NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
381513 |
1j3d   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j3d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 30
_Stereo_assign_list.Total_e_low_states 0.331
_Stereo_assign_list.Total_e_high_states 39.725
_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 4 ASP QB 38 no 70.0 100.0 0.071 0.071 0.000 12 0 no 0.000 0 0
1 5 PRO QB 55 no 100.0 100.0 0.896 0.896 0.000 9 2 no 0.021 0 0
1 6 ASN QB 44 no 100.0 100.0 0.850 0.850 0.000 11 2 no 0.039 0 0
1 6 ASN QD 68 no 10.0 100.0 0.012 0.012 0.000 6 4 no 0.010 0 0
1 8 PRO QB 35 no 100.0 98.7 0.049 0.049 0.001 14 6 no 0.056 0 0
1 8 PRO QD 14 no 100.0 99.1 0.291 0.294 0.003 19 4 no 0.076 0 0
1 8 PRO QG 33 no 100.0 67.2 0.470 0.699 0.229 14 2 no 0.497 0 0
1 9 LYS QB 52 no 100.0 100.0 0.322 0.322 0.000 9 0 no 0.056 0 0
1 11 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 11 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 PRO QD 37 no 50.0 99.9 0.017 0.017 0.000 13 5 no 0.015 0 0
1 15 PHE QB 42 no 76.7 100.0 0.055 0.055 0.000 11 0 no 0.000 0 0
1 16 PHE QB 31 no 100.0 100.0 0.110 0.110 0.000 14 0 no 0.030 0 0
1 17 LEU QB 18 no 100.0 99.9 0.619 0.620 0.000 18 4 no 0.033 0 0
1 17 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 46 12 no 0.000 0 0
1 18 PHE QB 11 no 100.0 99.9 3.428 3.430 0.002 21 2 no 0.076 0 0
1 19 CYS QB 34 no 93.3 99.8 0.220 0.220 0.000 14 4 no 0.074 0 0
1 21 GLU QB 58 no 3.3 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 22 HIS QB 41 no 100.0 100.0 0.011 0.011 0.000 11 0 no 0.000 0 0
1 23 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 24 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 24 PRO QD 26 no 80.0 100.0 0.011 0.011 0.000 16 4 no 0.000 0 0
1 24 PRO QG 63 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.013 0 0
1 26 ILE QG 16 no 100.0 99.9 0.159 0.159 0.000 18 2 no 0.025 0 0
1 27 LYS QB 47 no 100.0 100.0 3.870 3.871 0.001 10 0 no 0.048 0 0
1 29 GLU QB 29 no 100.0 100.0 1.065 1.065 0.000 15 4 no 0.000 0 0
1 29 GLU QG 49 no 3.3 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 30 HIS QB 21 no 100.0 100.0 0.115 0.115 0.000 17 4 no 0.000 0 0
1 31 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 PRO QD 25 no 100.0 98.9 0.435 0.440 0.005 16 4 no 0.085 0 0
1 32 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QD 3 no 100.0 100.0 0.232 0.232 0.000 38 12 no 0.000 0 0
1 34 SER QB 23 no 100.0 99.8 0.862 0.863 0.001 16 3 no 0.122 0 0
1 35 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 37 ASP QB 10 no 100.0 99.9 0.911 0.912 0.000 22 4 no 0.042 0 0
1 40 LYS QB 66 no 100.0 100.0 0.724 0.724 0.000 6 0 no 0.015 0 0
1 40 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LYS QE 69 no 10.0 100.0 0.008 0.008 0.000 5 0 no 0.000 0 0
1 42 LEU QB 28 no 100.0 100.0 0.221 0.221 0.000 15 4 no 0.031 0 0
1 42 LEU QD 1 no 36.7 100.0 0.008 0.008 0.000 48 13 no 0.000 0 0
1 43 GLY QA 22 no 100.0 99.9 3.297 3.300 0.003 16 2 no 0.100 0 0
1 44 GLU QB 46 no 40.0 100.0 0.017 0.017 0.000 10 0 no 0.006 0 0
1 45 MET QG 53 no 100.0 100.0 1.237 1.237 0.000 9 1 no 0.034 0 0
1 46 TRP QB 9 no 100.0 100.0 0.317 0.317 0.000 23 5 no 0.000 0 0
1 48 GLU QB 39 no 100.0 99.8 1.936 1.940 0.003 12 2 no 0.065 0 0
1 48 GLU QG 57 no 76.7 100.0 0.042 0.042 0.000 8 0 no 0.010 0 0
1 49 GLN QB 8 no 100.0 99.7 1.031 1.034 0.003 24 10 no 0.081 0 0
1 49 GLN QE 12 no 56.7 98.8 0.019 0.019 0.000 20 5 no 0.034 0 0
1 50 SER QB 65 no 100.0 100.0 0.975 0.975 0.000 6 0 no 0.000 0 0
1 52 LYS QB 43 no 100.0 100.0 0.383 0.383 0.000 11 1 no 0.000 0 0
1 53 ASP QB 13 no 100.0 99.5 1.672 1.680 0.008 19 4 no 0.104 0 0
1 54 LYS QB 6 no 100.0 98.7 4.025 4.079 0.054 25 6 no 0.253 0 0
1 54 LYS QG 7 no 100.0 99.2 0.599 0.604 0.005 24 5 no 0.070 0 0
1 55 GLN QB 56 no 100.0 100.0 0.160 0.160 0.000 9 4 no 0.000 0 0
1 55 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.004 0 0
1 56 PRO QB 50 no 100.0 100.0 0.102 0.102 0.000 9 0 no 0.000 0 0
1 57 TYR QB 5 no 100.0 100.0 1.675 1.676 0.000 26 4 no 0.040 0 0
1 58 GLU QB 20 no 50.0 86.7 0.004 0.005 0.001 17 0 no 0.059 0 0
1 59 GLN QB 24 no 100.0 100.0 3.407 3.409 0.001 16 4 no 0.069 0 0
1 59 GLN QE 76 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.047 0 0
1 59 GLN QG 48 no 40.0 100.0 0.068 0.068 0.000 10 4 no 0.000 0 0
1 60 LYS QD 71 no 40.0 100.0 0.015 0.015 0.000 5 3 no 0.011 0 0
1 63 LYS QG 75 no 36.7 100.0 0.328 0.328 0.000 1 0 no 0.021 0 0
1 64 LEU QB 60 no 80.0 12.5 0.000 0.000 0.000 8 4 no 0.022 0 0
1 64 LEU QD 19 no 3.3 100.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 65 LYS QB 54 no 100.0 99.7 0.394 0.395 0.001 9 2 no 0.088 0 0
1 65 LYS QG 59 no 60.0 100.0 0.031 0.031 0.000 8 2 no 0.000 0 0
1 68 TYR QB 15 no 80.0 94.5 0.116 0.123 0.007 18 0 no 0.163 0 0
1 69 GLU QB 27 no 100.0 100.0 0.362 0.362 0.000 15 4 no 0.000 0 0
1 69 GLU QG 17 no 100.0 100.0 0.509 0.509 0.000 18 4 no 0.029 0 0
1 71 ASP QB 32 no 100.0 99.7 0.008 0.008 0.000 14 2 no 0.141 0 0
1 75 TYR QB 4 no 93.3 99.8 0.185 0.185 0.000 26 2 no 0.056 0 0
1 76 ARG QB 30 no 63.3 100.0 0.182 0.182 0.000 14 0 no 0.025 0 0
1 76 ARG QG 64 no 70.0 99.9 0.255 0.255 0.000 6 0 no 0.045 0 0
1 78 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.016 0 0
stop_
save_
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