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 |
|
|
396972 |
1so9   |
6190 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1so9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.143
_Stereo_assign_list.Total_e_high_states 24.732
_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 21 VAL QG 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 22 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QB 83 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.088 0 0
1 23 GLN QE 19 no 0.0 0.0 0.000 0.002 0.002 18 8 no 0.121 0 0
1 25 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 ILE QG 44 no 100.0 99.5 0.378 0.380 0.002 13 1 no 0.085 0 0
1 29 LEU QB 115 no 20.0 88.3 0.001 0.002 0.000 4 0 no 0.040 0 0
1 29 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 30 ASP QB 114 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 31 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 32 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 33 ILE QG 73 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.103 0 0
1 34 LYS QD 43 no 100.0 99.5 0.874 0.878 0.005 13 1 no 0.134 0 0
1 34 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 35 VAL QG 4 no 6.7 100.0 0.001 0.001 0.000 26 2 no 0.000 0 0
1 37 PHE QB 53 no 6.7 49.7 0.005 0.011 0.005 11 0 no 0.108 0 0
1 38 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.033 0 0
1 40 ASN QB 38 no 93.3 97.4 0.056 0.058 0.002 14 2 no 0.085 0 0
1 40 ASN QD 18 no 100.0 0.0 0.000 0.001 0.001 18 6 no 0.077 0 0
1 44 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 45 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 52 17 no 0.000 0 0
1 46 PRO QB 105 no 36.7 99.9 0.182 0.182 0.000 5 0 no 0.038 0 0
1 46 PRO QD 56 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.044 0 0
1 46 PRO QG 104 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.001 0 0
1 47 TRP QB 26 no 100.0 99.9 0.206 0.206 0.000 16 4 no 0.037 0 0
1 48 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 49 PHE QB 52 no 43.3 99.7 0.032 0.032 0.000 11 0 no 0.056 0 0
1 50 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 27 10 no 0.000 0 0
1 51 PRO QD 34 no 6.7 20.0 0.001 0.003 0.002 15 4 no 0.112 0 0
1 51 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 52 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 53 GLN QB 40 no 50.0 98.9 0.312 0.315 0.003 14 4 no 0.128 0 0
1 53 GLN QE 6 no 100.0 0.0 0.000 0.004 0.004 26 8 no 0.128 0 0
1 54 ARG QB 100 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.078 0 0
1 54 ARG QD 22 no 100.0 82.0 0.055 0.067 0.012 17 8 no 0.109 0 0
1 54 ARG QG 81 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.090 0 0
1 55 ASP QB 16 no 90.0 100.0 0.788 0.789 0.000 18 3 no 0.035 0 0
1 56 ILE QG 50 no 100.0 0.0 0.000 0.004 0.004 12 6 no 0.078 0 0
1 57 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 58 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 59 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 59 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ILE QG 42 no 70.0 99.2 0.329 0.331 0.003 13 0 no 0.117 0 0
1 61 GLY QA 70 yes 100.0 100.0 0.895 0.895 0.000 9 3 no 0.026 0 0
1 62 GLU QB 72 no 3.3 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 65 GLN QE 74 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.092 0 0
1 66 ILE QG 10 no 100.0 100.0 0.635 0.635 0.000 21 4 no 0.039 0 0
1 67 MET QB 71 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 68 TYR QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QB 46 no 13.3 99.9 0.001 0.001 0.000 13 4 no 0.005 0 0
1 71 LYS QG 91 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.108 0 0
1 72 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 72 ASN QD 8 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.088 0 0
1 73 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 75 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 PRO QB 86 no 3.3 96.9 0.000 0.000 0.000 7 1 no 0.016 0 0
1 80 GLY QA 117 no 83.3 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
1 81 GLN QB 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 GLN QE 118 no 90.0 99.9 1.083 1.083 0.001 4 2 no 0.080 0 0
1 81 GLN QG 129 no 53.3 100.0 0.652 0.652 0.000 2 0 no 0.049 0 0
