NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
463894 |
2yst   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yst
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_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 0.036
_Stereo_assign_list.Total_e_high_states 338.714
_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 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 SER QB 114 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.236 0 0
1 12 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 12 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 PRO QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 13 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.067 0 0
1 15 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0
1 16 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 LYS QD 61 no 95.0 99.9 0.868 0.869 0.001 9 0 no 0.111 0 0
1 16 LYS QG 31 no 100.0 100.0 1.759 1.760 0.001 15 0 no 0.072 0 0
1 18 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 20 GLU QB 54 no 100.0 100.0 1.632 1.633 0.000 10 1 no 0.066 0 0
1 20 GLU QG 23 no 100.0 100.0 3.165 3.165 0.000 18 7 no 0.012 0 0
1 22 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 23 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 23 LEU QD 12 no 100.0 100.0 8.256 8.256 0.000 30 11 no 0.016 0 0
1 25 GLU QB 24 no 100.0 100.0 2.182 2.182 0.000 17 0 no 0.019 0 0
1 25 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.009 0 0
1 26 ASN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.012 0 0
1 29 PRO QB 80 no 100.0 100.0 0.588 0.588 0.000 7 2 no 0.000 0 0
1 29 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.048 0 0
1 32 PRO QB 49 no 100.0 100.0 1.518 1.518 0.000 11 3 no 0.007 0 0
1 32 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ILE QG 25 no 100.0 100.0 0.945 0.945 0.000 17 3 no 0.009 0 0
1 34 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 LEU QD 4 no 100.0 100.0 26.736 26.736 0.001 40 8 no 0.097 0 0
1 35 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QE 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 36 LEU QB 18 no 100.0 100.0 1.267 1.267 0.000 22 6 no 0.033 0 0
1 36 LEU QD 16 no 0.0 0.0 0.000 0.000 0.000 24 8 no 0.044 0 0
1 37 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 40 ASP QB 107 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.200 0 0
1 41 LEU QB 84 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.119 0 0
1 41 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 42 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 43 VAL QG 68 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.127 0 0
1 45 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 49 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 TYR QB 22 no 100.0 100.0 0.991 0.991 0.000 18 7 no 0.008 0 0
1 52 VAL QG 9 no 100.0 100.0 33.224 33.224 0.000 35 12 no 0.026 0 0
1 53 PHE QB 62 no 100.0 100.0 1.698 1.698 0.000 9 1 no 0.023 0 0
1 54 GLY QA 32 no 100.0 100.0 0.986 0.986 0.000 15 4 no 0.004 0 0
1 58 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.011 0 0
1 61 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 61 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.024 0 0
1 61 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 62 ARG QG 51 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.187 0 0
1 63 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0
1 64 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 LEU QD 7 no 100.0 100.0 24.129 24.130 0.001 37 11 no 0.066 0 0
1 65 ARG QB 30 no 100.0 100.0 6.104 6.104 0.000 16 6 no 0.006 0 0
1 65 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.062 0 0
1 65 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
1 66 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 66 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 30 16 no 0.022 0 0
1 67 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.003 0 0
1 68 GLU QB 41 no 0.0 0.0 0.000 0.004 0.004 12 2 no 0.139 0 0
1 70 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 71 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 73 LEU QB 15 no 100.0 100.0 1.977 1.977 0.000 26 7 no 0.026 0 0
1 73 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 30 8 no 0.022 0 0
1 74 SER QB 26 no 100.0 100.0 1.327 1.327 0.000 17 8 no 0.022 0 0
1 75 VAL QG 1 no 100.0 100.0 52.664 52.665 0.002 46 11 no 0.062 0 0
1 76 LEU QB 19 no 100.0 100.0 2.723 2.723 0.000 21 7 no 0.029 0 0
1 76 LEU QD 10 no 100.0 100.0 14.525 14.525 0.000 32 12 no 0.062 0 0
1 77 HIS QB 38 no 100.0 100.0 1.801 1.801 0.000 12 1 no 0.026 0 0
1 78 ARG QG 100 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.233 0 0
1 79 ILE QG 36 no 100.0 100.0 1.408 1.408 0.000 13 2 no 0.030 0 0
1 80 ASP QB 21 no 100.0 100.0 1.035 1.035 0.000 18 7 no 0.012 0 0
1 81 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 82 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLU QG 98 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 83 GLU QB 47 no 100.0 100.0 1.480 1.480 0.000 12 6 no 0.002 0 0
1 83 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 84 VAL QG 14 no 100.0 100.0 5.596 5.597 0.000 26 7 no 0.038 0 0
1 85 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 86 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 86 GLN QG 33 no 100.0 100.0 2.045 2.045 0.000 15 5 no 0.010 0 0
1 87 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 87 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.016 0 0
1 88 ARG QB 43 no 100.0 100.0 1.543 1.544 0.000 12 4 no 0.067 0 0
1 89 PHE QB 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 91 VAL QG 3 no 100.0 100.0 18.555 18.555 0.000 41 3 no 0.019 0 0
1 92 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 92 MET QG 8 no 100.0 100.0 1.478 1.478 0.000 35 10 no 0.036 0 0
1 94 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 ARG QD 48 no 100.0 100.0 3.605 3.605 0.000 12 8 no 0.024 0 0
1 94 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 95 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 96 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QG 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.137 0 0
1 97 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 100 PRO QB 39 no 100.0 100.0 1.969 1.969 0.000 12 2 no 0.016 0 0
1 100 PRO QD 50 no 100.0 100.0 1.500 1.500 0.000 11 4 no 0.000 0 0
1 100 PRO QG 76 no 95.0 100.0 0.547 0.547 0.000 8 3 no 0.017 0 0
1 101 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 LYS QD 125 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 101 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.006 0 0
1 107 VAL QG 2 no 100.0 100.0 32.294 32.294 0.000 42 10 no 0.023 0 0
1 108 VAL QG 6 no 100.0 100.0 34.923 34.923 0.000 38 13 no 0.020 0 0
1 109 LEU QB 20 no 100.0 100.0 1.522 1.522 0.000 21 8 no 0.000 0 0
1 109 LEU QD 5 no 100.0 100.0 31.406 31.406 0.000 38 8 no 0.013 0 0
1 110 ASN QB 37 no 100.0 100.0 1.698 1.698 0.000 13 4 no 0.003 0 0
1 110 ASN QD 60 no 100.0 100.0 1.250 1.250 0.000 10 8 no 0.000 0 0
1 111 ILE QG 64 no 100.0 100.0 0.379 0.379 0.000 8 0 no 0.000 0 0
1 112 LYS QB 27 no 100.0 100.0 3.378 3.378 0.000 16 2 no 0.036 0 0
1 112 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.041 0 0
1 112 LYS QE 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 112 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.006 0 0
1 113 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 115 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 118 VAL QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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