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 |
|
|
573440 |
2mhe   |
19628 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.623
_Stereo_assign_list.Total_e_high_states 183.109
_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 4 LYS QB 129 no 0.0 0.0 0.000 0.015 0.015 4 0 no 0.257 0 0
1 4 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 5 GLN QB 60 no 100.0 99.8 1.211 1.214 0.003 9 5 no 0.113 0 0
1 5 GLN QE 3 no 100.0 99.6 3.079 3.090 0.011 27 12 no 0.187 0 0
1 5 GLN QG 76 no 100.0 99.8 0.985 0.987 0.002 8 2 no 0.134 0 0
1 6 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 LEU QD 27 no 100.0 0.0 0.000 0.008 0.008 14 6 no 0.253 0 0
1 7 LEU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 7 LEU QD 94 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0
1 9 ILE QG 30 no 100.0 97.0 0.656 0.676 0.020 13 0 no 0.230 0 0
1 10 VAL QG 6 no 100.0 99.6 20.120 20.196 0.076 20 4 no 0.290 0 0
1 11 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 12 GLY QA 36 no 100.0 99.9 0.952 0.953 0.001 13 2 no 0.092 0 0
1 13 GLY QA 48 no 90.0 99.9 0.563 0.563 0.000 10 0 no 0.048 0 0
1 14 GLU QG 15 no 100.0 98.1 1.446 1.474 0.027 17 2 no 0.207 0 0
1 15 LEU QD 9 no 95.0 0.0 0.000 0.031 0.031 18 0 no 0.382 0 0
1 16 LYS QB 93 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 16 LYS QG 96 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.228 0 0
1 17 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 VAL QG 68 no 100.0 100.0 1.387 1.388 0.001 8 0 no 0.104 0 0
1 20 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 21 VAL QG 67 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.127 0 0
1 22 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 22 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 23 PHE QB 13 no 100.0 99.4 4.356 4.384 0.028 17 1 no 0.264 0 0
1 24 ARG QB 17 no 100.0 99.7 1.323 1.328 0.004 15 3 no 0.228 0 0
1 24 ARG QG 130 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.174 0 0
1 25 ASP QB 7 no 100.0 99.5 1.815 1.824 0.009 20 8 no 0.190 0 0
1 26 LEU QB 51 no 100.0 99.8 0.646 0.647 0.001 10 2 no 0.120 0 0
1 26 LEU QD 11 no 100.0 0.0 0.000 0.055 0.055 18 8 no 0.607 0 1
1 28 LYS QB 97 no 100.0 100.0 1.022 1.022 0.000 6 3 no 0.014 0 0
1 28 LYS QD 149 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.137 0 0
1 28 LYS QG 124 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 30 GLU QG 44 no 100.0 99.4 1.251 1.258 0.007 12 2 no 0.160 0 0
1 31 PHE QD 84 no 45.0 17.3 0.856 4.935 4.079 7 0 yes 2.312 15 49
1 32 VAL QG 4 no 100.0 100.0 19.402 19.409 0.007 25 11 no 0.162 0 0
1 35 TYR QB 46 no 100.0 99.9 0.222 0.222 0.000 11 4 no 0.046 0 0
1 36 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 38 TYR QB 83 no 100.0 100.0 0.406 0.406 0.000 7 0 no 0.000 0 0
1 39 ASP QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QB 35 no 100.0 100.0 1.349 1.349 0.000 13 2 no 0.014 0 0
1 40 GLU QG 20 no 100.0 99.3 1.180 1.188 0.008 14 2 no 0.191 0 0
1 42 HIS QB 40 no 100.0 99.3 0.531 0.535 0.004 12 0 no 0.116 0 0
1 43 LYS QB 99 no 100.0 99.7 0.763 0.766 0.002 5 0 no 0.154 0 0
1 43 LYS QG 66 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.072 0 0
1 45 TRP QB 38 no 100.0 99.5 1.004 1.009 0.005 13 3 no 0.169 0 0
1 46 LYS QB 82 no 100.0 96.4 3.135 3.251 0.117 7 0 no 0.445 0 0
