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 |
|
|
518560 |
2lgr   |
15593 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_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 0.343
_Stereo_assign_list.Total_e_high_states 0.343
_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 9 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 15 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 16 ASP QB 150 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.145 0 0
1 17 PRO QB 149 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 17 PRO QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 20 SER QB 97 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.192 0 0
1 21 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 21 ARG QD 95 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.236 0 0
1 21 ARG QG 146 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.098 0 0
1 22 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TYR QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 17 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.106 0 0
1 26 LYS QB 144 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.077 0 0
1 26 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLY QA 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 28 ASP QB 38 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.201 0 0
1 29 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 29 LEU QD 92 no 0.0 0.0 0.000 0.032 0.032 4 0 no 0.282 0 0
1 30 PHE QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 32 CYS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 37 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QB 9 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.095 0 0
1 38 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 42 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 43 SER QB 16 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.114 0 0
1 44 GLU QB 37 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.190 0 0
1 45 ASP QB 137 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 46 CYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 47 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QG 87 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.184 0 0
1 52 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QD 15 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.182 0 0
1 56 PHE QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QB 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 58 LYS QG 83 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.116 0 0
1 59 LYS QB 24 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.184 0 0
1 59 LYS QD 23 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.184 0 0
1 59 LYS QE 133 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.149 0 0
1 59 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 VAL QG 81 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.077 0 0
1 64 GLN QB 80 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.136 0 0
1 64 GLN QE 132 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.458 0 0
1 65 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QG 79 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.222 0 0
1 66 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 67 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 67 LEU QD 77 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.064 0 0
1 68 ASN QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 69 GLN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QE 128 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.107 0 0
1 69 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLN QB 127 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.123 0 0
1 71 LYS QB 75 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.153 0 0
1 71 LYS QD 126 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.225 0 0
1 71 LYS QG 125 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.222 0 0
1 72 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 VAL QG 3 no 100.0 0.0 0.000 0.011 0.011 18 4 no 0.144 0 0
1 79 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 79 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 80 LYS QB 71 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.084 0 0
1 80 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.067 0 0
1 80 LYS QG 44 no 0.0 0.0 0.000 0.004 0.004 6 4 no 0.256 0 0
1 81 ARG QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 82 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 TYR QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 94 ARG QD 118 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 94 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 97 HIS QB 33 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.103 0 0
1 98 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.074 0 0
1 101 TYR QB 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 102 GLU QB 64 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.171 0 0
1 103 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 103 ASN QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 104 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0
1 105 GLN QB 63 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.104 0 0
1 105 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 106 LYS QB 30 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.110 0 0
1 106 LYS QG 61 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.165 0 0
1 108 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 GLU QG 13 no 0.0 0.0 0.000 0.013 0.013 10 4 no 0.175 0 0
1 111 MET QB 21 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.252 0 0
1 111 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 112 LYS QB 111 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.090 0 0
1 112 LYS QD 110 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.188 0 0
1 112 LYS QE 109 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.198 0 0
1 112 LYS QG 59 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.096 0 0
1 114 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 CYS QB 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.062 0 0
1 116 LEU QB 20 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.083 0 0
1 116 LEU QD 12 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.178 0 0
1 117 LYS QG 28 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.162 0 0
1 118 ASN QB 58 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 118 ASN QD 27 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
1 120 VAL QG 7 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.058 0 0
1 122 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 LEU QB 4 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.093 0 0
1 123 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.063 0 0
1 124 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 125 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 MET QG 6 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.192 0 0
1 126 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 126 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 132 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 134 ARG QB 41 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.138 0 0
1 134 ARG QD 40 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.138 0 0
1 135 LEU QB 19 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.159 0 0
1 135 LEU QD 1 no 100.0 0.0 0.000 0.006 0.006 20 8 no 0.108 0 0
1 136 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 137 TRP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 139 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.031 0 0
1 140 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 143 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 144 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 146 GLU QG 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.118 0 0
1 147 VAL QG 10 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.069 0 0
1 148 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 152 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.078 0 0
1 154 LYS QB 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 154 LYS QG 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 155 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 157 VAL QG 2 no 100.0 0.0 0.000 0.004 0.004 18 0 no 0.138 0 0
1 158 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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