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 |
|
|
420106 |
2ee7   |
10147 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ee7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_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 0.006
_Stereo_assign_list.Total_e_high_states 321.893
_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 12 VAL QG 43 no 100.0 100.0 10.003 10.003 0.000 11 0 no 0.001 0 0
1 13 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 LEU QD 25 no 100.0 100.0 2.378 2.378 0.000 16 4 no 0.000 0 0
1 18 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 20 LEU QB 33 no 100.0 100.0 1.969 1.969 0.000 13 4 no 0.008 0 0
1 20 LEU QD 3 no 100.0 100.0 13.071 13.071 0.000 31 14 no 0.003 0 0
1 21 TYR QB 42 no 100.0 100.0 1.577 1.577 0.000 11 0 no 0.000 0 0
1 22 LEU QB 61 no 100.0 100.0 1.028 1.028 0.000 10 4 no 0.000 0 0
1 22 LEU QD 26 no 100.0 100.0 12.379 12.379 0.000 16 6 no 0.000 0 0
1 23 TRP QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 VAL QG 20 no 100.0 100.0 16.393 16.393 0.000 19 1 no 0.000 0 0
1 25 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 26 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 26 ASN QD 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 27 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 79 no 100.0 100.0 0.587 0.587 0.000 7 5 no 0.001 0 0
1 29 LEU QD 8 no 100.0 100.0 15.564 15.564 0.000 25 10 no 0.008 0 0
1 31 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.004 0 0
1 33 LYS QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASN QD 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 LEU QD 38 no 50.0 99.8 0.016 0.016 0.000 12 4 no 0.021 0 0
1 37 SER QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 40 PHE QB 133 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 43 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 VAL QG 12 no 100.0 100.0 15.954 15.954 0.000 23 4 no 0.001 0 0
1 45 LEU QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QD 16 no 100.0 100.0 3.187 3.187 0.000 22 7 no 0.004 0 0
1 46 VAL QG 6 no 100.0 100.0 14.777 14.777 0.000 26 8 no 0.000 0 0
1 48 GLU QB 64 no 100.0 100.0 1.105 1.105 0.000 9 2 no 0.002 0 0
1 48 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 VAL QG 18 no 100.0 100.0 10.261 10.261 0.000 20 1 no 0.005 0 0
1 50 ILE QG 59 no 100.0 100.0 0.673 0.673 0.000 10 4 no 0.005 0 0
1 51 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 51 LYS QD 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QE 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 52 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 54 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.009 0 0
1 55 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 PRO QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 57 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.009 0 0
1 57 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 58 VAL QG 14 no 100.0 100.0 9.495 9.495 0.000 22 4 no 0.008 0 0
1 60 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 61 HIS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASN QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 62 ASN QD 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.008 0 0
1 64 VAL QG 39 no 100.0 100.0 2.290 2.290 0.000 12 7 no 0.000 0 0
1 65 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 57 no 100.0 100.0 2.112 2.112 0.000 10 4 no 0.053 0 0
1 65 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 69 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 70 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QE 131 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 72 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 72 LYS QE 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LEU QB 65 no 100.0 100.0 0.774 0.774 0.000 9 4 no 0.000 0 0
1 73 LEU QD 15 no 100.0 100.0 14.804 14.804 0.000 22 6 no 0.006 0 0
1 74 SER QB 56 no 100.0 100.0 1.170 1.170 0.000 10 4 no 0.000 0 0
1 75 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ASN QD 53 no 100.0 100.0 1.021 1.021 0.000 10 3 no 0.000 0 0
1 76 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 77 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 79 LEU QB 27 no 100.0 100.0 0.788 0.788 0.000 16 7 no 0.000 0 0
1 79 LEU QD 1 no 100.0 100.0 12.489 12.489 0.000 40 14 no 0.006 0 0
1 80 ASN QB 21 no 100.0 100.0 1.723 1.723 0.000 19 9 no 0.030 0 0
1 80 ASN QD 45 no 100.0 100.0 1.035 1.035 0.000 11 3 no 0.030 0 0
1 81 ARG QB 78 no 100.0 100.0 1.170 1.170 0.000 7 0 no 0.000 0 0
1 81 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 82 LYS QB 31 no 100.0 99.9 0.481 0.482 0.000 13 2 no 0.055 0 0
1 82 LYS QE 130 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 83 VAL QG 17 no 100.0 100.0 18.443 18.443 0.000 22 9 no 0.002 0 0
1 84 LEU QB 24 no 100.0 100.0 1.124 1.124 0.000 17 6 no 0.000 0 0
1 84 LEU QD 2 no 100.0 100.0 15.603 15.603 0.000 36 15 no 0.033 0 0
1 85 LYS QB 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 85 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 85 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 86 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 ARG QG 111 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0
1 87 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.004 0 0
1 87 LEU QD 11 no 100.0 100.0 12.382 12.382 0.000 24 9 no 0.006 0 0
1 88 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.004 0 0
1 91 VAL QG 10 no 100.0 100.0 20.158 20.158 0.000 24 8 no 0.003 0 0
1 92 PRO QB 86 no 100.0 100.0 1.451 1.451 0.000 6 0 no 0.000 0 0
1 92 PRO QD 29 no 100.0 100.0 0.714 0.714 0.000 14 8 no 0.006 0 0
1 94 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 VAL QG 19 no 100.0 100.0 9.969 9.969 0.000 20 7 no 0.006 0 0
1 96 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 96 MET QG 36 no 100.0 100.0 1.166 1.166 0.000 12 2 no 0.002 0 0
1 97 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 LYS QB 32 no 100.0 100.0 2.317 2.317 0.000 13 4 no 0.003 0 0
1 98 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.045 0 0
1 98 LYS QG 69 no 100.0 100.0 1.175 1.175 0.000 8 0 no 0.000 0 0
1 99 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0
1 101 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 101 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 GLN QG 44 no 100.0 100.0 1.186 1.186 0.000 11 2 no 0.000 0 0
1 104 PRO QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 VAL QG 4 no 100.0 100.0 12.642 12.642 0.000 28 9 no 0.005 0 0
1 107 VAL QG 13 no 100.0 100.0 8.132 8.132 0.000 22 4 no 0.003 0 0
1 108 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 108 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 109 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 109 LEU QD 55 no 100.0 100.0 1.646 1.646 0.000 10 4 no 0.000 0 0
1 110 VAL QG 9 no 100.0 100.0 14.263 14.263 0.000 24 3 no 0.002 0 0
1 111 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.003 0 0
1 111 LEU QD 5 no 100.0 100.0 0.613 0.613 0.000 28 12 no 0.002 0 0
1 112 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 113 PRO QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 113 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 114 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 114 LEU QD 23 no 100.0 100.0 9.690 9.691 0.001 17 5 no 0.105 0 0
1 115 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 ARG QD 141 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 115 ARG QG 84 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.124 0 0
1 116 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 116 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 ARG QB 49 no 100.0 100.0 0.933 0.933 0.000 10 2 no 0.054 0 0
1 117 ARG QD 96 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.102 0 0
1 117 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 LEU QB 22 no 100.0 100.0 3.232 3.232 0.000 17 4 no 0.004 0 0
1 118 LEU QD 7 no 100.0 100.0 14.776 14.776 0.000 25 10 no 0.005 0 0
1 119 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 121 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 121 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 122 GLN QE 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 123 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 124 ARG QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 126 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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