NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378435 |
1ha8   |
4979 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ha8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 19.2
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 9.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.197
_Stereo_assign_list.Total_e_high_states 98.703
_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 GLY QA 42 no 65.0 0.2 0.000 0.057 0.057 3 0 no 0.785 0 1
1 2 GLU QG 25 yes 100.0 96.8 0.322 0.332 0.011 7 1 no 0.096 0 0
1 3 CYS QB 41 no 95.0 92.1 0.546 0.593 0.047 4 1 no 0.893 0 1
1 4 GLU QB 37 no 100.0 100.0 0.071 0.071 0.000 5 2 no 0.282 0 0
1 4 GLU QG 19 yes 100.0 97.9 0.622 0.635 0.013 9 2 no 0.128 0 0
1 5 GLN QB 24 no 95.0 97.1 0.310 0.319 0.009 7 0 no 0.269 0 0
1 5 GLN QE 40 no 90.0 94.0 0.017 0.018 0.001 4 0 no 0.080 0 0
1 6 CYS QB 5 no 100.0 99.8 2.690 2.696 0.006 15 7 no 0.091 0 0
1 7 PHE QB 33 no 100.0 100.0 0.222 0.222 0.000 5 0 no 0.000 0 0
1 9 ASP QB 29 no 55.0 27.4 0.033 0.121 0.088 6 0 no 0.884 0 2
1 10 GLY QA 51 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.079 0 0
1 11 GLY QA 28 yes 100.0 99.8 0.454 0.454 0.001 6 0 no 0.076 0 0
1 12 ASP QB 27 yes 90.0 86.3 0.842 0.976 0.134 6 0 yes 1.252 2 2
1 13 CYS QB 31 no 50.0 26.3 0.505 1.920 1.415 6 2 no 0.888 0 11
1 16 CYS QB 6 no 100.0 99.9 2.773 2.777 0.004 14 3 no 0.100 0 0
1 18 ASN QB 15 no 100.0 99.4 1.740 1.751 0.010 10 5 no 0.101 0 0
1 18 ASN QD 48 no 100.0 99.8 0.356 0.357 0.001 2 2 no 0.091 0 0
1 19 ASN QB 30 yes 100.0 99.5 1.560 1.568 0.008 6 1 no 0.100 0 0
1 19 ASN QD 52 no 35.0 100.0 0.051 0.051 0.000 1 1 no 0.000 0 0
1 20 GLY QA 20 yes 100.0 98.7 0.885 0.897 0.012 8 0 no 0.096 0 0
1 22 GLY QA 16 yes 100.0 99.5 0.319 0.320 0.001 10 8 no 0.073 0 0
1 23 PRO QB 14 no 100.0 97.1 4.707 4.848 0.141 10 5 no 0.092 0 0
1 23 PRO QD 23 no 100.0 98.5 0.669 0.679 0.010 8 4 no 0.089 0 0
1 23 PRO QG 10 no 90.0 92.6 0.262 0.283 0.021 12 8 no 0.077 0 0
1 26 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 CYS QB 8 no 100.0 99.2 1.132 1.141 0.010 14 7 no 0.093 0 0
1 28 LEU QB 3 no 100.0 99.8 3.511 3.518 0.006 19 5 no 0.121 0 0
1 28 LEU QD 2 no 60.0 24.7 0.486 1.967 1.481 33 10 yes 1.074 5 50
1 30 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TYR QB 13 no 100.0 99.2 2.063 2.080 0.017 10 4 no 0.110 0 0
1 32 PRO QB 50 no 100.0 100.0 0.654 0.654 0.000 1 0 no 0.000 0 0
1 32 PRO QG 45 no 100.0 97.7 0.246 0.252 0.006 2 0 no 0.098 0 0
1 34 GLY QA 26 yes 100.0 99.6 1.369 1.374 0.005 7 5 no 0.082 0 0
1 35 CYS QB 22 yes 100.0 76.6 3.047 3.975 0.929 8 1 yes 1.557 9 10
1 36 SER QB 36 no 55.0 43.8 0.421 0.961 0.540 5 1 yes 1.199 8 10
1 37 ASN QB 11 no 100.0 44.2 1.062 2.402 1.340 11 7 no 0.099 0 0
1 37 ASN QD 38 no 100.0 99.1 0.665 0.671 0.006 5 3 no 0.087 0 0
1 38 SER QB 32 no 90.0 71.6 0.029 0.041 0.012 5 0 no 0.401 0 0
1 39 ASP QB 35 no 85.0 99.5 0.588 0.592 0.003 5 1 no 0.087 0 0
1 40 CYS QB 7 no 100.0 99.7 5.783 5.799 0.016 14 6 no 0.102 0 0
1 43 PHE QB 9 no 100.0 99.6 3.591 3.604 0.014 12 0 no 0.107 0 0
1 44 LEU QB 4 no 100.0 99.6 3.685 3.701 0.016 15 5 no 0.096 0 0
1 44 LEU QD 1 no 100.0 99.9 34.387 34.433 0.046 40 17 no 0.120 0 0
1 45 SER QB 17 no 80.0 61.1 0.050 0.082 0.032 9 0 no 0.397 0 0
1 46 GLN QB 21 no 100.0 99.7 1.797 1.802 0.005 8 1 no 0.084 0 0
1 46 GLN QE 44 no 85.0 73.0 0.065 0.089 0.024 2 0 no 0.562 0 6
1 46 GLN QG 34 no 50.0 74.7 0.028 0.038 0.010 5 1 no 0.473 0 0
1 47 CYS QB 12 no 50.0 18.8 0.620 3.301 2.681 10 2 yes 2.259 22 31
1 48 TYR QB 18 no 100.0 99.8 1.537 1.540 0.003 9 2 no 0.085 0 0
1 49 GLY QA 49 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.129 0 0
1 50 GLY QA 39 yes 100.0 99.9 2.695 2.699 0.003 4 0 no 0.084 0 0
1 51 CYS QB 43 no 95.0 95.9 0.030 0.032 0.001 2 0 no 0.268 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 3:22:02 PM GMT (wattos1)