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 |
|
|
595588 |
2mv8   |
25250 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mv8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 17.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 626.959
_Stereo_assign_list.Total_e_high_states 740.718
_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 14 LEU QD 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 15 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QB 76 no 100.0 100.0 0.555 0.555 0.000 3 0 no 0.009 0 0
1 25 PRO QD 45 no 100.0 99.8 0.298 0.298 0.001 6 0 no 0.044 0 0
1 27 LYS QB 110 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.203 0 0
1 27 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 32 MET QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 12 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.204 0 0
1 48 LEU QD 6 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.102 0 0
1 51 TYR QB 15 no 100.0 100.0 0.639 0.639 0.000 11 0 no 0.014 0 0
1 52 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 MET QG 27 no 100.0 100.0 2.144 2.144 0.000 8 0 no 0.009 0 0
1 53 LEU QB 5 no 100.0 100.0 0.845 0.845 0.000 15 4 no 0.007 0 0
1 53 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 54 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 56 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 57 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 58 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 59 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 59 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 60 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 60 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QB 65 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 61 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 62 ILE QG 11 no 100.0 100.0 2.261 2.261 0.000 12 0 no 0.015 0 0
1 63 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 PHE QB 26 no 100.0 100.0 1.262 1.262 0.000 8 0 no 0.005 0 0
1 66 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 68 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 69 GLU QB 14 no 100.0 100.0 2.921 2.921 0.000 11 0 no 0.003 0 0
1 69 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 70 ASP QB 22 no 100.0 100.0 2.881 2.881 0.000 10 0 no 0.017 0 0
1 71 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 72 TYR QB 21 no 100.0 100.0 1.399 1.399 0.000 10 0 no 0.009 0 0
1 73 TYR QB 8 no 100.0 51.5 1.627 3.157 1.531 13 1 yes 1.108 2 12
1 74 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 74 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QB 33 no 100.0 100.0 2.059 2.059 0.000 7 2 no 0.000 0 0
1 75 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 76 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0
1 77 MET QB 24 no 100.0 100.0 2.055 2.055 0.000 9 0 no 0.000 0 0
1 77 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QB 20 no 100.0 100.0 1.551 1.551 0.000 10 0 no 0.025 0 0
1 79 ARG QG 28 no 100.0 100.0 1.414 1.414 0.000 8 1 no 0.003 0 0
1 80 TYR QB 32 no 100.0 100.0 1.970 1.970 0.000 7 1 no 0.003 0 0
1 81 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 81 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0
1 83 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 83 GLN QE 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.008 0 0
1 83 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 84 VAL QG 42 no 100.0 0.0 0.000 19.112 19.112 6 0 yes 4.277 40 40
1 85 TYR QB 4 no 100.0 100.0 7.615 7.616 0.000 15 1 no 0.049 0 0
1 87 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 19 no 100.0 0.0 0.000 24.124 24.124 10 0 yes 4.440 40 40
1 91 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASN QB 58 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.161 0 0
1 94 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 95 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASN QB 29 no 100.0 100.0 1.107 1.107 0.000 8 2 no 0.053 0 0
1 96 ASN QD 77 no 100.0 100.0 0.926 0.926 0.000 3 2 no 0.053 0 0
1 97 ASN QB 84 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.256 0 0
1 98 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 VAL QG 1 no 100.0 20.8 10.661 51.156 40.495 27 6 yes 3.601 120 134
1 100 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 CYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 VAL QG 10 no 90.0 0.0 0.000 16.470 16.470 12 0 yes 3.913 40 52
1 104 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 ILE QG 16 no 100.0 100.0 2.323 2.323 0.000 11 1 no 0.070 0 0
1 107 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 108 LYS QB 39 yes 100.0 10.5 10.832 103.321 92.489 6 0 yes 10.024 20 40
1 108 LYS QG 7 no 100.0 18.0 22.605 125.278 102.673 13 0 yes 10.606 20 20
1 109 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 GLU QG 25 no 100.0 0.0 0.000 3.901 3.901 8 0 yes 2.762 23 42
1 117 ASP QB 75 no 100.0 100.0 0.245 0.245 0.000 3 0 no 0.000 0 0
1 119 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LYS QG 38 no 100.0 0.0 0.000 0.108 0.108 6 0 no 0.370 0 0
1 121 MET QB 18 no 95.0 39.8 0.674 1.692 1.018 10 0 yes 1.206 10 24
1 123 ARG QB 53 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.252 0 0
1 123 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 VAL QG 2 no 40.0 9.5 8.170 85.554 77.385 25 1 yes 4.524 238 268
1 126 GLU QB 52 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.238 0 0
1 126 GLU QG 51 no 100.0 0.0 0.000 0.218 0.218 4 0 no 0.499 0 0
1 127 GLN QB 37 no 0.0 0.0 0.000 28.909 28.909 6 0 yes 5.060 61 68
1 127 GLN QG 36 no 100.0 0.0 0.000 0.079 0.079 6 0 no 0.674 0 3
1 132 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 GLN QG 47 no 100.0 73.5 1.659 2.258 0.599 5 0 yes 1.035 1 21
1 133 TYR QB 9 no 90.0 3.2 1.543 48.151 46.608 13 4 yes 5.748 62 80
1 136 GLU QB 23 no 65.0 0.9 0.371 43.536 43.166 9 0 yes 5.809 81 82
1 137 SER QB 17 no 70.0 20.7 10.330 49.938 39.607 11 2 yes 5.854 71 90
1 138 GLN QB 31 no 45.0 3.4 0.059 1.708 1.649 7 1 yes 1.571 17 18
1 138 GLN QE 48 yes 85.0 8.8 7.519 85.666 78.147 5 4 yes 10.200 50 56
1 138 GLN QG 46 no 80.0 77.3 1.240 1.603 0.364 6 1 yes 1.553 2 9
1 140 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 142 GLN QG 34 no 20.0 0.0 0.000 5.316 5.316 6 0 yes 2.385 31 75
1 146 SER QB 49 no 5.0 0.0 0.000 2.956 2.956 4 0 yes 2.001 18 37
stop_
save_
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