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 |
|
|
469607 |
2afj   |
6311 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2afj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 346.474
_Stereo_assign_list.Total_e_high_states 431.501
_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 14 LEU QB 92 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 14 LEU QD 105 no 35.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 15 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 18 PHE QB 38 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.129 0 0
1 21 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 23 GLY QA 91 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.107 0 0
1 24 LEU QD 9 no 100.0 99.9 2.886 2.889 0.002 11 2 no 0.106 0 0
1 27 LEU QD 90 no 50.0 99.8 0.142 0.142 0.000 4 0 no 0.050 0 0
1 28 LEU QB 37 no 100.0 0.0 0.000 0.086 0.086 6 0 no 0.303 0 0
1 28 LEU QD 96 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.081 0 0
1 34 ASP QB 6 no 45.0 99.0 0.970 0.980 0.009 13 0 no 0.173 0 0
1 35 LEU QB 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 35 LEU QD 89 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.116 0 0
1 36 VAL QG 15 no 100.0 98.9 0.217 0.220 0.002 9 5 no 0.081 0 0
1 38 GLN QE 7 no 45.0 98.7 0.338 0.343 0.004 13 3 no 0.129 0 0
1 39 ARG QB 12 no 30.0 98.8 0.085 0.086 0.001 10 4 no 0.069 0 0
1 39 ARG QG 88 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.137 0 0
1 40 HIS QB 19 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.113 0 0
1 41 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 42 GLY QA 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0
1 43 TRP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 86 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.151 0 0
1 44 ASN QD 104 no 100.0 98.9 0.952 0.962 0.011 3 0 no 0.133 0 0
1 46 LYS QB 85 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.232 0 0
1 46 LYS QE 34 no 15.0 0.0 0.000 0.030 0.030 6 0 no 0.203 0 0
1 47 ASP QB 24 no 85.0 94.5 0.380 0.403 0.022 7 2 no 0.340 0 0
1 48 CYS QB 84 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.241 0 0
1 50 GLU QB 83 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.191 0 0
1 51 ASN QB 46 no 100.0 86.0 0.006 0.007 0.001 5 1 no 0.134 0 0
1 51 ASN QD 23 no 100.0 5.5 0.001 0.012 0.012 7 2 no 0.153 0 0
1 52 ILE QG 82 no 15.0 77.6 0.007 0.009 0.002 4 0 no 0.106 0 0
1 53 ASP QB 33 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.114 0 0
1 54 VAL QG 21 no 45.0 98.0 0.059 0.061 0.001 7 0 no 0.089 0 0
1 58 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.030 0 0
1 59 LEU QD 22 no 75.0 99.2 0.194 0.195 0.001 7 1 no 0.081 0 0
1 62 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QB 81 no 45.0 98.8 0.046 0.047 0.001 4 0 no 0.071 0 0
1 63 ARG QG 103 no 25.0 99.5 0.038 0.038 0.000 3 0 no 0.038 0 0
1 65 PRO QB 120 no 0.0 0.0 0.000 0.019 0.019 2 0 no 0.166 0 0
1 65 PRO QD 119 no 100.0 0.0 0.000 0.031 0.031 2 0 no 0.318 0 0
1 65 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 66 VAL QG 11 no 100.0 100.0 5.750 5.751 0.000 10 0 no 0.029 0 0
1 72 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 73 VAL QG 3 no 100.0 99.8 15.050 15.075 0.025 20 7 no 0.148 0 0
1 74 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 76 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QD 102 no 95.0 99.6 0.333 0.334 0.001 3 0 no 0.119 0 0
1 77 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 79 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QB 78 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.059 0 0
1 82 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 84 HIS QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 86 TRP QB 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 89 SER QB 73 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 90 TRP QB 106 no 40.0 99.6 0.055 0.056 0.000 3 1 no 0.042 0 0
1 92 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.086 0 0
1 92 LEU QD 44 no 95.0 1.7 0.000 0.003 0.003 5 0 no 0.181 0 0
1 95 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 95 ARG QG 43 no 50.0 100.0 0.439 0.439 0.000 5 0 no 0.047 0 0
1 96 GLY QA 71 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.156 0 0
1 100 VAL QG 18 no 90.0 0.0 0.000 0.019 0.019 8 0 no 0.186 0 0
1 101 VAL QG 8 no 40.0 95.8 0.082 0.086 0.004 12 2 no 0.165 0 0
1 102 GLY QA 17 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.147 0 0
