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 |
|
|
397766 |
1t17   |
6120 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1t17
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_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 0.180
_Stereo_assign_list.Total_e_high_states 38.246
_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 1 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 3 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.058 0 0
1 4 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 5 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 6 VAL QG 1 no 100.0 100.0 2.279 2.279 0.000 28 4 no 0.000 0 0
1 8 LYS QB 16 no 100.0 0.0 0.000 0.006 0.006 14 2 no 0.175 0 0
1 9 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 10 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.000 0 0
1 11 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 15 ASP QB 120 no 65.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
1 16 GLN QB 119 no 100.0 99.8 0.089 0.089 0.000 4 0 no 0.048 0 0
1 16 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 17 LEU QB 118 no 100.0 99.6 0.238 0.239 0.001 4 0 no 0.115 0 0
1 17 LEU QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 19 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 20 LEU QB 41 no 100.0 98.6 0.344 0.348 0.005 10 2 no 0.169 0 0
1 21 VAL QG 32 no 100.0 100.0 2.500 2.500 0.000 11 2 no 0.000 0 0
1 23 ASP QB 47 no 55.0 30.7 0.004 0.012 0.008 9 0 no 0.183 0 0
1 24 VAL QG 5 no 95.0 100.0 0.021 0.021 0.000 23 2 no 0.000 0 0
1 27 TYR QB 94 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.206 0 0
1 31 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0
1 32 PRO QG 75 no 100.0 100.0 2.330 2.331 0.001 7 3 no 0.082 0 0
1 33 TRP QB 29 no 100.0 0.0 0.000 0.009 0.009 12 8 no 0.173 0 0
1 36 GLY QA 31 no 100.0 100.0 0.009 0.009 0.000 11 2 no 0.165 0 0
1 37 MET QB 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 37 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.018 0 0
1 38 ARG QB 89 no 100.0 99.9 1.123 1.125 0.001 6 0 no 0.068 0 0
1 40 TRP QB 115 no 100.0 99.2 0.107 0.108 0.001 4 0 no 0.055 0 0
1 41 ASN QB 15 no 100.0 100.0 2.067 2.067 0.000 15 5 no 0.023 0 0
1 41 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 9 no 100.0 100.0 3.115 3.115 0.000 17 5 no 0.036 0 0
1 43 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 VAL QG 23 no 100.0 100.0 1.457 1.457 0.000 12 2 no 0.000 0 0
1 45 ASP QB 60 no 100.0 99.1 0.321 0.323 0.003 8 2 no 0.131 0 0
1 46 GLY QA 55 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.079 0 0
1 48 VAL QG 11 no 100.0 100.0 0.037 0.037 0.000 16 4 no 0.000 0 0
1 51 VAL QG 2 no 100.0 100.0 2.190 2.190 0.000 28 8 no 0.000 0 0
1 52 ASP QB 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 54 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 56 GLN QB 91 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.165 0 0
1 56 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.062 0 0
1 57 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 62 LEU QB 88 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.214 0 0
1 62 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 63 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 64 GLU QB 62 no 100.0 99.9 0.641 0.642 0.001 8 3 no 0.061 0 0
1 64 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 LYS QB 111 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.140 0 0
1 65 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.062 0 0
1 66 PHE QB 27 no 100.0 99.6 0.671 0.673 0.003 12 6 no 0.073 0 0
1 70 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 71 ARG QB 54 no 20.0 100.0 0.019 0.019 0.000 8 0 no 0.000 0 0
1 71 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 42 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.061 0 0
1 74 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.054 0 0
1 78 SER QB 8 no 100.0 99.6 0.124 0.124 0.000 17 4 no 0.083 0 0
1 80 ASP QB 73 no 100.0 99.7 0.768 0.770 0.002 7 0 no 0.094 0 0
1 81 VAL QG 7 no 10.0 100.0 0.000 0.000 0.000 19 8 no 0.000 0 0
