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 |
|
|
516244 |
1lud   |
5396 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1lud
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 1.040
_Stereo_assign_list.Total_e_high_states 190.766
_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 PHE QB 7 no 100.0 100.0 1.149 1.149 0.000 17 2 no 0.007 0 0
1 4 LEU QB 66 no 100.0 100.0 2.365 2.365 0.000 6 0 no 0.004 0 0
1 4 LEU QD 15 no 100.0 100.0 5.030 5.030 0.000 14 1 no 0.003 0 0
1 5 TRP QB 46 no 100.0 100.0 0.366 0.366 0.000 8 0 no 0.000 0 0
1 7 GLN QB 32 no 100.0 100.0 1.798 1.798 0.000 10 0 no 0.000 0 0
1 7 GLN QG 85 no 95.8 100.0 0.294 0.294 0.000 4 0 no 0.003 0 0
1 8 ASP QB 65 no 100.0 100.0 0.022 0.022 0.000 6 0 no 0.000 0 0
1 9 ARG QB 89 no 100.0 100.0 0.016 0.016 0.000 4 1 no 0.000 0 0
1 9 ARG QD 128 no 16.7 99.7 0.006 0.006 0.000 1 0 no 0.017 0 0
1 9 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 ASP QB 84 no 41.7 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 12 LEU QB 74 no 25.0 100.0 0.031 0.031 0.000 5 0 no 0.000 0 0
1 12 LEU QD 10 no 100.0 100.0 7.329 7.329 0.000 15 0 no 0.015 0 0
1 15 LYS QB 73 no 62.5 100.0 0.099 0.099 0.000 5 0 no 0.005 0 0
1 16 ASP QB 72 no 12.5 100.0 0.011 0.011 0.000 5 0 no 0.003 0 0
1 17 GLY QA 126 no 100.0 100.0 0.448 0.448 0.000 1 0 no 0.000 0 0
1 18 HIS QB 125 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.000 0 0
1 19 LEU QB 20 no 100.0 100.0 3.301 3.301 0.000 12 1 no 0.005 0 0
1 19 LEU QD 34 no 100.0 100.0 0.115 0.115 0.000 10 1 no 0.008 0 0
1 20 PRO QB 93 no 100.0 100.0 0.483 0.483 0.000 3 0 no 0.000 0 0
1 20 PRO QD 83 no 12.5 29.8 0.002 0.008 0.006 4 0 no 0.244 0 0
1 20 PRO QG 124 no 95.8 100.0 0.569 0.569 0.000 1 0 no 0.016 0 0
1 21 TRP QB 21 no 100.0 100.0 1.005 1.005 0.000 12 2 no 0.000 0 0
1 22 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 64 no 4.2 77.7 0.000 0.000 0.000 6 0 no 0.008 0 0
1 23 LEU QD 9 no 100.0 100.0 6.116 6.116 0.000 16 4 no 0.017 0 0
1 24 PRO QD 123 no 37.5 100.0 0.856 0.856 0.000 1 0 no 0.000 0 0
1 25 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ASP QB 25 no 95.8 100.0 0.419 0.419 0.000 11 2 no 0.000 0 0
1 27 LEU QB 82 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.000 0 0
1 27 LEU QD 63 no 100.0 100.0 2.348 2.348 0.000 6 0 no 0.001 0 0
1 28 HIS QB 71 no 100.0 100.0 1.001 1.001 0.000 5 0 no 0.000 0 0
1 29 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 29 TYR QD 144 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 TYR QE 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 PHE QB 48 no 100.0 100.0 1.748 1.748 0.000 8 2 no 0.000 0 0
1 30 PHE QD 121 no 100.0 100.0 0.262 0.262 0.000 1 0 no 0.000 0 0
1 31 ARG QB 59 no 100.0 100.0 0.381 0.381 0.000 7 1 no 0.002 0 0
1 33 GLN QB 88 no 100.0 100.0 0.422 0.422 0.000 4 1 no 0.020 0 0
1 33 GLN QG 142 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 35 VAL QG 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 GLY QA 119 no 100.0 100.0 0.208 0.208 0.000 1 0 no 0.000 0 0
1 37 LYS QB 58 no 100.0 100.0 1.119 1.119 0.000 7 0 no 0.000 0 0
1 39 MET QB 81 no 70.8 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 43 ARG QB 141 no 75.0 100.0 0.628 0.628 0.000 1 1 no 0.002 0 0
