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 |
|
|
635833 |
6i3r   |
34326 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6i3r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 147
_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 10
_Stereo_assign_list.Total_e_low_states 0.252
_Stereo_assign_list.Total_e_high_states 12.104
_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 QG 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 4 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 6 LYS QB 99 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.201 0 0
1 8 PHE QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.048 0 0
1 10 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 CYS QB 18 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.082 0 0
1 16 SER QB 33 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.229 0 0
1 17 GLN QB 95 no 100.0 100.0 0.556 0.556 0.000 4 0 no 0.000 0 0
1 17 GLN QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 19 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 20 PRO QB 6 no 90.0 91.2 0.582 0.638 0.056 13 0 no 0.676 0 1
1 21 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 22 PHE QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASP QB 26 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.092 0 0
1 24 ILE QG 93 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.171 0 0
1 25 ARG QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QG 143 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 26 GLN QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QG 52 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.066 0 0
1 29 PRO QB 51 no 100.0 99.9 0.974 0.974 0.001 6 0 no 0.070 0 0
1 30 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 36 LEU QB 7 no 100.0 99.8 1.553 1.555 0.002 13 2 no 0.144 0 0
1 36 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 37 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 38 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 38 GLU QG 90 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.121 0 0
1 39 VAL QG 2 no 100.0 0.0 0.000 0.004 0.004 22 4 no 0.104 0 0
1 40 ARG QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 50 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.383 0 0
1 44 ASN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 TYR QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 GLY QA 13 no 100.0 100.0 0.654 0.654 0.000 11 2 no 0.025 0 0
1 51 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.043 0 0
1 52 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 54 ASN QD 88 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 55 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 57 ASP QB 87 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.259 0 0
1 60 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.033 0 0
1 61 ASN QD 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 63 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 VAL QG 5 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.086 0 0
1 68 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 69 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 VAL QG 16 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.089 0 0
1 72 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 72 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 VAL QG 4 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.078 0 0
1 75 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QB 8 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.140 0 0
1 77 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 79 ASN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 81 VAL QG 11 no 0.0 0.0 0.000 0.001 0.001 12 8 no 0.071 0 0
1 82 PRO QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.044 0 0
1 82 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 93 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLN QB 81 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.112 0 0
1 112 PHE QB 80 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.146 0 0
1 115 GLN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 123 GLU QB 78 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0
1 126 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 128 LEU QB 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 139 TYR QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 ASP QB 75 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 148 GLN QB 125 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.149 0 0
1 150 ASP QB 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 151 MET QB 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.135 0 0
1 152 ASN QD 124 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.145 0 0
1 153 GLU QB 72 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.097 0 0
1 155 GLU QB 123 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.104 0 0
1 158 ASP QB 44 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 160 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 163 ILE QG 12 no 100.0 100.0 0.568 0.568 0.000 11 0 no 0.000 0 0
1 164 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 165 GLY QA 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 166 ASN QB 24 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.073 0 0
1 167 TRP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 173 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 177 ASN QB 29 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.155 0 0
1 178 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 179 TYR QB 38 no 100.0 99.9 2.381 2.385 0.003 7 0 no 0.128 0 0
1 180 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 181 GLN QG 15 no 0.0 0.0 0.000 0.009 0.009 10 0 no 0.154 0 0
1 183 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 184 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 186 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 187 ASP QB 65 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.187 0 0
1 188 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 189 TYR QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 191 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 194 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 196 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 200 ARG QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 200 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 201 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 202 PHE QB 41 no 100.0 100.0 1.545 1.545 0.000 6 0 no 0.050 0 0
1 203 LEU QB 40 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.136 0 0
1 206 LEU QB 22 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.096 0 0
1 206 LEU QD 1 no 100.0 0.0 0.000 0.009 0.009 22 4 no 0.160 0 0
1 208 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 209 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 211 PRO QB 19 no 100.0 99.9 2.122 2.125 0.003 10 2 no 0.133 0 0
1 213 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.021 0 0
1 213 LEU QD 55 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.093 0 0
1 214 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 215 ARG QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 217 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 222 SER QB 28 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.177 0 0
1 226 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 226 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 230 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 235 LEU QD 39 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.134 0 0
1 237 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.059 0 0
1 237 LEU QD 10 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.126 0 0
1 238 VAL QG 14 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.085 0 0
1 239 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 240 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 240 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 241 LEU QB 9 no 100.0 99.7 0.917 0.920 0.002 12 2 no 0.116 0 0
1 241 LEU QD 3 no 10.0 0.0 0.000 0.004 0.004 20 6 no 0.093 0 0
1 244 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 245 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 246 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 249 PRO QB 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 250 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 251 SER QB 58 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.125 0 0
1 254 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 255 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 257 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 258 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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