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 |
|
|
654955 |
6zze   |
34547 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6zze
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 6.3
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 11.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 73.899
_Stereo_assign_list.Total_e_high_states 164.259
_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 MET QB 55 no 20.0 85.3 0.000 0.001 0.000 2 0 no 0.039 0 0
1 2 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QD 1 no 100.0 99.8 22.741 22.781 0.040 15 0 no 0.168 0 0
1 3 LYS QG 33 no 40.0 21.6 0.121 0.560 0.439 4 0 no 0.907 0 18
1 4 CYS QB 10 no 100.0 100.0 0.323 0.323 0.000 7 0 no 0.040 0 0
1 5 TYR QB 20 no 100.0 99.9 1.184 1.185 0.001 5 0 no 0.087 0 0
1 7 CYS QB 13 no 100.0 99.6 0.231 0.231 0.001 6 0 no 0.094 0 0
1 8 LYS QB 53 no 50.0 29.6 0.030 0.101 0.071 2 0 no 0.735 0 2
1 9 GLU QB 63 no 100.0 52.6 7.087 13.462 6.375 1 0 yes 2.988 20 20
1 10 PRO QB 52 no 100.0 54.0 0.008 0.014 0.007 2 0 no 0.239 0 0
1 10 PRO QD 51 no 60.0 99.0 0.069 0.070 0.001 2 0 no 0.096 0 0
1 13 SER QB 50 no 35.0 18.9 0.021 0.110 0.089 2 0 no 0.816 0 2
1 15 SER QB 32 no 30.0 33.0 0.011 0.033 0.022 4 0 no 0.297 0 0
1 16 CYS QB 49 no 70.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QB 62 no 65.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 19 ILE QG 31 no 20.0 0.8 0.259 31.657 31.398 4 0 yes 5.746 40 40
1 21 ARG QB 30 no 100.0 96.4 0.453 0.469 0.017 4 0 no 0.150 0 0
1 22 CYS QB 6 yes 85.0 3.9 0.505 12.903 12.398 9 4 yes 2.483 54 109
1 23 LYS QB 29 no 100.0 99.9 0.336 0.337 0.000 4 0 no 0.027 0 0
1 23 LYS QG 48 no 15.0 61.8 0.013 0.020 0.008 2 0 no 0.179 0 0
1 24 PRO QB 47 yes 100.0 98.0 0.770 0.786 0.016 2 0 no 0.124 0 0
1 24 PRO QD 28 no 100.0 100.0 0.079 0.079 0.000 4 0 no 0.282 0 0
1 24 PRO QG 61 no 100.0 100.0 0.041 0.041 0.000 1 0 no 0.000 0 0
1 26 ASP QB 5 no 100.0 99.1 3.367 3.398 0.030 9 2 yes 1.254 19 40
1 29 CYS QB 27 no 100.0 100.0 0.201 0.201 0.000 4 0 no 0.000 0 0
1 30 MET QB 12 no 100.0 50.8 9.154 18.025 8.871 7 1 yes 3.122 20 20
1 30 MET QG 11 yes 100.0 99.8 1.509 1.513 0.004 7 1 no 0.141 0 0
1 40 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PHE QB 39 no 95.0 85.4 0.032 0.037 0.005 3 0 no 0.456 0 0
1 43 ASN QB 38 no 40.0 59.5 0.019 0.032 0.013 3 0 no 0.390 0 0
1 44 GLN QB 45 no 70.0 66.5 0.052 0.078 0.026 2 0 no 0.485 0 0
1 46 PRO QB 59 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.045 0 0
1 47 VAL QG 37 no 60.0 72.2 0.065 0.090 0.025 3 0 no 0.456 0 0
1 48 VAL QG 44 no 100.0 100.0 0.449 0.449 0.000 2 0 no 0.000 0 0
1 50 ARG QB 19 no 100.0 31.3 0.411 1.311 0.900 5 0 yes 1.014 1 20
1 50 ARG QG 43 no 100.0 98.8 0.316 0.320 0.004 2 0 no 0.135 0 0
1 52 CYS QB 14 no 100.0 8.5 0.257 3.014 2.757 6 2 no 0.182 0 0
1 53 SER QB 8 no 100.0 77.1 5.184 6.724 1.539 8 2 no 0.217 0 0
1 54 SER QB 7 no 100.0 97.5 0.259 0.265 0.007 8 0 no 0.106 0 0
1 55 SER QB 18 no 100.0 95.1 0.151 0.158 0.008 5 0 no 0.089 0 0
1 56 CYS QB 26 no 100.0 21.5 0.002 0.007 0.006 4 0 no 0.097 0 0
1 60 ASP QB 36 no 80.0 32.7 0.037 0.113 0.076 3 0 no 0.478 0 0
1 61 PRO QB 58 no 80.0 100.0 0.079 0.079 0.000 1 0 no 0.000 0 0
1 61 PRO QD 25 yes 100.0 97.0 0.205 0.212 0.006 4 0 no 0.157 0 0
1 62 ASP QB 17 no 75.0 79.5 0.192 0.242 0.050 5 0 no 0.515 0 2
1 64 ILE QG 35 no 55.0 15.3 0.019 0.126 0.106 3 0 no 0.883 0 5
1 65 GLY QA 42 no 70.0 24.2 0.008 0.032 0.024 2 0 no 0.205 0 0
1 68 HIS QB 41 no 40.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 69 LEU QB 22 no 65.0 34.6 0.018 0.053 0.035 5 1 no 0.267 0 0
1 69 LEU QD 21 no 20.0 46.5 0.069 0.148 0.079 5 1 no 0.532 0 1
1 70 ILE QG 40 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 71 PHE QB 9 no 100.0 99.7 0.493 0.494 0.001 7 0 no 0.074 0 0
1 73 CYS QB 16 no 100.0 99.9 0.124 0.124 0.000 5 0 no 0.038 0 0
1 74 PHE QB 34 no 100.0 99.5 0.264 0.265 0.001 3 0 no 0.069 0 0
1 75 ARG QB 4 no 100.0 99.6 5.318 5.341 0.023 9 2 no 0.189 0 0
1 76 ASP QB 15 no 100.0 99.9 0.744 0.745 0.001 5 0 no 0.057 0 0
1 77 LEU QD 2 no 100.0 100.0 18.741 18.745 0.004 9 0 no 0.095 0 0
1 78 CYS QB 3 no 100.0 50.1 8.175 16.311 8.137 9 2 yes 2.887 20 20
1 79 ASN QB 24 no 90.0 94.4 0.042 0.044 0.002 4 0 no 0.120 0 0
1 81 GLU QB 23 no 95.0 99.3 0.049 0.049 0.000 4 0 no 0.063 0 0
1 81 GLU QG 57 no 35.0 100.0 0.020 0.020 0.000 1 0 no 0.000 0 0
1 82 LEU QD 56 no 60.0 15.0 0.048 0.324 0.275 1 0 no 0.919 0 9
stop_
save_
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