NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563681 |
2m7m   |
19196 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 10
_Stereo_assign_list.Total_e_low_states 0.381
_Stereo_assign_list.Total_e_high_states 49.678
_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 5 LEU QB 79 no 100.0 100.0 0.302 0.302 0.000 1 0 no 0.000 0 0
1 5 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 PHE QB 57 no 100.0 95.3 0.558 0.586 0.028 2 0 no 0.187 0 0
1 7 LYS QB 77 no 80.0 99.3 0.098 0.098 0.001 1 0 no 0.059 0 0
1 7 LYS QD 76 no 90.0 99.6 0.593 0.595 0.002 1 0 no 0.084 0 0
1 7 LYS QG 75 no 50.0 99.9 0.182 0.182 0.000 1 0 no 0.027 0 0
1 8 GLU QB 26 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 10 ASP QB 40 no 100.0 99.7 0.084 0.084 0.000 3 0 no 0.038 0 0
1 11 VAL QG 56 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.062 0 0
1 12 ASN QB 25 no 100.0 95.0 0.140 0.148 0.007 4 0 no 0.071 0 0
1 13 GLY QA 39 no 100.0 100.0 1.349 1.349 0.000 3 0 no 0.001 0 0
1 14 ASP QB 24 no 100.0 97.9 0.388 0.396 0.008 4 0 no 0.138 0 0
1 15 GLY QA 23 no 100.0 70.4 0.030 0.042 0.013 4 0 no 0.135 0 0
1 17 VAL QG 22 no 90.0 94.0 0.004 0.004 0.000 4 0 no 0.035 0 0
1 18 SER QB 2 no 100.0 97.6 6.744 6.911 0.167 8 2 no 0.444 0 0
1 19 TYR QB 21 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.096 0 0
1 20 GLU QB 55 no 30.0 95.1 0.015 0.015 0.001 2 0 no 0.087 0 0
1 20 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 GLU QB 54 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 21 GLU QG 53 no 40.0 11.7 0.001 0.005 0.004 2 0 no 0.120 0 0
1 22 VAL QG 1 no 100.0 95.9 0.456 0.475 0.019 8 1 no 0.139 0 0
1 23 LYS QB 38 no 100.0 99.9 1.726 1.728 0.002 3 0 no 0.073 0 0
1 23 LYS QD 73 no 90.0 99.9 0.317 0.317 0.000 1 0 no 0.057 0 0
1 23 LYS QE 72 no 100.0 99.9 1.257 1.258 0.001 1 0 no 0.052 0 0
1 23 LYS QG 52 no 90.0 93.6 0.100 0.106 0.007 2 0 no 0.109 0 0
1 25 PHE QB 11 no 100.0 100.0 0.044 0.044 0.000 5 0 no 0.002 0 0
1 26 VAL QG 10 no 100.0 100.0 0.022 0.022 0.000 5 0 no 0.000 0 0
1 27 SER QB 37 no 60.0 100.0 0.008 0.008 0.000 3 0 no 0.000 0 0
1 28 LYS QB 36 no 100.0 99.9 2.803 2.806 0.002 3 0 no 0.069 0 0
1 28 LYS QD 71 no 80.0 99.9 0.502 0.503 0.000 1 0 no 0.028 0 0
1 28 LYS QG 70 no 30.0 92.5 0.012 0.013 0.001 1 0 no 0.062 0 0
1 29 LYS QB 35 no 100.0 100.0 1.611 1.611 0.000 3 0 no 0.000 0 0
1 29 LYS QD 69 no 100.0 99.9 1.500 1.501 0.001 1 0 no 0.049 0 0
1 29 LYS QG 51 no 90.0 99.8 0.233 0.233 0.000 2 0 no 0.064 0 0
1 30 ARG QB 20 no 100.0 99.4 0.364 0.367 0.002 4 0 no 0.041 0 0
1 30 ARG QD 68 no 100.0 100.0 0.783 0.783 0.000 1 0 no 0.018 0 0
1 30 ARG QG 34 no 100.0 0.0 0.000 0.002 0.002 3 0 no 0.051 0 0
1 33 LYS QB 50 no 90.0 97.3 0.072 0.074 0.002 2 0 no 0.142 0 0
