NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594277 |
2rvb   |
11594 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rvb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_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 0.559
_Stereo_assign_list.Total_e_high_states 56.587
_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 29 TRP QB 20 no 100.0 99.8 1.136 1.139 0.002 22 3 no 0.088 0 0
1 31 GLU QB 45 no 100.0 97.5 4.143 4.247 0.105 14 0 no 0.351 0 0
1 32 VAL QG 4 no 100.0 99.8 1.370 1.374 0.003 50 8 no 0.247 0 0
2 10 VAL QG 8 no 100.0 99.6 0.489 0.491 0.002 30 1 no 0.146 0 0
2 11 LEU QB 65 no 100.0 97.1 0.523 0.539 0.015 5 0 no 0.150 0 0
2 11 LEU QD 27 no 100.0 100.0 1.068 1.068 0.000 19 1 no 0.000 0 0
2 12 LEU QB 59 no 100.0 95.8 0.079 0.082 0.003 9 1 no 0.156 0 0
2 12 LEU QD 22 no 100.0 100.0 0.312 0.312 0.000 21 2 no 0.000 0 0
2 14 VAL QG 6 no 100.0 98.6 2.152 2.183 0.031 37 13 no 0.397 0 0
2 15 LYS QB 62 no 100.0 100.0 0.609 0.609 0.000 8 1 no 0.000 0 0
2 16 LYS QB 49 no 100.0 98.8 0.933 0.944 0.011 13 4 no 0.190 0 0
2 17 VAL QG 1 no 95.0 75.2 0.126 0.168 0.042 54 15 no 0.391 0 0
2 18 ARG QB 35 no 100.0 99.9 0.827 0.827 0.001 17 4 no 0.063 0 0
2 19 GLN QB 38 no 100.0 99.9 0.157 0.157 0.000 16 0 no 0.047 0 0
2 23 ASP QB 44 no 60.0 65.4 0.013 0.020 0.007 14 0 no 0.332 0 0
2 26 LEU QB 25 no 100.0 81.5 0.198 0.243 0.045 21 6 no 0.391 0 0
2 26 LEU QD 2 no 100.0 99.8 0.487 0.488 0.001 53 18 no 0.109 0 0
2 27 TYR QB 19 no 100.0 100.0 1.393 1.393 0.001 22 1 no 0.048 0 0
2 28 LEU QD 7 no 100.0 0.0 0.000 0.005 0.005 31 7 no 0.153 0 0
2 29 MET QB 40 no 100.0 97.8 0.595 0.608 0.013 15 0 no 0.232 0 0
2 31 GLU QB 61 no 100.0 100.0 0.598 0.598 0.000 8 0 no 0.053 0 0
2 32 ARG QB 63 no 100.0 99.5 0.181 0.182 0.001 7 0 no 0.087 0 0
2 35 TRP QB 10 no 100.0 99.9 0.221 0.221 0.000 29 4 no 0.035 0 0
2 43 PHE QB 34 no 100.0 100.0 0.616 0.617 0.000 17 2 no 0.034 0 0
2 46 SER QB 30 no 100.0 97.0 0.195 0.201 0.006 18 2 no 0.155 0 0
2 47 HIS QB 36 no 100.0 100.0 0.953 0.954 0.000 17 6 no 0.049 0 0
2 48 MET QB 51 no 100.0 100.0 0.574 0.574 0.000 12 0 no 0.000 0 0
2 49 TYR QB 24 no 100.0 100.0 0.685 0.685 0.000 21 6 no 0.000 0 0
2 51 ASP QB 42 no 100.0 86.0 0.594 0.691 0.097 15 3 no 0.366 0 0
2 53 LYS QB 21 no 100.0 97.0 0.327 0.337 0.010 21 2 no 0.239 0 0
