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 |
|
|
401069 |
1v9w   |
10080 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v9w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_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 0.025
_Stereo_assign_list.Total_e_high_states 531.173
_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 8 MET QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 MET QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 GLU QB 71 no 100.0 100.0 0.743 0.743 0.000 10 2 no 0.000 0 0
1 13 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 14 VAL QG 13 no 100.0 100.0 19.942 19.942 0.000 32 8 no 0.002 0 0
1 15 SER QB 63 no 100.0 100.0 1.674 1.674 0.000 11 5 no 0.010 0 0
1 16 VAL QG 5 no 100.0 100.0 21.761 21.761 0.000 42 10 no 0.010 0 0
1 17 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 18 GLY QA 78 no 100.0 100.0 2.972 2.972 0.000 9 0 no 0.006 0 0
1 19 PHE QB 58 no 100.0 100.0 1.080 1.080 0.000 12 4 no 0.000 0 0
1 20 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLU QB 49 no 100.0 100.0 1.429 1.429 0.000 14 4 no 0.000 0 0
1 21 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 22 PHE QB 52 no 100.0 100.0 1.416 1.416 0.000 13 2 no 0.001 0 0
1 23 ASP QB 77 no 100.0 100.0 1.797 1.797 0.000 9 0 no 0.028 0 0
1 24 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 3 no 100.0 100.0 25.863 25.863 0.000 44 7 no 0.013 0 0
1 27 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 28 GLU QB 59 no 100.0 100.0 0.704 0.704 0.000 11 0 no 0.000 0 0
1 28 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 HIS QB 27 no 100.0 100.0 3.200 3.200 0.000 19 7 no 0.006 0 0
1 30 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 31 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 32 LYS QG 154 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 34 ILE QG 28 no 100.0 100.0 1.754 1.754 0.000 19 8 no 0.005 0 0
1 35 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 37 TYR QB 32 no 100.0 100.0 0.946 0.946 0.000 17 2 no 0.000 0 0
1 38 PHE QB 21 no 100.0 100.0 3.296 3.296 0.000 21 5 no 0.000 0 0
1 39 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 41 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 67 no 100.0 100.0 2.038 2.038 0.000 10 0 no 0.000 0 0
1 42 LYS QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 42 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 45 GLU QB 55 no 100.0 100.0 0.989 0.989 0.000 12 0 no 0.004 0 0
1 45 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 48 SER QB 135 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.017 0 0
1 49 TRP QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 CYS QB 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.051 0 0
1 51 PRO QB 158 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 51 PRO QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 CYS QB 98 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.062 0 0
1 54 VAL QG 14 no 100.0 100.0 24.244 24.244 0.000 31 6 no 0.012 0 0
1 55 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 55 GLU QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 122 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.227 0 0
1 58 PRO QB 133 no 100.0 100.0 1.107 1.107 0.000 4 1 no 0.040 0 0
1 58 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 59 VAL QG 7 no 100.0 100.0 40.687 40.687 0.000 40 14 no 0.002 0 0
1 60 ILE QG 22 no 100.0 100.0 1.081 1.082 0.000 21 6 no 0.034 0 0
1 61 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 61 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QB 112 no 100.0 100.0 3.404 3.404 0.000 5 1 no 0.000 0 0
1 62 GLU QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 64 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.012 0 0
1 65 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QG 119 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 66 HIS QB 111 no 100.0 100.0 1.097 1.097 0.000 5 0 no 0.014 0 0
1 67 VAL QG 10 no 100.0 100.0 12.322 12.322 0.000 34 4 no 0.006 0 0
1 69 GLU QB 97 no 100.0 100.0 1.537 1.537 0.000 6 0 no 0.000 0 0
1 69 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 70 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.012 0 0
1 72 VAL QG 8 no 100.0 100.0 42.975 42.975 0.000 39 9 no 0.005 0 0
1 73 PHE QB 39 no 100.0 100.0 1.540 1.540 0.000 16 7 no 0.000 0 0
1 74 ILE QG 24 no 100.0 100.0 2.110 2.110 0.000 20 5 no 0.003 0 0
1 75 TYR QB 61 no 100.0 100.0 1.711 1.711 0.000 11 2 no 0.002 0 0
1 76 CYS QB 31 no 100.0 100.0 1.260 1.260 0.000 17 2 no 0.000 0 0
1 77 GLN QB 20 no 100.0 100.0 0.973 0.973 0.000 22 4 no 0.000 0 0
1 77 GLN QE 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 VAL QG 6 no 100.0 100.0 21.572 21.572 0.000 40 12 no 0.005 0 0