1 43 ARG QD 118 no 45.8 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 44 ARG QG 140 no 4.2 100.0 0.007 0.007 0.000 1 1 no 0.002 0 0
1 46 TYR QB 38 no 100.0 100.0 0.165 0.165 0.000 10 5 no 0.000 0 0
1 47 GLU QB 80 no 83.3 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 49 PHE QB 139 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 50 PRO QB 138 no 100.0 100.0 0.036 0.036 0.000 1 1 no 0.000 0 0
1 50 PRO QD 94 no 100.0 100.0 0.187 0.187 0.000 3 1 no 0.000 0 0
1 52 ARG QB 105 no 58.3 100.0 0.081 0.081 0.000 2 0 no 0.000 0 0
1 52 ARG QD 137 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 ARG QG 104 no 20.8 100.0 0.042 0.042 0.000 2 0 no 0.000 0 0
1 53 PRO QG 136 no 37.5 100.0 0.076 0.076 0.000 1 1 no 0.005 0 0
1 54 LEU QB 60 no 100.0 100.0 0.016 0.016 0.000 7 2 no 0.000 0 0
1 54 LEU QD 13 no 100.0 100.0 4.031 4.031 0.000 15 2 no 0.015 0 0
1 55 PRO QD 103 no 79.2 100.0 0.031 0.031 0.000 2 0 no 0.000 0 0
1 56 GLU QB 102 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 57 ARG QB 23 no 100.0 100.0 1.687 1.687 0.000 12 4 no 0.010 0 0
1 57 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 ARG QG 101 no 4.2 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASN QB 36 no 100.0 100.0 0.318 0.318 0.000 10 2 no 0.000 0 0
1 60 VAL QG 40 no 100.0 97.5 3.701 3.795 0.094 9 1 no 0.597 0 3
1 61 VAL QG 3 no 100.0 100.0 13.261 13.263 0.002 32 10 no 0.108 0 0
1 62 LEU QD 5 no 100.0 100.0 0.371 0.371 0.000 23 2 no 0.012 0 0
1 67 ASP QB 100 no 100.0 100.0 0.698 0.698 0.000 2 0 no 0.000 0 0
1 68 TYR QB 57 no 100.0 100.0 0.722 0.722 0.000 7 0 no 0.007 0 0
1 68 TYR QD 117 no 37.5 100.0 0.022 0.022 0.000 1 0 no 0.000 0 0
1 69 GLN QB 87 no 91.7 100.0 0.453 0.453 0.000 4 1 no 0.000 0 0
1 71 GLN QG 134 no 66.7 100.0 0.138 0.138 0.000 1 1 no 0.000 0 0
1 72 GLY QA 133 no 87.5 100.0 0.905 0.905 0.000 1 1 no 0.005 0 0
1 74 VAL QG 45 no 100.0 100.0 0.629 0.629 0.000 8 0 no 0.009 0 0
1 75 VAL QG 12 no 100.0 100.0 4.780 4.780 0.000 15 2 no 0.000 0 0
1 76 VAL QG 31 no 100.0 100.0 1.114 1.114 0.000 10 0 no 0.007 0 0
1 77 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 79 VAL QG 19 no 100.0 100.0 4.494 4.494 0.000 12 0 no 0.009 0 0
1 82 VAL QG 11 no 100.0 100.0 6.278 6.278 0.000 15 2 no 0.039 0 0
1 83 PHE QB 62 no 100.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
1 85 TYR QB 56 no 100.0 100.0 0.207 0.207 0.000 7 0 no 0.000 0 0
1 87 LYS QB 116 no 50.0 100.0 0.027 0.027 0.000 1 0 no 0.010 0 0
1 89 HIS QB 55 no 100.0 100.0 0.828 0.828 0.000 7 0 no 0.009 0 0
1 90 PRO QB 132 no 91.7 92.7 0.077 0.083 0.006 1 1 no 0.164 0 0
1 90 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QG 131 no 91.7 90.4 0.057 0.063 0.006 1 1 no 0.164 0 0
1 92 GLN QB 67 no 100.0 100.0 0.039 0.039 0.000 6 1 no 0.008 0 0
1 92 GLN QG 130 no 16.7 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 93 GLU QB 79 no 100.0 100.0 0.131 0.131 0.000 4 0 no 0.000 0 0
1 93 GLU QG 115 no 41.7 100.0 0.013 0.013 0.000 1 0 no 0.000 0 0
1 94 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 95 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.057 0 0
1 103 PHE QB 44 no 100.0 100.0 0.528 0.528 0.000 8 0 no 0.010 0 0
