NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637930 |
6ivs   |
36220 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ivs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_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 0.069
_Stereo_assign_list.Total_e_high_states 105.988
_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 2 MET QB 65 no 25.0 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
1 2 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 ASN QD 30 no 100.0 100.0 0.548 0.548 0.000 24 6 no 0.053 0 0
1 4 ARG QB 38 no 100.0 100.0 1.277 1.278 0.001 21 6 no 0.050 0 0
1 4 ARG QD 17 no 100.0 99.5 0.619 0.622 0.003 31 10 no 0.108 0 0
1 4 ARG QG 58 no 100.0 100.0 0.366 0.366 0.000 10 4 no 0.006 0 0
1 5 LEU QB 11 no 100.0 98.6 0.079 0.080 0.001 37 14 no 0.064 0 0
1 5 LEU QD 28 no 100.0 100.0 19.705 19.705 0.000 25 9 no 0.021 0 0
1 6 GLY QA 6 no 95.0 84.7 0.001 0.001 0.000 42 8 no 0.043 0 0
1 7 ILE QG 12 no 100.0 99.7 0.074 0.074 0.000 37 20 no 0.031 0 0
1 8 ILE QG 3 no 100.0 99.9 0.944 0.945 0.001 51 29 no 0.052 0 0
1 9 TYR QB 26 no 100.0 100.0 1.872 1.872 0.000 26 9 no 0.015 0 0
1 10 GLU QB 24 no 100.0 100.0 1.021 1.021 0.000 27 12 no 0.036 0 0
1 10 GLU QG 39 no 45.0 71.6 0.002 0.003 0.001 20 10 no 0.065 0 0
1 11 ILE QG 18 no 100.0 100.0 4.510 4.512 0.001 31 12 no 0.103 0 0
1 12 GLN QB 23 no 100.0 99.8 0.588 0.590 0.001 28 19 no 0.139 0 0
1 12 GLN QE 49 no 80.0 99.7 0.640 0.641 0.002 17 12 no 0.103 0 0
1 12 GLN QG 54 no 15.0 84.1 0.005 0.006 0.001 14 10 no 0.139 0 0
1 13 GLY QA 43 no 10.0 96.3 0.000 0.000 0.000 18 3 no 0.008 0 0
1 14 MET QB 57 no 95.0 100.0 0.127 0.127 0.000 13 9 no 0.000 0 0
1 14 MET QG 56 no 85.0 100.0 0.409 0.409 0.000 13 8 no 0.006 0 0
1 15 LYS QB 20 no 20.0 54.4 0.001 0.002 0.001 31 20 no 0.053 0 0
1 15 LYS QE 32 no 95.0 99.3 0.292 0.294 0.002 24 16 no 0.109 0 0
1 15 LYS QG 19 no 100.0 100.0 1.609 1.609 0.000 31 18 no 0.010 0 0
1 17 VAL QG 2 no 100.0 99.9 3.848 3.850 0.002 53 26 no 0.069 0 0
1 18 VAL QG 40 no 100.0 100.0 12.563 12.564 0.000 19 4 no 0.069 0 0
1 19 LEU QB 4 no 100.0 99.1 0.299 0.302 0.003 46 23 no 0.099 0 0
1 19 LEU QD 1 no 100.0 100.0 21.623 21.623 0.001 59 18 no 0.051 0 0
1 21 SER QB 59 no 90.0 100.0 0.331 0.331 0.000 9 1 no 0.037 0 0
1 22 GLU QB 42 no 100.0 100.0 0.320 0.320 0.000 19 9 no 0.008 0 0
1 22 GLU QG 45 no 80.0 99.2 0.247 0.249 0.002 18 9 no 0.066 0 0
1 23 GLY QA 41 no 100.0 100.0 0.093 0.093 0.000 19 6 no 0.000 0 0
