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 |
|
|
650661 |
6twe   |
19984 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6twe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.9
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.398
_Stereo_assign_list.Total_e_high_states 6.629
_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 5 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 CYS QB 13 no 90.0 99.6 0.394 0.395 0.002 5 0 no 0.126 0 0
1 15 SER QB 4 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 18 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PHE QB 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
1 23 LEU QB 97 no 50.0 38.3 0.074 0.193 0.119 2 0 no 0.799 0 6
1 24 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.086 0 0
1 26 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 TYR QB 36 no 100.0 100.0 0.165 0.165 0.000 4 0 no 0.000 0 0
1 32 PRO QB 105 no 100.0 100.0 0.104 0.104 0.000 1 0 no 0.005 0 0
1 33 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 12 no 55.0 2.0 0.006 0.302 0.296 5 0 yes 1.396 2 5
1 35 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 35 no 100.0 92.8 0.157 0.170 0.012 4 0 no 0.250 0 0
1 38 LYS QB 11 no 100.0 96.3 0.348 0.361 0.013 5 0 no 0.290 0 0
1 39 LYS QB 34 yes 85.0 84.6 0.177 0.209 0.032 4 0 no 0.742 0 1
1 45 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 49 no 85.0 92.5 0.028 0.030 0.002 3 0 no 0.377 0 0
1 49 GLY QA 33 no 40.0 55.6 0.344 0.618 0.275 4 0 yes 1.382 2 5
1 56 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QB 5 no 80.0 79.5 0.389 0.489 0.100 6 1 no 0.580 0 1
1 57 LEU QD 102 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 59 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 47 no 70.0 100.0 0.013 0.013 0.000 3 0 no 0.000 0 0
1 63 ASP QB 32 no 30.0 100.0 0.019 0.019 0.000 4 0 no 0.000 0 0
1 67 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 68 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ARG QB 1 no 60.0 6.7 0.023 0.347 0.324 7 0 no 0.807 0 3
1 70 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 46 no 75.0 92.5 0.263 0.284 0.021 3 0 no 0.618 0 1
1 75 MET QB 87 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.142 0 0
1 77 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QB 85 no 50.0 29.9 0.046 0.154 0.108 2 0 no 0.672 0 5
1 80 HIS QB 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 82 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 SER QB 10 no 100.0 100.0 0.051 0.051 0.000 5 0 no 0.365 0 0
1 94 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLN QG 82 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.165 0 0
1 96 HIS QB 26 no 85.0 63.9 0.038 0.059 0.021 4 0 no 0.384 0 0
1 97 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 TYR QB 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 102 LYS QB 104 no 95.0 80.4 0.016 0.020 0.004 1 0 no 0.486 0 0
1 104 TRP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 107 ASP QB 9 no 90.0 94.5 0.032 0.034 0.002 5 0 no 0.147 0 0
1 108 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 PRO QB 103 no 90.0 77.5 0.447 0.576 0.129 1 0 no 0.695 0 3
1 109 PRO QD 45 yes 80.0 43.9 0.121 0.275 0.154 3 0 yes 1.034 1 4
1 110 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 ARG QB 24 no 80.0 62.3 0.540 0.866 0.327 4 0 yes 1.316 2 6
1 112 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ASP QB 8 no 90.0 72.5 0.004 0.006 0.002 5 0 no 0.199 0 0
1 117 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASP QB 7 no 85.0 92.3 0.044 0.047 0.004 5 0 no 0.590 0 2
1 125 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LEU QB 23 no 30.0 100.0 0.035 0.035 0.000 4 0 no 0.000 0 0
1 133 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 HIS QB 22 no 70.0 29.5 0.162 0.548 0.386 4 0 yes 1.734 1 7
1 135 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 141 ASP QB 6 no 100.0 100.0 0.145 0.145 0.000 5 0 no 0.000 0 0
1 142 ARG QB 3 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 143 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 LEU QD 2 no 0.0 0.0 0.000 0.025 0.025 6 0 no 0.363 0 0
1 145 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 152 TRP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 GLU QB 17 no 70.0 76.1 0.030 0.039 0.009 4 0 no 0.224 0 0
1 159 ASN QB 56 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.127 0 0
1 161 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 163 GLN QB 15 no 95.0 99.3 0.004 0.004 0.000 4 0 no 0.219 0 0
1 164 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 172 LYS QB 44 no 60.0 49.9 0.015 0.030 0.015 3 0 no 0.279 0 0
stop_
save_
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