NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581922 |
2ruk   |
11578 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ruk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_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 20
_Stereo_assign_list.Total_e_low_states 0.309
_Stereo_assign_list.Total_e_high_states 54.576
_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
2 10 VAL QG 6 no 85.0 100.0 0.452 0.452 0.000 35 5 no 0.000 0 0
2 11 LEU QB 58 no 100.0 98.4 0.481 0.489 0.008 5 0 no 0.167 0 0
2 11 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 19 1 no 0.000 0 0
2 12 LEU QB 53 no 100.0 65.6 0.062 0.094 0.032 9 1 no 0.201 0 0
2 12 LEU QD 14 no 90.0 100.0 0.107 0.107 0.000 24 3 no 0.000 0 0
2 14 VAL QG 5 no 65.0 100.0 0.007 0.007 0.000 39 13 no 0.000 0 0
2 15 LYS QB 52 no 100.0 99.5 0.757 0.761 0.003 9 1 no 0.114 0 0
2 16 LYS QB 31 no 100.0 95.6 1.241 1.298 0.057 18 6 no 0.334 0 0
2 17 VAL QG 1 no 100.0 100.0 0.739 0.739 0.000 57 18 no 0.000 0 0
2 18 ARG QB 35 no 100.0 99.9 1.014 1.014 0.001 17 4 no 0.076 0 0
2 23 ASP QB 51 no 100.0 100.0 0.068 0.068 0.000 9 0 no 0.008 0 0
2 26 LEU QB 24 no 100.0 100.0 0.112 0.112 0.000 21 6 no 0.000 0 0
2 26 LEU QD 3 no 100.0 100.0 0.466 0.466 0.000 53 22 no 0.000 0 0
2 27 TYR QB 16 no 100.0 100.0 1.091 1.091 0.000 24 4 no 0.006 0 0
2 28 LEU QB 60 no 100.0 100.0 0.707 0.707 0.000 4 0 no 0.000 0 0
2 28 LEU QD 7 no 80.0 100.0 0.022 0.022 0.000 34 9 no 0.000 0 0
2 29 MET QB 28 no 100.0 99.7 1.386 1.390 0.005 18 1 no 0.158 0 0
2 32 ARG QB 57 no 100.0 100.0 0.292 0.292 0.000 8 1 no 0.036 0 0
2 35 TRP QB 9 no 100.0 100.0 0.276 0.276 0.000 31 4 no 0.008 0 0
2 43 PHE QB 29 no 100.0 100.0 0.587 0.588 0.000 18 2 no 0.045 0 0
2 46 SER QB 37 no 100.0 97.9 0.197 0.201 0.004 16 2 no 0.108 0 0
2 47 HIS QB 30 no 100.0 100.0 1.074 1.074 0.000 18 6 no 0.000 0 0
2 48 MET QB 43 no 100.0 98.4 1.091 1.109 0.018 14 1 no 0.203 0 0
2 49 TYR QB 21 no 100.0 100.0 1.017 1.017 0.000 22 7 no 0.000 0 0
2 51 ASP QB 47 no 100.0 100.0 0.685 0.685 0.000 12 3 no 0.023 0 0
2 53 LYS QB 18 no 100.0 99.6 2.638 2.649 0.011 23 2 no 0.156 0 0
2 56 LYS QB 49 no 100.0 99.4 0.865 0.870 0.005 11 2 no 0.086 0 0
2 58 SER QB 50 no 100.0 100.0 0.456 0.456 0.000 10 2 no 0.019 0 0
2 62 LYS QB 48 no 100.0 100.0 2.264 2.265 0.001 11 0 no 0.068 0 0
2 66 GLN QB 40 no 100.0 99.9 1.119 1.120 0.002 15 2 no 0.114 0 0
2 67 LEU QB 33 no 100.0 97.7 0.085 0.087 0.002 17 2 no 0.064 0 0
2 67 LEU QD 8 no 100.0 83.3 0.001 0.002 0.000 32 7 no 0.097 0 0
2 68 GLN QB 59 no 100.0 100.0 0.150 0.150 0.000 4 0 no 0.000 0 0
2 69 LEU QB 32 no 100.0 100.0 0.831 0.831 0.000 17 2 no 0.029 0 0
2 69 LEU QD 15 no 100.0 100.0 1.623 1.623 0.000 24 4 no 0.000 0 0
2 70 VAL QG 4 no 100.0 100.0 0.064 0.064 0.000 39 5 no 0.000 0 0
2 71 LEU QB 39 no 100.0 99.2 2.703 2.724 0.022 15 1 no 0.184 0 0
2 71 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 54 10 no 0.000 0 0
2 78 ASN QB 56 no 100.0 97.0 0.740 0.763 0.023 8 0 no 0.197 0 0
2 79 PHE QB 25 no 100.0 100.0 2.873 2.873 0.000 21 9 no 0.000 0 0
2 80 HIS QB 41 no 100.0 97.9 0.189 0.193 0.004 15 4 no 0.123 0 0
2 81 PHE QB 20 no 100.0 98.3 0.661 0.672 0.011 23 5 no 0.158 0 0
2 82 SER QB 36 no 100.0 100.0 0.964 0.964 0.000 16 0 no 0.055 0 0
2 83 ASN QB 12 no 100.0 99.9 2.822 2.823 0.002 25 4 no 0.147 0 0
2 88 VAL QG 17 no 75.0 100.0 0.160 0.160 0.000 23 2 no 0.000 0 0
2 90 GLU QB 23 no 100.0 99.9 3.055 3.060 0.005 21 4 no 0.155 0 0
2 91 ARG QB 42 no 100.0 100.0 0.098 0.098 0.000 14 0 no 0.000 0 0
2 92 ASP QB 45 no 100.0 99.9 5.478 5.481 0.003 13 2 no 0.146 0 0
2 94 VAL QG 11 no 35.0 100.0 0.003 0.003 0.000 31 7 no 0.000 0 0
2 95 LYS QB 44 no 100.0 99.9 1.001 1.001 0.001 14 3 no 0.051 0 0
2 96 ASP QB 22 no 100.0 93.5 1.075 1.150 0.075 21 0 no 0.307 0 0
2 98 LEU QB 38 no 100.0 100.0 2.079 2.079 0.000 15 1 no 0.006 0 0
2 98 LEU QD 13 no 100.0 100.0 0.007 0.007 0.000 25 7 no 0.000 0 0
2 99 GLN QB 55 no 100.0 99.6 1.017 1.021 0.004 8 0 no 0.159 0 0
2 100 GLN QB 46 no 100.0 99.2 0.626 0.631 0.005 13 3 no 0.100 0 0
2 101 LEU QB 26 no 100.0 99.7 2.334 2.340 0.007 19 0 no 0.133 0 0
2 101 LEU QD 10 no 35.0 100.0 0.029 0.029 0.000 31 5 no 0.000 0 0
2 102 LEU QB 54 no 100.0 100.0 0.480 0.480 0.000 8 0 no 0.000 0 0
2 102 LEU QD 19 no 100.0 100.0 0.986 0.986 0.000 23 5 no 0.000 0 0
2 105 PHE QB 34 no 100.0 100.0 0.860 0.860 0.000 17 4 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 7:50:33 AM GMT (wattos1)