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 |
|
|
476316 |
2rop   |
11041 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rop
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.9
_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 0.646
_Stereo_assign_list.Total_e_high_states 15.630
_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 20 VAL QG 6 no 25.0 100.0 0.023 0.023 0.000 18 0 no 0.000 0 0
1 22 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0
1 22 LEU QD 17 no 40.0 73.1 0.008 0.010 0.003 15 5 no 0.237 0 0
1 23 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 23 GLN QE 56 yes 100.0 100.0 0.132 0.132 0.000 9 4 no 0.000 0 0
1 23 GLN QG 101 no 20.0 100.0 0.011 0.011 0.000 6 2 no 0.000 0 0
1 24 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 25 ARG QB 98 no 5.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 25 ARG QD 63 no 25.0 100.0 0.023 0.023 0.000 8 1 no 0.000 0 0
1 26 ILE QG 47 no 70.0 100.0 0.049 0.049 0.000 9 0 no 0.000 0 0
1 27 ASP QB 8 no 35.0 100.0 0.058 0.058 0.000 18 9 no 0.018 0 0
1 28 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 29 MET QB 120 no 5.0 100.0 0.027 0.027 0.000 4 0 no 0.000 0 0
1 32 LYS QD 133 no 40.0 100.0 0.138 0.138 0.000 2 0 no 0.000 0 0
1 34 CYS QB 93 no 25.0 100.0 0.027 0.027 0.000 6 0 no 0.000 0 0
1 35 VAL QG 24 no 10.0 100.0 0.000 0.000 0.000 13 1 no 0.000 0 0
1 36 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 37 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 37 ASN QD 16 no 100.0 100.0 0.002 0.002 0.000 15 4 no 0.167 0 0
1 38 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.004 0 0
1 39 GLU QB 97 no 25.0 100.0 0.007 0.007 0.000 6 1 no 0.000 0 0
1 40 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 40 GLU QG 125 no 10.0 100.0 0.017 0.017 0.000 4 1 no 0.000 0 0
1 41 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 41 ASN QD 18 yes 100.0 100.0 0.105 0.105 0.000 15 8 no 0.000 0 0
1 42 ILE QG 67 no 10.0 100.0 0.077 0.077 0.000 8 2 no 0.000 0 0
1 43 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 44 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 44 GLN QE 114 no 100.0 100.0 0.003 0.003 0.000 5 3 no 0.131 0 0
1 44 GLN QG 85 no 80.0 26.9 0.001 0.003 0.002 7 2 no 0.131 0 0
1 45 LEU QB 61 no 5.0 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 45 LEU QD 33 no 95.0 65.6 0.001 0.001 0.000 11 2 no 0.104 0 0
1 46 LEU QD 21 no 30.0 100.0 0.020 0.020 0.000 14 5 no 0.000 0 0
1 47 GLY QA 23 no 20.0 100.0 0.005 0.005 0.000 14 6 no 0.000 0 0
1 49 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 49 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 49 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 51 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 52 GLN QE 138 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 GLN QG 66 no 85.0 100.0 1.268 1.268 0.000 8 2 no 0.000 0 0
1 54 SER QB 87 no 15.0 98.3 0.005 0.005 0.000 7 3 no 0.041 0 0
1 55 LEU QB 119 no 20.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
1 56 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QG 100 no 40.0 100.0 0.254 0.254 0.000 6 2 no 0.000 0 0
1 57 ASN QB 40 no 40.0 100.0 0.242 0.242 0.000 10 2 no 0.000 0 0
1 58 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 GLN QE 28 no 100.0 100.0 0.004 0.004 0.000 12 1 no 0.242 0 0
1 61 GLN QG 53 no 100.0 100.0 0.654 0.654 0.000 9 3 no 0.000 0 0
1 62 VAL QG 5 no 95.0 100.0 0.608 0.608 0.000 20 6 no 0.000 0 0
1 63 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 TYR QB 70 no 45.0 100.0 0.050 0.050 0.000 8 3 no 0.000 0 0
1 67 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 CYS QB 14 no 5.0 100.0 0.003 0.003 0.000 16 7 no 0.000 0 0
1 71 PRO QD 130 no 55.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 72 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 74 LEU QB 73 no 20.0 100.0 0.003 0.003 0.000 8 5 no 0.000 0 0
1 74 LEU QD 4 no 5.0 100.0 0.000 0.000 0.000 27 8 no 0.000 0 0
1 75 GLN QB 81 no 60.0 100.0 0.025 0.025 0.000 7 1 no 0.000 0 0
1 75 GLN QE 72 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.130 0 0
1 76 ARG QB 129 no 100.0 100.0 0.654 0.654 0.000 3 0 no 0.000 0 0
1 78 ILE QG 39 no 100.0 100.0 0.531 0.531 0.000 10 1 no 0.000 0 0
1 79 GLU QB 108 no 90.0 100.0 0.015 0.015 0.000 5 0 no 0.000 0 0
1 79 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 81 LEU QB 127 no 10.0 100.0 0.003 0.003 0.000 4 2 no 0.000 0 0
1 81 LEU QD 2 no 100.0 100.0 0.202 0.202 0.000 29 12 no 0.000 0 0