1 24 GLU QB 52 no 100.0 100.0 0.255 0.255 0.000 14 6 no 0.019 0 0
1 25 PHE QB 22 no 100.0 100.0 2.228 2.229 0.001 28 6 no 0.044 0 0
1 26 LEU QD 8 no 100.0 100.0 5.691 5.693 0.001 41 11 no 0.120 0 0
1 27 ILE QG 51 no 100.0 100.0 0.160 0.160 0.000 16 6 no 0.008 0 0
1 28 ILE QG 13 no 100.0 99.9 0.354 0.354 0.000 35 1 no 0.045 0 0
1 29 ARG QG 34 no 95.0 100.0 0.392 0.392 0.000 23 7 no 0.053 0 0
1 30 ARG QB 16 no 100.0 99.9 1.173 1.174 0.001 33 8 no 0.076 0 0
1 30 ARG QG 37 no 95.0 98.8 0.016 0.017 0.000 21 6 no 0.040 0 0
1 31 ARG QB 36 no 90.0 98.3 0.051 0.052 0.001 22 13 no 0.053 0 0
1 31 ARG QD 48 no 50.0 100.0 0.054 0.054 0.000 17 9 no 0.007 0 0
1 31 ARG QG 61 no 75.0 94.8 0.014 0.014 0.001 9 9 no 0.052 0 0
1 32 LYS QB 62 no 100.0 100.0 0.287 0.287 0.000 7 1 no 0.000 0 0
1 33 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 MET QB 9 no 100.0 99.1 0.120 0.121 0.001 39 22 no 0.057 0 0
1 34 MET QG 5 no 100.0 99.8 0.917 0.919 0.002 43 15 no 0.109 0 0
1 35 LYS QB 35 no 50.0 88.8 0.064 0.072 0.008 22 7 no 0.125 0 0
1 36 VAL QG 14 no 100.0 100.0 3.045 3.046 0.001 35 16 no 0.053 0 0
1 37 GLY QA 33 no 100.0 100.0 0.079 0.079 0.000 23 4 no 0.015 0 0
1 38 GLN QE 25 no 100.0 99.9 1.260 1.261 0.001 26 7 no 0.077 0 0
1 39 GLN QB 31 no 60.0 94.3 0.002 0.003 0.000 24 11 no 0.033 0 0
1 39 GLN QE 46 no 95.0 100.0 0.270 0.270 0.000 18 12 no 0.026 0 0
1 39 GLN QG 27 no 100.0 100.0 0.379 0.379 0.000 26 13 no 0.011 0 0
1 40 VAL QG 7 no 100.0 100.0 6.343 6.343 0.001 42 18 no 0.049 0 0
1 42 PHE QB 15 no 100.0 99.3 0.611 0.615 0.004 34 5 no 0.110 0 0
1 43 GLU QB 47 no 100.0 99.8 2.790 2.797 0.007 17 1 no 0.117 0 0
1 43 GLU QG 66 no 45.0 92.8 0.027 0.029 0.002 3 0 no 0.098 0 0
1 44 ASN QD 29 no 95.0 99.9 0.345 0.346 0.000 24 3 no 0.061 0 0
1 45 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 45 GLU QG 44 no 100.0 22.8 0.001 0.004 0.003 18 6 no 0.140 0 0
1 46 ASP QB 50 no 100.0 90.6 0.030 0.033 0.003 16 3 no 0.108 0 0
1 47 ILE QG 21 no 100.0 100.0 0.660 0.660 0.000 28 4 no 0.003 0 0
1 48 TYR QB 10 no 100.0 99.9 3.150 3.152 0.002 38 8 no 0.084 0 0
1 49 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 49 ASN QD 53 no 100.0 99.9 1.028 1.029 0.001 14 9 no 0.120 0 0
1 50 VAL QG 67 no 100.0 100.0 0.109 0.109 0.000 2 0 no 0.000 0 0
1 51 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 53 LYS QB 64 no 20.0 76.6 0.002 0.003 0.001 4 0 no 0.078 0 0
stop_
save_
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