NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
566281 |
2mbf   |
19398 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 0.422
_Stereo_assign_list.Total_e_high_states 93.659
_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 1 ASN QB 26 no 100.0 100.0 1.711 1.711 0.001 23 14 no 0.050 0 0
1 1 ASN QD 70 no 100.0 99.8 0.651 0.653 0.002 13 8 no 0.074 0 0
1 2 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 23 15 no 0.000 0 0
1 2 PRO QD 13 no 100.0 99.9 0.933 0.934 0.001 28 22 no 0.050 0 0
1 2 PRO QG 28 no 100.0 93.4 0.162 0.173 0.012 23 15 no 0.103 0 0
1 3 TRP QB 57 no 100.0 99.9 0.238 0.239 0.000 16 3 no 0.075 0 0
1 4 GLY QA 82 no 100.0 100.0 0.005 0.005 0.000 8 0 no 0.197 0 0
1 7 SER QB 81 no 95.0 99.7 0.650 0.652 0.002 8 0 no 0.081 0 0
1 8 TYR QB 25 no 100.0 100.0 0.404 0.404 0.000 23 4 no 0.026 0 0
1 10 ASP QB 35 no 100.0 98.7 0.209 0.211 0.003 21 0 no 0.085 0 0
1 11 LEU QB 17 no 100.0 98.8 1.036 1.049 0.013 26 7 no 0.127 0 0
1 11 LEU QD 2 no 100.0 100.0 23.444 23.455 0.012 46 13 no 0.136 0 0
1 12 ILE QG 50 no 100.0 100.0 0.004 0.004 0.000 18 0 no 0.105 0 0
1 14 LYS QD 63 no 15.0 3.7 0.000 0.004 0.004 15 7 no 0.142 0 0
1 14 LYS QG 16 no 100.0 98.6 0.297 0.301 0.004 26 6 no 0.088 0 0
1 16 LEU QB 32 no 100.0 99.5 1.364 1.371 0.007 22 0 no 0.184 0 0
1 17 LYS QB 10 no 75.0 88.9 0.042 0.048 0.005 29 10 no 0.126 0 0
1 17 LYS QG 24 no 85.0 87.3 0.215 0.247 0.031 24 10 no 0.359 0 0
1 18 SER QB 73 no 65.0 96.6 0.123 0.127 0.004 12 0 no 0.132 0 0
1 20 PHE QB 66 no 95.0 89.3 0.013 0.014 0.002 14 0 no 0.160 0 0
1 21 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 23 ARG QD 54 no 80.0 99.0 0.707 0.713 0.007 17 0 no 0.182 0 0
1 24 MET QB 9 no 100.0 99.2 1.832 1.846 0.014 30 11 no 0.163 0 0
1 24 MET QG 8 no 80.0 79.9 0.033 0.041 0.008 30 10 no 0.131 0 0
1 25 ARG QB 6 no 65.0 98.2 0.127 0.129 0.002 30 8 no 0.093 0 0
1 25 ARG QD 62 no 75.0 91.4 0.210 0.230 0.020 16 8 no 0.303 0 0
1 26 LEU QD 12 no 100.0 99.5 7.425 7.460 0.034 28 4 no 0.222 0 0
1 27 ASN QD 90 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.016 0 0
1 28 GLU QB 20 no 60.0 100.0 0.032 0.032 0.000 25 7 no 0.013 0 0
1 28 GLU QG 38 no 35.0 88.9 0.021 0.024 0.003 21 7 no 0.224 0 0
1 29 ILE QG 51 no 100.0 99.3 0.441 0.444 0.003 18 1 no 0.094 0 0
1 30 TYR QB 42 no 100.0 99.2 0.334 0.337 0.003 20 0 no 0.108 0 0
1 31 ASN QD 88 no 20.0 99.7 0.260 0.260 0.001 6 0 no 0.107 0 0
1 32 TRP QB 21 no 100.0 100.0 0.000 0.000 0.000 24 0 no 0.021 0 0
1 33 PHE QB 53 no 100.0 100.0 0.019 0.019 0.000 17 0 no 0.000 0 0
1 36 ASN QB 7 no 100.0 99.5 0.375 0.377 0.002 30 10 no 0.092 0 0
1 36 ASN QD 15 no 100.0 98.2 0.144 0.147 0.003 27 10 no 0.137 0 0
1 37 VAL QG 3 no 100.0 100.0 19.428 19.430 0.003 41 10 no 0.067 0 0
1 38 PRO QB 68 no 100.0 98.5 0.149 0.151 0.002 14 8 no 0.120 0 0
1 38 PRO QD 27 no 100.0 98.0 0.208 0.212 0.004 23 15 no 0.120 0 0
1 38 PRO QG 71 no 5.0 100.0 0.000 0.000 0.000 13 11 no 0.000 0 0
1 39 TYR QB 49 no 5.0 100.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 40 PHE QB 31 no 95.0 99.1 0.056 0.057 0.000 22 0 no 0.058 0 0
1 42 ASN QB 41 no 50.0 90.0 0.057 0.063 0.006 21 8 no 0.160 0 0
