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 |
|
|
393103 |
1q8g   |
6004 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q8g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_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 0.296
_Stereo_assign_list.Total_e_high_states 140.439
_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 122 no 65.0 99.7 0.242 0.243 0.001 3 0 no 0.052 0 0
1 5 VAL QG 11 no 100.0 99.8 1.466 1.469 0.002 15 2 no 0.154 0 0
1 7 VAL QG 23 no 100.0 100.0 5.554 5.555 0.001 11 1 no 0.061 0 0
1 8 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLY QA 86 no 100.0 100.0 0.030 0.030 0.000 5 0 no 0.315 0 0
1 11 VAL QG 13 no 100.0 100.0 0.001 0.001 0.000 14 1 no 0.050 0 0
1 13 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 14 VAL QG 10 no 100.0 100.0 0.978 0.978 0.000 15 2 no 0.018 0 0
1 15 PHE QB 48 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 16 ASN QB 103 no 70.0 99.9 0.908 0.910 0.001 4 0 no 0.073 0 0
1 16 ASN QD 85 no 30.0 100.0 0.906 0.907 0.000 5 0 no 0.032 0 0
1 17 ASP QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 18 MET QB 70 no 100.0 100.0 1.101 1.101 0.000 6 1 no 0.042 0 0
1 18 MET QG 157 no 75.0 100.0 0.772 0.772 0.000 2 1 no 0.007 0 0
1 19 LYS QG 121 no 75.0 100.0 0.446 0.446 0.000 3 0 no 0.020 0 0
1 20 VAL QG 40 no 35.0 100.0 0.726 0.726 0.000 8 0 no 0.021 0 0
1 22 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 PRO QB 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 PRO QG 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 GLU QB 102 no 100.0 99.5 0.943 0.948 0.005 4 0 no 0.091 0 0
1 28 GLU QB 56 no 100.0 99.8 1.063 1.066 0.003 7 0 no 0.067 0 0
1 28 GLU QG 84 no 90.0 99.9 0.397 0.397 0.000 5 0 no 0.029 0 0
1 29 VAL QG 17 no 100.0 100.0 5.355 5.355 0.000 12 1 no 0.018 0 0
1 31 LYS QB 129 no 100.0 100.0 1.161 1.162 0.000 3 2 no 0.026 0 0
1 31 LYS QG 125 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.004 0 0
1 32 ARG QB 37 no 100.0 100.0 1.789 1.789 0.000 9 4 no 0.016 0 0
1 32 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.036 0 0
1 32 ARG QG 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 LYS QB 28 no 100.0 100.0 2.281 2.282 0.001 10 3 no 0.043 0 0
1 34 LYS QB 55 no 100.0 89.2 0.000 0.000 0.000 7 0 no 0.016 0 0
1 36 VAL QG 1 no 100.0 100.0 11.888 11.888 0.000 24 7 no 0.018 0 0
1 37 LEU QB 110 no 5.0 98.6 0.002 0.002 0.000 4 2 no 0.017 0 0
1 38 PHE QB 32 no 85.0 99.8 0.215 0.215 0.000 9 0 no 0.048 0 0
1 39 CYS QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 SER QB 15 no 100.0 100.0 2.718 2.719 0.001 13 3 no 0.061 0 0
1 42 GLU QB 109 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.061 0 0
1 43 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QB 150 no 10.0 100.0 0.017 0.017 0.000 2 0 no 0.000 0 0
1 44 LYS QG 161 no 5.0 99.9 0.028 0.028 0.000 1 0 no 0.021 0 0
1 45 LYS QB 73 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.034 0 0
1 45 LYS QG 101 no 100.0 99.9 0.367 0.368 0.000 4 0 no 0.044 0 0
1 46 ASN QB 36 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.041 0 0
1 46 ASN QD 16 no 100.0 100.0 2.068 2.069 0.000 13 4 no 0.034 0 0
1 49 LEU QB 120 no 100.0 99.9 0.080 0.080 0.000 3 0 no 0.024 0 0
1 50 GLU QG 128 no 90.0 100.0 1.494 1.494 0.000 3 2 no 0.013 0 0
1 51 GLU QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 52 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QB 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 LYS QG 63 no 100.0 100.0 0.410 0.410 0.000 7 6 no 0.023 0 0
1 54 GLU QB 90 no 100.0 100.0 0.719 0.719 0.000 5 2 no 0.008 0 0
1 56 LEU QD 8 no 100.0 100.0 5.538 5.538 0.000 16 4 no 0.026 0 0