2 55 GLN QB 50 no 100.0 100.0 0.194 0.194 0.000 13 6 no 0.011 0 0
2 56 LYS QB 13 no 100.0 99.7 3.139 3.147 0.008 25 10 no 0.150 0 0
2 58 SER QB 32 no 100.0 99.7 2.565 2.574 0.009 18 4 no 0.307 0 0
2 62 LYS QB 58 no 100.0 100.0 0.573 0.573 0.000 10 2 no 0.000 0 0
2 66 GLN QB 47 no 100.0 99.9 1.585 1.586 0.002 13 2 no 0.096 0 0
2 67 LEU QB 29 no 100.0 64.0 0.099 0.155 0.056 18 2 no 0.427 0 0
2 67 LEU QD 9 yes 100.0 100.0 0.124 0.124 0.000 30 4 no 0.000 0 0
2 68 GLN QB 53 no 100.0 100.0 0.295 0.295 0.000 12 3 no 0.018 0 0
2 69 LEU QB 28 no 100.0 100.0 0.669 0.669 0.000 18 2 no 0.000 0 0
2 69 LEU QD 18 no 100.0 100.0 0.938 0.938 0.000 23 6 no 0.000 0 0
2 70 VAL QG 5 no 100.0 100.0 0.836 0.836 0.000 37 4 no 0.024 0 0
2 71 LEU QB 43 no 100.0 100.0 0.681 0.681 0.000 14 0 no 0.000 0 0
2 71 LEU QD 3 no 100.0 12.8 0.002 0.019 0.016 52 10 no 0.227 0 0
2 78 ASN QB 54 no 100.0 99.9 4.474 4.476 0.003 11 0 no 0.105 0 0
2 79 PHE QB 26 no 100.0 100.0 1.867 1.867 0.000 21 9 no 0.000 0 0
2 80 HIS QB 48 no 100.0 94.4 0.093 0.098 0.005 13 4 no 0.171 0 0
2 81 PHE QB 17 no 100.0 100.0 0.611 0.611 0.000 23 4 no 0.023 0 0
2 82 SER QB 57 no 100.0 100.0 0.642 0.643 0.000 10 0 no 0.056 0 0
2 83 ASN QB 16 no 100.0 100.0 0.862 0.862 0.000 23 4 no 0.000 0 0
2 88 VAL QG 15 no 100.0 98.0 0.414 0.423 0.009 23 2 no 0.232 0 0
2 90 GLU QB 41 no 100.0 100.0 0.529 0.529 0.000 15 3 no 0.000 0 0
2 91 ARG QB 56 no 100.0 100.0 0.099 0.099 0.000 10 0 no 0.016 0 0
2 92 ASP QB 60 no 100.0 99.9 0.437 0.437 0.000 9 2 no 0.048 0 0
2 94 VAL QG 11 no 10.0 58.9 0.000 0.001 0.000 29 7 no 0.047 0 0
2 95 LYS QB 33 no 100.0 99.4 1.168 1.175 0.007 18 5 no 0.112 0 0
2 96 ASP QB 39 no 100.0 100.0 0.458 0.458 0.000 15 0 no 0.000 0 0
2 98 LEU QB 55 no 100.0 100.0 4.371 4.372 0.001 11 1 no 0.066 0 0
2 98 LEU QD 23 no 95.0 98.5 0.022 0.022 0.000 21 6 no 0.047 0 0
2 99 GLN QB 46 no 100.0 99.1 1.690 1.706 0.016 13 2 no 0.175 0 0
2 100 GLN QB 52 no 100.0 100.0 0.517 0.517 0.000 12 3 no 0.034 0 0
2 101 LEU QB 37 no 100.0 100.0 1.794 1.794 0.000 16 0 no 0.000 0 0
2 101 LEU QD 14 no 100.0 99.8 1.194 1.196 0.002 24 5 no 0.159 0 0
2 102 LEU QB 64 no 100.0 100.0 0.469 0.469 0.000 6 0 no 0.000 0 0
2 102 LEU QD 12 no 95.0 94.0 0.359 0.382 0.023 26 6 no 0.285 0 0
2 105 PHE QB 31 no 100.0 100.0 0.698 0.698 0.000 18 4 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 12:05:33 AM GMT (wattos1)