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 |
|
|
654202 |
6zle   |
34526 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6zle
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_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 0.308
_Stereo_assign_list.Total_e_high_states 153.727
_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 PRO QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QB 10 no 100.0 100.0 1.382 1.382 0.000 17 4 no 0.027 0 0
1 6 ASN QD 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 7 LEU QB 32 no 100.0 100.0 1.567 1.567 0.000 12 6 no 0.013 0 0
1 7 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.016 0 0
1 8 LYS QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 HIS QB 18 no 100.0 100.0 3.281 3.282 0.000 15 0 no 0.041 0 0
1 13 LEU QD 31 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.182 0 0
1 14 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 GLN QB 37 no 100.0 100.0 4.368 4.368 0.000 11 4 no 0.027 0 0
1 15 GLN QE 13 no 100.0 100.0 1.654 1.654 0.000 17 10 no 0.026 0 0
1 15 GLN QG 16 no 100.0 100.0 1.464 1.465 0.001 16 7 no 0.042 0 0
1 16 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 19 LYS QG 98 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.202 0 0
1 21 CYS QB 57 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.108 0 0
1 22 GLU QB 106 no 100.0 100.0 1.172 1.172 0.000 3 0 no 0.000 0 0
1 23 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 MET QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 24 MET QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 25 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 TYR QB 19 no 100.0 100.0 1.001 1.001 0.000 15 1 no 0.020 0 0
1 27 CYS QB 77 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.065 0 0
1 28 LYS QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLN QE 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 32 ARG QG 94 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.107 0 0
1 34 LEU QD 8 no 0.0 0.0 0.000 0.009 0.009 20 4 no 0.142 0 0
1 35 GLY QA 20 no 100.0 99.9 0.613 0.613 0.001 15 4 no 0.061 0 0
1 36 HIS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 3 no 100.0 100.0 18.980 18.987 0.008 27 7 no 0.127 0 0
1 39 LEU QB 38 no 100.0 100.0 1.976 1.976 0.001 11 5 no 0.077 0 0
1 39 LEU QD 1 no 100.0 100.0 28.683 28.692 0.008 53 19 no 0.126 0 0
1 41 LEU QB 49 no 100.0 100.0 2.395 2.395 0.000 9 0 no 0.000 0 0
1 41 LEU QD 25 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.057 0 0
1 42 ILE QG 56 no 100.0 100.0 1.449 1.449 0.000 8 0 no 0.014 0 0
1 43 LYS QB 50 no 100.0 100.0 2.701 2.701 0.000 9 3 no 0.000 0 0
1 43 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
1 44 PRO QD 12 no 100.0 100.0 2.479 2.479 0.000 17 8 no 0.000 0 0
1 44 PRO QG 55 no 100.0 100.0 1.492 1.492 0.000 8 0 no 0.058 0 0
1 45 LEU QB 27 no 100.0 99.5 1.130 1.135 0.006 14 5 no 0.142 0 0
1 45 LEU QD 9 no 100.0 0.0 0.000 0.011 0.011 18 6 no 0.163 0 0
1 46 GLU QB 153 no 100.0 100.0 1.037 1.037 0.000 1 0 no 0.000 0 0
1 46 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 47 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QB 44 no 100.0 100.0 0.513 0.513 0.000 10 5 no 0.021 0 0
1 49 GLN QE 4 no 100.0 100.0 2.534 2.534 0.000 25 2 no 0.073 0 0
1 51 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 53 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QG 62 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.329 0 0
1 54 ARG QB 91 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.156 0 0
1 57 PRO QB 154 no 100.0 100.0 0.755 0.755 0.000 1 1 no 0.000 0 0
1 57 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 PRO QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 59 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 61 LEU QB 41 no 100.0 100.0 2.428 2.428 0.000 10 1 no 0.021 0 0
1 61 LEU QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 MET QB 36 no 100.0 100.0 1.687 1.688 0.000 11 1 no 0.029 0 0
1 65 MET QG 6 no 100.0 100.0 5.848 5.848 0.000 24 2 no 0.037 0 0
1 66 ASN QB 35 no 100.0 100.0 3.241 3.241 0.000 11 1 no 0.016 0 0
1 66 ASN QD 28 no 100.0 100.0 2.743 2.743 0.000 13 0 no 0.017 0 0
1 68 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 69 LYS QB 34 no 100.0 100.0 3.229 3.229 0.000 11 1 no 0.012 0 0
1 69 LYS QG 24 no 100.0 100.0 2.494 2.494 0.000 14 0 no 0.030 0 0
1 72 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QD 5 no 100.0 0.0 0.000 0.003 0.003 24 0 no 0.086 0 0
