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 |
|
|
517369 |
2lfe   |
17750 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 6.3
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 66.247
_Stereo_assign_list.Total_e_high_states 278.524
_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 34 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 37 LEU QB 18 no 100.0 99.0 1.035 1.045 0.011 14 2 no 0.238 0 0
1 37 LEU QD 10 no 0.0 0.0 0.000 1.068 1.068 18 6 no 0.155 0 0
1 41 MET QB 72 no 100.0 100.0 0.482 0.482 0.000 5 0 no 0.000 0 0
1 42 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TYR QD 37 no 100.0 100.0 7.352 7.352 0.001 9 2 no 0.079 0 0
1 42 TYR QE 52 no 100.0 100.0 12.442 12.444 0.002 7 0 no 0.095 0 0
1 43 GLU QG 63 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.094 0 0
1 44 TYR QB 16 no 100.0 100.0 0.535 0.535 0.000 15 5 no 0.000 0 0
1 44 TYR QD 4 yes 100.0 100.0 20.771 20.771 0.000 25 7 no 0.077 0 0
1 44 TYR QE 8 yes 100.0 100.0 25.679 25.682 0.002 20 4 no 0.118 0 0
1 46 LEU QB 13 no 100.0 100.0 1.215 1.215 0.000 16 7 no 0.000 0 0
1 46 LEU QD 2 no 6.3 0.0 0.000 7.577 7.577 30 16 no 0.155 0 0
1 48 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.077 0 0
1 50 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASN QD 92 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.157 0 0
1 52 LEU QB 17 no 100.0 94.4 0.505 0.535 0.030 15 7 no 0.260 0 0
1 52 LEU QD 1 no 18.8 0.0 0.000 5.594 5.594 32 10 yes 1.422 1 4
1 53 ILE QG 14 no 100.0 100.0 1.294 1.294 0.000 15 2 no 0.000 0 0
1 54 ILE QG 15 no 100.0 93.5 1.063 1.137 0.074 15 4 no 0.685 0 1
1 55 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 55 PHE QD 25 yes 100.0 100.0 34.637 34.642 0.005 13 0 no 0.151 0 0
1 55 PHE QE 71 yes 100.0 100.0 8.934 8.934 0.000 5 0 no 0.000 0 0
1 56 TRP QB 51 no 100.0 100.0 0.965 0.965 0.000 7 0 no 0.022 0 0
1 57 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QD 61 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.178 0 0
1 59 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 LYS QG 30 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.096 0 0
1 60 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 3 no 100.0 99.9 4.209 4.214 0.004 29 8 no 0.189 0 0
1 63 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 PRO QG 86 no 100.0 100.0 1.678 1.678 0.000 4 0 no 0.027 0 0
1 65 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 TRP QB 96 no 100.0 100.0 0.309 0.309 0.000 3 0 no 0.000 0 0
1 68 ILE QG 35 no 100.0 99.1 0.042 0.042 0.000 10 1 no 0.069 0 0
1 70 LEU QB 50 no 75.0 99.8 0.039 0.039 0.000 7 0 no 0.039 0 0
1 70 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 TYR QB 73 no 100.0 100.0 0.220 0.220 0.000 5 1 no 0.000 0 0
1 73 ILE QG 24 no 100.0 99.3 1.591 1.602 0.011 13 0 no 0.143 0 0
1 74 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASN QB 49 no 100.0 100.0 0.317 0.317 0.000 7 0 no 0.038 0 0
1 76 ASN QD 126 no 100.0 100.0 0.040 0.040 0.000 1 0 no 0.000 0 0
1 78 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 PRO QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASN QD 115 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.305 0 0
1 81 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PHE QD 70 no 93.8 94.6 14.590 15.428 0.838 5 0 yes 2.539 2 3
1 83 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QB 33 no 100.0 100.0 0.693 0.693 0.000 11 2 no 0.000 0 0
1 85 LYS QE 48 no 68.8 87.6 1.677 1.915 0.238 8 5 no 0.102 0 0
1 85 LYS QG 53 no 56.3 95.1 0.188 0.198 0.010 7 2 no 0.181 0 0
1 87 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 9 no 100.0 0.0 0.000 2.389 2.389 18 2 no 0.060 0 0
