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 |
|
|
405261 |
1x5d   |
11116 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 0.011
_Stereo_assign_list.Total_e_high_states 399.614
_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 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 10 ILE QG 45 no 100.0 100.0 1.332 1.332 0.000 12 0 no 0.003 0 0
1 11 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 11 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 22 no 100.0 100.0 1.013 1.013 0.000 18 6 no 0.021 0 0
1 12 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 32 8 no 0.001 0 0
1 14 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 16 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 PHE QB 33 no 100.0 100.0 1.642 1.642 0.000 15 6 no 0.030 0 0
1 18 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0
1 21 VAL QG 4 no 100.0 100.0 27.242 27.242 0.000 45 13 no 0.009 0 0
1 22 LEU QB 54 no 100.0 100.0 0.792 0.792 0.000 11 4 no 0.007 0 0
1 22 LEU QD 16 no 100.0 100.0 7.329 7.330 0.000 20 5 no 0.028 0 0
1 23 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 25 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 VAL QG 2 no 100.0 100.0 36.599 36.599 0.000 47 14 no 0.005 0 0
1 28 TRP QB 26 no 100.0 100.0 1.482 1.482 0.000 17 7 no 0.000 0 0
1 29 MET QB 15 no 100.0 100.0 3.381 3.381 0.000 21 6 no 0.006 0 0
1 30 VAL QG 5 no 100.0 100.0 44.969 44.969 0.000 44 8 no 0.023 0 0
1 31 GLU QB 40 no 100.0 100.0 1.245 1.245 0.000 13 0 no 0.016 0 0
1 32 PHE QB 39 no 100.0 100.0 1.516 1.516 0.000 13 0 no 0.000 0 0
1 33 TYR QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 35 PRO QB 96 no 100.0 100.0 0.914 0.914 0.000 5 0 no 0.009 0 0
1 35 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 PRO QG 61 no 100.0 100.0 1.160 1.160 0.000 9 0 no 0.021 0 0
1 37 CYS QB 38 no 100.0 100.0 1.605 1.605 0.000 13 0 no 0.000 0 0
1 38 GLY QA 57 no 100.0 100.0 4.084 4.084 0.000 10 2 no 0.016 0 0
1 39 HIS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 CYS QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.016 0 0
1 42 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 32 no 100.0 100.0 0.488 0.488 0.000 15 5 no 0.005 0 0
1 43 LEU QD 3 no 100.0 100.0 33.405 33.405 0.000 46 21 no 0.025 0 0
1 44 GLU QB 62 no 100.0 100.0 0.389 0.389 0.000 9 3 no 0.018 0 0
1 44 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 PRO QB 124 no 100.0 100.0 0.729 0.729 0.000 3 0 no 0.000 0 0
1 45 PRO QD 42 no 100.0 100.0 0.464 0.464 0.000 13 5 no 0.000 0 0
1 45 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLU QB 49 no 100.0 100.0 2.558 2.558 0.000 12 2 no 0.012 0 0
1 46 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0
1 47 TRP QB 13 no 100.0 100.0 1.955 1.956 0.000 24 6 no 0.030 0 0
1 52 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLU QB 31 no 100.0 100.0 2.750 2.750 0.000 15 5 no 0.001 0 0
1 53 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.004 0 0
1 54 VAL QG 8 no 100.0 100.0 41.745 41.745 0.000 39 8 no 0.037 0 0
1 55 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 55 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 57 GLN QB 41 no 100.0 100.0 1.036 1.036 0.000 13 3 no 0.005 0 0
1 57 GLN QE 11 no 100.0 100.0 3.342 3.342 0.000 26 12 no 0.012 0 0
1 59 LYS QB 72 no 100.0 100.0 0.582 0.582 0.000 8 2 no 0.023 0 0
1 59 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0
1 59 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 109 no 100.0 100.0 1.264 1.264 0.000 4 0 no 0.013 0 0
1 61 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.020 0 0
1 61 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 VAL QG 7 no 100.0 100.0 30.721 30.721 0.000 42 7 no 0.068 0 0
1 63 LYS QB 29 no 100.0 100.0 1.089 1.089 0.000 15 2 no 0.007 0 0
1 63 LYS QD 35 no 100.0 100.0 0.820 0.820 0.000 14 4 no 0.001 0 0
1 63 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 30 no 100.0 100.0 0.667 0.667 0.000 15 5 no 0.005 0 0
1 64 LEU QD 1 no 100.0 100.0 29.969 29.969 0.000 55 12 no 0.005 0 0
