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 |
|
|
553563 |
2lxl   |
18681 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_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 0.974
_Stereo_assign_list.Total_e_high_states 209.013
_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 LEU QB 15 no 100.0 89.7 0.266 0.297 0.031 23 11 no 0.276 0 0
1 4 LEU QD 4 no 100.0 99.9 10.393 10.405 0.011 39 13 no 0.173 0 0
1 6 PRO QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 7 LEU QB 56 no 100.0 100.0 1.688 1.688 0.000 12 6 no 0.000 0 0
1 7 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 18 14 no 0.053 0 0
1 8 PRO QD 22 no 100.0 98.7 0.367 0.372 0.005 19 6 no 0.132 0 0
1 9 PRO QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 LEU QD 2 no 100.0 99.7 8.485 8.508 0.022 46 23 no 0.213 0 0
1 11 PRO QD 49 no 100.0 99.8 0.536 0.537 0.001 13 3 no 0.099 0 0
1 13 GLN QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QE 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QG 121 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 14 PHE QB 87 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.110 0 0
1 15 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ILE QG 25 no 100.0 99.8 0.719 0.721 0.002 18 6 no 0.131 0 0
1 18 GLN QB 104 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.213 0 0
1 18 GLN QE 106 no 100.0 99.8 0.130 0.130 0.000 5 4 no 0.048 0 0
1 18 GLN QG 46 no 100.0 95.2 1.692 1.778 0.086 14 7 no 0.316 0 0
1 19 HIS QB 85 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.107 0 0
1 20 HIS QB 76 no 100.0 100.0 0.819 0.819 0.000 9 0 no 0.000 0 0
1 21 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 LEU QD 11 no 100.0 99.9 12.055 12.067 0.012 27 10 no 0.213 0 0
1 25 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLN QG 54 no 90.0 99.8 0.063 0.063 0.000 12 0 no 0.036 0 0
1 26 GLU QB 100 no 30.0 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
1 26 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 27 HIS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASP QB 37 no 80.0 100.0 0.135 0.135 0.000 15 3 no 0.016 0 0
1 32 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 PRO QG 102 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.130 0 0
1 33 VAL QG 8 no 100.0 100.0 11.405 11.407 0.001 32 5 no 0.083 0 0
1 34 VAL QG 6 no 100.0 99.9 20.322 20.337 0.015 35 11 no 0.181 0 0
1 37 TYR QB 34 no 100.0 100.0 0.495 0.495 0.000 16 5 no 0.027 0 0
1 38 CYS QB 32 no 100.0 99.9 0.496 0.497 0.000 16 3 no 0.037 0 0
1 40 LEU QB 84 no 100.0 100.0 0.211 0.211 0.000 8 4 no 0.000 0 0
1 40 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 41 TYR QB 29 no 100.0 100.0 1.325 1.326 0.000 17 9 no 0.066 0 0
1 43 MET QG 33 no 100.0 99.0 1.068 1.080 0.011 16 4 no 0.211 0 0
1 44 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLN QE 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 GLN QG 96 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 46 GLY QA 41 no 100.0 94.8 0.391 0.413 0.022 14 0 no 0.314 0 0
1 47 MET QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 MET QG 64 no 100.0 0.0 0.000 0.036 0.036 10 0 no 0.490 0 0
1 49 ILE QG 75 no 60.0 97.5 0.026 0.026 0.001 9 0 no 0.073 0 0
1 50 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 CYS QB 63 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.036 0 0
1 60 LEU QB 69 no 100.0 100.0 1.091 1.091 0.000 10 2 no 0.050 0 0
1 60 LEU QD 68 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.115 0 0
1 63 LEU QB 36 no 100.0 99.8 1.851 1.854 0.003 15 3 no 0.121 0 0
1 63 LEU QD 13 no 100.0 99.8 11.862 11.885 0.023 26 9 no 0.213 0 0
1 64 MET QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 MET QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QB 26 no 100.0 93.3 0.554 0.593 0.040 18 7 no 0.393 0 0
1 66 GLN QE 47 no 100.0 0.0 0.000 0.007 0.007 14 8 no 0.186 0 0
1 66 GLN QG 35 no 100.0 0.0 0.000 0.022 0.022 16 8 no 0.276 0 0
1 67 LEU QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QB 105 no 60.0 98.7 0.130 0.131 0.002 5 0 no 0.101 0 0
1 68 GLU QG 81 no 80.0 0.0 0.000 0.046 0.046 8 0 no 0.438 0 0
1 70 LEU QB 17 no 100.0 97.0 0.977 1.008 0.031 21 5 no 0.234 0 0
1 70 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 71 LYS QB 95 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.085 0 0
