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 |
|
|
529062 |
2rrk   |
11422 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rrk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 175
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.229
_Stereo_assign_list.Total_e_high_states 188.919
_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 LEU QD 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 MET QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 MET QG 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 7 LYS QD 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QG 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 MET QB 138 no 100.0 100.0 1.735 1.735 0.000 5 1 no 0.036 0 0
1 8 MET QG 33 no 100.0 99.7 0.408 0.409 0.001 16 3 no 0.064 0 0
1 9 ILE QG 43 no 100.0 99.6 0.250 0.251 0.001 14 3 no 0.048 0 0
1 10 GLU QB 114 no 100.0 99.7 0.783 0.785 0.002 8 4 no 0.081 0 0
1 10 GLU QG 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.061 0 0
1 12 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.058 0 0
1 15 ILE QG 81 no 100.0 100.0 0.380 0.380 0.000 10 0 no 0.000 0 0
1 16 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.061 0 0
1 17 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QG 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QB 83 no 100.0 100.0 1.353 1.354 0.000 10 2 no 0.056 0 0
1 18 ARG QD 133 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.139 0 0
1 18 ARG QG 120 no 100.0 99.8 0.688 0.690 0.001 7 1 no 0.132 0 0
1 19 ASP QB 51 no 90.0 98.7 1.028 1.041 0.013 14 7 no 0.177 0 0
1 20 GLY QA 119 no 65.0 100.0 0.079 0.079 0.000 7 1 no 0.000 0 0
1 21 LYS QB 8 no 100.0 97.4 0.511 0.525 0.014 23 7 no 0.185 0 0
1 21 LYS QD 55 no 100.0 99.2 1.015 1.023 0.008 13 3 no 0.177 0 0
1 21 LYS QE 78 no 90.0 99.5 0.537 0.539 0.003 11 6 no 0.142 0 0
1 21 LYS QG 18 no 100.0 98.8 0.894 0.905 0.011 20 7 no 0.147 0 0
1 22 ILE QG 22 no 100.0 99.9 0.953 0.954 0.001 18 3 no 0.087 0 0
1 23 LEU QB 30 no 100.0 99.6 0.137 0.138 0.001 17 4 no 0.102 0 0
1 23 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.059 0 0
1 24 LEU QB 3 no 100.0 99.9 3.330 3.333 0.003 28 8 no 0.095 0 0
1 24 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.012 0 0
1 26 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 26 GLN QG 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 PRO QB 96 no 100.0 98.2 1.355 1.380 0.025 9 1 no 0.315 0 0
1 28 PRO QD 94 no 100.0 99.6 1.032 1.037 0.004 9 0 no 0.148 0 0
1 28 PRO QG 47 no 100.0 99.2 2.360 2.379 0.020 14 5 no 0.183 0 0
1 30 GLN QG 105 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.179 0 0
1 31 SER QB 161 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.153 0 0
1 33 GLN QG 59 no 100.0 99.4 1.819 1.830 0.011 12 0 no 0.202 0 0
1 35 GLY QA 134 no 100.0 0.0 0.000 0.032 0.032 6 4 no 0.289 0 0
1 36 LEU QB 77 no 75.0 99.8 0.939 0.941 0.002 11 6 no 0.132 0 0
1 36 LEU QD 52 no 100.0 0.0 0.000 0.033 0.033 14 8 no 0.289 0 0
1 37 TRP QB 28 no 100.0 99.7 1.714 1.720 0.006 17 3 no 0.165 0 0
1 38 GLU QB 153 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.172 0 0
1 39 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 GLY QA 11 no 100.0 100.0 0.596 0.596 0.000 21 2 no 0.000 0 0
1 42 GLY QA 103 no 100.0 100.0 0.096 0.096 0.000 8 0 no 0.000 0 0
1 43 LYS QB 118 no 100.0 99.6 0.774 0.777 0.003 7 0 no 0.121 0 0
1 43 LYS QD 171 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 43 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.061 0 0
1 44 VAL QG 88 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.061 0 0
1 46 PRO QB 170 no 100.0 100.0 0.170 0.170 0.000 2 0 no 0.035 0 0
1 46 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 46 PRO QG 152 no 100.0 100.0 0.287 0.287 0.000 4 0 no 0.047 0 0
1 47 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 48 GLU QB 93 no 100.0 99.8 2.416 2.420 0.004 9 0 no 0.140 0 0
1 48 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 SER QB 128 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.104 0 0