1 48 LYS QB 21 no 100.0 99.3 0.467 0.470 0.003 14 3 no 0.121 0 0
1 48 LYS QD 86 no 100.0 99.4 2.343 2.357 0.014 7 1 no 0.179 0 0
1 48 LYS QE 28 no 95.0 92.8 0.409 0.441 0.032 14 7 no 0.248 0 0
1 48 LYS QG 70 no 100.0 100.0 1.947 1.947 0.000 8 1 no 0.000 0 0
1 50 GLN QB 34 no 100.0 100.0 4.410 4.411 0.001 13 2 no 0.101 0 0
1 50 GLN QE 75 no 100.0 99.9 1.924 1.927 0.003 8 2 no 0.096 0 0
1 53 VAL QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 55 ASN QD 43 no 100.0 93.9 0.399 0.425 0.026 12 2 no 0.273 0 0
1 57 HIS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 59 ARG QD 121 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.197 0 0
1 60 TYR QB 74 no 100.0 99.9 0.246 0.247 0.000 8 2 no 0.062 0 0
1 61 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0
1 62 ILE QG 25 no 100.0 100.0 0.393 0.393 0.000 14 4 no 0.017 0 0
1 63 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 HIS QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 HIS QB 143 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.260 0 0
1 67 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 68 LEU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 57 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.151 0 0
1 69 LEU QB 24 no 100.0 99.6 1.320 1.325 0.005 14 4 no 0.169 0 0
1 69 LEU QD 56 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.179 0 0
1 70 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 71 PRO QB 92 no 100.0 98.5 0.518 0.526 0.008 6 0 no 0.215 0 0
1 71 PRO QD 81 no 100.0 99.9 2.334 2.337 0.003 7 0 no 0.205 0 0
1 71 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 SER QB 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 73 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.086 0 0
2 4 LYS QB 114 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.238 0 0
2 4 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
2 5 GLN QB 59 no 100.0 99.8 1.166 1.168 0.003 9 5 no 0.132 0 0
2 5 GLN QE 2 no 100.0 99.4 3.109 3.127 0.018 27 12 no 0.326 0 0
2 5 GLN QG 73 no 100.0 99.8 0.961 0.963 0.002 8 2 no 0.136 0 0
2 6 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 6 LEU QD 26 no 100.0 0.0 0.000 0.008 0.008 14 6 no 0.188 0 0
2 7 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
2 7 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
2 9 ILE QG 29 no 100.0 97.0 0.674 0.695 0.021 13 0 no 0.224 0 0
2 10 VAL QG 5 no 100.0 99.6 20.152 20.241 0.089 20 4 no 0.273 0 0
2 11 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0
2 12 GLY QA 33 no 100.0 100.0 0.954 0.954 0.000 13 2 no 0.036 0 0
2 13 GLY QA 47 no 90.0 99.8 0.499 0.500 0.001 10 0 no 0.081 0 0
2 14 GLU QG 14 no 100.0 98.0 1.248 1.273 0.026 17 2 no 0.207 0 0
2 15 LEU QD 8 no 0.0 0.0 0.000 0.058 0.058 18 0 no 0.574 0 1
2 16 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
2 16 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 17 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 18 VAL QG 64 no 100.0 99.9 1.455 1.455 0.001 8 0 no 0.065 0 0
2 20 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
2 21 VAL QG 63 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.128 0 0
2 22 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
2 22 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.095 0 0
