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 |
|
|
593598 |
2my3   |
25443 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2my3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 157
_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 0.366
_Stereo_assign_list.Total_e_high_states 50.777
_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 3 MET QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASN QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QG 84 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.363 0 0
1 7 TYR QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 8 LYS QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QE 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASN QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 TYR QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 3 no 100.0 100.0 9.554 9.558 0.004 31 3 no 0.120 0 0
1 19 ASN QB 31 no 95.0 98.6 0.482 0.489 0.007 9 5 no 0.235 0 0
1 20 ARG QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLU QB 21 no 100.0 99.6 0.495 0.497 0.002 11 4 no 0.087 0 0
1 21 GLU QG 29 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.088 0 0
1 22 LEU QD 19 no 0.0 0.0 0.000 0.001 0.001 12 4 no 0.064 0 0
1 24 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLY QA 142 no 100.0 100.0 0.458 0.458 0.000 2 0 no 0.000 0 0
1 26 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.062 0 0
1 27 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QD 33 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.129 0 0
1 30 VAL QG 4 no 100.0 0.0 0.000 0.009 0.009 26 8 no 0.139 0 0
1 31 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 32 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 TYR QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 PRO QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 7 no 100.0 99.5 8.423 8.467 0.044 22 4 no 0.297 0 0
1 40 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 41 ILE QG 22 no 80.0 100.0 1.069 1.069 0.000 10 0 no 0.023 0 0
1 42 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.086 0 0
1 43 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 45 ASP QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.150 0 0
1 46 GLU QB 30 no 85.0 99.8 3.069 3.073 0.005 9 0 no 0.191 0 0
1 46 GLU QG 49 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.381 0 0
1 47 ASN QB 48 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.113 0 0
1 47 ASN QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 49 GLY QA 47 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.227 0 0
1 50 GLU QB 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.150 0 0
1 50 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.083 0 0
1 52 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QE 133 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 52 GLN QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 TYR QB 32 no 75.0 100.0 0.049 0.049 0.000 8 0 no 0.000 0 0
1 57 LEU QB 53 no 100.0 99.7 1.486 1.491 0.004 6 2 no 0.168 0 0
1 57 LEU QD 1 no 100.0 99.9 16.553 16.573 0.020 47 8 no 0.204 0 0
1 58 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QD 157 no 100.0 0.0 0.000 0.009 0.009 2 2 no 0.230 0 0
1 58 LYS QE 130 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.110 0 0
1 58 LYS QG 129 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.304 0 0
1 59 TYR QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 60 GLU QB 56 no 100.0 94.4 1.813 1.921 0.108 5 2 no 0.603 0 1
1 61 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 62 GLN QG 126 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.168 0 0
1 63 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
1 67 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 18 no 100.0 0.0 0.000 0.017 0.017 12 4 no 0.279 0 0
1 69 VAL QG 15 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.098 0 0
1 70 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 71 ASN QB 14 no 95.0 96.9 0.186 0.192 0.006 12 0 no 0.134 0 0
1 71 ASN QD 27 no 95.0 97.3 0.301 0.310 0.008 10 4 no 0.157 0 0
1 72 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.026 0 0
1 73 ASN QB 16 no 85.0 100.0 1.319 1.320 0.001 12 3 no 0.098 0 0
1 73 ASN QD 85 no 100.0 100.0 0.305 0.305 0.000 4 1 no 0.039 0 0
1 74 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 75 PHE QB 11 no 100.0 100.0 1.235 1.235 0.000 16 4 no 0.021 0 0
1 76 LYS QB 88 no 100.0 99.5 0.556 0.559 0.003 3 0 no 0.175 0 0
1 76 LYS QE 72 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.128 0 0
1 76 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ILE QG 9 no 95.0 93.4 0.086 0.092 0.006 16 2 no 0.279 0 0
1 78 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QB 34 no 100.0 100.0 0.210 0.210 0.000 8 2 no 0.000 0 0
1 82 LEU QD 6 no 0.0 0.0 0.000 0.001 0.001 24 14 no 0.099 0 0
1 84 ILE QG 55 no 100.0 100.0 0.605 0.605 0.000 5 0 no 0.000 0 0
1 85 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 HIS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ARG QD 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 90 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.088 0 0
1 96 GLN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLN QG 10 no 90.0 99.1 0.049 0.050 0.000 16 4 no 0.074 0 0
1 97 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
1 97 LYS QE 41 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.143 0 0
1 97 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.048 0 0
1 98 TYR QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 102 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.018 0 0
1 103 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLU QG 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 105 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.066 0 0
1 107 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ASP QB 39 no 100.0 99.7 0.395 0.396 0.001 6 0 no 0.123 0 0
1 110 ILE QG 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.128 0 0
1 111 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 GLN QG 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
2 6 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 ASP QB 62 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.355 0 0
2 9 ILE QG 20 no 55.0 99.9 0.185 0.185 0.000 11 0 no 0.062 0 0
2 10 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 LEU QD 2 no 100.0 0.0 0.000 0.016 0.016 32 16 no 0.236 0 0
2 19 LEU QB 23 no 100.0 99.8 1.526 1.529 0.003 10 2 no 0.183 0 0
2 19 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 22 6 no 0.088 0 0
2 20 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
2 21 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 21 LEU QD 25 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.112 0 0
2 22 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
2 22 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
stop_
save_
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