes 90.0 91.8 14.343 15.616 1.273 6 3 yes 3.163 5 6
2 9 PHE QB 69 no 100.0 90.3 0.363 0.402 0.039 4 2 no 0.230 0 0
2 9 PHE QD 10 yes 100.0 97.1 2.911 2.998 0.087 14 9 no 0.327 0 0
2 9 PHE QE 35 yes 100.0 99.7 4.457 4.470 0.013 7 5 no 0.317 0 0
2 11 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 11 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 11 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
2 12 LYS QB 105 no 30.0 98.8 0.033 0.034 0.000 1 1 no 0.000 0 0
2 13 SER QB 52 no 100.0 99.8 1.639 1.643 0.004 5 0 no 0.115 0 0
2 16 LEU QD 23 no 100.0 99.6 10.994 11.036 0.042 9 0 no 0.408 0 0
stop_
save_
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