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 |
|
|
499506 |
2kzh   |
17005 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_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 0.146
_Stereo_assign_list.Total_e_high_states 100.617
_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 3 GLU QB 107 no 10.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 5 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 9 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 9 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 11 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 11 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 32 no 100.0 99.9 5.044 5.047 0.003 11 3 no 0.104 0 0
1 13 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 13 GLN QE 85 no 0.0 0.0 0.000 0.003 0.003 4 4 no 0.104 0 0
1 14 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.018 0 0
1 16 LYS QB 48 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.045 0 0
1 16 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 19 TYR QB 8 no 100.0 99.9 4.313 4.318 0.005 23 4 no 0.088 0 0
1 20 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.063 0 0
1 24 ILE QG 59 no 100.0 99.9 2.231 2.233 0.002 6 0 no 0.079 0 0
1 25 TYR QB 34 no 100.0 100.0 2.001 2.002 0.001 11 4 no 0.069 0 0
1 26 GLY QA 77 no 100.0 100.0 2.566 2.566 0.001 4 0 no 0.053 0 0
1 27 GLY QA 70 no 100.0 100.0 2.159 2.159 0.000 5 1 no 0.016 0 0
1 28 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 28 LEU QD 20 no 40.0 90.8 0.059 0.065 0.006 15 3 no 0.125 0 0
1 29 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 30 PHE QB 78 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.093 0 0
1 31 VAL QG 72 no 15.0 100.0 0.001 0.001 0.000 5 3 no 0.000 0 0
1 35 PRO QG 106 no 20.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 36 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 37 CYS QB 44 no 100.0 100.0 0.350 0.350 0.000 8 2 no 0.002 0 0
1 38 VAL QG 6 no 100.0 100.0 4.142 4.143 0.001 30 12 no 0.044 0 0
1 39 ASN QB 14 no 100.0 99.8 2.978 2.984 0.006 17 1 no 0.219 0 0
1 39 ASN QD 3 no 100.0 99.7 2.603 2.611 0.008 37 18 no 0.219 0 0
1 40 VAL QG 12 no 45.0 96.8 0.012 0.013 0.000 21 10 no 0.064 0 0
1 41 GLU QB 24 no 100.0 99.6 1.939 1.946 0.007 14 7 no 0.098 0 0
1 41 GLU QG 57 no 10.0 52.3 0.002 0.003 0.002 7 4 no 0.102 0 0
1 42 GLN QB 9 no 100.0 99.9 5.255 5.261 0.006 23 15 no 0.113 0 0
1 42 GLN QE 1 no 100.0 99.6 2.776 2.786 0.010 39 22 no 0.135 0 0
1 42 GLN QG 37 no 100.0 0.0 0.000 0.001 0.001 11 6 no 0.048 0 0
1 44 GLN QB 49 no 75.0 99.4 0.409 0.412 0.003 8 5 no 0.102 0 0
1 44 GLN QE 4 no 100.0 99.7 3.374 3.383 0.009 33 7 no 0.134 0 0
1 44 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 45 GLU QB 90 no 75.0 97.6 0.166 0.170 0.004 3 3 no 0.113 0 0
1 46 VAL QG 36 no 25.0 74.3 0.014 0.018 0.005 11 6 no 0.113 0 0
1 47 MET QG 89 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 51 PRO QB 104 no 100.0 100.0 0.931 0.931 0.000 1 0 no 0.032 0 0
1 52 LEU QB 16 no 100.0 99.9 5.399 5.402 0.003 17 2 no 0.059 0 0
1 53 GLN QB 27 no 95.0 97.3 0.000 0.000 0.000 13 9 no 0.038 0 0
1 53 GLN QE 11 no 40.0 88.4 0.004 0.005 0.001 21 7 no 0.042 0 0
1 54 TYR QB 46 no 100.0 100.0 1.368 1.368 0.000 8 3 no 0.054 0 0
1 55 VAL QG 21 no 100.0 100.0 0.814 0.814 0.000 15 4 no 0.015 0 0
1 56 GLY QA 22 no 100.0 99.9 5.377 5.383 0.006 14 1 no 0.111 0 0
1 57 VAL QG 84 no 5.0 99.9 0.015 0.015 0.000 4 4 no 0.018 0 0