1 83 LEU QB 85 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0
1 83 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 TYR QB 107 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.184 0 0
1 86 GLY QA 64 no 100.0 99.7 0.286 0.287 0.001 8 4 no 0.073 0 0
1 87 PRO QD 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 89 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 89 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ARG QG 105 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.084 0 0
1 91 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 92 ASN QB 36 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.117 0 0
1 92 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 ASN QB 92 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.084 0 0
1 94 GLY QA 104 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.167 0 0
1 96 ARG QB 103 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 96 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.041 0 0
1 96 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 97 PHE QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 99 PRO QB 125 no 60.0 83.4 0.021 0.026 0.004 2 0 no 0.115 0 0
1 101 GLY QA 53 no 100.0 99.6 1.319 1.324 0.005 8 0 no 0.143 0 0
1 102 ASP QB 80 no 100.0 99.3 0.188 0.189 0.001 6 0 no 0.042 0 0
1 105 ARG QB 79 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.305 0 0
1 106 VAL QG 4 no 100.0 100.0 2.161 2.161 0.000 25 0 no 0.000 0 0
1 107 GLU QB 102 no 100.0 99.3 0.955 0.962 0.007 4 0 no 0.196 0 0
1 108 PHE QB 59 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.150 0 0
1 110 ILE QG 101 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 111 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 112 PHE QB 63 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.117 0 0
1 114 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 115 LYS QB 72 no 100.0 99.9 0.911 0.912 0.001 7 0 no 0.055 0 0
1 115 LYS QD 124 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 115 LYS QG 96 no 100.0 99.3 0.622 0.626 0.005 5 0 no 0.127 0 0
1 116 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 118 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 118 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 LEU QB 74 no 100.0 100.0 0.778 0.778 0.000 7 1 no 0.000 0 0
1 119 LEU QD 13 no 100.0 100.0 0.162 0.162 0.000 15 3 no 0.000 0 0
1 120 ASP QB 20 no 100.0 99.0 0.488 0.493 0.005 13 0 no 0.116 0 0
1 122 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 122 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 123 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 LEU QD 22 no 100.0 100.0 0.720 0.720 0.000 12 0 no 0.000 0 0
1 126 ASN QB 71 no 100.0 99.8 0.967 0.970 0.002 7 0 no 0.066 0 0
1 127 VAL QG 3 no 100.0 100.0 0.675 0.675 0.000 27 2 no 0.000 0 0
1 129 ARG QB 35 no 100.0 100.0 0.576 0.576 0.000 10 0 no 0.034 0 0
1 129 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 GLY QA 49 no 100.0 99.9 1.931 1.933 0.002 8 0 no 0.099 0 0
1 133 LYS QB 39 no 100.0 99.5 1.627 1.635 0.008 10 1 no 0.125 0 0
1 133 LYS QD 19 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.040 0 0
1 133 LYS QG 14 no 65.0 98.1 0.701 0.714 0.013 15 4 no 0.232 0 0
1 134 LEU QB 48 no 100.0 98.9 0.672 0.680 0.007 8 0 no 0.185 0 0
1 134 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 137 CYS QB 21 no 100.0 99.7 1.485 1.490 0.005 12 0 no 0.188 0 0
1 138 PHE QB 95 no 100.0 100.0 0.075 0.075 0.000 5 0 no 0.000 0 0
1 139 GLU QB 10 no 100.0 96.6 0.064 0.066 0.002 16 2 no 0.105 0 0
1 139 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 141 ARG QB 70 no 100.0 97.6 0.066 0.067 0.002 7 0 no 0.051 0 0
1 143 GLN QB 69 no 100.0 99.8 0.062 0.063 0.000 7 0 no 0.021 0 0
1 143 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 144 GLN QG 34 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.048 0 0
1 145 LEU QB 76 no 100.0 99.8 0.093 0.093 0.000 6 0 no 0.030 0 0
1 146 HIS QB 33 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.118 0 0
stop_
save_
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