NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376500 |
1fmh   |
4872 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fmh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 25
_Stereo_assign_list.Total_e_low_states 0.442
_Stereo_assign_list.Total_e_high_states 87.101
_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 GLU QB 27 no 96.0 99.9 1.517 1.518 0.001 13 1 no 0.126 0 0
1 2 GLU QG 63 no 72.0 98.4 0.142 0.144 0.002 8 3 no 0.205 0 0
1 3 VAL QG 26 no 100.0 99.9 0.857 0.858 0.001 13 1 no 0.100 0 0
1 5 GLN QB 21 no 100.0 99.5 2.539 2.552 0.013 14 2 no 0.142 0 0
1 5 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 61 no 100.0 99.8 3.613 3.620 0.007 8 1 no 0.111 0 0
1 6 LEU QD 10 no 100.0 100.0 1.009 1.009 0.000 21 8 no 0.000 0 0
1 7 GLU QB 41 no 100.0 100.0 0.829 0.829 0.000 11 2 no 0.000 0 0
1 7 GLU QG 36 no 96.0 99.9 1.895 1.897 0.003 12 5 no 0.131 0 0
1 8 LYS QG 66 no 100.0 86.6 0.268 0.309 0.042 7 0 no 0.452 0 0
1 9 GLU QB 38 no 100.0 100.0 0.720 0.720 0.000 12 6 no 0.000 0 0
1 9 GLU QG 18 no 100.0 99.7 1.911 1.917 0.007 16 7 no 0.098 0 0
1 10 VAL QG 3 no 100.0 100.0 2.237 2.237 0.000 33 11 no 0.000 0 0
1 12 GLN QB 32 no 100.0 88.5 0.081 0.091 0.010 12 2 no 0.128 0 0
1 12 GLN QG 72 no 100.0 100.0 0.148 0.148 0.000 6 2 no 0.000 0 0
1 14 GLU QB 13 no 100.0 100.0 4.428 4.430 0.002 19 5 no 0.068 0 0
1 14 GLU QG 29 no 76.0 79.3 0.048 0.061 0.013 13 6 no 0.294 0 0
1 16 GLU QB 74 no 84.0 99.0 0.257 0.260 0.003 5 1 no 0.261 0 0
1 16 GLU QG 43 no 100.0 91.5 0.213 0.233 0.020 11 4 no 0.477 0 0
1 17 ASN QB 14 no 100.0 100.0 2.712 2.713 0.001 18 9 no 0.073 0 0
1 17 ASN QD 4 no 100.0 99.7 5.338 5.352 0.014 29 16 no 0.193 0 0
1 18 TYR QB 58 no 100.0 99.0 0.178 0.180 0.002 8 0 no 0.081 0 0
1 19 GLN QG 65 no 4.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 20 LEU QB 19 no 100.0 99.9 1.184 1.184 0.001 15 4 no 0.063 0 0
1 20 LEU QD 5 no 100.0 36.0 0.009 0.025 0.016 28 7 no 0.374 0 0
1 21 GLU QG 60 no 100.0 100.0 0.369 0.370 0.000 8 1 no 0.035 0 0
1 22 GLN QE 75 no 44.0 99.3 0.105 0.106 0.001 4 0 no 0.106 0 0
1 23 GLU QG 42 no 96.0 94.0 0.148 0.158 0.009 11 4 no 0.310 0 0
1 24 VAL QG 6 no 100.0 100.0 4.315 4.315 0.000 27 2 no 0.049 0 0
1 26 GLN QB 33 no 96.0 99.9 0.345 0.346 0.000 12 3 no 0.031 0 0
1 26 GLN QG 68 no 80.0 99.1 0.050 0.050 0.000 7 2 no 0.091 0 0
1 27 LEU QB 54 no 100.0 100.0 1.523 1.523 0.000 9 3 no 0.023 0 0
1 27 LEU QD 9 no 100.0 97.9 2.653 2.711 0.058 24 8 no 0.605 0 3
1 28 GLU QB 35 no 100.0 100.0 1.805 1.805 0.001 12 5 no 0.050 0 0
1 28 GLU QG 56 no 88.0 77.0 0.010 0.013 0.003 9 5 no 0.348 0 0
1 29 HIS QB 20 no 100.0 99.9 0.252 0.252 0.000 14 2 no 0.046 0 0
1 30 GLU QB 53 no 100.0 100.0 1.228 1.228 0.000 9 2 no 0.011 0 0