1 80 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 81 LYS QB 57 no 100.0 100.0 0.271 0.271 0.000 12 4 no 0.000 0 0
1 81 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QB 137 no 100.0 100.0 0.771 0.771 0.000 3 0 no 0.000 0 0
1 82 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.016 0 0
1 83 TYR QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 TRP QB 43 no 100.0 100.0 0.422 0.422 0.000 15 2 no 0.002 0 0
1 85 LYS QB 95 no 100.0 100.0 1.496 1.496 0.000 6 0 no 0.000 0 0
1 85 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 86 ASP QB 41 no 100.0 100.0 2.680 2.680 0.000 15 0 no 0.013 0 0
1 87 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 87 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 PRO QG 90 no 100.0 100.0 2.158 2.159 0.000 7 2 no 0.016 0 0
1 88 ASN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 89 ASN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 91 PHE QB 36 no 100.0 100.0 1.576 1.576 0.000 16 3 no 0.000 0 0
1 92 ARG QB 56 no 100.0 100.0 2.006 2.006 0.000 12 4 no 0.008 0 0
1 92 ARG QD 53 no 100.0 100.0 0.341 0.341 0.000 13 6 no 0.000 0 0
1 92 ARG QG 66 no 100.0 100.0 0.959 0.959 0.000 10 0 no 0.000 0 0
1 93 GLN QB 60 no 100.0 100.0 2.518 2.518 0.000 11 1 no 0.006 0 0
1 93 GLN QE 72 no 100.0 100.0 1.326 1.326 0.000 10 4 no 0.000 0 0
1 93 GLN QG 45 no 100.0 100.0 0.959 0.959 0.000 15 3 no 0.000 0 0
1 94 LYS QB 79 no 100.0 99.8 1.477 1.480 0.003 9 3 no 0.114 0 0
1 94 LYS QD 104 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.114 0 0
1 94 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 LEU QB 23 no 100.0 100.0 1.386 1.386 0.000 21 8 no 0.000 0 0
1 95 LEU QD 16 no 100.0 100.0 8.213 8.213 0.000 27 6 no 0.005 0 0
1 96 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ILE QG 25 no 100.0 100.0 3.398 3.398 0.000 20 6 no 0.000 0 0
1 100 VAL QG 9 no 100.0 100.0 24.361 24.361 0.000 39 10 no 0.003 0 0
1 101 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 PRO QD 38 no 100.0 100.0 3.540 3.540 0.000 16 5 no 0.042 0 0
1 101 PRO QG 35 no 100.0 100.0 3.005 3.005 0.000 16 0 no 0.000 0 0
1 103 LEU QB 26 no 100.0 100.0 0.903 0.903 0.000 19 7 no 0.013 0 0
1 103 LEU QD 2 no 100.0 100.0 45.424 45.424 0.000 45 11 no 0.006 0 0
1 104 LEU QB 34 no 100.0 100.0 3.422 3.422 0.000 17 5 no 0.011 0 0
1 104 LEU QD 11 no 100.0 100.0 26.168 26.168 0.000 34 8 no 0.023 0 0
1 105 LYS QB 42 no 100.0 100.0 0.342 0.342 0.000 15 1 no 0.034 0 0
1 105 LYS QD 48 no 100.0 100.0 4.031 4.031 0.000 14 4 no 0.003 0 0
1 105 LYS QE 82 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.108 0 0
1 105 LYS QG 62 no 100.0 99.9 0.455 0.455 0.001 11 3 no 0.108 0 0
1 106 TYR QB 29 no 100.0 100.0 3.587 3.587 0.000 18 2 no 0.012 0 0
1 107 GLY QA 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 PRO QB 159 no 100.0 100.0 1.358 1.358 0.000 1 0 no 0.000 0 0
1 109 PRO QD 65 no 100.0 100.0 1.223 1.223 0.000 10 0 no 0.001 0 0
1 110 GLN QB 30 no 100.0 100.0 1.829 1.829 0.000 18 5 no 0.004 0 0
1 110 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 111 LYS QB 47 no 100.0 100.0 0.864 0.864 0.000 14 3 no 0.010 0 0
1 111 LYS QG 70 no 100.0 100.0 0.811 0.811 0.000 10 2 no 0.022 0 0
1 112 LEU QB 17 no 100.0 100.0 3.615 3.615 0.000 26 11 no 0.000 0 0
1 112 LEU QD 4 no 100.0 100.0 9.768 9.768 0.000 44 15 no 0.004 0 0
1 113 VAL QG 12 no 100.0 100.0 15.736 15.738 0.001 32 4 no 0.046 0 0
1 114 GLU QB 46 no 100.0 100.0 3.428 3.430 0.001 14 3 no 0.046 0 0
1 116 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 116 GLU QG 50 no 100.0 100.0 0.640 0.640 0.000 14 5 no 0.006 0 0
1 118 CYS QB 33 no 100.0 100.0 3.813 3.813 0.000 17 5 no 0.003 0 0
1 119 GLN QB 19 no 100.0 100.0 3.140 3.140 0.000 23 5 no 0.015 0 0
1 119 GLN QE 91 no 100.0 100.0 1.852 1.852 0.000 7 4 no 0.000 0 0
1 120 SER QB 69 no 100.0 0.0 0.000 0.007 0.007 10 2 no 0.146 0 0
1 121 SER QB 141 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 122 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.011 0 0
1 122 LEU QD 15 no 100.0 100.0 23.418 23.418 0.000 31 13 no 0.006 0 0
1 123 VAL QG 1 no 100.0 100.0 55.428 55.428 0.000 49 15 no 0.011 0 0
1 124 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 124 GLU QG 68 no 100.0 100.0 1.857 1.857 0.000 10 1 no 0.000 0 0
1 125 MET QB 64 no 100.0 100.0 3.321 3.321 0.000 10 0 no 0.005 0 0
1 125 MET QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 126 ILE QG 37 no 100.0 100.0 2.043 2.043 0.000 16 5 no 0.014 0 0
1 127 PHE QB 44 no 100.0 100.0 0.581 0.581 0.000 15 3 no 0.000 0 0
1 128 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 129 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 129 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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