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 |
|
|
392353 |
1pux   |
5899 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pux
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_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 0.909
_Stereo_assign_list.Total_e_high_states 11.678
_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 GLU QB 69 no 0.0 0.0 0.000 0.024 0.024 6 0 no 0.207 0 0
1 4 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 5 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.053 0 0
1 5 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 7 LEU QB 4 no 100.0 0.0 0.000 0.004 0.004 18 12 no 0.094 0 0
1 8 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 ASP QB 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.141 0 0
1 13 TYR QB 66 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.103 0 0
1 14 GLY QA 18 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.098 0 0
1 16 ARG QB 23 no 100.0 99.5 0.942 0.947 0.004 11 2 no 0.080 0 0
1 16 ARG QD 48 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.074 0 0
1 17 ILE QG 11 no 100.0 0.0 0.000 0.020 0.020 14 8 no 0.309 0 0
1 18 LEU QB 78 no 100.0 86.9 0.266 0.306 0.040 5 0 no 0.204 0 0
1 18 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QB 14 no 100.0 93.6 0.259 0.277 0.018 13 2 no 0.135 0 0
1 20 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 21 GLU QG 95 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 22 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 PHE QB 9 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.097 0 0
1 24 ASN QB 40 no 100.0 98.6 2.666 2.704 0.037 8 0 no 0.303 0 0
1 24 ASN QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 26 GLU QG 93 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.227 0 0
1 27 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 28 TYR QB 2 no 100.0 0.0 0.000 0.010 0.010 18 8 no 0.124 0 0
1 29 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 31 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.061 0 0
1 32 GLN QG 64 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.091 0 0
1 35 ASN QB 63 no 90.0 0.0 0.000 0.023 0.023 6 0 no 0.211 0 0
1 36 GLY QA 15 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.151 0 0
1 37 LEU QB 29 no 85.0 0.0 0.000 0.026 0.026 10 4 no 0.150 0 0
1 38 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 38 GLN QG 3 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.037 0 0
1 40 LEU QB 39 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.089 0 0
1 40 LEU QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ILE QG 74 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.063 0 0
1 43 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 LYS QG 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 46 GLU QB 46 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.140 0 0
1 46 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 47 ARG QG 62 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.089 0 0
1 48 PRO QB 45 no 100.0 0.0 0.000 0.015 0.015 8 4 no 0.156 0 0
1 48 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 48 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 LEU QB 44 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.204 0 0
1 50 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 26 18 no 0.000 0 0
1 51 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 53 LEU QB 112 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.187 0 0
1 53 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 ASP QB 61 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.153 0 0
1 55 MET QB 111 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.458 0 0
1 58 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLY QA 110 no 100.0 0.0 0.000 0.055 0.055 2 0 no 0.372 0 0
1 60 MET QG 60 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 61 ASP QB 59 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.131 0 0
1 62 GLY QA 43 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.298 0 0
1 66 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 17 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.120 0 0
1 67 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QG 87 no 15.0 0.0 0.000 0.027 0.027 4 0 no 0.133 0 0
1 69 MET QB 22 no 100.0 74.7 0.079 0.106 0.027 11 0 no 0.220 0 0
1 69 MET QG 58 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0
1 70 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 71 VAL QG 38 no 100.0 100.0 3.592 3.592 0.000 8 0 no 0.000 0 0
1 72 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ASP QB 25 no 100.0 0.0 0.000 0.018 0.018 10 0 no 0.234 0 0
1 74 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 75 ASN QB 32 no 100.0 90.8 0.368 0.405 0.037 9 2 no 0.280 0 0
1 75 ASN QD 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 76 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 ARG QB 6 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.084 0 0
1 77 ARG QD 13 no 100.0 0.0 0.000 0.008 0.008 14 12 no 0.277 0 0
1 77 ARG QG 54 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.170 0 0
1 78 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 MET QB 31 no 100.0 99.6 1.227 1.232 0.004 9 0 no 0.130 0 0
1 81 MET QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 TYR QB 77 no 100.0 99.9 1.193 1.194 0.001 5 0 no 0.065 0 0
1 86 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 LEU QB 35 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.092 0 0
1 89 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLN QB 52 no 100.0 0.0 0.000 0.028 0.028 6 0 no 0.657 0 1
1 92 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 93 SER QB 85 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.107 0 0
1 94 LYS QB 34 no 100.0 0.0 0.000 0.040 0.040 8 0 no 0.619 0 1
1 94 LYS QG 84 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.147 0 0
1 95 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LEU QB 51 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.203 0 0
1 96 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLY QA 105 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.140 0 0
1 99 LEU QB 10 no 100.0 0.0 0.000 0.048 0.048 14 8 no 0.273 0 0
1 99 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 102 PHE QB 24 no 0.0 0.0 0.000 0.022 0.022 10 0 no 0.327 0 0
1 105 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 PHE QB 33 no 100.0 0.0 0.000 0.044 0.044 8 0 no 0.566 0 1
1 107 ASP QB 28 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.094 0 0
1 108 ILE QG 16 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.125 0 0
1 110 GLU QG 27 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.128 0 0
1 112 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 112 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASP QB 50 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.064 0 0
1 115 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 117 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 118 TYR QB 7 no 100.0 78.1 0.175 0.225 0.049 14 2 no 0.402 0 0
1 119 LEU QB 20 no 0.0 0.0 0.000 0.010 0.010 12 8 no 0.230 0 0
1 120 PRO QD 26 no 100.0 0.0 0.000 0.071 0.071 10 4 no 0.335 0 0
1 121 LEU QB 49 no 95.0 0.0 0.000 0.037 0.037 6 0 no 0.324 0 0
1 121 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 124 ASN 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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