NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387084 |
1m3v   |
5309 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1m3v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 10.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.424
_Stereo_assign_list.Total_e_high_states 19.393
_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 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 TRP QB 32 no 80.0 72.4 0.044 0.060 0.017 10 0 no 0.657 0 3
1 6 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 LYS QD 9 no 100.0 0.0 0.000 0.001 0.001 13 2 no 0.076 0 0
1 6 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 ARG QB 22 no 40.0 25.8 0.015 0.057 0.042 11 1 no 0.586 0 2
1 8 CYS QB 4 no 80.0 42.2 0.071 0.168 0.097 15 0 no 0.764 0 6
1 10 GLY QA 34 no 20.0 100.0 0.002 0.002 0.000 10 1 no 0.000 0 0
1 11 CYS QB 73 no 95.0 96.7 0.031 0.032 0.001 5 0 no 0.655 0 1
1 12 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 14 LYS QB 21 no 55.0 10.9 0.017 0.160 0.142 11 1 no 0.908 0 6
1 17 ASP QB 46 no 85.0 78.7 0.005 0.006 0.001 8 0 no 0.340 0 0
1 18 ARG QB 40 no 80.0 8.0 0.037 0.458 0.422 9 1 yes 1.657 5 5
1 18 ARG QG 26 no 45.0 17.5 0.105 0.602 0.497 11 3 yes 1.238 4 10
1 19 PHE QB 48 no 100.0 89.3 2.583 2.892 0.309 8 1 no 0.217 0 0
1 20 LEU QB 45 no 55.0 99.7 0.017 0.017 0.000 8 0 no 0.034 0 0
1 21 LEU QB 7 no 30.0 98.4 0.134 0.136 0.002 14 3 no 0.165 0 0
1 22 TYR QB 8 no 85.0 48.9 0.006 0.013 0.007 13 1 no 0.322 0 0
1 24 MET QB 55 yes 100.0 100.0 0.211 0.211 0.000 7 0 no 0.000 0 0
1 24 MET QG 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 ASP QB 64 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 26 SER QB 23 yes 90.0 95.0 0.128 0.135 0.007 11 2 no 0.363 0 0
1 27 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 TRP QB 1 no 5.0 0.0 0.000 0.002 0.002 17 4 no 0.165 0 0
1 29 HIS QB 33 no 25.0 100.0 0.089 0.089 0.000 10 1 no 0.000 0 0
1 30 SER QB 81 no 100.0 100.0 0.014 0.014 0.000 4 0 no 0.402 0 0
1 31 ARG QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 31 ARG QD 51 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.068 0 0
1 31 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 CYS QB 11 no 95.0 99.9 0.074 0.074 0.000 12 2 no 0.044 0 0
1 33 LEU QB 31 no 75.0 78.7 0.005 0.007 0.001 10 0 no 0.169 0 0
1 34 LYS QB 3 no 95.0 87.1 0.041 0.047 0.006 16 5 no 0.648 0 1
1 34 LYS QE 97 no 75.0 72.5 0.060 0.083 0.023 1 0 no 0.883 0 2
1 34 LYS QG 5 no 15.0 2.3 0.001 0.057 0.056 15 5 yes 1.055 1 1
1 35 CYS QB 2 no 100.0 97.8 1.533 1.567 0.034 16 2 no 0.366 0 0
1 37 SER QB 39 no 65.0 88.4 0.382 0.432 0.050 9 1 no 0.884 0 1
1 38 CYS QB 67 no 25.0 99.1 0.023 0.024 0.000 6 1 no 0.058 0 0
1 39 GLN QB 16 no 100.0 99.7 2.430 2.436 0.007 12 5 no 0.142 0 0
1 39 GLN QE 85 no 100.0 100.0 0.028 0.028 0.000 3 2 no 0.747 0 1
1 39 GLN QG 38 no 10.0 40.4 0.038 0.093 0.056 10 6 no 0.269 0 0
1 41 GLN QB 6 no 55.0 100.0 0.045 0.045 0.000 15 7 no 0.000 0 0
1 41 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 41 GLN QG 18 no 5.0 100.0 0.002 0.002 0.000 12 6 no 0.000 0 0
1 42 LEU QB 44 no 80.0 93.6 0.493 0.527 0.034 8 0 no 0.791 0 1
1 43 GLY QA 72 no 55.0 100.0 0.372 0.372 0.000 5 0 no 0.014 0 0
1 44 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 GLY QA 74 no 75.0 46.0 0.003 0.006 0.003 5 1 no 0.006 0 0
1 48 SER QB 30 no 70.0 85.7 0.906 1.057 0.151 11 4 yes 1.097 2 4
1 49 SER QB 35 no 100.0 84.5 2.043 2.418 0.375 10 2 yes 1.310 2 7
1 50 TYR QB 47 no 40.0 100.0 0.046 0.046 0.000 8 1 no 0.000 0 0
1 52 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 52 LYS QD 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 52 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 LYS QG 19 no 80.0 11.5 0.007 0.058 0.051 12 7 no 0.576 0 2
1 54 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 MET QB 29 no 80.0 84.8 0.098 0.115 0.018 11 4 yes 1.389 1 1
1 55 MET QG 28 no 65.0 48.2 0.165 0.341 0.177 11 4 yes 1.464 5 5
1 57 LEU QB 20 no 30.0 97.3 0.061 0.062 0.002 11 1 no 0.183 0 0
1 58 CYS QB 57 no 50.0 99.6 0.032 0.032 0.000 7 1 no 0.039 0 0
1 59 ARG QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 59 ARG QG 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0
1 60 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 60 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 ASP QB 56 no 30.0 81.9 0.193 0.236 0.043 7 1 no 0.884 0 1
1 62 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 64 ARG QB 10 no 10.0 89.4 0.017 0.019 0.002 13 4 no 0.189 0 0
1 64 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 65 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 67 GLY QA 53 no 25.0 48.1 0.002 0.004 0.002 7 0 no 0.108 0 0
1 68 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 68 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 90 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 90 PRO QD 52 no 100.0 100.0 0.000 0.000 0.000 8 5 no 0.073 0 0
1 90 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 92 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 GLU QB 36 no 75.0 48.8 0.099 0.204 0.104 10 3 yes 1.758 1 3
1 96 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.001 0 0
1 98 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ASP QB 83 no 65.0 14.9 0.060 0.403 0.343 3 0 yes 1.489 3 8
1 100 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 ASP QB 75 no 25.0 8.8 0.091 1.038 0.947 5 2 yes 2.171 2 2
1 102 GLU QB 15 no 55.0 94.0 0.148 0.157 0.009 12 5 no 0.256 0 0
1 102 GLU QG 17 no 60.0 25.6 0.427 1.668 1.240 12 6 yes 2.404 11 21
1 104 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 107 ARG QG 24 no 5.0 59.1 0.002 0.003 0.001 11 3 no 0.145 0 0
1 110 ASN QB 42 no 40.0 70.5 0.339 0.481 0.142 9 5 no 0.748 0 1
1 110 ASN QD 76 no 30.0 100.0 0.178 0.178 0.000 5 5 no 0.000 0 0
1 112 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 117 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 120 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 ASP QB 69 no 100.0 100.0 0.013 0.013 0.000 5 0 no 0.401 0 0
1 122 GLU QB 84 no 100.0 100.0 0.003 0.003 0.000 3 1 no 0.242 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 7:43:40 AM GMT (wattos1)