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 |
|
|
641257 |
6ofa   |
30597 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ofa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 17.0
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 64.2
_Stereo_assign_list.Model_count 50
_Stereo_assign_list.Total_e_low_states 58.122
_Stereo_assign_list.Total_e_high_states 164.246
_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 2 SER QB 38 no 56.0 62.0 0.616 0.995 0.378 18 1 yes 1.025 1 7
1 3 PRO QB 28 yes 100.0 63.0 0.438 0.695 0.257 28 14 no 0.381 0 0
1 3 PRO QD 25 no 100.0 47.3 0.824 1.743 0.919 30 18 no 0.486 0 0
1 3 PRO QG 33 no 100.0 61.4 1.722 2.806 1.084 26 16 no 0.486 0 0
1 4 GLN QB 48 no 62.0 61.3 0.307 0.500 0.194 5 0 yes 0.841 0 35
1 4 GLN QE 52 yes 100.0 100.0 0.242 0.242 0.000 2 1 no 0.006 0 0
1 4 GLN QG 47 no 54.0 30.0 0.164 0.548 0.384 5 0 yes 1.463 6 26
1 5 GLN QB 45 no 58.0 14.3 0.068 0.479 0.411 9 1 yes 0.719 0 33
1 5 GLN QE 46 no 100.0 98.0 1.137 1.161 0.023 6 0 no 0.543 0 3
1 5 GLN QG 50 no 66.0 39.5 0.107 0.271 0.164 4 0 no 0.489 0 0
1 7 LYS QB 29 no 98.0 74.9 1.495 1.996 0.501 27 5 no 0.627 0 7
1 7 LYS QD 44 no 62.0 17.1 0.148 0.862 0.714 12 12 yes 0.805 0 54
1 7 LYS QE 40 no 60.0 29.6 0.422 1.427 1.005 16 16 no 0.918 0 102
1 7 LYS QG 34 yes 96.0 12.4 0.220 1.768 1.548 23 13 yes 0.813 0 113
1 8 TYR QB 13 yes 100.0 37.4 0.243 0.649 0.406 40 0 no 0.461 0 0
1 9 CYS QB 6 no 100.0 72.7 6.422 8.831 2.410 52 11 yes 1.063 1 3
1 10 TYR QB 12 no 100.0 87.8 0.950 1.081 0.131 40 0 no 0.251 0 0
1 11 GLU QB 20 no 36.0 13.5 0.226 1.673 1.446 33 6 yes 1.264 2 82
1 11 GLU QG 41 no 90.0 33.6 0.271 0.805 0.534 15 6 yes 0.709 0 132
1 12 GLN QB 23 yes 94.0 74.4 2.755 3.704 0.949 31 9 yes 3.334 9 36
1 12 GLN QE 43 no 74.0 11.9 0.146 1.225 1.079 12 12 yes 1.349 56 247
1 12 GLN QG 19 no 98.0 93.9 5.460 5.813 0.353 34 7 yes 1.112 1 8
1 13 CYS QB 8 no 78.0 43.8 2.947 6.733 3.786 45 11 yes 2.625 15 186
1 14 ASN QB 42 no 80.0 22.9 0.268 1.171 0.903 13 2 yes 1.279 1 8
1 14 ASN QD 49 no 100.0 57.9 0.385 0.664 0.280 4 0 yes 0.733 0 26
1 15 VAL QG 16 no 100.0 64.4 1.654 2.566 0.912 36 5 yes 2.060 12 52
1 16 ASN QB 24 yes 96.0 46.2 1.542 3.336 1.795 31 19 yes 1.514 2 137
1 16 ASN QD 39 no 96.0 70.7 2.037 2.880 0.843 17 17 yes 1.723 2 35
1 17 LYS QB 32 no 50.0 22.4 0.127 0.566 0.440 26 8 no 0.822 0 22
1 17 LYS QD 36 no 72.0 7.6 0.125 1.637 1.512 21 9 yes 0.961 0 150
1 17 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 VAL QG 1 no 100.0 90.9 42.711 46.963 4.252 68 29 yes 3.155 15 79
1 19 PRO QB 10 no 100.0 64.6 1.759 2.724 0.965 43 17 no 0.471 0 0
1 19 PRO QD 4 yes 100.0 60.7 2.847 4.691 1.844 56 31 yes 1.036 6 31
1 20 PHE QB 22 yes 100.0 91.5 0.982 1.073 0.091 32 0 no 0.218 0 0
1 21 ASP QB 37 no 100.0 25.6 0.027 0.104 0.078 20 0 no 0.264 0 0
1 22 GLN QE 51 no 100.0 47.3 0.001 0.001 0.001 3 3 no 0.634 0 4
1 22 GLN QG 27 no 58.0 70.1 1.715 2.447 0.732 29 4 yes 2.086 27 32
1 23 CYS QB 9 no 26.0 2.7 0.049 1.779 1.730 45 13 yes 1.008 6 145
1 24 TYR QB 5 no 100.0 91.9 1.351 1.470 0.119 52 0 no 0.407 0 0
1 25 GLN QG 30 no 48.0 1.3 0.023 1.798 1.775 26 5 yes 1.368 15 126
1 26 MET QB 31 no 92.0 76.1 1.481 1.947 0.465 26 6 yes 0.924 0 73
1 26 MET QG 35 no 92.0 52.7 1.279 2.429 1.149 22 5 yes 0.729 0 104
1 27 CYS QB 15 no 84.0 50.9 0.928 1.821 0.893 36 4 no 0.814 0 74
1 28 SER QB 21 no 70.0 44.9 0.151 0.337 0.186 32 0 no 0.461 0 0
1 29 PRO QB 18 no 100.0 19.1 0.222 1.165 0.943 35 27 yes 0.810 0 50
1 29 PRO QD 3 no 58.0 2.7 0.051 1.915 1.864 57 32 yes 0.723 0 138
1 29 PRO QG 17 no 100.0 15.3 0.263 1.720 1.457 35 27 yes 0.783 0 200
1 30 LEU QB 14 yes 84.0 6.1 0.135 2.215 2.080 40 19 yes 0.861 0 211
1 30 LEU QD 2 no 88.0 52.5 5.794 11.026 5.233 62 34 yes 2.542 63 155
1 31 GLU QB 7 no 100.0 74.9 10.700 14.282 3.582 51 27 yes 0.747 0 228
1 31 GLU QG 11 no 52.0 5.7 0.069 1.218 1.149 41 19 yes 0.839 0 152
1 32 ARG QB 26 no 50.0 5.2 0.120 2.294 2.174 29 3 yes 0.945 0 186
stop_
save_
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