2 23 PHE QB 12 no 100.0 99.4 4.578 4.605 0.027 17 1 no 0.258 0 0
2 24 ARG QB 16 no 100.0 99.8 1.085 1.087 0.003 15 2 no 0.146 0 0
2 24 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 ASP QB 50 no 100.0 0.0 0.000 0.006 0.006 10 2 no 0.227 0 0
2 26 LEU QB 49 no 100.0 99.9 0.699 0.700 0.001 10 2 no 0.085 0 0
2 26 LEU QD 10 no 100.0 0.0 0.000 0.061 0.061 18 8 no 0.685 0 2
2 28 LYS QB 87 no 100.0 100.0 0.974 0.974 0.000 7 2 no 0.000 0 0
2 28 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
2 30 GLU QG 42 no 100.0 99.6 1.229 1.233 0.005 12 2 no 0.132 0 0
2 31 PHE QD 80 no 55.0 44.1 2.633 5.971 3.338 7 0 yes 2.272 13 43
2 32 VAL QG 1 no 100.0 99.9 20.656 20.667 0.011 27 11 no 0.181 0 0
2 35 TYR QB 45 no 100.0 99.9 0.184 0.185 0.000 11 4 no 0.045 0 0
2 36 PRO QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 TYR QB 79 no 100.0 100.0 0.415 0.415 0.000 7 0 no 0.000 0 0
2 39 ASP QB 89 no 100.0 100.0 1.059 1.059 0.000 6 0 no 0.057 0 0
2 40 GLU QB 32 no 100.0 100.0 1.482 1.482 0.001 13 2 no 0.089 0 0
2 40 GLU QG 19 no 100.0 99.3 1.120 1.127 0.008 14 2 no 0.180 0 0
2 42 HIS QB 39 no 100.0 99.1 0.544 0.549 0.005 12 0 no 0.149 0 0
2 43 LYS QB 98 no 100.0 99.7 0.806 0.809 0.003 5 0 no 0.151 0 0
2 43 LYS QG 62 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.064 0 0
2 45 TRP QB 37 no 100.0 99.5 0.944 0.949 0.004 13 3 no 0.133 0 0
2 46 LYS QB 78 no 100.0 96.3 3.228 3.351 0.123 7 0 no 0.447 0 0
2 48 LYS QB 18 no 100.0 98.5 0.426 0.432 0.006 14 1 no 0.134 0 0
2 48 LYS QD 85 no 100.0 99.5 2.351 2.364 0.012 7 1 no 0.152 0 0
2 48 LYS QE 55 no 100.0 0.0 0.000 0.037 0.037 10 4 no 0.240 0 0
2 48 LYS QG 61 no 100.0 100.0 1.851 1.851 0.000 8 0 no 0.000 0 0
2 50 GLN QB 31 no 100.0 100.0 4.332 4.334 0.002 13 2 no 0.127 0 0
2 50 GLN QE 72 no 100.0 99.9 1.950 1.953 0.002 8 2 no 0.135 0 0
2 53 VAL QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
2 55 ASN QD 41 no 100.0 91.9 0.425 0.462 0.037 12 2 no 0.301 0 0
2 57 HIS QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
2 59 ARG QD 106 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0
2 60 TYR QB 71 no 100.0 99.8 0.208 0.209 0.000 8 2 no 0.077 0 0
2 61 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0
2 62 ILE QG 23 no 100.0 100.0 0.450 0.450 0.000 14 4 no 0.035 0 0
2 63 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 64 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 66 HIS QB 135 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.248 0 0
2 67 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 68 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 68 LEU QD 53 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.143 0 0
2 69 LEU QB 22 no 100.0 99.8 1.416 1.418 0.002 14 4 no 0.094 0 0
2 69 LEU QD 52 no 0.0 0.0 0.000 0.012 0.012 10 4 no 0.182 0 0
2 70 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 PRO QB 88 no 100.0 97.8 0.510 0.521 0.011 6 0 no 0.199 0 0
2 71 PRO QD 77 no 100.0 100.0 2.341 2.342 0.000 7 0 no 0.082 0 0
2 71 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
2 72 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
2 73 GLU QB 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.098 0 0
stop_
save_
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