1 84 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 85 ASN QB 69 no 23.3 100.0 0.038 0.038 0.000 9 3 no 0.000 0 0
1 85 ASN QD 55 no 100.0 100.0 1.348 1.348 0.000 11 3 no 0.033 0 0
1 86 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 88 PRO QB 68 no 100.0 98.7 0.026 0.027 0.000 9 1 no 0.051 0 0
1 88 PRO QD 24 no 100.0 99.9 0.687 0.687 0.000 16 4 no 0.040 0 0
1 88 PRO QG 14 no 53.3 90.3 0.016 0.017 0.002 19 3 no 0.062 0 0
1 89 MET QB 123 no 83.3 100.0 0.138 0.138 0.000 3 1 no 0.023 0 0
1 92 GLY QA 65 no 33.3 100.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 94 TYR QB 7 no 26.7 98.4 0.012 0.013 0.000 23 2 no 0.052 0 0
1 95 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 96 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 96 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.080 0 0
1 108 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 48 24 no 0.000 0 0
1 109 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 110 PRO QB 63 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 110 PRO QD 35 no 100.0 99.7 0.964 0.967 0.003 15 7 no 0.084 0 0
1 110 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 111 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 112 GLU QB 66 no 100.0 0.0 0.000 0.009 0.009 10 6 no 0.092 0 0
1 112 GLU QG 21 no 100.0 99.2 1.379 1.390 0.011 17 6 no 0.092 0 0
1 113 GLU QB 79 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.074 0 0
1 113 GLU QG 9 no 100.0 0.0 0.000 0.004 0.004 22 8 no 0.074 0 0
1 114 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 114 MET QG 62 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.097 0 0
1 115 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 MET QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.072 0 0
1 117 PRO QB 106 no 10.0 99.7 0.080 0.080 0.000 5 2 no 0.038 0 0
1 117 PRO QG 109 no 36.7 97.2 0.101 0.104 0.003 4 0 no 0.091 0 0
1 119 VAL QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 PHE QB 103 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.001 0 0
1 121 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 123 ASP QB 28 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.080 0 0
1 124 PRO QB 84 no 30.0 99.1 0.089 0.090 0.001 7 0 no 0.067 0 0
1 124 PRO QD 94 no 20.0 98.3 0.020 0.021 0.000 6 1 no 0.058 0 0
1 124 PRO QG 15 no 100.0 99.3 2.637 2.655 0.018 19 8 no 0.085 0 0
1 125 GLU QB 45 no 40.0 96.4 0.005 0.005 0.000 13 2 no 0.029 0 0
1 125 GLU QG 59 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.079 0 0
1 126 ILE QG 20 no 100.0 98.4 0.095 0.096 0.002 17 1 no 0.093 0 0
1 127 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 128 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.054 0 0
1 128 LYS QG 61 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.063 0 0
1 129 PRO QB 89 no 100.0 100.0 1.342 1.342 0.000 6 0 no 0.024 0 0
1 129 PRO QD 12 no 100.0 100.0 0.000 0.000 0.000 20 8 no 0.054 0 0
1 129 PRO QG 96 no 100.0 100.0 0.002 0.002 0.000 6 2 no 0.063 0 0
1 130 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 131 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 131 GLU QG 39 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.158 0 0
1 133 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.034 0 0
1 133 GLN QE 13 no 100.0 99.8 0.823 0.825 0.002 20 9 no 0.063 0 0
1 135 ILE QG 23 no 100.0 99.9 3.961 3.964 0.002 16 4 no 0.070 0 0
1 136 LYS QB 122 no 100.0 100.0 0.545 0.545 0.000 3 0 no 0.008 0 0
1 136 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 138 LEU QB 11 no 100.0 99.7 2.181 2.187 0.006 20 4 no 0.087 0 0
1 138 LEU QD 5 no 100.0 100.0 1.319 1.319 0.000 26 5 no 0.000 0 0
1 140 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 141 SER QB 30 no 46.7 99.7 0.062 0.063 0.000 16 8 no 0.047 0 0
1 142 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 144 PHE QB 54 no 83.3 99.6 0.232 0.233 0.001 11 2 no 0.078 0 0
1 145 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 146 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 146 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 146 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 147 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 151 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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