1 30 GLU QG 71 no 100.0 99.8 1.438 1.441 0.003 6 1 no 0.146 0 0
1 31 CYS QB 70 no 20.0 64.1 0.019 0.029 0.010 6 0 no 0.368 0 0
2 2 GLU QB 47 no 84.0 97.9 0.241 0.246 0.005 10 4 no 0.181 0 0
2 2 GLU QG 55 no 36.0 99.7 0.456 0.457 0.001 9 5 no 0.150 0 0
2 3 VAL QG 11 no 100.0 100.0 6.385 6.385 0.000 20 6 no 0.000 0 0
2 4 GLN QB 52 no 100.0 99.5 0.435 0.437 0.002 9 1 no 0.150 0 0
2 4 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 LEU QB 73 no 100.0 100.0 1.444 1.444 0.000 5 0 no 0.000 0 0
2 6 LEU QD 28 no 100.0 5.4 0.000 0.001 0.001 13 2 no 0.127 0 0
2 7 LYS QB 31 no 100.0 99.9 0.780 0.781 0.001 12 2 no 0.066 0 0
2 7 LYS QD 16 no 100.0 99.7 0.757 0.760 0.003 17 10 no 0.090 0 0
2 7 LYS QE 49 no 100.0 100.0 1.716 1.717 0.000 10 8 no 0.081 0 0
2 8 LYS QD 45 no 100.0 99.8 2.373 2.378 0.005 10 1 no 0.129 0 0
2 9 ARG QB 25 no 100.0 100.0 1.995 1.995 0.000 14 7 no 0.000 0 0
2 9 ARG QD 17 no 100.0 99.5 0.490 0.493 0.003 17 12 no 0.143 0 0
2 9 ARG QG 30 no 100.0 100.0 0.528 0.528 0.000 13 10 no 0.000 0 0
2 10 VAL QG 2 no 100.0 100.0 3.387 3.388 0.001 35 10 no 0.133 0 0
2 11 GLN QG 67 no 100.0 98.3 0.107 0.109 0.002 7 1 no 0.069 0 0
2 13 LEU QB 22 no 100.0 99.2 1.814 1.829 0.015 14 4 no 0.229 0 0
2 13 LEU QD 1 no 100.0 42.3 0.016 0.039 0.022 36 15 no 0.294 0 0
2 14 LYS QB 57 no 100.0 99.7 1.013 1.016 0.003 8 0 no 0.093 0 0
2 14 LYS QD 40 no 92.0 99.0 0.216 0.218 0.002 11 1 no 0.122 0 0
2 16 ARG QD 37 no 80.0 94.6 0.162 0.172 0.009 12 6 no 0.213 0 0
2 16 ARG QG 24 no 64.0 96.3 0.033 0.034 0.001 14 7 no 0.100 0 0
2 17 ASN QB 23 no 100.0 99.4 2.518 2.534 0.016 14 5 no 0.143 0 0
2 17 ASN QD 7 no 100.0 99.9 1.284 1.286 0.002 25 10 no 0.086 0 0
2 18 TYR QB 39 no 100.0 98.2 0.219 0.223 0.004 11 0 no 0.105 0 0
2 21 LYS QB 50 no 96.0 99.9 0.170 0.170 0.000 9 0 no 0.045 0 0
2 22 GLN QE 64 no 84.0 98.3 0.606 0.616 0.010 7 0 no 0.301 0 0
2 23 LYS QB 51 no 100.0 99.7 0.368 0.370 0.001 9 1 no 0.089 0 0
2 24 VAL QG 15 no 100.0 100.0 2.320 2.320 0.000 17 6 no 0.034 0 0
2 25 GLN QG 69 no 52.0 93.7 0.027 0.029 0.002 6 0 no 0.162 0 0
2 27 LEU QB 62 no 100.0 100.0 2.659 2.659 0.000 8 2 no 0.020 0 0
2 27 LEU QD 8 no 100.0 93.4 0.172 0.185 0.012 24 5 no 0.348 0 0
2 28 ARG QB 34 no 100.0 99.6 0.942 0.946 0.004 12 4 no 0.239 0 0
2 28 ARG QD 12 no 60.0 94.1 0.189 0.201 0.012 20 10 no 0.256 0 0
2 29 HIS QB 44 no 100.0 97.8 2.377 2.430 0.054 10 0 no 0.424 0 0
2 30 LYS QB 46 no 100.0 99.9 0.721 0.722 0.001 10 4 no 0.069 0 0
2 30 LYS QG 48 no 96.0 100.0 1.051 1.052 0.000 10 5 no 0.102 0 0
2 31 CYS QB 59 no 100.0 98.5 0.292 0.297 0.005 8 1 no 0.226 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 6, 2024 5:11:02 AM GMT (wattos1)