NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
551934 |
2ljv   |
17963 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ljv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.4
_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 0.203
_Stereo_assign_list.Total_e_high_states 13.290
_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 3 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 CYS QB 23 no 65.0 88.9 0.083 0.093 0.010 13 4 no 0.238 0 0
1 6 CYS QB 26 no 70.0 99.7 0.162 0.163 0.001 12 5 no 0.070 0 0
1 7 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 SER QB 34 no 60.0 100.0 0.442 0.442 0.000 9 4 no 0.020 0 0
1 9 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASN QB 40 no 100.0 37.6 0.000 0.000 0.000 6 2 no 0.037 0 0
1 11 ASN QD 5 no 60.0 100.0 0.273 0.273 0.000 22 17 no 0.023 0 0
1 12 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 15 no 70.0 100.0 0.425 0.425 0.000 16 10 no 0.035 0 0
1 14 CYS QB 36 no 90.0 99.8 1.297 1.300 0.003 7 0 no 0.202 0 0
1 15 ASP QB 7 no 95.0 100.0 0.961 0.962 0.000 20 2 no 0.052 0 0
1 19 CYS QB 20 no 0.0 0.0 0.000 0.013 0.013 14 4 no 0.238 0 0
1 20 LYS QB 25 no 80.0 99.9 0.607 0.608 0.001 12 2 no 0.059 0 0
1 21 LEU QB 11 no 100.0 90.8 0.447 0.493 0.045 18 4 no 0.426 0 0
1 21 LEU QD 1 no 95.0 96.7 0.311 0.322 0.011 39 12 no 0.278 0 0
1 22 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.054 0 0
1 23 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 43 no 15.0 73.1 0.102 0.140 0.038 6 6 no 0.426 0 0
1 24 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 26 GLN QB 24 no 100.0 22.3 0.000 0.001 0.001 12 0 no 0.052 0 0
1 26 GLN QE 56 no 95.0 47.7 0.003 0.006 0.003 3 0 no 0.337 0 0
1 26 GLN QG 35 no 15.0 96.5 0.004 0.004 0.000 7 0 no 0.040 0 0
1 27 CYS QB 10 no 60.0 97.7 0.077 0.078 0.002 19 5 no 0.159 0 0
1 28 GLY QA 4 no 5.0 78.0 0.005 0.006 0.001 22 11 no 0.091 0 0
1 29 GLU QB 12 no 25.0 90.3 0.011 0.012 0.001 18 9 no 0.091 0 0
1 29 GLU QG 47 no 25.0 100.0 0.173 0.173 0.000 5 4 no 0.023 0 0
1 30 GLY QA 21 no 100.0 100.0 1.238 1.238 0.000 13 2 no 0.036 0 0
1 31 LEU QB 13 no 50.0 88.1 0.024 0.027 0.003 17 4 no 0.228 0 0
1 32 CYS QB 39 no 15.0 97.9 0.017 0.018 0.000 6 2 no 0.071 0 0
1 33 CYS QB 16 no 90.0 96.6 0.161 0.167 0.006 15 2 no 0.188 0 0
1 34 GLU QB 32 no 30.0 100.0 0.144 0.145 0.000 9 0 no 0.030 0 0
1 35 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 CYS QB 9 no 40.0 17.5 0.001 0.006 0.005 19 4 no 0.098 0 0
1 37 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 37 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PHE QB 29 no 5.0 16.6 0.000 0.001 0.001 10 0 no 0.072 0 0
1 39 SER QB 22 no 65.0 99.9 0.818 0.820 0.001 13 4 no 0.081 0 0
1 42 GLY QA 19 no 100.0 99.6 0.084 0.084 0.000 14 3 no 0.461 0 0
1 43 LYS QG 28 no 5.0 97.6 0.087 0.089 0.002 11 7 no 0.132 0 0
1 45 CYS QB 14 no 80.0 87.2 0.014 0.016 0.002 16 1 no 0.199 0 0
1 46 ARG QD 42 no 70.0 99.9 0.320 0.321 0.000 6 4 no 0.077 0 0
1 46 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 47 ILE QG 59 no 10.0 94.3 0.001 0.001 0.000 3 2 no 0.039 0 0
1 48 PRO QD 17 no 15.0 2.1 0.001 0.033 0.033 15 5 no 0.495 0 0
1 49 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 50 LEU QD 46 no 15.0 100.0 0.001 0.001 0.000 5 3 no 0.000 0 0
1 51 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 52 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.030 0 0
1 53 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 PRO QD 18 no 100.0 100.0 0.559 0.560 0.000 15 8 no 0.040 0 0
1 53 PRO QG 31 no 100.0 99.6 1.010 1.014 0.004 9 0 no 0.156 0 0
1 54 ASP QB 3 no 100.0 99.9 0.590 0.591 0.000 22 0 no 0.047 0 0
1 55 ASP QB 8 no 90.0 99.9 0.294 0.295 0.000 20 8 no 0.052 0 0
1 56 ARG QD 33 no 50.0 99.1 0.028 0.028 0.000 9 3 no 0.063 0 0
1 57 CYS QB 2 no 100.0 99.4 1.152 1.159 0.007 24 5 no 0.215 0 0
1 59 GLY QA 37 no 75.0 100.0 0.099 0.099 0.000 6 0 no 0.007 0 0
1 60 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 ASP QB 30 no 100.0 100.0 0.818 0.819 0.000 10 1 no 0.022 0 0
1 64 CYS QB 6 no 65.0 95.2 0.123 0.129 0.006 21 7 no 0.233 0 0
1 65 PRO QB 48 yes 100.0 99.7 0.117 0.117 0.000 4 0 no 0.071 0 0
1 65 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 65 PRO QG 54 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.035 0 0
1 67 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 68 HIS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 7:22:07 PM GMT (wattos1)