1 91 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLN QB 34 no 25.0 59.1 0.011 0.019 0.008 11 6 no 0.107 0 0
1 93 GLN QE 11 no 100.0 98.0 0.881 0.899 0.018 17 8 no 0.183 0 0
1 93 GLN QG 46 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.128 0 0
1 94 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 94 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 95 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLN QB 28 no 100.0 100.0 0.466 0.466 0.000 12 3 no 0.010 0 0
1 96 GLN QE 47 no 93.8 99.6 0.251 0.252 0.001 8 4 no 0.085 0 0
1 97 ILE QG 31 no 100.0 97.6 0.138 0.141 0.003 11 0 no 0.105 0 0
1 98 VAL QG 7 no 100.0 99.6 9.374 9.413 0.038 22 6 no 0.260 0 0
1 99 TRP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 100 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 100 ARG QG 57 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.156 0 0
1 101 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 102 GLU QG 65 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.156 0 0
1 103 PRO QB 38 no 43.8 100.0 0.013 0.013 0.000 9 4 no 0.000 0 0
1 103 PRO QD 23 no 100.0 99.1 0.564 0.569 0.005 14 5 no 0.156 0 0
1 103 PRO QG 54 no 100.0 0.0 0.000 0.003 0.003 7 4 no 0.136 0 0
1 104 GLY QA 64 no 93.8 100.0 0.046 0.046 0.000 6 2 no 0.000 0 0
1 105 PRO QB 95 no 100.0 100.0 0.608 0.608 0.000 3 0 no 0.000 0 0
1 105 PRO QG 68 no 100.0 0.0 0.000 3.894 3.894 6 4 no 0.000 0 0
1 106 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 TYR QD 45 no 62.5 16.8 1.877 11.190 9.313 8 2 yes 3.684 25 34
1 106 TYR QE 125 no 62.5 42.0 3.459 8.227 4.768 1 0 yes 3.819 6 6
1 107 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 PHE QD 12 yes 100.0 99.9 9.040 9.047 0.007 16 2 no 0.155 0 0
1 107 PHE QE 36 yes 100.0 100.0 15.727 15.733 0.006 9 0 no 0.146 0 0
1 108 MET QB 80 no 100.0 100.0 0.096 0.096 0.000 4 0 no 0.000 0 0
1 108 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 109 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QG 40 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.073 0 0
1 110 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 GLU QG 78 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.167 0 0
1 113 LYS QB 77 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.228 0 0
1 113 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 PHE QD 32 no 50.0 6.1 0.434 7.079 6.645 11 1 yes 2.244 17 26
1 116 PHE QE 22 no 50.0 12.9 2.674 20.738 18.063 14 5 yes 4.348 33 50
1 117 LYS QD 74 no 93.8 100.0 0.369 0.369 0.000 5 2 no 0.000 0 0
1 117 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 TYR QB 27 no 100.0 100.0 0.424 0.424 0.000 13 3 no 0.046 0 0
1 118 TYR QD 21 yes 100.0 100.0 10.229 10.229 0.001 14 4 no 0.060 0 0
1 118 TYR QE 104 yes 100.0 100.0 2.695 2.695 0.000 2 0 no 0.000 0 0
1 119 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 TYR QE 90 no 81.3 84.6 7.410 8.763 1.353 4 2 yes 3.079 3 3
1 120 HIS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 126 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 126 LEU QD 6 no 100.0 99.8 1.052 1.054 0.002 24 7 no 0.119 0 0
1 127 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 133 ILE QG 20 no 50.0 2.7 0.119 4.349 4.231 14 3 yes 3.226 8 8
1 135 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.033 0 0
1 136 LYS QB 26 no 75.0 100.0 0.227 0.227 0.000 13 1 no 0.000 0 0
1 136 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 ASN QB 19 no 100.0 100.0 0.934 0.934 0.000 14 3 no 0.058 0 0
1 137 ASN QD 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 138 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 PRO QD 29 no 93.8 99.9 0.657 0.657 0.000 12 4 no 0.071 0 0
1 138 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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