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 |
|
|
629336 |
5oqs   |
34170 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5oqs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 24.6
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 18.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.341
_Stereo_assign_list.Total_e_high_states 82.275
_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 GLU QG 29 no 90.0 81.3 1.034 1.272 0.238 7 0 yes 1.606 2 2
1 3 TYR QB 3 no 95.0 96.2 0.854 0.888 0.034 18 3 no 0.585 0 1
1 4 LYS QB 52 no 80.0 63.3 0.085 0.135 0.049 4 0 no 0.467 0 0
1 4 LYS QG 41 yes 80.0 85.0 0.169 0.199 0.030 6 0 no 0.444 0 0
1 5 GLY QA 19 yes 100.0 94.5 0.281 0.297 0.016 9 3 no 0.209 0 0
1 6 GLU QB 44 no 70.0 74.5 0.671 0.900 0.230 6 3 no 0.005 0 0
1 7 CYS QB 36 no 100.0 98.0 1.277 1.303 0.026 7 2 no 0.632 0 1
1 8 PHE QB 40 yes 100.0 100.0 0.649 0.649 0.000 6 0 no 0.000 0 0
1 10 LYS QB 22 no 100.0 99.9 1.383 1.384 0.002 8 0 no 0.098 0 0
1 10 LYS QG 39 no 80.0 54.2 0.079 0.146 0.067 6 0 no 0.616 0 4
1 11 ASP QB 61 no 90.0 100.0 0.280 0.280 0.000 1 0 no 0.000 0 0
1 12 ASN QB 25 yes 100.0 96.1 0.463 0.482 0.019 8 3 no 0.155 0 0
1 12 ASN QD 2 yes 100.0 96.6 1.418 1.467 0.049 24 11 no 0.225 0 0
1 14 CYS QB 7 no 95.0 93.5 2.710 2.897 0.187 15 5 yes 1.322 2 2
1 15 LYS QB 12 yes 100.0 60.2 0.597 0.992 0.394 12 4 no 0.509 0 1
1 15 LYS QE 17 no 50.0 1.9 0.014 0.744 0.730 10 6 yes 1.891 4 9
1 15 LYS QG 35 no 55.0 100.0 0.020 0.020 0.000 7 2 no 0.000 0 0
1 16 TYR QB 26 no 100.0 100.0 0.242 0.242 0.000 8 5 no 0.014 0 0
1 17 LYS QB 34 no 80.0 26.8 0.051 0.189 0.138 7 2 no 0.804 0 5
1 17 LYS QE 60 no 60.0 7.4 0.011 0.149 0.138 2 2 no 0.804 0 5
1 17 LYS QG 24 no 100.0 100.0 0.247 0.247 0.000 8 2 no 0.012 0 0
1 18 ILE QG 5 yes 100.0 99.4 0.216 0.218 0.001 15 0 no 0.080 0 0
1 19 ASP QB 57 no 20.0 58.5 0.034 0.059 0.024 3 1 no 0.491 0 0
1 20 GLY QA 48 no 100.0 95.0 0.366 0.385 0.019 5 3 no 0.491 0 0
1 21 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QG 33 yes 100.0 99.9 0.434 0.434 0.001 7 2 no 0.033 0 0
1 23 TYR QB 21 no 100.0 99.6 1.478 1.484 0.006 8 0 no 0.078 0 0
1 24 LEU QB 32 no 100.0 82.0 3.040 3.708 0.667 7 2 no 0.087 0 0
1 24 LEU QD 6 no 60.0 18.0 0.893 4.953 4.061 15 4 yes 2.190 23 44
1 26 LYS QB 46 no 100.0 100.0 0.055 0.055 0.000 5 0 no 0.000 0 0
1 27 CYS QB 15 no 100.0 99.7 2.058 2.063 0.006 11 8 no 0.140 0 0
1 28 PRO QB 20 no 100.0 99.4 1.171 1.178 0.007 8 0 no 0.152 0 0
1 28 PRO QD 10 no 100.0 75.0 7.570 10.093 2.523 13 8 no 0.118 0 0
1 28 PRO QG 51 no 55.0 100.0 0.018 0.018 0.000 4 0 no 0.000 0 0
1 29 SER QB 47 no 95.0 100.0 0.607 0.607 0.000 5 2 no 0.000 0 0
1 32 ASN QB 50 no 70.0 73.3 0.074 0.101 0.027 4 0 no 0.494 0 0
1 32 ASN QD 58 no 75.0 100.0 0.349 0.349 0.000 2 0 no 0.000 0 0
1 34 LYS QG 31 no 80.0 92.6 0.022 0.024 0.002 7 2 no 0.105 0 0
1 35 CYS QB 14 no 100.0 98.6 0.821 0.833 0.012 11 0 no 0.160 0 0
1 36 GLU QG 43 no 65.0 59.8 0.258 0.431 0.173 6 1 no 0.589 0 2
1 38 ASP QB 23 no 45.0 21.5 0.232 1.077 0.845 8 1 yes 0.933 0 11
1 39 GLY QA 37 yes 100.0 67.7 2.848 4.209 1.361 7 4 yes 1.166 14 14
1 40 ASN QB 11 no 100.0 99.9 0.949 0.951 0.001 12 3 no 0.107 0 0
1 40 ASN QD 9 yes 85.0 37.5 0.117 0.313 0.196 14 3 yes 1.355 2 2
1 41 LYS QD 55 no 30.0 95.1 0.195 0.206 0.010 3 0 no 0.347 0 0
1 42 CYS QB 18 no 95.0 73.8 0.309 0.419 0.110 9 3 no 0.632 0 1
1 44 TYR QB 4 no 100.0 100.0 5.494 5.494 0.000 18 6 no 0.030 0 0
1 45 ASP QB 13 yes 100.0 99.8 1.577 1.579 0.002 11 0 no 0.084 0 0
1 46 SER QB 38 no 75.0 97.4 0.322 0.331 0.009 6 0 no 0.296 0 0
1 47 TYR QB 30 no 100.0 100.0 1.394 1.394 0.000 7 1 no 0.001 0 0
1 48 ASN QB 16 no 100.0 100.0 0.308 0.308 0.000 10 2 no 0.016 0 0
1 48 ASN QD 8 yes 100.0 98.9 0.297 0.300 0.003 14 3 no 0.120 0 0
1 49 ARG QB 28 no 100.0 100.0 1.442 1.442 0.000 7 0 no 0.041 0 0
1 49 ARG QG 27 no 80.0 99.3 0.088 0.088 0.001 7 0 no 0.115 0 0
1 51 VAL QG 1 yes 100.0 100.0 11.191 11.196 0.005 28 9 no 0.118 0 0
1 52 LYS QB 45 no 100.0 100.0 1.470 1.471 0.000 5 0 no 0.055 0 0
1 52 LYS QG 42 yes 85.0 64.5 2.562 3.973 1.411 6 1 yes 2.525 15 15
1 53 CYS QB 56 yes 100.0 99.9 2.518 2.520 0.002 3 1 no 0.097 0 0
1 54 ASP QB 53 no 50.0 42.2 0.699 1.655 0.956 4 1 yes 1.252 9 20
1 55 PHE QB 49 no 50.0 2.7 0.013 0.497 0.484 4 0 yes 1.296 6 6
1 57 HIS QB 54 no 70.0 93.2 0.908 0.975 0.067 3 0 yes 1.475 11 14
stop_
save_
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