1 67 VAL QG 6 no 100.0 100.0 39.752 39.752 0.000 44 10 no 0.018 0 0
1 68 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.044 0 0
1 71 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 72 ASN QB 21 no 100.0 100.0 5.307 5.307 0.000 18 2 no 0.006 0 0
1 72 ASN QD 17 no 100.0 100.0 4.430 4.430 0.000 20 6 no 0.002 0 0
1 73 GLN QB 70 no 100.0 100.0 1.096 1.096 0.000 8 2 no 0.000 0 0
1 73 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QG 53 no 100.0 100.0 1.957 1.957 0.000 11 0 no 0.013 0 0
1 74 VAL QG 19 no 100.0 100.0 7.711 7.711 0.000 19 4 no 0.020 0 0
1 75 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 75 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.004 0 0
1 77 SER QB 105 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.100 0 0
1 78 ARG QB 28 no 100.0 100.0 0.272 0.272 0.000 15 2 no 0.003 0 0
1 78 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 78 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 TYR QB 48 no 100.0 100.0 0.724 0.724 0.000 12 2 no 0.029 0 0
1 81 ILE QG 27 no 100.0 100.0 1.891 1.891 0.000 15 2 no 0.000 0 0
1 82 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 84 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 PRO QB 68 no 100.0 100.0 1.548 1.548 0.000 8 2 no 0.000 0 0
1 85 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
1 87 ILE QG 43 no 100.0 100.0 0.411 0.411 0.000 12 0 no 0.009 0 0
1 88 LYS QB 24 no 100.0 100.0 3.099 3.099 0.000 17 0 no 0.018 0 0
1 88 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 88 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 88 LYS QG 20 no 100.0 100.0 2.649 2.649 0.000 18 2 no 0.017 0 0
1 89 ILE QG 46 no 100.0 100.0 3.629 3.629 0.000 12 1 no 0.006 0 0
1 90 PHE QB 60 no 100.0 100.0 0.463 0.463 0.000 10 5 no 0.008 0 0
1 91 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 91 GLN QE 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 92 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 92 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 95 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 96 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 PRO QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 99 TYR QB 34 no 100.0 100.0 1.504 1.504 0.000 14 1 no 0.004 0 0
1 101 GLY QA 129 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.146 0 0
1 102 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 103 ARG QB 77 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.127 0 0
1 103 ARG QD 52 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.127 0 0
1 103 ARG QG 63 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.069 0 0
1 105 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 105 ARG QD 14 no 100.0 100.0 0.783 0.783 0.000 21 5 no 0.015 0 0
1 105 ARG QG 25 no 100.0 100.0 2.369 2.369 0.000 17 3 no 0.006 0 0
1 107 ASP QB 18 no 100.0 100.0 4.758 4.758 0.000 19 2 no 0.015 0 0
1 108 ILE QG 37 no 100.0 100.0 1.431 1.431 0.000 13 0 no 0.001 0 0
1 109 VAL QG 9 no 100.0 100.0 22.716 22.716 0.000 38 16 no 0.021 0 0
1 110 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ARG QD 55 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.115 0 0
1 111 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 113 LEU QB 50 no 100.0 100.0 0.825 0.825 0.000 12 4 no 0.000 0 0
1 113 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.008 0 0
1 114 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 115 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 115 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 116 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 118 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 119 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
1 119 ASN QD 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 121 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 122 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 125 LEU QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QD 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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