1 82 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 82 PRO QD 137 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 84 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 85 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 PHE QB 122 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 87 LYS QB 55 no 10.0 100.0 0.006 0.006 0.000 9 4 no 0.000 0 0
1 87 LYS QE 113 no 40.0 100.0 0.009 0.009 0.000 5 3 no 0.000 0 0
1 87 LYS QG 32 no 20.0 100.0 0.023 0.023 0.000 12 6 no 0.000 0 0
1 88 VAL QG 9 no 100.0 0.0 0.000 0.001 0.001 17 4 no 0.130 0 0
1 89 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 90 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 SER QB 29 no 5.0 100.0 0.002 0.002 0.000 12 2 no 0.000 0 0
1 125 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 125 LEU QD 20 no 80.0 100.0 0.072 0.072 0.000 14 2 no 0.000 0 0
1 128 ILE QG 77 no 10.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 130 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 133 CYS QB 31 no 5.0 100.0 0.001 0.001 0.000 12 3 no 0.000 0 0
1 136 CYS QB 65 no 15.0 100.0 0.003 0.003 0.000 8 2 no 0.000 0 0
1 137 VAL QG 11 no 65.0 100.0 0.024 0.024 0.000 16 2 no 0.000 0 0
1 138 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 140 ILE QG 76 no 85.0 100.0 0.016 0.016 0.000 7 0 no 0.000 0 0
1 141 GLU QB 84 no 100.0 100.0 0.331 0.331 0.000 7 2 no 0.000 0 0
1 142 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 143 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 144 ILE QG 90 no 70.0 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
1 145 SER QB 52 no 85.0 82.3 2.426 2.947 0.521 9 3 no 0.000 0 0
1 146 GLN QB 62 no 40.0 100.0 0.003 0.003 0.000 8 1 no 0.000 0 0
1 146 GLN QE 126 yes 100.0 100.0 0.521 0.521 0.000 4 2 no 0.000 0 0
1 146 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 147 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 148 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 GLU QG 105 no 45.0 100.0 0.020 0.020 0.000 5 0 no 0.000 0 0
1 149 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 150 VAL QG 19 no 35.0 100.0 0.059 0.059 0.000 14 1 no 0.000 0 0
1 151 GLN QB 99 no 25.0 100.0 0.012 0.012 0.000 6 2 no 0.000 0 0
1 151 GLN QE 57 yes 100.0 100.0 0.984 0.984 0.000 9 6 no 0.000 0 0
1 151 GLN QG 83 no 15.0 100.0 0.093 0.093 0.000 7 2 no 0.000 0 0
1 152 GLN QB 44 no 90.0 75.4 0.224 0.297 0.073 10 6 no 0.000 0 0
1 152 GLN QG 96 no 55.0 100.0 0.043 0.043 0.000 6 1 no 0.000 0 0
1 153 ILE QG 26 no 20.0 100.0 0.011 0.011 0.000 13 4 no 0.000 0 0
1 154 SER QB 50 no 85.0 100.0 0.169 0.169 0.000 9 2 no 0.000 0 0
1 156 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 157 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 157 LEU QD 1 no 40.0 100.0 0.017 0.017 0.000 30 9 no 0.000 0 0
1 159 GLU QB 49 no 40.0 100.0 0.028 0.028 0.000 9 1 no 0.000 0 0
1 160 GLY QA 30 no 100.0 100.0 0.311 0.311 0.000 12 3 no 0.000 0 0
1 164 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 18 5 no 0.000 0 0
1 165 LEU QB 27 no 5.0 100.0 0.005 0.005 0.000 13 5 no 0.000 0 0
1 165 LEU QD 10 no 100.0 100.0 0.701 0.701 0.000 17 7 no 0.000 0 0
1 166 TYR QB 43 no 100.0 100.0 0.125 0.125 0.000 10 4 no 0.000 0 0
1 167 ASN QB 13 no 85.0 100.0 0.483 0.483 0.000 16 6 no 0.000 0 0
1 167 ASN QD 12 no 90.0 11.6 0.006 0.050 0.044 16 3 no 0.673 0 2
1 168 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 168 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 171 ILE QG 82 no 65.0 100.0 0.082 0.082 0.000 7 2 no 0.009 0 0
1 172 SER QB 102 no 50.0 100.0 0.273 0.273 0.000 6 4 no 0.000 0 0
1 173 PRO QD 58 no 100.0 100.0 0.593 0.593 0.000 8 0 no 0.000 0 0
1 174 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 174 GLU QG 95 no 15.0 100.0 0.001 0.001 0.000 6 1 no 0.000 0 0
1 175 GLU QB 110 no 10.0 100.0 0.004 0.004 0.000 5 2 no 0.000 0 0
1 175 GLU QG 54 no 80.0 100.0 0.172 0.172 0.000 9 4 no 0.000 0 0
1 176 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 28 5 no 0.000 0 0
1 182 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 183 MET QB 80 no 100.0 100.0 0.598 0.598 0.000 7 1 no 0.000 0 0
1 184 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 185 PHE QB 36 no 100.0 100.0 0.817 0.817 0.000 10 0 no 0.000 0 0
1 186 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 186 GLU QG 35 no 80.0 100.0 0.147 0.147 0.000 10 0 no 0.000 0 0
1 188 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 189 VAL QG 37 no 15.0 100.0 0.002 0.002 0.000 10 1 no 0.000 0 0
1 190 VAL QG 103 no 60.0 100.0 0.285 0.285 0.000 5 0 no 0.000 0 0
stop_
save_
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