NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651814 |
6kvg   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kvg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_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 0.327
_Stereo_assign_list.Total_e_high_states 107.198
_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 7 SER QB 148 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.078 0 0
1 8 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 9 LEU QB 27 no 100.0 100.0 1.493 1.493 0.000 11 0 no 0.030 0 0
1 10 ILE QG 21 no 100.0 100.0 2.003 2.004 0.001 13 4 no 0.078 0 0
1 12 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 12 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 13 LEU QB 42 no 100.0 100.0 1.294 1.294 0.000 9 0 no 0.018 0 0
1 15 PRO QB 123 no 100.0 100.0 0.837 0.837 0.000 3 0 no 0.034 0 0
1 16 ARG QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 19 LEU QB 58 no 100.0 100.0 0.946 0.946 0.000 8 0 no 0.000 0 0
1 21 GLU QB 41 no 100.0 100.0 1.764 1.764 0.000 9 0 no 0.031 0 0
1 22 PRO QB 146 no 100.0 100.0 0.678 0.678 0.000 2 0 no 0.000 0 0
1 23 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 MET QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 25 LEU QB 18 no 100.0 100.0 1.905 1.906 0.001 14 4 no 0.072 0 0
1 25 LEU QD 2 no 100.0 0.0 0.000 0.011 0.011 24 4 no 0.131 0 0
1 26 ARG QG 57 no 100.0 99.1 0.836 0.844 0.007 8 0 no 0.147 0 0
1 29 GLU QB 44 no 100.0 100.0 0.717 0.718 0.000 9 1 no 0.037 0 0
1 29 GLU QG 12 no 100.0 99.8 0.725 0.727 0.002 15 1 no 0.106 0 0
1 31 TYR QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 23 no 100.0 99.9 3.723 3.726 0.003 12 0 no 0.113 0 0
1 33 ARG QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 34 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 36 ARG QG 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.169 0 0
1 37 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 43 SER QB 115 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.119 0 0
1 45 ARG QB 75 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.162 0 0
1 48 GLU QG 114 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.127 0 0
1 53 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.068 0 0
1 54 MET QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 54 MET QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 56 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QD 3 no 100.0 99.9 5.189 5.193 0.004 23 3 no 0.080 0 0
1 61 SER QB 110 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 63 MET QB 8 no 100.0 99.7 3.184 3.192 0.008 18 4 no 0.116 0 0
1 63 MET QG 55 no 95.0 99.8 0.822 0.823 0.001 8 0 no 0.130 0 0
1 65 CYS QB 25 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.113 0 0
1 66 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 66 PRO QD 142 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.104 0 0
1 68 ASP QB 73 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0
1 69 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 72 LEU QB 32 no 100.0 100.0 0.487 0.487 0.000 10 1 no 0.026 0 0
1 72 LEU QD 4 no 100.0 100.0 14.162 14.168 0.006 20 2 no 0.140 0 0
1 73 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 LYS QB 54 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.095 0 0
1 74 LYS QG 53 no 95.0 99.4 0.527 0.530 0.003 8 0 no 0.112 0 0
1 75 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 75 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.033 0 0
1 76 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 20 no 100.0 100.0 1.087 1.087 0.000 13 1 no 0.044 0 0
1 79 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 80 LYS QB 30 no 100.0 99.2 0.787 0.793 0.006 10 0 no 0.100 0 0
1 81 GLU QB 106 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 81 GLU QG 105 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.162 0 0
1 83 TYR QB 17 no 100.0 99.9 2.826 2.829 0.003 14 3 no 0.140 0 0
1 84 GLN QB 43 no 100.0 100.0 3.176 3.178 0.002 9 1 no 0.084 0 0
1 84 GLN QG 9 no 100.0 100.0 1.820 1.820 0.000 17 0 no 0.035 0 0
1 86 CYS QB 40 no 100.0 99.9 0.658 0.659 0.001 9 0 no 0.050 0 0
1 87 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 87 LEU QD 103 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.139 0 0
1 89 SER QB 102 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.139 0 0
1 90 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 91 GLU QB 16 no 100.0 99.9 0.985 0.986 0.001 14 3 no 0.049 0 0
1 92 CYS QB 51 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.103 0 0
1 93 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 94 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 94 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.052 0 0
1 96 LEU QD 22 no 0.0 0.0 0.000 0.002 0.002 12 0 no 0.120 0 0