1 73 GLU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 74 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 76 ASN QB 23 no 100.0 100.0 3.592 3.593 0.001 14 0 no 0.081 0 0
1 76 ASN QD 48 no 100.0 100.0 2.625 2.626 0.001 9 0 no 0.095 0 0
1 77 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ILE QG 29 no 100.0 99.7 3.727 3.740 0.013 12 0 no 0.169 0 0
1 81 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.022 0 0
1 81 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 81 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ASN QB 133 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.166 0 0
1 87 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ILE QG 33 no 100.0 100.0 0.849 0.849 0.000 11 1 no 0.051 0 0
1 91 PHE QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 73 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
1 92 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 96 GLN QE 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QD 15 no 95.0 0.0 0.000 0.003 0.003 16 4 no 0.117 0 0
1 101 PHE QB 11 no 100.0 99.9 0.832 0.833 0.001 17 6 no 0.081 0 0
1 102 LYS QB 53 no 100.0 100.0 2.220 2.221 0.000 8 0 no 0.049 0 0
1 102 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 102 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 102 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 VAL QG 2 no 100.0 99.9 10.355 10.363 0.008 40 8 no 0.122 0 0
1 105 ASN QD 78 no 100.0 99.9 1.039 1.040 0.001 5 1 no 0.067 0 0
1 106 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 107 LYS QB 66 no 100.0 99.4 0.462 0.465 0.003 7 0 no 0.106 0 0
1 107 LYS QG 40 no 100.0 99.9 1.307 1.308 0.001 10 1 no 0.069 0 0
1 108 LEU QB 47 no 100.0 99.9 2.566 2.569 0.003 9 0 no 0.134 0 0
1 108 LEU QD 39 no 100.0 0.0 0.000 0.008 0.008 10 0 no 0.155 0 0
1 109 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 110 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.040 0 0
1 112 TRP QB 69 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.119 0 0
1 113 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 115 LEU QB 26 no 100.0 100.0 0.776 0.776 0.000 14 4 no 0.054 0 0
1 115 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.023 0 0
1 116 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QD 60 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.155 0 0
1 119 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LEU QD 43 no 0.0 0.0 0.000 0.004 0.004 10 4 no 0.131 0 0
1 120 GLN QE 21 no 100.0 99.5 1.378 1.385 0.007 14 0 no 0.176 0 0
1 121 VAL QG 84 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.277 0 0
1 122 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLN QE 83 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.178 0 0
1 125 MET QB 59 no 100.0 99.9 1.664 1.667 0.002 8 2 no 0.147 0 0
1 126 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 126 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 PRO QB 118 no 100.0 100.0 1.261 1.261 0.000 2 0 no 0.061 0 0
1 129 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ILE QG 14 no 100.0 99.9 3.176 3.178 0.002 16 0 no 0.111 0 0
1 131 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.054 0 0
1 132 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.054 0 0
1 135 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 138 GLN QE 65 no 100.0 94.8 2.442 2.575 0.133 7 0 no 0.418 0 0
1 139 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 140 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 141 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 141 GLN QG 17 no 100.0 100.0 1.802 1.802 0.000 15 0 no 0.025 0 0
1 142 GLN QE 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 ASP QB 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 145 ASP QB 64 no 100.0 100.0 0.926 0.926 0.000 7 0 no 0.030 0 0
1 146 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 151 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 152 GLN QE 46 no 100.0 100.0 1.993 1.993 0.000 9 0 no 0.000 0 0
1 152 GLN QG 63 no 100.0 100.0 4.131 4.132 0.001 7 0 no 0.121 0 0
1 153 MET QG 30 no 0.0 0.0 0.000 0.003 0.003 12 4 no 0.176 0 0
1 154 LEU QD 42 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.176 0 0
1 155 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 155 ARG QG 108 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 156 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
stop_
save_
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