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 |
|
|
399262 |
1tvj   |
5177 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tvj
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 0.648
_Stereo_assign_list.Total_e_high_states 40.790
_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 4 GLY QA 109 no 100.0 0.0 0.000 0.039 0.039 4 2 no 0.613 0 2
1 5 VAL QG 8 no 100.0 100.0 0.270 0.270 0.000 19 4 no 0.015 0 0
1 7 VAL QG 73 no 95.0 100.0 0.054 0.054 0.000 6 0 no 0.000 0 0
1 8 ASN QB 19 no 100.0 100.0 0.188 0.188 0.000 13 2 no 0.000 0 0
1 8 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 VAL QG 3 no 100.0 100.0 4.027 4.027 0.000 23 3 no 0.000 0 0
1 12 ILE QG 72 no 0.0 0.0 0.000 0.018 0.018 6 0 no 0.149 0 0
1 14 VAL QG 57 no 100.0 97.1 0.410 0.422 0.012 7 2 no 0.141 0 0
1 15 PHE QB 138 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0
1 16 ASN QB 55 no 100.0 99.8 2.545 2.550 0.005 7 0 no 0.086 0 0
1 16 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 17 ASP QB 54 no 100.0 98.8 0.737 0.746 0.009 7 0 no 0.088 0 0
1 18 MET QB 44 no 100.0 100.0 3.028 3.029 0.001 8 0 no 0.066 0 0
1 18 MET QG 45 no 100.0 0.0 0.000 0.008 0.008 8 2 no 0.110 0 0
1 19 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 PRO QG 105 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.065 0 0
1 27 GLU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 29 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.030 0 0
1 31 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 32 ARG QD 43 no 100.0 0.0 0.000 0.020 0.020 8 0 no 0.227 0 0
1 32 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 132 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 36 VAL QG 9 no 100.0 95.7 0.270 0.282 0.012 18 4 no 0.141 0 0
1 37 LEU QB 82 no 100.0 99.4 1.328 1.336 0.008 5 0 no 0.120 0 0
1 38 PHE QB 53 no 100.0 77.1 0.088 0.114 0.026 7 0 no 0.176 0 0
1 40 LEU QD 6 no 100.0 97.6 0.671 0.687 0.016 19 0 no 0.150 0 0
1 41 SER QB 70 no 100.0 100.0 0.538 0.538 0.000 6 0 no 0.000 0 0
1 43 ASP QB 81 no 100.0 96.6 0.259 0.268 0.009 5 0 no 0.099 0 0
1 44 LYS QB 114 no 100.0 100.0 0.036 0.036 0.000 3 0 no 0.201 0 0
1 44 LYS QG 104 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.121 0 0
1 46 GLN QB 42 no 100.0 100.0 0.004 0.004 0.000 8 0 no 0.000 0 0
1 47 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 48 ILE QG 131 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.137 0 0
1 49 VAL QG 12 no 100.0 100.0 4.828 4.828 0.000 16 1 no 0.000 0 0
1 50 GLU QB 130 no 100.0 99.3 0.874 0.880 0.006 2 0 no 0.140 0 0
1 53 LYS QB 108 no 100.0 100.0 0.030 0.030 0.000 4 2 no 0.004 0 0
1 54 GLN QB 48 no 0.0 0.0 0.000 0.006 0.006 8 4 no 0.119 0 0
1 54 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 54 GLN QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 55 ILE QG 128 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.041 0 0
1 56 LEU QD 10 no 100.0 100.0 4.746 4.746 0.000 17 2 no 0.000 0 0
1 58 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.014 0 0
1 60 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.030 0 0
1 61 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 62 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 64 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 66 ASP QB 34 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.037 0 0
1 67 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.034 0 0
1 67 PRO QG 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.030 0 0
1 68 TYR QB 101 no 100.0 100.0 0.366 0.366 0.000 4 0 no 0.000 0 0
1 71 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 VAL QG 29 no 100.0 100.0 0.310 0.310 0.000 11 2 no 0.000 0 0
1 74 LEU QB 83 no 100.0 99.2 0.333 0.335 0.003 5 1 no 0.075 0 0
1 74 LEU QD 23 no 100.0 100.0 1.454 1.454 0.000 12 3 no 0.026 0 0
1 75 LEU QB 56 no 100.0 99.9 2.674 2.677 0.004 7 2 no 0.068 0 0
1 75 LEU QD 2 no 100.0 99.3 0.306 0.308 0.002 29 6 no 0.113 0 0
1 76 PRO QB 99 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.088 0 0
1 76 PRO QD 25 no 100.0 100.0 0.775 0.775 0.000 12 4 no 0.032 0 0
1 76 PRO QG 80 no 100.0 100.0 0.186 0.186 0.000 5 0 no 0.000 0 0
1 77 LEU QB 98 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.173 0 0
1 77 LEU QD 68 no 90.0 100.0 0.048 0.048 0.000 6 0 no 0.000 0 0
1 78 ASN QB 97 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.207 0 0
1 79 ASP QB 67 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.054 0 0
1 80 CYS QB 52 no 100.0 100.0 0.083 0.083 0.000 7 0 no 0.000 0 0
