NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
610486 |
2n98   |
25886 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n98
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 30
_Stereo_assign_list.Total_e_low_states 3.559
_Stereo_assign_list.Total_e_high_states 150.401
_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 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASP QB 91 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.315 0 0
1 6 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 LEU QD 58 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.298 0 0
1 7 SER QB 90 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.410 0 0
1 10 PRO QB 77 no 100.0 0.0 0.000 0.041 0.041 4 4 no 0.368 0 0
1 10 PRO QD 15 no 100.0 96.7 2.178 2.252 0.074 14 4 no 0.720 0 4
1 12 LEU QB 25 no 100.0 100.0 0.864 0.864 0.000 11 3 no 0.022 0 0
1 12 LEU QD 42 no 100.0 99.8 0.921 0.923 0.001 8 2 no 0.182 0 0
1 13 ASP QB 46 no 100.0 99.8 0.214 0.214 0.001 8 4 no 0.093 0 0
1 14 SER QB 76 no 93.3 70.5 0.286 0.406 0.120 4 4 no 0.686 0 2
1 15 LEU QB 34 no 100.0 89.4 1.030 1.152 0.122 10 8 no 0.554 0 2
1 15 LEU QD 16 no 0.0 0.0 0.000 0.041 0.041 14 8 no 0.368 0 0
1 16 ARG QB 52 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.150 0 0
1 16 ARG QD 19 no 100.0 0.0 0.000 0.049 0.049 12 4 no 0.262 0 0
1 16 ARG QG 69 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.169 0 0
1 17 VAL QG 8 no 100.0 97.9 7.746 7.910 0.164 18 12 no 0.686 0 2
1 18 TRP QB 28 no 100.0 100.0 0.482 0.482 0.000 10 0 no 0.000 0 0
1 19 LEU QB 17 no 100.0 100.0 2.370 2.370 0.000 12 2 no 0.000 0 0
1 19 LEU QD 4 no 100.0 98.7 11.873 12.026 0.152 22 3 no 0.465 0 0
1 20 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 CYS QB 37 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.235 0 0
1 23 VAL QG 3 no 100.0 100.0 9.888 9.891 0.003 22 2 no 0.199 0 0
1 25 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 26 HIS QB 53 no 100.0 0.0 0.000 0.030 0.030 6 2 no 0.401 0 0
1 27 LEU QB 32 no 100.0 99.4 4.912 4.943 0.031 10 5 no 0.401 0 0
1 27 LEU QD 5 no 100.0 98.1 3.471 3.538 0.067 21 6 no 0.414 0 0
1 28 GLY QA 70 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.241 0 0
1 29 LEU QB 23 no 100.0 99.5 0.380 0.382 0.002 11 2 no 0.211 0 0
1 29 LEU QD 31 no 100.0 99.8 1.694 1.697 0.003 10 4 no 0.211 0 0
1 30 ASP QB 50 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.227 0 0
1 34 ILE QG 27 no 100.0 99.7 1.584 1.589 0.005 10 0 no 0.322 0 0
1 38 LEU QB 57 no 100.0 0.0 0.000 0.053 0.053 6 4 no 0.259 0 0
1 38 LEU QD 22 no 100.0 0.0 0.000 0.057 0.057 12 8 no 0.259 0 0
1 39 PRO QD 67 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.162 0 0
1 39 PRO QG 26 no 100.0 99.7 5.088 5.105 0.017 10 0 no 0.373 0 0
1 40 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 LEU QD 20 no 0.0 0.0 0.000 0.093 0.093 12 6 no 0.651 0 1
1 42 SER QB 74 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.155 0 0
1 43 TYR QB 21 no 100.0 90.9 0.540 0.594 0.054 12 7 no 0.320 0 0
1 43 TYR QE 93 no 40.0 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 45 LEU QB 35 no 100.0 99.9 0.725 0.726 0.001 9 4 no 0.101 0 0
1 45 LEU QD 1 no 100.0 98.4 13.308 13.522 0.214 36 11 no 0.651 0 1
1 46 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 48 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 TYR QB 14 no 100.0 98.0 2.554 2.606 0.052 14 3 no 0.396 0 0
1 51 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 51 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 52 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 57 LEU QB 29 no 100.0 99.0 2.870 2.900 0.030 10 2 no 0.509 0 1
1 57 LEU QD 41 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.124 0 0
1 58 GLU QB 47 no 100.0 90.6 1.483 1.636 0.154 8 8 no 0.388 0 0
1 58 GLU QG 30 no 90.0 94.0 0.779 0.829 0.049 10 4 no 0.501 0 1
1 59 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 HIS QB 18 no 13.3 6.4 0.008 0.133 0.125 12 4 no 0.879 0 5
1 61 LEU QB 33 no 0.0 0.0 0.000 0.031 0.031 10 8 no 0.476 0 0
1 61 LEU QD 7 no 93.3 84.7 1.007 1.190 0.183 18 8 no 0.879 0 5
1 62 ASP QB 73 no 100.0 63.3 0.429 0.677 0.248 4 4 no 0.613 0 6
1 63 VAL QG 13 no 100.0 94.6 7.400 7.825 0.425 16 12 no 0.613 0 6
1 65 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 LEU QD 12 no 86.7 93.9 0.798 0.849 0.051 16 12 no 0.501 0 1
1 66 ASP QB 56 no 100.0 84.0 0.800 0.952 0.152 6 4 no 0.713 0 4
1 67 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 LEU QD 10 no 100.0 83.2 0.831 0.999 0.168 16 8 no 0.713 0 4
1 70 ILE QG 60 no 100.0 99.8 1.509 1.512 0.002 5 0 no 0.171 0 0
1 71 TRP QB 59 no 100.0 100.0 0.946 0.946 0.000 5 0 no 0.000 0 0
1 72 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QB 63 no 100.0 99.3 3.583 3.609 0.026 4 0 no 0.198 0 0
1 74 PRO QD 39 no 100.0 98.4 1.827 1.857 0.030 8 1 no 0.293 0 0
1 74 PRO QG 83 no 100.0 99.9 2.462 2.463 0.002 2 0 no 0.090 0 0
1 76 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASP QB 36 no 100.0 98.7 1.486 1.506 0.020 8 0 no 0.361 0 0
1 79 LEU QB 24 no 100.0 100.0 1.304 1.304 0.000 11 3 no 0.008 0 0
1 79 LEU QD 6 no 100.0 99.4 18.171 18.284 0.114 18 3 no 0.443 0 0
1 80 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 83 LEU QD 11 no 100.0 94.2 2.379 2.526 0.147 16 12 no 0.666 0 4
1 84 VAL QG 2 no 100.0 99.9 24.653 24.674 0.021 23 3 no 0.283 0 0
1 86 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QG 43 no 0.0 0.0 0.000 0.029 0.029 8 4 no 0.666 0 2
1 87 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.065 0 0
1 87 LEU QD 9 no 0.0 0.0 0.000 0.006 0.006 16 8 no 0.275 0 0
1 88 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QD 40 no 100.0 0.0 0.000 0.012 0.012 8 2 no 0.397 0 0
1 88 ARG QG 80 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.425 0 0
1 89 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 3:01:18 PM GMT (wattos1)