NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
379825 |
1i6c   |
4882 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1i6c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 11.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 73.314
_Stereo_assign_list.Total_e_high_states 158.988
_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 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 LEU QB 38 no 100.0 99.8 0.935 0.937 0.002 6 1 no 0.064 0 0
1 2 LEU QD 5 no 100.0 95.1 2.802 2.946 0.145 16 7 no 0.370 0 0
1 3 PRO QB 4 no 100.0 0.0 0.000 0.001 0.001 19 14 no 0.038 0 0
1 3 PRO QD 1 no 40.0 3.1 0.002 0.075 0.073 21 13 no 0.370 0 0
1 3 PRO QG 25 no 100.0 98.8 0.008 0.009 0.000 9 5 no 0.022 0 0
1 4 PRO QB 60 no 100.0 99.9 0.656 0.657 0.001 3 1 no 0.035 0 0
1 4 PRO QD 53 no 40.0 99.1 0.006 0.006 0.000 4 2 no 0.014 0 0
1 4 PRO QG 65 no 100.0 100.0 0.600 0.600 0.000 2 0 no 0.002 0 0
1 5 GLY QA 10 no 100.0 100.0 3.443 3.444 0.001 13 5 no 0.035 0 0
1 6 TRP QB 22 no 100.0 100.0 1.210 1.210 0.000 9 0 no 0.003 0 0
1 7 GLU QB 35 no 100.0 23.4 0.000 0.000 0.000 7 1 no 0.008 0 0
1 7 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QB 39 yes 100.0 23.2 0.328 1.416 1.088 6 2 no 0.000 0 0
1 8 LYS QD 63 no 100.0 100.0 0.994 0.994 0.000 2 0 no 0.023 0 0
1 8 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 9 ARG QB 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.024 0 0
1 9 ARG QD 33 no 50.0 99.9 0.625 0.626 0.000 7 0 no 0.029 0 0
1 9 ARG QG 9 no 80.0 32.7 0.773 2.364 1.591 13 5 yes 2.191 5 9
1 10 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 MET QG 51 no 60.0 99.5 0.102 0.103 0.001 4 0 no 0.036 0 0
1 11 SER QB 18 no 90.0 2.5 0.220 8.882 8.662 10 2 no 0.012 0 0
1 12 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 12 ARG QG 56 no 10.0 99.6 0.033 0.033 0.000 3 0 no 0.019 0 0
1 13 SER QB 49 no 60.0 99.9 0.036 0.036 0.000 4 0 no 0.022 0 0
1 14 SER QB 48 no 40.0 99.5 0.012 0.012 0.000 4 0 no 0.022 0 0
1 15 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 16 ARG QB 37 no 100.0 100.0 2.223 2.224 0.000 6 0 no 0.020 0 0
1 16 ARG QD 32 no 100.0 44.8 0.000 0.000 0.000 7 0 no 0.016 0 0
1 16 ARG QG 17 no 100.0 100.0 0.475 0.476 0.000 10 0 no 0.008 0 0
1 17 VAL QG 26 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.081 0 0
1 18 TYR QB 34 no 30.0 99.8 0.039 0.039 0.000 7 1 no 0.021 0 0
1 18 TYR QD 59 no 50.0 13.9 1.154 8.276 7.122 3 1 yes 3.447 10 10
1 18 TYR QE 12 no 50.0 10.9 4.632 42.578 37.946 13 8 yes 3.995 53 59
1 19 TYR QB 15 no 100.0 100.0 0.001 0.001 0.000 11 0 no 0.046 0 0
1 19 TYR QD 24 no 80.0 82.5 9.586 11.624 2.038 9 5 yes 2.170 6 9
1 19 TYR QE 54 no 80.0 25.6 0.819 3.198 2.379 4 3 yes 2.497 4 4
1 20 PHE QB 8 no 40.0 1.2 0.061 5.226 5.165 13 5 yes 3.778 5 5
1 20 PHE QD 31 no 100.0 87.3 22.269 25.497 3.228 8 4 no 0.005 0 0
1 20 PHE QE 42 no 100.0 100.0 20.631 20.631 0.000 5 2 no 0.010 0 0
1 21 ASN QB 2 no 100.0 99.0 1.498 1.513 0.015 20 4 no 0.226 0 0
1 21 ASN QD 20 no 100.0 99.3 1.356 1.365 0.009 10 7 no 0.302 0 0
1 22 HIS QB 23 no 10.0 65.5 0.000 0.000 0.000 9 4 no 0.010 0 0
1 23 ILE QG 36 no 40.0 100.0 0.616 0.616 0.000 7 2 no 0.023 0 0
1 25 ASN QB 30 no 100.0 100.0 0.001 0.001 0.000 8 4 no 0.080 0 0
1 25 ASN QD 55 no 100.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
1 27 SER QB 14 no 10.0 0.9 0.019 2.248 2.229 12 4 no 0.202 0 0
1 28 GLN QB 29 no 90.0 91.9 1.200 1.305 0.105 8 4 no 0.015 0 0
1 28 GLN QE 3 no 70.0 39.6 0.228 0.575 0.347 20 14 yes 0.915 0 7
1 28 GLN QG 16 no 70.0 99.3 0.189 0.191 0.001 11 4 no 0.055 0 0
1 29 TRP QB 21 no 70.0 99.5 0.146 0.147 0.001 9 0 no 0.053 0 0
1 30 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.089 0 0
1 30 GLU QG 41 no 50.0 100.0 0.737 0.737 0.000 5 2 no 0.004 0 0
1 31 ARG QB 19 no 20.0 24.2 0.371 1.530 1.159 10 3 yes 2.772 2 2
1 31 ARG QD 40 no 80.0 99.9 0.288 0.288 0.000 5 0 no 0.032 0 0
1 31 ARG QG 27 no 100.0 100.0 1.355 1.355 0.000 8 3 no 0.031 0 0
1 32 PRO QB 6 no 90.0 100.0 0.164 0.164 0.000 14 11 no 0.010 0 0
1 32 PRO QD 11 no 100.0 99.9 0.825 0.826 0.001 13 8 no 0.038 0 0
1 32 PRO QG 7 no 100.0 99.9 0.978 0.978 0.001 13 5 no 0.036 0 0
1 33 SER QB 46 no 40.0 100.0 0.290 0.290 0.000 4 0 no 0.006 0 0
1 34 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 35 ASN QB 58 no 90.0 100.0 0.735 0.735 0.000 3 1 no 0.013 0 0
1 35 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 36 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 38 SER QB 66 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.054 0 0
1 39 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 1:23:45 AM GMT (wattos1)