1 33 LYS QD 67 no 30.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 33 LYS QE 66 no 20.0 100.0 0.018 0.018 0.000 1 0 no 0.000 0 0
1 33 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASN QB 19 no 100.0 99.3 2.936 2.956 0.020 4 0 no 0.146 0 0
1 35 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 GLU QG 65 no 90.0 100.0 0.166 0.166 0.000 1 0 no 0.000 0 0
1 36 GLN QB 9 no 100.0 100.0 0.362 0.362 0.000 5 0 no 0.000 0 0
1 36 GLN QG 48 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.094 0 0
1 37 LEU QB 18 no 10.0 99.0 0.033 0.033 0.000 4 0 no 0.058 0 0
1 38 LEU QB 8 no 100.0 100.0 2.808 2.809 0.001 5 0 no 0.050 0 0
1 38 LEU QD 3 no 100.0 100.0 5.100 5.100 0.000 6 0 no 0.053 0 0
1 39 GLN QB 7 no 100.0 100.0 0.141 0.141 0.000 5 0 no 0.000 0 0
1 39 GLN QG 64 no 80.0 100.0 0.087 0.087 0.000 1 0 no 0.000 0 0
1 40 LEU QB 6 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.010 0 0
1 40 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PHE QB 5 no 100.0 100.0 0.772 0.772 0.000 5 0 no 0.036 0 0
1 43 LYS QB 17 no 100.0 99.9 0.440 0.440 0.000 4 0 no 0.026 0 0
1 44 SER QB 32 no 60.0 100.0 0.019 0.019 0.000 3 0 no 0.000 0 0
1 46 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASP QB 45 no 100.0 100.0 0.041 0.041 0.000 2 0 no 0.007 0 0
1 49 GLY QA 31 no 100.0 99.9 0.361 0.361 0.000 3 0 no 0.032 0 0
1 50 ASN QB 16 no 100.0 99.9 0.482 0.483 0.001 4 0 no 0.029 0 0
1 51 GLY QA 15 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.054 0 0
1 52 GLU QB 12 no 100.0 97.5 0.148 0.152 0.004 5 1 no 0.073 0 0
1 52 GLU QG 41 no 100.0 92.3 0.389 0.421 0.033 3 1 no 0.194 0 0
1 54 ASP QB 4 no 100.0 98.2 1.158 1.179 0.021 5 0 no 0.122 0 0
1 55 GLN QB 30 no 100.0 99.8 0.289 0.290 0.001 3 0 no 0.041 0 0
1 55 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 ASN QB 14 no 70.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 57 GLU QB 44 no 100.0 100.0 0.195 0.195 0.000 2 0 no 0.000 0 0
1 57 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 60 LYS QB 28 no 100.0 100.0 1.263 1.263 0.000 3 0 no 0.000 0 0
1 60 LYS QD 61 no 70.0 100.0 0.088 0.088 0.000 1 0 no 0.001 0 0
1 60 LYS QG 60 no 20.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 61 PHE QB 27 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.031 0 0
1 61 PHE QE 80 no 100.0 99.9 9.460 9.472 0.012 1 1 no 0.139 0 0
1 62 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 13 no 100.0 96.5 0.181 0.188 0.007 4 0 no 0.102 0 0
1 64 SER QB 42 no 20.0 86.0 0.004 0.005 0.001 2 0 no 0.061 0 0
1 66 GLN QB 59 no 40.0 55.4 0.001 0.002 0.001 1 0 no 0.077 0 0
1 66 GLN QG 58 no 20.0 100.0 0.030 0.030 0.000 1 0 no 0.001 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 11:15:28 PM GMT (wattos1)