NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448584 |
2nr2   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nr2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 69.2
_Stereo_assign_list.Model_count 144
_Stereo_assign_list.Total_e_low_states 19.737
_Stereo_assign_list.Total_e_high_states 187.635
_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 1 MET QB 21 no 49.3 6.2 0.025 0.403 0.377 20 17 yes 1.104 1 68
1 2 GLN QE 32 no 16.7 31.2 0.059 0.190 0.130 5 3 yes 1.782 2 26
1 4 PHE QB 20 no 100.0 89.5 2.306 2.576 0.270 20 0 yes 1.023 1 51
1 5 VAL QG 2 no 100.0 97.5 45.731 46.894 1.163 68 30 yes 2.137 54 144
1 17 VAL QG 1 no 100.0 98.4 49.157 49.943 0.785 96 36 yes 1.678 28 118
1 18 GLU QB 27 no 91.7 55.8 0.202 0.362 0.160 14 0 yes 1.064 2 32
1 19 PRO QB 22 no 50.0 31.6 0.165 0.524 0.358 19 1 yes 2.100 18 74
1 20 SER QB 30 no 48.6 3.7 0.005 0.124 0.119 9 0 no 0.907 0 16
1 21 ASP QB 8 no 97.2 78.3 1.777 2.270 0.493 36 22 yes 2.324 14 58
1 25 ASN QD 38 no 85.4 78.3 0.188 0.240 0.052 2 0 no 0.560 0 4
1 26 VAL QG 4 no 100.0 98.8 40.404 40.882 0.478 57 9 yes 1.338 18 89
1 27 LYS QB 11 no 99.3 86.5 1.891 2.187 0.296 31 4 yes 1.777 10 33
1 29 LYS QB 12 no 94.4 91.5 0.942 1.029 0.087 31 16 no 0.867 0 14
1 31 GLN QB 24 no 97.2 79.4 0.519 0.653 0.135 17 0 yes 1.879 4 22
1 31 GLN QE 35 no 91.7 13.0 0.015 0.115 0.100 3 0 yes 1.636 3 15
1 33 LYS QB 26 no 72.9 32.9 0.169 0.515 0.345 15 1 yes 1.965 14 37
1 38 PRO QB 23 no 96.5 87.1 0.792 0.909 0.117 18 3 no 0.716 0 26
1 40 GLN QB 15 no 47.9 29.1 0.176 0.604 0.428 27 0 yes 1.845 31 85
1 40 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QE 29 no 98.6 76.9 0.212 0.276 0.064 10 0 no 0.655 0 5
1 43 LEU QB 16 no 99.3 79.7 1.035 1.299 0.264 27 4 yes 2.041 10 76
1 45 PHE QB 13 no 100.0 83.7 4.324 5.165 0.841 29 1 yes 1.476 14 159
1 49 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 50 LEU QB 6 no 100.0 92.3 1.189 1.288 0.099 39 4 yes 1.046 1 16
1 51 GLU QB 28 no 81.9 43.0 0.345 0.802 0.457 14 1 yes 1.626 17 72
1 52 ASP QB 19 no 94.4 62.2 1.674 2.690 1.016 26 15 yes 2.218 35 125
1 54 ARG QB 17 no 99.3 60.7 1.760 2.898 1.138 27 10 yes 1.017 1 79
1 56 LEU QB 9 no 100.0 95.9 3.067 3.199 0.132 35 1 yes 1.172 1 21
1 58 ASP QB 14 no 36.1 12.7 0.176 1.389 1.213 28 8 yes 2.298 62 164
1 59 TYR QB 5 no 98.6 93.9 0.307 0.327 0.020 39 0 no 0.848 0 2
1 60 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 GLN QB 33 no 85.4 37.7 0.054 0.144 0.090 4 1 no 0.969 0 22
1 62 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 LYS QB 25 no 84.0 10.1 0.112 1.118 1.006 17 3 yes 3.719 41 71
1 64 GLU QB 31 no 86.1 49.3 0.880 1.784 0.905 9 2 yes 3.493 26 48
1 65 SER QB 10 no 88.9 57.5 0.989 1.719 0.730 33 0 yes 1.587 19 126
1 68 HIS QB 18 no 93.1 41.8 0.398 0.953 0.555 26 3 yes 1.368 12 83
1 69 LEU QB 7 no 100.0 97.7 1.142 1.170 0.027 37 5 no 0.668 0 3
1 70 VAL QG 3 no 85.4 51.9 5.712 10.998 5.287 58 4 yes 4.736 199 483
stop_
save_
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