1 103 VAL QG 5 no 100.0 97.7 1.203 1.231 0.028 14 4 no 0.067 0 0
1 111 GLN QB 70 no 75.0 93.5 0.030 0.032 0.002 4 0 no 0.066 0 0
1 113 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 120 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 125 SER QB 42 no 25.0 100.0 0.028 0.028 0.000 5 0 no 0.000 0 0
1 130 ILE QG 69 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.140 0 0
1 131 GLY QA 31 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.061 0 0
1 132 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 132 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLY QA 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.084 0 0
1 134 LYS QB 66 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.147 0 0
1 138 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 138 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 145 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 146 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 146 GLN QE 10 no 100.0 100.0 1.118 1.118 0.000 11 4 no 0.049 0 0
1 150 GLY QA 101 no 60.0 98.6 0.936 0.949 0.013 3 0 no 0.223 0 0
1 152 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 VAL QG 62 no 85.0 89.7 0.023 0.026 0.003 4 0 no 0.174 0 0
1 158 VAL QG 20 no 45.0 99.6 0.545 0.547 0.002 7 0 no 0.095 0 0
1 161 ARG QB 30 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.205 0 0
1 162 LEU QD 100 no 15.0 93.2 0.000 0.000 0.000 3 0 no 0.025 0 0
1 163 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 163 LEU QD 41 no 80.0 100.0 0.225 0.225 0.000 5 0 no 0.022 0 0
1 164 VAL QG 13 no 95.0 99.8 0.347 0.348 0.001 9 0 no 0.110 0 0
1 165 VAL QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 166 LEU QB 61 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 167 ASP QB 60 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.098 0 0
1 170 GLU QB 29 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.104 0 0
1 171 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 173 LEU QB 59 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.089 0 0
1 173 LEU QD 129 no 30.0 98.6 0.012 0.012 0.000 1 1 no 0.036 0 0
1 174 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 175 TYR QB 57 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.120 0 0
1 176 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 178 GLY QA 126 no 95.0 99.9 0.656 0.656 0.001 1 0 no 0.089 0 0
1 179 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 182 LEU QD 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 184 PRO QB 110 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.129 0 0
1 184 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 186 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 187 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 187 ARG QG 108 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.084 0 0
1 189 LEU QB 16 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.128 0 0
1 189 LEU QD 1 yes 95.0 10.3 39.502 385.323 345.821 38 8 yes 13.805 52 75
1 190 LYS QB 25 no 100.0 100.0 0.703 0.703 0.000 6 0 no 0.033 0 0
1 190 LYS QE 98 no 100.0 99.7 0.433 0.435 0.001 3 0 no 0.045 0 0
1 191 GLY QA 54 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.081 0 0
1 192 ARG QB 53 no 100.0 0.0 0.000 0.128 0.128 4 0 no 0.401 0 0
1 192 ARG QD 14 no 85.0 98.8 0.406 0.411 0.005 9 2 no 0.134 0 0
1 192 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 194 LEU QB 97 no 95.0 93.5 0.033 0.036 0.002 3 0 no 0.183 0 0
1 194 LEU QD 52 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 196 PRO QD 128 no 75.0 99.9 0.486 0.486 0.000 1 1 no 0.067 0 0
1 198 VAL QG 4 no 90.0 96.2 0.263 0.274 0.011 19 6 no 0.165 0 0
1 201 VAL QG 127 no 100.0 99.9 0.472 0.472 0.000 1 1 no 0.038 0 0
1 203 GLY QA 51 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.159 0 0
1 204 GLN QB 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.077 0 0
1 206 GLN QB 49 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.146 0 0
1 207 VAL QG 2 no 100.0 99.9 9.442 9.449 0.007 34 5 no 0.083 0 0
1 208 ARG QG 124 no 40.0 97.8 0.114 0.117 0.003 1 0 no 0.206 0 0
1 210 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 210 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 211 TYR QB 40 no 100.0 82.8 0.010 0.012 0.002 5 0 no 0.140 0 0
1 212 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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