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 |
|
|
392172 |
1ppx   |
5866 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ppx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 0.304
_Stereo_assign_list.Total_e_high_states 35.016
_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 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 4 LEU QD 85 no 100.0 100.0 2.057 2.057 0.000 3 0 no 0.034 0 0
1 5 GLN QB 9 no 100.0 0.0 0.000 0.004 0.004 15 4 no 0.078 0 0
1 5 GLN QG 56 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.071 0 0
1 8 VAL QG 4 no 100.0 99.9 4.954 4.958 0.004 20 8 no 0.108 0 0
1 9 GLY QA 57 no 100.0 82.6 0.004 0.005 0.001 6 2 no 0.108 0 0
1 12 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QG 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.077 0 0
1 13 ASN QB 34 no 0.0 0.0 0.000 0.028 0.028 8 0 no 0.209 0 0
1 14 GLU QB 84 no 100.0 99.2 1.212 1.221 0.009 3 0 no 0.148 0 0
1 15 ASN QB 33 no 100.0 99.9 0.143 0.143 0.000 8 0 no 0.043 0 0
1 16 ASN QB 55 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.050 0 0
1 17 GLU QB 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 23 ARG QB 101 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.126 0 0
1 26 ASP QB 81 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 31 ASN QB 80 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.089 0 0
1 33 LEU QB 26 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.071 0 0
1 33 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 34 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 PRO QB 19 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.050 0 0
1 37 GLY QA 12 no 100.0 98.4 2.067 2.100 0.033 14 6 no 0.187 0 0
1 38 GLY QA 61 no 100.0 99.9 2.324 2.326 0.003 5 0 no 0.089 0 0
1 39 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 41 GLU QB 18 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.072 0 0
1 41 GLU QG 32 no 100.0 50.5 0.017 0.033 0.016 8 0 no 0.154 0 0
1 43 GLY QA 78 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.176 0 0
1 46 PRO QB 53 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.058 0 0
1 46 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 50 VAL QG 1 no 100.0 99.5 3.184 3.199 0.015 25 4 no 0.153 0 0
1 51 VAL QG 6 no 100.0 100.0 1.193 1.194 0.000 18 1 no 0.027 0 0
1 54 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 LEU QD 3 no 100.0 99.9 7.519 7.527 0.008 21 10 no 0.132 0 0
1 55 GLN QB 52 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 56 GLU QB 15 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.107 0 0
1 58 VAL QG 5 no 5.0 55.3 0.002 0.003 0.002 19 4 no 0.103 0 0
1 59 GLY QA 17 no 30.0 45.5 0.005 0.010 0.006 12 4 no 0.194 0 0
1 62 PRO QB 65 no 100.0 0.0 0.000 0.002 0.002 5 4 no 0.162 0 0
1 62 PRO QD 64 no 5.0 0.2 0.000 0.012 0.012 5 3 no 0.158 0 0
1 62 PRO QG 86 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.028 0 0
1 63 GLN QG 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 64 HIS QB 13 no 15.0 61.0 0.054 0.089 0.035 14 7 no 0.188 0 0
1 65 PHE QB 16 no 95.0 40.3 0.004 0.011 0.006 12 4 no 0.223 0 0
1 67 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 25 no 100.0 100.0 0.658 0.658 0.000 10 0 no 0.026 0 0
1 68 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 71 LEU QD 7 no 15.0 99.9 0.017 0.017 0.000 17 1 no 0.008 0 0
1 73 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 74 GLU QG 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0
1 75 PHE QB 50 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.088 0 0
1 76 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 PRO QD 49 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.122 0 0
1 76 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 80 ILE QG 60 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 82 LEU QD 8 no 100.0 99.9 0.549 0.550 0.001 15 2 no 0.044 0 0
1 83 TRP QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 84 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 85 TRP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LEU QD 59 no 90.0 100.0 0.246 0.246 0.000 5 0 no 0.000 0 0
1 87 VAL QG 21 no 95.0 95.4 0.399 0.418 0.019 11 2 no 0.223 0 0
1 90 TRP QB 30 no 100.0 100.0 0.456 0.456 0.000 8 0 no 0.000 0 0
1 92 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 93 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 94 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 94 PRO QD 70 no 100.0 99.9 0.000 0.000 0.000 4 0 no 0.055 0 0
1 94 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 98 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 99 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 101 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 102 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.021 0 0
1 105 MET QB 29 no 70.0 99.8 0.198 0.199 0.000 8 0 no 0.043 0 0
1 106 SER QB 43 no 70.0 100.0 0.048 0.048 0.000 6 0 no 0.000 0 0
1 109 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.028 0 0
1 110 LEU QB 42 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 110 LEU QD 38 no 85.0 100.0 1.285 1.285 0.000 7 0 no 0.035 0 0
1 111 ASN QB 22 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.045 0 0
1 113 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 114 ASP QB 10 no 100.0 0.0 0.000 0.004 0.004 14 0 no 0.081 0 0
1 115 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ASN QB 11 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.070 0 0
1 120 GLU QB 40 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.135 0 0
1 121 PRO QB 62 no 100.0 100.0 2.255 2.256 0.001 5 1 no 0.059 0 0
1 121 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 122 VAL QG 2 no 100.0 99.9 1.985 1.986 0.002 22 4 no 0.071 0 0
1 126 LEU QD 28 no 95.0 100.0 0.347 0.348 0.000 8 0 no 0.025 0 0
1 127 LYS QB 67 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.164 0 0
1 127 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 128 ARG QB 27 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.025 0 0
1 128 ARG QG 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0
1 129 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 LEU QD 63 no 85.0 100.0 1.528 1.529 0.000 5 2 no 0.028 0 0
stop_
save_
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