1 42 ASN QD 75 no 90.0 98.7 0.598 0.606 0.008 12 8 no 0.169 0 0
1 43 ARG QB 19 no 85.0 99.7 0.112 0.112 0.000 25 1 no 0.080 0 0
1 46 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 46 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 GLU QB 72 no 100.0 100.0 0.432 0.432 0.000 12 0 no 0.000 0 0
1 48 GLN QE 77 no 100.0 98.3 1.998 2.032 0.034 11 1 no 0.352 0 0
1 51 GLY QA 78 no 100.0 100.0 0.019 0.019 0.000 10 0 no 0.000 0 0
1 52 TRP QB 69 no 100.0 99.5 0.088 0.088 0.000 13 0 no 0.069 0 0
1 53 LYS QB 5 no 95.0 99.1 0.448 0.452 0.004 31 12 no 0.269 0 0
1 53 LYS QE 46 no 100.0 98.7 0.820 0.831 0.011 20 12 no 0.139 0 0
1 53 LYS QG 4 no 95.0 28.5 0.002 0.008 0.005 32 16 no 0.206 0 0
1 54 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 67 no 100.0 100.0 0.636 0.636 0.000 14 2 no 0.058 0 0
1 56 ILE QG 11 no 100.0 99.1 1.184 1.196 0.011 28 0 no 0.162 0 0
1 57 ARG QB 22 no 95.0 99.5 0.332 0.334 0.002 24 8 no 0.094 0 0
1 57 ARG QG 23 no 5.0 79.0 0.071 0.089 0.019 24 10 no 0.168 0 0
1 59 ASN QB 37 no 100.0 99.5 0.366 0.368 0.002 21 6 no 0.095 0 0
1 59 ASN QD 48 no 100.0 98.1 0.575 0.586 0.011 19 12 no 0.177 0 0
1 60 LEU QB 40 no 35.0 100.0 0.011 0.011 0.000 21 8 no 0.000 0 0
1 60 LEU QD 1 no 100.0 99.5 4.601 4.622 0.021 47 10 no 0.154 0 0
1 62 LEU QB 52 no 40.0 89.5 0.003 0.003 0.000 17 0 no 0.048 0 0
1 65 ARG QB 36 no 15.0 57.9 0.000 0.001 0.000 21 6 no 0.041 0 0
1 65 ARG QD 74 no 25.0 91.8 0.005 0.005 0.000 12 6 no 0.064 0 0
1 68 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 68 ARG QG 39 no 75.0 93.2 0.068 0.073 0.005 21 8 no 0.145 0 0
1 69 ILE QG 30 no 80.0 99.2 1.779 1.793 0.014 22 0 no 0.139 0 0
1 70 GLN QB 65 no 25.0 53.6 0.000 0.001 0.000 14 0 no 0.041 0 0
1 70 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ASN QB 45 no 45.0 98.9 0.217 0.219 0.002 20 8 no 0.121 0 0
1 71 ASN QD 83 no 75.0 100.0 0.031 0.031 0.000 8 8 no 0.000 0 0
1 72 GLU QB 64 no 20.0 88.7 0.005 0.006 0.001 14 0 no 0.079 0 0
1 73 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 75 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LYS QB 55 no 50.0 78.7 0.007 0.008 0.002 17 5 no 0.096 0 0
1 76 LYS QG 59 no 90.0 86.0 0.000 0.000 0.000 16 5 no 0.054 0 0
1 81 VAL QG 33 no 100.0 100.0 10.545 10.545 0.000 22 1 no 0.040 0 0
1 82 ILE QG 18 no 100.0 100.0 1.861 1.862 0.000 25 0 no 0.051 0 0
1 83 ASN QB 14 no 100.0 99.1 1.194 1.204 0.010 27 10 no 0.167 0 0
1 83 ASN QD 61 no 95.0 93.6 0.151 0.161 0.010 16 8 no 0.188 0 0
1 84 PRO QB 60 no 100.0 100.0 0.448 0.448 0.000 16 8 no 0.000 0 0
1 84 PRO QD 34 no 100.0 100.0 1.019 1.019 0.000 22 11 no 0.041 0 0
1 85 ASP QB 76 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.027 0 0
1 87 LYS QB 47 no 75.0 93.8 0.236 0.252 0.016 19 8 no 0.260 0 0
1 87 LYS QG 44 no 80.0 63.1 0.019 0.029 0.011 20 8 no 0.260 0 0
1 88 PRO QB 43 no 25.0 98.2 0.000 0.000 0.000 20 5 no 0.006 0 0
1 88 PRO QD 58 no 45.0 12.8 0.000 0.003 0.003 16 5 no 0.152 0 0
1 91 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.008 0 0
1 95 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 96 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 100 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 7:00:42 AM GMT (wattos1)