1 73 GLN QE 91 no 90.0 99.0 0.174 0.176 0.002 7 2 no 0.106 0 0
1 73 GLN QG 43 no 100.0 97.1 0.310 0.320 0.009 14 2 no 0.174 0 0
1 74 LEU QB 24 no 80.0 99.2 0.241 0.243 0.002 19 8 no 0.119 0 0
1 74 LEU QD 5 no 100.0 100.0 19.742 19.748 0.007 38 13 no 0.139 0 0
1 75 GLY QA 40 no 100.0 99.0 0.791 0.799 0.008 14 0 no 0.199 0 0
1 77 ASN QD 73 no 90.0 98.6 0.563 0.571 0.008 10 5 no 0.135 0 0
1 80 ILE QG 23 no 100.0 100.0 0.637 0.637 0.000 19 8 no 0.000 0 0
1 82 GLN QB 20 no 100.0 99.4 0.598 0.602 0.004 20 4 no 0.188 0 0
1 82 GLN QE 45 no 100.0 100.0 1.528 1.528 0.000 14 5 no 0.030 0 0
1 82 GLN QG 21 no 100.0 99.5 1.652 1.660 0.008 19 3 no 0.153 0 0
1 83 GLU QB 39 no 100.0 99.9 0.675 0.676 0.001 14 0 no 0.079 0 0
1 84 ILE QG 80 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.066 0 0
1 85 VAL QG 14 no 100.0 100.0 19.745 19.748 0.003 25 6 no 0.102 0 0
1 86 GLY QA 77 no 30.0 100.0 0.003 0.003 0.000 9 2 no 0.000 0 0
1 89 HIS QB 48 no 100.0 100.0 1.555 1.555 0.000 13 3 no 0.040 0 0
1 90 LEU QB 44 no 100.0 100.0 0.151 0.151 0.000 14 5 no 0.000 0 0
1 90 LEU QD 1 no 100.0 99.8 23.644 23.697 0.053 49 20 no 0.303 0 0
1 91 GLU QB 31 no 100.0 100.0 1.911 1.911 0.000 16 3 no 0.053 0 0
1 91 GLU QG 53 no 100.0 0.0 0.000 0.015 0.015 12 0 no 0.218 0 0
1 92 ASN QB 30 no 100.0 100.0 0.768 0.768 0.000 16 2 no 0.000 0 0
1 92 ASN QD 94 no 100.0 99.8 0.272 0.272 0.001 6 0 no 0.048 0 0
1 93 TYR QB 38 no 100.0 100.0 0.480 0.480 0.000 15 5 no 0.000 0 0
1 95 LEU QD 16 no 100.0 100.0 0.250 0.250 0.000 22 4 no 0.000 0 0
1 96 LYS QB 82 no 90.0 100.0 0.554 0.554 0.000 8 1 no 0.000 0 0
1 96 LYS QG 79 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.124 0 0
1 98 PHE QB 28 no 100.0 99.8 1.048 1.050 0.002 17 4 no 0.129 0 0
1 99 LEU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 100 TYR QB 90 no 100.0 100.0 0.043 0.043 0.000 7 0 no 0.000 0 0
1 102 ASP QB 66 no 90.0 100.0 0.272 0.272 0.000 10 1 no 0.000 0 0
1 103 ASN QB 55 no 100.0 100.0 0.056 0.056 0.000 12 3 no 0.000 0 0
1 103 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 105 ASP QB 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 108 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASN QD 128 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.116 0 0
1 116 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 123 LEU QB 50 no 100.0 100.0 0.147 0.147 0.000 13 4 no 0.000 0 0
1 123 LEU QD 10 no 100.0 0.0 0.000 0.002 0.002 28 8 no 0.107 0 0
1 124 LEU QB 51 no 90.0 89.0 0.434 0.488 0.054 13 6 no 0.303 0 0
1 124 LEU QD 3 no 100.0 99.5 11.521 11.576 0.055 41 13 no 0.302 0 0
1 126 ASP QB 42 no 60.0 98.6 0.103 0.104 0.001 14 1 no 0.087 0 0
1 127 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.000 0 0
1 130 VAL QG 7 no 100.0 99.7 7.629 7.649 0.020 33 6 no 0.225 0 0
1 131 PHE QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 134 LEU QD 9 no 100.0 99.2 14.580 14.693 0.113 29 5 no 0.447 0 0
1 136 ASP QB 83 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.175 0 0
1 137 GLU QB 59 no 100.0 99.4 1.232 1.239 0.007 11 2 no 0.175 0 0
1 138 ASN QB 18 no 100.0 99.5 0.828 0.832 0.004 20 3 no 0.155 0 0
1 139 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.053 0 0
1 140 LYS QG 57 no 60.0 81.0 0.176 0.217 0.041 11 0 no 0.451 0 0
1 141 HIS QB 89 no 90.0 100.0 0.236 0.236 0.000 7 0 no 0.020 0 0
1 144 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 TRP QB 88 no 100.0 100.0 0.191 0.191 0.000 7 0 no 0.000 0 0
1 148 LYS QB 52 no 100.0 97.5 2.207 2.263 0.056 12 0 no 0.578 0 1
1 151 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.032 0 0
1 154 ASN QB 58 no 100.0 100.0 0.917 0.917 0.000 11 1 no 0.001 0 0
1 154 ASN QD 65 no 100.0 99.9 0.355 0.356 0.000 10 1 no 0.054 0 0
1 156 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 156 LEU QD 19 no 100.0 0.0 0.000 0.016 0.016 20 4 no 0.226 0 0
1 158 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 160 GLU QB 60 no 100.0 99.6 0.253 0.254 0.001 10 0 no 0.098 0 0
1 162 PRO QD 70 no 100.0 0.0 0.000 0.011 0.011 10 4 no 0.226 0 0
1 163 GLN QB 107 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.160 0 0
1 163 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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