1 103 PHE QD 112 yes 100.0 100.0 1.254 1.254 0.000 1 0 no 0.000 0 0
1 106 PHE QB 43 no 100.0 100.0 0.407 0.407 0.000 8 0 no 0.000 0 0
1 107 LYS QB 61 no 100.0 100.0 0.140 0.140 0.000 6 0 no 0.000 0 0
1 107 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASP QB 30 no 100.0 100.0 0.526 0.526 0.000 10 0 no 0.009 0 0
1 110 VAL QG 18 no 100.0 100.0 13.768 13.768 0.000 13 0 no 0.000 0 0
1 111 ASP QB 78 no 50.0 100.0 0.012 0.012 0.000 4 0 no 0.001 0 0
1 113 LEU QB 37 no 100.0 100.0 0.959 0.959 0.000 10 3 no 0.000 0 0
1 113 LEU QD 2 no 100.0 99.6 25.157 25.251 0.094 36 12 no 0.597 0 3
1 114 LEU QB 29 no 95.8 97.3 0.120 0.123 0.003 10 0 no 0.279 0 0
1 114 LEU QD 42 no 100.0 100.0 8.595 8.595 0.000 8 0 no 0.003 0 0
1 115 VAL QG 4 no 100.0 99.0 11.660 11.775 0.116 28 5 no 0.515 0 1
1 117 ARG QB 54 no 100.0 100.0 0.022 0.022 0.000 7 0 no 0.006 0 0
1 118 LEU QB 17 no 100.0 100.0 0.021 0.021 0.000 14 5 no 0.000 0 0
1 118 LEU QD 1 no 100.0 100.0 21.309 21.309 0.000 46 12 no 0.022 0 0
1 120 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 PHE QB 53 no 95.8 100.0 0.005 0.005 0.000 7 0 no 0.000 0 0
1 124 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LYS QB 77 no 100.0 100.0 0.083 0.083 0.000 4 0 no 0.000 0 0
1 127 LYS QG 109 no 100.0 100.0 0.520 0.520 0.000 1 0 no 0.000 0 0
1 128 MET QB 39 no 100.0 100.0 0.541 0.541 0.000 9 0 no 0.000 0 0
1 128 MET QG 69 no 100.0 100.0 0.881 0.881 0.000 5 0 no 0.000 0 0
1 131 LEU QB 24 no 100.0 100.0 0.327 0.327 0.000 11 0 no 0.000 0 0
1 131 LEU QD 6 no 100.0 96.8 3.533 3.649 0.116 18 6 no 0.515 0 1
1 132 ASN QB 52 no 54.2 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 133 TRP QB 51 no 100.0 100.0 0.016 0.016 0.000 7 0 no 0.000 0 0
1 134 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 135 ASP QB 47 no 58.3 100.0 0.106 0.106 0.000 8 1 no 0.000 0 0
1 136 PHE QB 35 no 100.0 100.0 0.055 0.055 0.000 10 2 no 0.000 0 0
1 138 LYS QB 22 no 95.8 100.0 0.043 0.043 0.000 12 4 no 0.007 0 0
1 138 LYS QD 90 no 100.0 100.0 0.147 0.147 0.000 4 2 no 0.004 0 0
1 138 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 138 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 141 SER QB 50 no 70.8 99.8 0.053 0.053 0.000 7 0 no 0.043 0 0
1 142 ARG QB 95 no 95.8 100.0 0.156 0.156 0.000 2 0 no 0.000 0 0
1 142 ARG QG 108 no 83.3 100.0 0.223 0.223 0.000 1 0 no 0.006 0 0
1 146 ASP QB 28 no 100.0 100.0 1.153 1.153 0.000 10 0 no 0.012 0 0
1 148 ASN QB 49 no 95.8 100.0 0.176 0.176 0.000 7 0 no 0.000 0 0
1 151 LEU QB 91 no 100.0 100.0 0.015 0.015 0.000 3 0 no 0.000 0 0
1 151 LEU QD 16 no 100.0 100.0 8.267 8.267 0.000 14 3 no 0.022 0 0
1 153 HIS QB 14 no 45.8 15.9 0.051 0.324 0.273 15 6 yes 1.224 1 10
1 155 TYR QB 27 no 100.0 100.0 0.313 0.313 0.000 10 0 no 0.002 0 0
1 156 GLU QB 26 no 100.0 100.0 0.584 0.584 0.000 10 0 no 0.010 0 0
1 156 GLU QG 129 no 100.0 81.0 1.381 1.706 0.324 1 1 no 0.321 0 0
1 158 TRP QB 8 no 100.0 100.0 0.195 0.195 0.000 16 3 no 0.000 0 0
1 159 GLN QB 41 no 12.5 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 160 LYS QB 68 no 100.0 100.0 0.411 0.411 0.000 5 0 no 0.000 0 0
1 161 LYS QB 76 no 100.0 100.0 0.388 0.388 0.000 4 0 no 0.000 0 0
stop_
save_
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