NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
392554 |
1q27   |
5570 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q27
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_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 10
_Stereo_assign_list.Total_e_low_states 0.028
_Stereo_assign_list.Total_e_high_states 3.181
_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 VAL QG 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QB 95 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.108 0 0
1 10 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.040 0 0
1 13 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.041 0 0
1 13 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.008 0 0
1 16 ASP QB 54 no 10.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 17 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 18 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.040 0 0
1 19 VAL QG 17 no 50.0 100.0 0.203 0.203 0.000 12 2 no 0.000 0 0
1 20 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 21 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 21 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 24 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QD 125 no 30.0 100.0 0.343 0.343 0.000 1 0 no 0.004 0 0
1 24 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 29 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 29 LEU QD 1 no 30.0 55.8 0.002 0.004 0.002 26 7 no 0.135 0 0
1 31 TRP QB 16 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.071 0 0
1 32 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 7 no 30.0 43.0 0.001 0.003 0.002 17 5 no 0.135 0 0
1 36 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 37 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 41 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 42 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 43 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 43 ASN QD 98 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.024 0 0
1 45 GLN QB 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 46 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QD 9 no 60.0 100.0 0.134 0.134 0.000 15 0 no 0.000 0 0
1 50 ILE QG 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 54 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.017 0 0
1 56 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 LEU QD 4 no 80.0 99.7 0.511 0.513 0.002 18 6 no 0.094 0 0
1 65 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 VAL QG 3 no 20.0 99.9 0.032 0.032 0.000 19 4 no 0.017 0 0
1 68 VAL QG 14 no 100.0 100.0 0.908 0.908 0.000 13 2 no 0.000 0 0
1 69 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.019 0 0
1 70 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 73 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 92 VAL QG 8 no 10.0 13.9 0.000 0.001 0.001 15 0 no 0.089 0 0
1 93 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 93 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 97 LEU QD 11 no 90.0 100.0 0.546 0.546 0.000 14 0 no 0.000 0 0
1 98 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 TRP QB 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.010 0 0
1 101 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 102 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 105 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 112 LEU QD 10 no 10.0 73.3 0.001 0.002 0.001 15 2 no 0.062 0 0
1 114 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 115 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 117 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 119 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 120 GLU QG 97 no 90.0 99.9 0.226 0.226 0.000 3 0 no 0.029 0 0
1 122 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 SER QB 45 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 124 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.048 0 0
1 127 PRO QG 58 no 50.0 99.9 0.236 0.236 0.000 5 0 no 0.023 0 0
1 128 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 129 PHE QB 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 130 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 130 ASN QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 131 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 133 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 136 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 137 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 138 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 138 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 139 TRP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LEU QB 66 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.146 0 0
1 140 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 142 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 142 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 HIS QB 21 no 20.0 100.0 0.007 0.007 0.000 10 1 no 0.000 0 0
1 146 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 146 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 GLU QB 36 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.097 0 0
1 153 GLU QG 56 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.012 0 0
1 157 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 163 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 165 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 167 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 168 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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