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 |
|
|
654927 |
6zss   |
34532 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6zss
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.5
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 25.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 249.825
_Stereo_assign_list.Total_e_high_states 333.785
_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 CYS QB 10 no 100.0 20.1 9.219 45.829 36.610 7 2 yes 6.158 40 40
1 5 TYR QB 21 no 40.0 0.2 0.097 64.508 64.411 5 0 yes 8.246 20 20
1 6 GLN QB 7 no 80.0 12.0 0.026 0.213 0.188 8 2 no 0.561 0 4
1 6 GLN QE 13 no 75.0 58.9 0.041 0.069 0.028 7 7 no 0.378 0 0
1 6 GLN QG 3 no 80.0 63.6 0.148 0.233 0.085 10 2 no 0.398 0 0
1 7 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 GLU QB 49 no 80.0 17.7 3.018 17.041 14.023 3 0 yes 4.458 20 20
1 8 GLU QG 69 no 10.0 57.9 0.020 0.034 0.014 2 0 no 0.500 0 1
1 9 GLU QB 11 no 100.0 95.5 0.454 0.476 0.022 7 4 no 0.235 0 0
1 9 GLU QG 48 no 60.0 24.4 0.012 0.048 0.036 3 0 no 0.629 0 2
1 10 PHE QB 47 no 70.0 69.5 0.024 0.035 0.011 3 0 no 0.235 0 0
1 11 GLN QB 51 no 100.0 100.0 0.002 0.002 0.000 3 1 no 0.126 0 0
1 11 GLN QE 12 no 75.0 76.4 0.042 0.055 0.013 7 7 no 0.186 0 0
1 11 GLN QG 29 no 80.0 57.4 0.008 0.014 0.006 4 2 no 0.268 0 0
1 12 LEU QB 68 no 100.0 98.7 0.182 0.184 0.002 2 0 no 0.090 0 0
1 12 LEU QD 6 no 75.0 21.8 0.292 1.341 1.049 8 2 yes 1.563 4 4
1 13 ASN QD 52 yes 90.0 99.0 1.328 1.342 0.014 3 2 no 0.200 0 0
1 14 ASN QB 27 no 85.0 63.1 0.019 0.031 0.011 4 1 no 0.578 0 2
1 14 ASN QD 70 no 70.0 99.3 0.573 0.577 0.004 2 1 no 0.262 0 0
1 15 ASP QB 67 no 100.0 80.2 0.005 0.006 0.001 2 0 no 0.146 0 0
1 16 CYS QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 SER QB 46 no 40.0 40.3 0.044 0.109 0.065 3 0 no 0.585 0 1
1 18 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 65 yes 100.0 98.5 0.222 0.226 0.003 2 0 no 0.123 0 0
1 19 PRO QD 45 no 100.0 100.0 0.022 0.022 0.000 3 0 no 0.227 0 0
1 19 PRO QG 79 no 95.0 100.0 0.042 0.042 0.000 1 0 no 0.000 0 0
1 20 GLU QG 44 no 50.0 22.9 0.108 0.472 0.364 3 0 yes 1.521 3 10
1 21 PHE QB 20 no 100.0 50.2 8.563 17.060 8.497 5 0 yes 3.176 20 20
1 22 ILE QG 19 no 100.0 99.5 1.485 1.492 0.007 5 0 no 0.119 0 0
1 23 VAL QG 1 no 100.0 97.2 1.863 1.917 0.054 13 5 no 0.279 0 0
1 24 ASN QD 15 no 85.0 76.8 0.081 0.106 0.025 6 0 no 0.378 0 0
1 25 CYS QB 64 yes 100.0 100.0 0.113 0.113 0.000 2 0 no 0.025 0 0
1 30 GLN QB 43 no 60.0 13.3 3.530 26.497 22.967 3 0 yes 7.388 20 20
1 30 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.008 0 0
1 30 GLN QG 28 no 60.0 65.9 0.020 0.030 0.010 4 2 no 0.318 0 0
1 32 MET QB 9 no 65.0 55.4 1.535 2.771 1.236 7 0 yes 1.749 11 14
1 32 MET QG 42 no 95.0 99.8 0.478 0.479 0.001 3 0 no 0.105 0 0