1 58 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 61 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.030 0 0
1 66 VAL QG 13 no 5.0 100.0 0.001 0.001 0.000 18 5 no 0.000 0 0
1 67 VAL QG 26 no 100.0 100.0 0.170 0.170 0.000 13 6 no 0.000 0 0
1 68 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 LYS QB 31 no 100.0 100.0 2.151 2.151 0.000 11 2 no 0.022 0 0
1 69 LYS QG 19 no 100.0 100.0 6.474 6.474 0.000 16 6 no 0.030 0 0
1 71 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 72 VAL QG 7 no 100.0 100.0 9.101 9.103 0.002 24 6 no 0.054 0 0
1 73 LEU QB 47 no 5.0 100.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 LEU QB 17 no 100.0 100.0 2.600 2.600 0.000 17 3 no 0.055 0 0
1 78 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 79 GLN QB 33 no 100.0 99.5 2.038 2.048 0.010 11 4 no 0.118 0 0
1 79 GLN QE 38 no 90.0 25.5 0.000 0.000 0.000 11 8 no 0.042 0 0
1 84 GLU QB 62 no 10.0 100.0 0.006 0.006 0.000 6 2 no 0.000 0 0
1 85 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QG 69 no 0.0 0.0 0.000 0.002 0.002 5 1 no 0.073 0 0
1 86 GLN QB 45 no 100.0 0.0 0.000 0.003 0.003 8 3 no 0.078 0 0
1 86 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 87 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 88 TYR QB 51 no 10.0 100.0 0.001 0.001 0.000 7 1 no 0.000 0 0
1 89 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 90 ASP QB 50 no 100.0 99.6 0.471 0.473 0.002 7 1 no 0.072 0 0
1 92 LEU QB 10 no 100.0 100.0 3.069 3.069 0.000 21 6 no 0.035 0 0
1 92 LEU QD 2 no 100.0 100.0 9.301 9.305 0.004 38 14 no 0.073 0 0
1 93 ARG QB 96 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.032 0 0
1 93 ARG QD 28 no 90.0 0.9 0.000 0.005 0.004 12 3 no 0.123 0 0
1 94 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.077 0 0
1 97 PRO QB 15 no 100.0 100.0 3.363 3.364 0.000 17 2 no 0.038 0 0
1 97 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 99 HIS QB 42 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.075 0 0
1 100 VAL QG 18 no 95.0 91.8 0.158 0.172 0.014 16 6 no 0.141 0 0
1 102 ILE QG 81 no 5.0 94.3 0.001 0.001 0.000 4 3 no 0.032 0 0
1 103 TRP QB 43 no 100.0 99.9 0.828 0.828 0.000 8 1 no 0.048 0 0
1 104 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 106 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 106 LEU QD 29 no 55.0 99.5 0.133 0.134 0.001 12 4 no 0.054 0 0
1 108 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 GLU QB 25 no 100.0 99.2 0.296 0.299 0.003 13 6 no 0.111 0 0
1 116 GLU QG 68 no 10.0 99.8 0.003 0.003 0.000 6 4 no 0.012 0 0
1 117 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 118 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 118 GLN QE 52 no 100.0 100.0 1.495 1.495 0.000 7 2 no 0.037 0 0
1 118 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 119 HIS QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 VAL QG 5 no 100.0 100.0 1.740 1.741 0.000 30 8 no 0.049 0 0
1 121 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.006 0 0
1 122 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0
1 122 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 123 TYR QB 82 no 50.0 99.3 0.055 0.055 0.000 4 4 no 0.054 0 0
1 125 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 126 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 127 ASN QD 41 no 100.0 99.7 0.709 0.711 0.002 9 3 no 0.101 0 0
1 129 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 129 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
stop_
save_
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