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 |
|
|
405293 |
1x5e   |
11113 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 147
_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 0.029
_Stereo_assign_list.Total_e_high_states 405.090
_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 8 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0
1 8 ASN QD 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 5 no 100.0 100.0 45.899 45.899 0.000 45 13 no 0.014 0 0
1 10 ARG QB 18 no 100.0 100.0 1.608 1.608 0.000 20 2 no 0.005 0 0
1 11 VAL QG 21 no 100.0 100.0 11.019 11.019 0.000 20 9 no 0.014 0 0
1 12 ILE QG 28 no 100.0 100.0 1.952 1.952 0.000 16 5 no 0.026 0 0
1 14 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 15 GLU QB 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 16 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASN QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 18 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.093 0 0
1 18 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QB 33 no 100.0 100.0 1.964 1.964 0.000 14 2 no 0.011 0 0
1 19 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 20 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 LEU QD 1 no 100.0 100.0 36.441 36.441 0.000 53 18 no 0.027 0 0
1 21 LEU QD 10 no 100.0 100.0 19.981 19.981 0.000 27 4 no 0.016 0 0
1 22 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 23 GLY QA 72 no 100.0 100.0 1.590 1.590 0.000 8 0 no 0.000 0 0
1 24 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.009 0 0
1 25 TRP QB 17 no 100.0 100.0 3.053 3.053 0.000 21 11 no 0.017 0 0
1 26 MET QB 11 no 100.0 100.0 3.882 3.882 0.000 26 5 no 0.012 0 0
1 26 MET QG 16 no 100.0 100.0 0.688 0.688 0.000 21 4 no 0.014 0 0
1 27 ILE QG 20 no 100.0 100.0 1.953 1.953 0.000 20 7 no 0.031 0 0
1 28 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.062 0 0
1 28 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 PHE QB 24 no 100.0 100.0 1.861 1.861 0.000 17 4 no 0.029 0 0
1 30 TYR QB 86 no 100.0 100.0 1.279 1.279 0.000 7 1 no 0.016 0 0
1 32 PRO QB 113 no 100.0 100.0 2.956 2.956 0.000 4 0 no 0.000 0 0
1 32 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 TRP QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 CYS QB 112 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 35 PRO QB 143 no 100.0 100.0 0.770 0.770 0.000 2 0 no 0.000 0 0
1 35 PRO QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 CYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 38 GLN QE 67 no 100.0 100.0 1.142 1.142 0.000 9 2 no 0.040 0 0
1 38 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.058 0 0
1 39 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.088 0 0
1 39 ASN QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 32 no 100.0 100.0 2.317 2.318 0.000 15 7 no 0.030 0 0
1 40 LEU QD 3 no 100.0 100.0 32.251 32.251 0.000 50 20 no 0.025 0 0
1 41 GLN QE 49 no 100.0 100.0 5.607 5.608 0.000 12 7 no 0.030 0 0
1 41 GLN QG 60 no 100.0 100.0 2.956 2.957 0.000 10 4 no 0.042 0 0
1 42 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QD 30 no 100.0 100.0 2.271 2.271 0.000 16 6 no 0.000 0 0
1 42 PRO QG 125 no 100.0 100.0 1.843 1.843 0.000 3 0 no 0.032 0 0
1 43 GLU QB 47 no 100.0 100.0 3.696 3.696 0.000 12 3 no 0.002 0 0
1 43 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 44 TRP QB 15 no 100.0 100.0 5.224 5.224 0.000 23 8 no 0.010 0 0
1 45 GLU QG 44 no 100.0 100.0 2.320 2.320 0.000 13 4 no 0.010 0 0
1 46 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.039 0 0
1 47 PHE QB 23 no 100.0 100.0 4.858 4.858 0.000 17 2 no 0.024 0 0
1 49 GLU QB 73 no 100.0 100.0 2.373 2.373 0.000 8 1 no 0.001 0 0
1 49 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 50 TRP QB 26 no 100.0 100.0 5.941 5.941 0.000 17 6 no 0.053 0 0
1 51 GLY QA 25 no 100.0 100.0 2.344 2.344 0.000 17 5 no 0.009 0 0
1 52 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 57 no 0.0 0.0 0.000 0.002 0.002 10 2 no 0.067 0 0
1 54 LEU QD 7 no 100.0 100.0 19.214 19.218 0.004 39 10 no 0.069 0 0
1 56 VAL QG 2 no 100.0 100.0 23.209 23.210 0.001 51 16 no 0.044 0 0
1 57 ASN QB 31 no 100.0 100.0 1.805 1.805 0.000 15 2 no 0.011 0 0
1 57 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 58 ILE QG 22 no 100.0 100.0 0.932 0.932 0.000 18 5 no 0.017 0 0
1 60 LYS QB 45 no 100.0 100.0 1.876 1.876 0.000 13 5 no 0.006 0 0
1 60 LYS QD 83 no 100.0 100.0 2.092 2.092 0.000 8 4 no 0.000 0 0
1 60 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.017 0 0
1 60 LYS QG 19 no 100.0 100.0 1.429 1.429 0.000 20 7 no 0.017 0 0