1 81 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 TYR QB 41 no 100.0 76.0 0.087 0.114 0.028 8 0 no 0.205 0 0
1 84 LEU QB 79 no 100.0 99.8 0.119 0.119 0.000 5 0 no 0.042 0 0
1 84 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 85 TYR QB 51 no 100.0 96.8 0.437 0.451 0.015 7 0 no 0.129 0 0
1 86 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 89 TYR QB 22 no 100.0 77.6 0.040 0.052 0.012 12 2 no 0.122 0 0
1 90 GLU QB 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0
1 93 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 95 LYS QB 65 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.186 0 0
1 95 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 96 LYS QB 94 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.152 0 0
1 97 GLU QB 93 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.131 0 0
1 97 GLU QG 20 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.140 0 0
1 98 ASP QB 15 no 100.0 0.0 0.000 0.009 0.009 14 0 no 0.086 0 0
1 99 LEU QB 64 no 100.0 91.6 0.401 0.437 0.037 6 0 no 0.180 0 0
1 101 PHE QB 16 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.056 0 0
1 102 ILE QG 40 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.152 0 0
1 104 TRP QB 32 no 100.0 100.0 0.002 0.002 0.000 10 1 no 0.000 0 0
1 106 PRO QB 125 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.090 0 0
1 106 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 106 PRO QG 92 no 100.0 100.0 0.136 0.136 0.000 4 0 no 0.000 0 0
1 108 SER QB 91 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.138 0 0
1 110 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 114 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LYS QG 62 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.158 0 0
1 115 MET QG 39 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.106 0 0
1 116 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 117 TYR QB 30 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.077 0 0
1 120 SER QB 74 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.146 0 0
1 122 ASP QB 61 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.133 0 0
1 124 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 125 LYS QB 122 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.086 0 0
1 128 PHE QB 37 no 95.0 0.0 0.000 0.022 0.022 8 0 no 0.162 0 0
1 130 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 ILE QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 HIS QB 18 no 100.0 97.3 0.158 0.162 0.004 13 2 no 0.086 0 0
1 135 TRP QB 7 no 100.0 98.8 1.950 1.974 0.024 19 1 no 0.114 0 0
1 136 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 VAL QG 1 no 100.0 100.0 3.180 3.181 0.002 36 2 no 0.054 0 0
1 138 ASN QB 78 no 100.0 99.6 0.221 0.221 0.001 5 0 no 0.056 0 0
1 138 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 140 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 145 ASP QB 60 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.224 0 0
1 149 LEU QB 119 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.111 0 0
1 149 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 150 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 152 LYS QD 86 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 152 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 152 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 LEU QB 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 153 LEU QD 21 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.075 0 0
1 154 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 155 GLY QA 58 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.072 0 0
1 156 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 VAL QG 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 158 VAL QG 4 no 100.0 100.0 1.950 1.950 0.000 21 4 no 0.000 0 0
1 159 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 160 SER QB 14 no 0.0 0.0 0.000 0.011 0.011 16 8 no 0.222 0 0
1 161 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 161 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 163 GLY QA 116 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.092 0 0
1 164 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 164 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 165 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 165 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 165 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.026 0 0
1 166 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
stop_
save_
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