1 50 GLN QB 122 no 100.0 99.9 0.999 1.000 0.001 7 2 no 0.093 0 0
1 50 GLN QG 74 no 85.0 99.1 0.172 0.174 0.002 11 2 no 0.079 0 0
1 51 ARG QB 71 no 0.0 0.0 0.000 0.005 0.005 12 6 no 0.122 0 0
1 51 ARG QD 87 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.077 0 0
1 51 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLN QB 117 no 100.0 100.0 0.200 0.200 0.000 7 0 no 0.000 0 0
1 52 GLN QG 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 54 LEU QB 16 no 100.0 100.0 2.311 2.311 0.001 20 5 no 0.065 0 0
1 54 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.059 0 0
1 55 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ARG QB 101 no 100.0 99.9 1.440 1.441 0.001 8 0 no 0.068 0 0
1 56 ARG QD 168 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.214 0 0
1 56 ARG QG 116 no 100.0 99.9 0.940 0.941 0.001 7 0 no 0.087 0 0
1 57 GLU QG 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QB 24 no 100.0 87.1 0.178 0.205 0.026 18 7 no 0.285 0 0
1 58 LEU QD 17 no 100.0 0.0 0.000 0.008 0.008 20 6 no 0.137 0 0
1 59 ARG QB 121 no 100.0 100.0 1.181 1.181 0.000 7 2 no 0.000 0 0
1 59 ARG QD 76 no 100.0 99.9 1.579 1.580 0.001 11 4 no 0.161 0 0
1 59 ARG QG 70 no 100.0 99.9 4.481 4.485 0.004 12 6 no 0.103 0 0
1 60 GLU QB 132 no 100.0 100.0 1.470 1.470 0.000 6 2 no 0.000 0 0
1 60 GLU QG 54 no 100.0 99.1 0.965 0.974 0.009 13 2 no 0.216 0 0
1 61 GLU QB 19 no 100.0 97.1 2.477 2.550 0.074 19 4 no 0.402 0 0
1 61 GLU QG 149 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 62 LEU QB 7 no 100.0 100.0 0.768 0.768 0.000 24 8 no 0.038 0 0
1 62 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 63 GLY QA 75 no 100.0 100.0 2.455 2.455 0.000 11 4 no 0.034 0 0
1 64 ILE QG 14 no 100.0 99.8 1.793 1.797 0.004 21 9 no 0.100 0 0
1 65 GLU QB 86 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.091 0 0
1 65 GLU QG 167 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 68 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 69 GLY QA 37 no 100.0 99.6 2.048 2.055 0.007 16 8 no 0.152 0 0
1 70 GLU QG 111 no 100.0 99.5 2.220 2.231 0.011 8 3 no 0.286 0 0
1 71 TYR QB 166 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.236 0 0
1 72 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 74 SER QB 148 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 75 HIS QB 2 no 100.0 99.9 1.074 1.075 0.001 29 18 no 0.070 0 0
1 76 GLN QB 136 no 100.0 99.9 0.159 0.159 0.000 5 0 no 0.060 0 0
1 76 GLN QG 95 no 100.0 99.2 1.070 1.078 0.009 9 1 no 0.171 0 0
1 77 ARG QD 38 no 100.0 98.6 0.378 0.383 0.005 15 3 no 0.125 0 0
1 77 ARG QG 53 no 100.0 100.0 2.896 2.896 0.001 13 1 no 0.058 0 0
1 78 GLU QB 64 no 100.0 99.9 0.485 0.485 0.001 12 3 no 0.052 0 0
1 78 GLU QG 42 no 100.0 99.9 3.823 3.828 0.005 14 3 no 0.084 0 0
1 79 VAL QG 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLY QA 137 no 100.0 99.8 1.160 1.162 0.003 5 1 no 0.084 0 0
1 82 ARG QB 67 no 100.0 100.0 1.669 1.670 0.000 12 4 no 0.044 0 0
1 82 ARG QD 46 no 95.0 98.1 0.193 0.197 0.004 14 5 no 0.209 0 0
1 82 ARG QG 100 no 100.0 99.9 2.453 2.456 0.003 8 0 no 0.114 0 0
1 83 ILE QG 58 no 100.0 100.0 8.797 8.799 0.002 13 6 no 0.064 0 0
1 84 ILE QG 26 no 100.0 100.0 1.659 1.659 0.000 17 1 no 0.000 0 0
1 85 HIS QB 23 no 100.0 99.1 0.251 0.253 0.002 18 5 no 0.081 0 0
1 86 LEU QB 29 no 100.0 98.1 0.251 0.256 0.005 17 4 no 0.117 0 0
1 86 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.020 0 0
1 87 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 89 TRP QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 HIS QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PRO QB 123 no 100.0 99.4 0.794 0.799 0.005 7 3 no 0.286 0 0
1 92 PRO QD 56 no 100.0 100.0 0.714 0.714 0.000 13 5 no 0.006 0 0
1 92 PRO QG 91 no 100.0 99.7 1.959 1.966 0.007 10 5 no 0.152 0 0
1 93 ASP QB 48 no 100.0 99.5 2.200 2.212 0.012 14 6 no 0.208 0 0
1 94 PHE QB 9 no 100.0 99.9 1.985 1.987 0.001 22 3 no 0.071 0 0