1 57 VAL QG 6 no 90.0 100.0 1.897 1.897 0.000 20 9 no 0.036 0 0
1 58 GLY QA 35 no 60.0 100.0 0.320 0.320 0.000 9 1 no 0.018 0 0
1 61 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 GLN QB 31 no 85.0 99.2 0.342 0.345 0.003 9 0 no 0.126 0 0
1 62 GLN QE 127 no 70.0 100.0 0.351 0.351 0.000 3 2 no 0.002 0 0
1 62 GLN QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 9 no 100.0 100.0 10.614 10.614 0.000 16 5 no 0.016 0 0
1 66 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 67 PRO QG 106 no 30.0 95.3 0.005 0.006 0.000 4 1 no 0.037 0 0
1 68 TYR QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QB 66 no 75.0 100.0 0.076 0.076 0.000 6 0 no 0.011 0 0
1 73 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 LYS QD 159 no 80.0 100.0 0.487 0.487 0.000 1 0 no 0.008 0 0
1 73 LYS QG 145 no 5.0 100.0 0.008 0.008 0.000 2 0 no 0.004 0 0
1 74 MET QB 72 no 100.0 100.0 1.058 1.058 0.000 6 2 no 0.024 0 0
1 74 MET QG 83 no 100.0 71.0 0.000 0.000 0.000 5 0 no 0.021 0 0
1 75 LEU QB 27 no 65.0 92.9 0.147 0.159 0.011 10 2 no 0.125 0 0
1 76 PRO QB 43 no 100.0 99.2 0.542 0.546 0.004 8 1 no 0.108 0 0
1 76 PRO QD 24 no 100.0 99.9 1.592 1.593 0.001 11 2 no 0.067 0 0
1 76 PRO QG 117 no 100.0 99.9 0.843 0.844 0.001 3 0 no 0.044 0 0
1 77 ASP QB 62 no 100.0 99.6 2.692 2.703 0.010 7 3 no 0.109 0 0
1 78 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 LYS QD 108 no 100.0 99.8 3.084 3.089 0.005 4 2 no 0.109 0 0
1 78 LYS QG 144 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.064 0 0
1 79 ASP QB 99 no 95.0 100.0 0.702 0.702 0.000 4 0 no 0.015 0 0
1 80 CYS QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QB 42 no 100.0 99.7 1.012 1.015 0.003 8 1 no 0.080 0 0
1 82 TYR QB 54 no 95.0 95.3 0.001 0.001 0.000 7 0 no 0.067 0 0
1 84 LEU QB 18 no 100.0 0.1 0.000 0.001 0.001 12 4 no 0.063 0 0
1 85 TYR QB 82 no 5.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 86 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.006 0 0
1 89 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.054 0 0
1 90 GLU QB 69 no 45.0 99.8 0.075 0.075 0.000 6 1 no 0.042 0 0
1 93 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QB 115 no 95.0 100.0 0.319 0.319 0.000 3 0 no 0.000 0 0
1 96 LYS QG 30 no 65.0 99.7 0.084 0.084 0.000 9 0 no 0.027 0 0
1 97 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 97 GLU QG 53 no 10.0 70.3 0.003 0.004 0.001 7 0 no 0.072 0 0
1 98 ASP QB 65 no 100.0 28.1 0.000 0.000 0.000 6 0 no 0.011 0 0
1 99 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 VAL QG 12 no 100.0 100.0 0.682 0.682 0.000 15 5 no 0.028 0 0
1 101 PHE QB 21 no 95.0 100.0 0.190 0.190 0.000 11 0 no 0.018 0 0
1 103 PHE QB 29 no 40.0 83.3 0.029 0.035 0.006 9 0 no 0.176 0 0
1 104 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 106 PRO QB 60 no 100.0 94.4 0.008 0.008 0.000 7 2 no 0.106 0 0
1 106 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.005 0 0
1 106 PRO QG 19 no 95.0 98.9 0.170 0.172 0.002 11 0 no 0.091 0 0
1 107 GLU QG 91 no 100.0 100.0 2.959 2.961 0.001 5 3 no 0.061 0 0
1 108 SER QB 98 no 100.0 100.0 0.460 0.460 0.000 4 0 no 0.015 0 0
1 110 PRO QB 64 no 100.0 99.6 0.718 0.721 0.003 6 0 no 0.088 0 0
1 110 PRO QD 39 no 30.0 18.3 0.001 0.006 0.005 8 0 no 0.099 0 0
1 110 PRO QG 80 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.065 0 0
1 111 LEU QB 97 no 100.0 100.0 0.450 0.450 0.000 4 0 no 0.009 0 0
1 114 LYS QB 38 yes 100.0 99.2 0.157 0.159 0.001 8 0 no 0.062 0 0
1 114 LYS QD 88 no 80.0 99.4 0.663 0.667 0.004 5 1 no 0.100 0 0
1 114 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 114 LYS QG 79 no 100.0 82.9 0.271 0.326 0.056 5 0 no 0.228 0 0