1 33 CYS QB 5 no 100.0 100.0 0.080 0.080 0.000 8 2 no 0.323 0 0
1 34 GLN QG 26 no 80.0 43.9 0.028 0.064 0.036 4 0 no 0.530 0 1
1 35 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 VAL QG 14 no 100.0 100.0 4.107 4.107 0.000 6 0 no 0.014 0 0
1 38 MET QB 41 no 65.0 1.7 0.405 23.959 23.554 3 0 yes 6.121 20 20
1 38 MET QG 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 GLU QB 76 no 45.0 2.5 0.018 0.725 0.707 1 0 yes 1.499 6 11
1 39 GLU QG 63 no 60.0 0.8 0.142 17.509 17.367 2 0 yes 4.887 20 24
1 40 GLN QB 25 no 100.0 93.8 4.331 4.618 0.287 4 0 no 0.967 0 9
1 40 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 61 no 50.0 38.2 0.073 0.190 0.117 2 0 yes 0.653 0 10
1 45 MET QB 40 no 75.0 51.0 0.010 0.019 0.009 3 0 no 0.487 0 0
1 46 TYR QB 60 no 100.0 99.5 0.074 0.074 0.000 2 0 no 0.088 0 0
1 47 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 ARG QD 59 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.236 0 0
1 47 ARG QG 39 no 30.0 8.6 0.001 0.015 0.014 3 0 no 0.445 0 0
1 48 LYS QB 18 no 85.0 33.3 3.916 11.760 7.844 5 0 yes 3.562 22 31
1 48 LYS QG 38 no 50.0 83.4 0.025 0.030 0.005 3 0 no 0.272 0 0
1 49 SER QB 74 no 90.0 79.2 0.170 0.214 0.045 1 0 no 0.776 0 1
1 50 CYS QB 37 no 100.0 100.0 0.175 0.175 0.000 3 0 no 0.000 0 0
1 52 SER QB 73 no 95.0 99.9 0.007 0.007 0.000 1 0 no 0.348 0 0
1 57 LEU QB 17 yes 95.0 12.0 5.062 42.283 37.222 5 0 yes 6.033 40 40
1 58 ILE QG 24 no 55.0 9.1 0.124 1.361 1.238 4 0 yes 1.679 11 11
1 60 SER QB 16 yes 100.0 99.9 1.197 1.198 0.001 5 0 no 0.104 0 0
1 63 TYR QB 58 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.094 0 0
1 67 CYS QB 36 no 50.0 44.5 0.249 0.560 0.311 3 0 yes 1.607 5 8
1 68 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 SER QB 8 no 85.0 8.6 0.029 0.342 0.313 7 0 yes 1.770 2 2
1 75 VAL QG 35 no 100.0 100.0 0.691 0.691 0.000 3 0 no 0.000 0 0
1 76 CYS QB 55 no 85.0 51.4 0.039 0.077 0.037 2 0 no 0.717 0 2
1 77 ILE QG 34 no 95.0 92.0 0.351 0.382 0.030 3 0 no 0.733 0 1
1 79 CYS QB 33 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.066 0 0
1 80 CYS QB 23 no 100.0 99.7 0.012 0.012 0.000 4 0 no 0.265 0 0
1 81 ASN QB 32 no 100.0 98.5 0.301 0.306 0.005 3 0 no 0.191 0 0
1 83 PRO QB 31 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 83 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PRO QG 72 no 85.0 99.9 0.168 0.168 0.000 1 0 no 0.047 0 0
1 84 LEU QB 30 no 100.0 100.0 0.024 0.024 0.000 3 0 no 0.000 0 0
1 84 LEU QD 2 yes 80.0 85.6 14.569 17.022 2.453 10 0 yes 2.090 24 24
1 85 CYS QB 22 no 100.0 51.2 8.371 16.352 7.981 4 0 yes 3.233 20 20
1 86 ASN QB 53 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 86 ASN QD 4 no 85.0 92.0 5.590 6.076 0.486 9 4 yes 0.950 0 21
stop_
save_
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