1 95 HIS QB 113 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.091 0 0
1 96 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QB 62 no 95.0 99.4 1.250 1.257 0.007 12 2 no 0.210 0 0
1 98 LEU QD 110 no 0.0 0.0 0.000 0.007 0.007 8 2 no 0.153 0 0
1 99 GLN QB 73 no 100.0 99.6 4.646 4.662 0.016 11 2 no 0.188 0 0
1 99 GLN QG 109 no 100.0 100.0 0.990 0.990 0.000 8 2 no 0.024 0 0
1 101 HIS QB 108 no 100.0 99.4 0.815 0.820 0.005 8 2 no 0.197 0 0
1 102 GLU QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLU QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0
1 103 HIS QB 79 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.091 0 0
1 104 GLN QB 115 no 100.0 100.0 0.460 0.460 0.000 7 0 no 0.000 0 0
1 104 GLN QG 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 106 LEU QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LEU QD 125 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 107 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.028 0 0
1 108 TRP QB 131 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 109 CYS QB 13 no 95.0 51.4 2.503 4.874 2.370 21 9 yes 2.359 13 15
1 110 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 111 PRO QB 35 no 100.0 99.5 0.420 0.422 0.002 16 6 no 0.132 0 0
1 111 PRO QD 31 no 100.0 99.9 1.721 1.722 0.001 16 2 no 0.094 0 0
1 111 PRO QG 39 no 100.0 100.0 1.239 1.239 0.000 15 4 no 0.062 0 0
1 112 GLU QB 135 no 100.0 100.0 0.249 0.249 0.000 5 0 no 0.000 0 0
1 113 GLU QB 66 no 100.0 100.0 0.215 0.215 0.000 12 4 no 0.021 0 0
1 113 GLU QG 97 no 100.0 100.0 0.426 0.426 0.000 9 3 no 0.059 0 0
1 115 LEU QB 32 no 100.0 99.9 0.918 0.918 0.001 16 3 no 0.099 0 0
1 115 LEU QD 65 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.154 0 0
1 116 GLN QB 72 no 100.0 63.9 2.472 3.871 1.399 11 2 no 0.097 0 0
1 116 GLN QG 141 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.153 0 0
1 117 TYR QB 25 no 100.0 98.4 1.823 1.854 0.030 18 10 no 0.402 0 0
1 117 TYR QD 50 no 80.0 74.0 21.827 29.506 7.679 14 7 yes 3.113 34 37
1 117 TYR QE 139 no 80.0 55.8 1.510 2.707 1.197 5 3 yes 1.362 3 9
1 118 PRO QB 85 no 100.0 100.0 2.564 2.564 0.001 10 4 no 0.073 0 0
1 118 PRO QD 57 no 100.0 99.7 0.705 0.708 0.002 13 6 no 0.099 0 0
1 118 PRO QG 140 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.129 0 0
1 119 LEU QB 20 no 100.0 99.7 0.804 0.807 0.003 19 9 no 0.112 0 0
1 119 LEU QD 1 no 100.0 100.0 14.681 14.681 0.000 44 16 no 0.049 0 0
1 121 PRO QB 159 no 100.0 99.9 0.667 0.667 0.000 4 1 no 0.051 0 0
1 121 PRO QG 162 no 100.0 100.0 1.876 1.876 0.000 3 1 no 0.000 0 0
1 123 ASP QB 10 no 100.0 98.9 0.591 0.598 0.007 22 7 no 0.155 0 0
1 125 PRO QB 124 no 100.0 99.7 2.237 2.243 0.006 7 4 no 0.140 0 0
1 125 PRO QD 40 no 100.0 100.0 1.383 1.383 0.000 14 0 no 0.031 0 0
1 125 PRO QG 69 no 100.0 100.0 2.732 2.732 0.000 12 5 no 0.044 0 0
1 126 LEU QB 34 no 100.0 100.0 3.358 3.359 0.000 16 6 no 0.020 0 0
1 126 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.030 0 0
1 127 LEU QB 12 no 100.0 99.6 0.258 0.259 0.001 21 6 no 0.058 0 0
1 127 LEU QD 6 no 100.0 0.0 0.000 0.002 0.002 24 8 no 0.153 0 0
1 128 GLU QB 82 no 100.0 100.0 0.367 0.367 0.000 10 1 no 0.016 0 0
1 128 GLU QG 60 no 100.0 99.8 0.709 0.710 0.001 12 2 no 0.086 0 0
1 130 PHE QB 15 no 100.0 100.0 0.685 0.685 0.000 20 5 no 0.000 0 0
1 131 MET QB 5 no 100.0 99.9 5.620 5.623 0.004 24 5 no 0.117 0 0
1 131 MET QG 27 no 100.0 99.9 0.561 0.561 0.000 17 3 no 0.054 0 0
1 133 LEU QB 98 no 100.0 99.9 3.126 3.128 0.002 8 0 no 0.108 0 0
1 133 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.035 0 0
1 134 ARG QD 112 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.080 0 0
1 134 ARG QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 ARG QB 160 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 138 PRO QB 163 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.210 0 0
1 138 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.035 0 0
stop_
save_
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