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 |
|
|
413080 |
2ca7   |
6506 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ca7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 42.9
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 58.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 97.956
_Stereo_assign_list.Total_e_high_states 177.930
_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 4 PRO QB 4 no 70.0 12.5 0.224 1.793 1.569 11 3 yes 2.359 8 36
1 4 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 4 PRO QG 56 no 100.0 94.7 0.437 0.461 0.025 1 0 no 0.520 0 1
1 5 SER QB 53 no 85.0 88.3 0.055 0.062 0.007 2 0 no 0.517 0 1
1 6 LEU QB 32 no 45.0 56.5 0.252 0.445 0.194 6 2 no 0.583 0 3
1 6 LEU QD 39 no 45.0 14.6 0.268 1.838 1.570 5 3 yes 1.142 2 16
1 7 CYS QB 17 no 75.0 33.1 3.331 10.054 6.724 8 3 yes 2.343 19 34
1 8 ASP QB 20 no 85.0 43.1 0.985 2.286 1.301 7 0 yes 1.765 12 17
1 10 PRO QB 31 no 45.0 18.9 0.377 1.998 1.621 6 2 yes 1.464 20 22
1 10 PRO QD 33 no 85.0 29.9 3.744 12.513 8.769 6 4 yes 3.526 38 42
1 10 PRO QG 50 yes 100.0 35.3 4.473 12.674 8.201 3 2 yes 5.115 14 14
1 12 ASP QB 16 yes 100.0 93.6 5.322 5.689 0.366 8 2 yes 1.421 1 12
1 14 GLY QA 45 no 95.0 53.7 0.263 0.490 0.227 4 1 no 0.995 0 1
1 16 GLY QA 29 yes 90.0 70.4 0.206 0.293 0.087 6 1 no 0.679 0 2
1 18 LYS QB 26 yes 95.0 45.0 0.356 0.790 0.435 6 0 yes 1.016 1 17
1 20 GLU QB 36 no 70.0 29.6 0.050 0.167 0.118 5 0 no 0.584 0 6
1 20 GLU QG 30 yes 85.0 43.8 0.594 1.357 0.763 6 2 yes 1.090 2 22
1 21 LYS QB 28 no 75.0 21.4 0.135 0.632 0.497 6 1 yes 0.738 0 20
1 22 ARG QB 1 yes 100.0 71.9 2.467 3.433 0.966 14 7 no 0.610 0 3
1 22 ARG QD 2 yes 100.0 77.5 0.809 1.044 0.235 13 7 no 0.814 0 5
1 22 ARG QG 5 yes 95.0 76.9 2.623 3.409 0.786 11 8 yes 2.064 1 3
1 23 ILE QG 25 no 95.0 45.3 0.248 0.547 0.299 6 0 no 0.792 0 9
1 24 TYR QB 7 no 100.0 39.4 8.606 21.827 13.221 10 1 yes 3.751 23 25
1 25 TYR QB 22 yes 100.0 88.1 0.598 0.679 0.081 7 1 no 0.320 0 0
1 26 ASN QB 23 yes 100.0 96.2 3.304 3.433 0.129 7 2 no 0.573 0 3
1 29 ARG QB 15 yes 100.0 73.0 8.006 10.970 2.964 8 2 no 0.573 0 3
1 29 ARG QG 52 no 65.0 39.5 0.396 1.003 0.607 2 0 yes 1.031 1 30
1 30 LYS QB 38 no 100.0 88.1 0.003 0.003 0.000 5 1 no 0.035 0 0
1 30 LYS QG 44 no 80.0 9.6 0.082 0.856 0.774 4 1 yes 1.092 1 24
1 32 CYS QB 21 yes 85.0 61.5 0.376 0.612 0.236 7 1 no 0.793 0 4
1 34 ARG QB 37 yes 100.0 20.1 2.657 13.195 10.538 5 1 yes 3.133 20 20
1 34 ARG QG 35 yes 90.0 53.1 0.648 1.222 0.573 5 0 yes 1.637 5 11
1 35 PHE QB 24 no 70.0 20.2 0.069 0.340 0.272 6 0 yes 1.729 1 2
1 36 ASP QB 42 yes 100.0 54.8 0.403 0.737 0.333 4 0 yes 0.767 0 11
1 37 TYR QB 11 yes 100.0 66.3 0.420 0.633 0.213 9 4 no 0.275 0 0
1 39 GLY QA 55 no 85.0 84.2 0.007 0.008 0.001 1 0 no 0.204 0 0
1 40 GLN QB 27 yes 100.0 72.3 0.106 0.147 0.041 6 1 no 0.325 0 0
1 40 GLN QG 46 no 50.0 37.3 0.108 0.290 0.182 4 2 yes 1.083 1 5
1 41 GLY QA 51 no 100.0 100.0 0.150 0.150 0.000 2 0 no 0.000 0 0
1 42 GLY QA 49 no 90.0 89.5 0.975 1.089 0.114 3 1 no 0.557 0 2
1 44 GLU QB 41 yes 80.0 72.8 0.285 0.391 0.106 4 0 no 0.792 0 4
1 45 ASN QB 34 no 50.0 97.8 0.498 0.509 0.011 5 0 no 0.454 0 0
1 46 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 PHE QB 6 yes 100.0 70.8 2.807 3.964 1.157 10 0 yes 1.112 3 38
1 48 ARG QB 10 no 100.0 66.2 1.641 2.478 0.837 9 2 yes 1.000 2 24
1 49 ARG QB 9 no 70.0 11.3 0.512 4.541 4.029 9 2 yes 2.728 25 39
1 51 TYR QB 18 no 65.0 2.3 0.195 8.511 8.316 8 5 yes 3.519 31 56
1 52 ASP QB 3 yes 85.0 68.4 1.245 1.822 0.576 12 3 yes 1.050 2 15
1 53 CYS QB 13 no 50.0 18.2 0.370 2.035 1.664 8 0 yes 1.842 14 18
1 54 GLN QB 14 yes 100.0 89.3 5.868 6.568 0.700 8 2 yes 1.099 1 8
1 55 ARG QB 43 no 100.0 72.5 1.147 1.581 0.434 4 1 yes 1.352 1 13
1 55 ARG QD 47 no 90.0 46.4 4.271 9.195 4.924 4 3 yes 2.575 5 19
1 55 ARG QG 48 yes 100.0 48.7 1.970 4.043 2.073 3 0 yes 1.560 15 39
1 57 CYS QB 8 yes 75.0 19.4 1.555 8.010 6.455 10 4 yes 3.172 30 41
1 58 LEU QB 12 yes 95.0 35.3 0.711 2.015 1.304 8 0 yes 3.147 5 10
1 59 TYR QB 19 no 85.0 89.4 2.767 3.096 0.329 7 0 yes 1.609 2 5
stop_
save_
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