1 115 MET QG 96 no 5.0 99.6 0.005 0.005 0.000 4 0 no 0.018 0 0
1 116 ILE QG 105 no 100.0 99.9 1.081 1.082 0.001 4 1 no 0.082 0 0
1 117 TYR QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 SER QB 137 no 100.0 100.0 1.532 1.532 0.000 2 0 no 0.008 0 0
1 120 SER QB 34 no 100.0 99.1 1.528 1.541 0.013 9 1 no 0.142 0 0
1 122 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ILE QG 61 no 100.0 34.3 0.004 0.010 0.007 7 3 no 0.126 0 0
1 125 LYS QB 26 no 100.0 99.8 5.381 5.394 0.013 10 2 no 0.126 0 0
1 125 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 128 LEU QB 41 no 100.0 100.0 0.455 0.455 0.000 8 1 no 0.000 0 0
1 128 LEU QD 5 no 100.0 100.0 2.084 2.084 0.000 21 3 no 0.028 0 0
1 130 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 HIS QB 51 no 35.0 99.8 0.047 0.047 0.000 8 5 no 0.025 0 0
1 134 GLU QG 95 no 45.0 100.0 0.787 0.787 0.000 4 0 no 0.029 0 0
1 135 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 135 LEU QD 7 no 100.0 99.9 3.304 3.306 0.002 16 4 no 0.050 0 0
1 136 GLN QB 112 no 10.0 98.5 0.045 0.046 0.001 3 0 no 0.041 0 0
1 136 GLN QE 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 136 GLN QG 87 no 100.0 100.0 0.971 0.971 0.000 5 1 no 0.020 0 0
1 138 ASN QB 59 no 0.0 0.0 0.000 0.000 0.000 7 2 no 0.028 0 0
1 138 ASN QD 124 no 10.0 100.0 0.112 0.112 0.000 3 1 no 0.013 0 0
1 139 CYS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 TYR QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 GLU QB 156 no 100.0 99.9 2.439 2.440 0.002 2 1 no 0.071 0 0
1 142 GLU QG 123 no 100.0 99.7 1.435 1.439 0.004 3 1 no 0.071 0 0
1 143 VAL QG 4 no 95.0 99.9 0.811 0.812 0.001 21 0 no 0.108 0 0
1 144 LYS QB 52 no 100.0 100.0 2.905 2.905 0.000 7 0 no 0.019 0 0
1 145 ASP QB 77 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.055 0 0
1 146 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.049 0 0
1 146 ARG QD 158 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 146 ARG QG 50 no 100.0 99.1 1.343 1.355 0.012 8 5 no 0.169 0 0
1 147 CYS QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 LEU QB 94 no 100.0 100.0 0.093 0.093 0.000 4 0 no 0.000 0 0
1 149 LEU QD 14 no 50.0 94.5 0.086 0.091 0.005 14 5 no 0.232 0 0
1 151 GLU QB 71 no 95.0 74.3 0.001 0.002 0.000 6 2 no 0.060 0 0
1 151 GLU QG 126 no 100.0 100.0 1.789 1.789 0.000 3 2 no 0.038 0 0
1 152 LYS QB 44 no 100.0 100.0 2.141 2.142 0.001 8 2 no 0.057 0 0
1 152 LYS QG 49 no 90.0 98.3 0.239 0.243 0.004 8 5 no 0.232 0 0
1 153 LEU QB 33 no 20.0 91.3 0.016 0.017 0.001 9 1 no 0.057 0 0
1 154 GLY QA 89 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.049 0 0
1 155 GLY QA 76 no 100.0 100.0 2.851 2.851 0.000 5 0 no 0.041 0 0
1 158 VAL QG 2 no 100.0 100.0 4.862 4.863 0.000 23 4 no 0.038 0 0
1 159 ILE QG 67 no 100.0 100.0 2.471 2.472 0.001 6 1 no 0.050 0 0
1 160 SER QB 22 no 90.0 99.6 1.192 1.196 0.005 11 1 no 0.099 0 0
1 161 LEU QB 57 no 75.0 21.8 0.005 0.025 0.019 7 1 no 0.167 0 0
1 161 LEU QD 3 no 100.0 99.8 3.920 3.930 0.009 23 12 no 0.169 0 0
1 162 GLU QB 46 no 100.0 99.0 1.100 1.111 0.011 8 4 no 0.109 0 0
1 162 GLU QG 155 no 100.0 100.0 2.500 2.501 0.001 2 1 no 0.066 0 0
1 163 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 164 LYS QB 92 no 100.0 100.0 3.090 3.090 0.001 5 5 no 0.061 0 0
1 164 LYS QG 74 no 100.0 0.0 0.000 0.007 0.007 6 5 no 0.078 0 0
1 165 PRO QB 130 no 100.0 99.7 0.664 0.666 0.002 2 0 no 0.063 0 0
1 165 PRO QD 25 no 100.0 95.4 0.472 0.495 0.023 11 7 no 0.165 0 0
1 165 PRO QG 58 no 100.0 99.5 1.648 1.655 0.008 7 2 no 0.109 0 0
1 166 LEU QB 75 no 100.0 100.0 0.051 0.051 0.000 5 0 no 0.250 0 0
stop_
save_
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