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 |
|
|
467555 |
2ksr   |
16672 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ksr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_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 0.039
_Stereo_assign_list.Total_e_high_states 120.000
_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 25 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 28 PRO QG 100 no 100.0 100.0 0.812 0.812 0.000 1 0 no 0.000 0 0
1 31 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 35 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QD 99 no 100.0 100.0 1.456 1.456 0.000 1 0 no 0.000 0 0
1 36 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 PRO QB 60 no 100.0 100.0 0.976 0.976 0.000 4 0 no 0.088 0 0
1 39 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 40 VAL QG 41 no 100.0 100.0 1.415 1.415 0.000 5 1 no 0.022 0 0
1 42 ILE QG 24 no 100.0 100.0 0.032 0.032 0.000 8 0 no 0.003 0 0
1 45 LEU QB 36 no 100.0 100.0 0.454 0.454 0.000 6 0 no 0.000 0 0
1 47 ILE QG 16 no 100.0 100.0 0.689 0.689 0.000 11 4 no 0.003 0 0
1 48 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 VAL QG 28 no 85.0 100.0 0.825 0.825 0.000 7 5 no 0.001 0 0
1 50 PHE QB 14 no 100.0 100.0 1.354 1.354 0.000 11 2 no 0.022 0 0
1 51 TYR QB 11 no 100.0 99.9 1.643 1.644 0.001 12 4 no 0.042 0 0
1 59 LYS QG 101 no 45.0 100.0 0.217 0.217 0.000 1 1 no 0.001 0 0
1 60 MET QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 62 LEU QB 67 no 10.0 100.0 0.002 0.002 0.000 4 2 no 0.000 0 0
1 63 CYS QB 35 no 5.0 99.9 0.000 0.000 0.000 6 0 no 0.002 0 0
1 66 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 68 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 9 no 100.0 100.0 1.675 1.675 0.000 12 0 no 0.042 0 0
1 70 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QB 15 no 100.0 100.0 1.180 1.180 0.000 11 3 no 0.022 0 0
1 74 LEU QD 75 no 95.0 100.0 3.084 3.084 0.000 3 2 no 0.014 0 0
1 75 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 76 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 PRO QD 22 no 100.0 100.0 0.258 0.258 0.000 9 0 no 0.000 0 0
1 83 PRO QB 55 no 100.0 100.0 1.233 1.233 0.000 4 0 no 0.000 0 0
1 83 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PRO QG 89 no 100.0 100.0 0.093 0.093 0.000 2 0 no 0.000 0 0
1 87 ASP QB 38 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.093 0 0
1 88 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QB 54 no 100.0 100.0 1.091 1.091 0.000 4 0 no 0.000 0 0
1 89 PRO QD 10 no 100.0 99.9 3.161 3.163 0.002 12 2 no 0.069 0 0
1 90 LEU QB 71 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.002 0 0
1 90 LEU QD 27 no 95.0 99.9 2.765 2.767 0.002 7 3 no 0.069 0 0
1 91 VAL QG 21 no 95.0 5.0 0.000 0.001 0.001 10 4 no 0.093 0 0
1 92 GLY QA 13 no 100.0 100.0 1.961 1.961 0.000 11 2 no 0.003 0 0
1 93 LYS QG 70 no 45.0 100.0 0.435 0.435 0.000 3 0 no 0.020 0 0
1 94 TYR QB 7 no 100.0 100.0 1.999 1.999 0.000 13 2 no 0.027 0 0
1 95 LEU QB 18 no 100.0 100.0 2.588 2.589 0.000 10 1 no 0.023 0 0
1 95 LEU QD 20 no 100.0 100.0 14.937 14.937 0.000 10 4 no 0.033 0 0
1 96 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PHE QB 12 no 100.0 100.0 0.080 0.080 0.000 11 1 no 0.000 0 0
1 99 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 100 VAL QG 1 no 100.0 100.0 16.873 16.874 0.001 22 4 no 0.027 0 0
1 101 LEU QB 8 no 100.0 99.9 6.051 6.057 0.006 13 4 no 0.071 0 0
1 101 LEU QD 3 no 100.0 100.0 15.574 15.574 0.000 17 4 no 0.006 0 0
1 102 VAL QG 2 no 100.0 100.0 5.340 5.340 0.000 20 1 no 0.021 0 0
1 104 PHE QB 4 no 100.0 99.9 3.070 3.072 0.002 15 4 no 0.048 0 0
1 105 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 109 SER QB 98 no 15.0 100.0 0.049 0.049 0.000 1 0 no 0.000 0 0
1 110 VAL QG 25 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.193 0 0
1 111 CYS QB 30 no 100.0 18.8 0.000 0.000 0.000 6 0 no 0.019 0 0
1 112 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QB 5 no 100.0 100.0 4.366 4.366 0.000 14 2 no 0.008 0 0
1 113 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 114 ASN QB 19 no 100.0 99.9 2.316 2.318 0.002 10 3 no 0.193 0 0
1 114 ASN QD 97 no 100.0 100.0 1.302 1.302 0.000 1 0 no 0.001 0 0
1 115 VAL QG 6 no 100.0 100.0 7.004 7.004 0.000 14 3 no 0.049 0 0
1 116 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 125 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 VAL QG 26 no 100.0 100.0 4.584 4.584 0.000 7 0 no 0.007 0 0
1 134 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 136 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 141 LEU QD 96 no 10.0 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 142 TRP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 145 VAL QG 68 no 35.0 100.0 1.159 1.159 0.000 3 0 no 0.004 0 0
1 146 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 147 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 148 CYS QB 64 no 85.0 100.0 0.926 0.926 0.000 4 1 no 0.001 0 0
1 149 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 150 PHE QB 47 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 GLY QA 74 no 100.0 100.0 4.434 4.434 0.000 3 1 no 0.001 0 0
1 155 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 156 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 LEU QB 73 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.001 0 0
1 158 GLN QG 72 no 65.0 100.0 0.485 0.485 0.000 3 1 no 0.001 0 0
1 159 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 LEU QB 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 160 LEU QD 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0
1 161 PHE QB 43 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.158 0 0
1 162 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 163 ASN QB 77 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 164 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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