1 100 ILE QG 68 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.348 0 0
1 101 GLY QA 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 102 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ASP QB 50 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.061 0 0
1 105 LEU QB 59 no 100.0 99.5 0.531 0.534 0.003 8 1 no 0.067 0 0
1 105 LEU QD 67 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.092 0 0
1 107 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 GLN QB 28 no 100.0 100.0 2.317 2.318 0.000 11 2 no 0.065 0 0
1 109 PHE QB 15 no 100.0 100.0 1.454 1.455 0.000 14 3 no 0.041 0 0
1 111 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 112 ILE QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 VAL QG 1 no 100.0 100.0 29.325 29.330 0.005 32 4 no 0.110 0 0
1 116 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.035 0 0
1 117 MET QB 39 no 100.0 100.0 1.370 1.370 0.000 9 0 no 0.016 0 0
1 120 LYS QB 38 no 100.0 99.5 1.378 1.385 0.007 9 0 no 0.141 0 0
1 122 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 126 GLU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 129 LEU QB 13 no 100.0 99.9 1.387 1.388 0.002 14 0 no 0.094 0 0
1 133 GLN QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.128 0 0
1 134 GLN QB 137 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.251 0 0
1 134 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 136 ASP QB 29 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.128 0 0
1 146 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 LEU QB 122 no 100.0 100.0 1.589 1.589 0.000 4 2 no 0.009 0 0
1 149 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.063 0 0
1 150 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 151 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 153 CYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 156 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 157 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 158 LEU QD 133 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.097 0 0
1 159 LYS QG 37 no 100.0 99.7 1.111 1.115 0.004 9 0 no 0.105 0 0
1 160 VAL QG 19 no 0.0 0.0 0.000 0.000 0.000 14 6 no 0.021 0 0
1 161 ASP QB 48 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.132 0 0
1 162 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 163 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 164 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 166 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 171 VAL QG 5 no 100.0 99.9 6.682 6.689 0.006 20 3 no 0.197 0 0
1 172 LYS QB 36 no 100.0 99.2 0.378 0.381 0.003 9 0 no 0.087 0 0
1 173 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 175 ILE QG 31 no 100.0 100.0 2.242 2.242 0.000 10 1 no 0.041 0 0
1 176 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 177 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.100 0 0
1 178 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 179 LEU QD 61 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 181 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 182 GLN QB 24 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.052 0 0
1 182 GLN QG 11 no 100.0 99.8 0.805 0.807 0.001 16 0 no 0.062 0 0
1 183 LEU QB 46 no 100.0 99.5 0.897 0.902 0.005 8 0 no 0.114 0 0
1 183 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.066 0 0
1 184 GLU QG 60 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0
1 185 LYS QG 45 no 100.0 99.2 0.616 0.620 0.005 8 0 no 0.114 0 0
1 186 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 187 GLY QA 10 no 100.0 99.8 1.368 1.370 0.003 17 1 no 0.084 0 0
1 188 GLN QB 82 no 100.0 100.0 0.597 0.597 0.000 5 1 no 0.000 0 0
1 188 GLN QG 26 no 100.0 99.8 0.194 0.194 0.000 11 0 no 0.045 0 0
1 189 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 189 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 191 ASP QB 90 no 100.0 0.0 0.000 0.128 0.128 4 0 no 0.462 0 0
1 192 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 193 GLU QB 89 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.162 0 0
1 194 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 196 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.097 0 0
1 210 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 215 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 218 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 221 GLU QB 86 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.143 0 0
1 226 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 229 ASP QB 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 230 GLU QB 84 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.134 0 0
1 231 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 240 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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