1 61 VAL QG 4 no 100.0 100.0 50.697 50.700 0.003 48 12 no 0.107 0 0
1 62 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 8 no 100.0 100.0 20.563 20.563 0.000 31 4 no 0.054 0 0
1 65 GLU QB 66 no 100.0 100.0 0.852 0.853 0.000 9 0 no 0.033 0 0
1 66 GLN QB 51 no 100.0 100.0 3.331 3.331 0.000 11 6 no 0.008 0 0
1 66 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 67 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 PRO QG 124 no 100.0 100.0 0.482 0.482 0.000 3 0 no 0.000 0 0
1 69 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 69 LEU QD 6 no 100.0 100.0 12.468 12.468 0.000 39 8 no 0.018 0 0
1 72 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 72 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 73 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.031 0 0
1 74 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 75 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.031 0 0
1 78 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 LEU QD 9 no 100.0 100.0 14.733 14.733 0.000 30 6 no 0.020 0 0
1 79 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.023 0 0
1 79 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PRO QG 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.014 0 0
1 81 ILE QG 42 no 100.0 100.0 1.560 1.560 0.000 13 2 no 0.010 0 0
1 82 TYR QB 27 no 100.0 100.0 2.469 2.469 0.000 16 0 no 0.003 0 0
1 83 HIS QB 34 no 100.0 100.0 1.272 1.272 0.000 14 3 no 0.016 0 0
1 84 CYS QB 12 no 100.0 100.0 4.315 4.315 0.000 25 7 no 0.017 0 0
1 85 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QE 80 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.141 0 0
1 85 LYS QG 29 no 100.0 99.9 0.978 0.979 0.001 16 6 no 0.141 0 0
1 86 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 87 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 88 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 PHE QB 40 no 100.0 100.0 2.013 2.013 0.000 13 0 no 0.009 0 0
1 90 ARG QB 43 no 100.0 100.0 1.319 1.319 0.000 13 3 no 0.000 0 0
1 90 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 90 ARG QG 102 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.141 0 0
1 91 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 91 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 91 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.026 0 0
1 93 GLN QB 97 no 100.0 100.0 0.830 0.830 0.000 5 1 no 0.000 0 0
1 93 GLN QG 55 no 100.0 100.0 0.462 0.462 0.000 10 1 no 0.011 0 0
1 94 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 95 PRO QG 69 no 100.0 99.9 1.530 1.531 0.001 8 0 no 0.134 0 0
1 96 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.055 0 0
1 96 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.055 0 0
1 98 LYS QB 14 no 100.0 100.0 3.496 3.498 0.002 23 8 no 0.104 0 0
1 98 LYS QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 98 LYS QE 50 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.106 0 0
1 98 LYS QG 13 no 100.0 100.0 3.828 3.829 0.001 24 8 no 0.106 0 0
1 99 LYS QB 65 no 100.0 99.9 0.897 0.897 0.001 9 0 no 0.060 0 0
1 99 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 100 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 101 PHE QB 39 no 100.0 100.0 3.580 3.580 0.000 13 0 no 0.000 0 0
1 102 ILE QG 41 no 100.0 100.0 5.217 5.217 0.000 13 2 no 0.041 0 0
1 103 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.011 0 0
1 104 PHE QB 64 no 100.0 100.0 1.054 1.054 0.000 9 0 no 0.014 0 0
1 105 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 106 SER QB 56 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.034 0 0
1 107 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 108 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 109 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 GLU QG 35 no 100.0 100.0 1.269 1.269 0.000 14 4 no 0.072 0 0
1 110 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LYS QE 78 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 111 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 112 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ILE QG 63 no 100.0 100.0 2.567 2.567 0.000 9 0 no 0.060 0 0
1 114 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 PRO QB 85 no 100.0 100.0 0.686 0.686 0.000 7 0 no 0.001 0 0
1 115 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 116 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 119 TRP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 121 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
stop_
save_
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