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 |
|
|
572633 |
2ru6   |
11547 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ru6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 11.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.238
_Stereo_assign_list.Total_e_high_states 243.332
_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 GLN QB 68 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.172 0 0
1 2 GLN QE 24 no 80.0 92.7 0.997 1.076 0.079 10 0 no 0.562 0 3
1 2 GLN QG 18 no 80.0 98.4 0.428 0.435 0.007 11 0 no 0.252 0 0
1 3 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 4 PHE QB 15 no 100.0 99.7 1.265 1.269 0.004 13 0 no 0.224 0 0
1 5 VAL QG 13 no 100.0 99.2 23.326 23.514 0.187 14 2 no 0.628 0 1
1 6 LYS QB 67 no 75.0 83.6 0.063 0.075 0.012 4 0 no 0.356 0 0
1 6 LYS QG 23 no 100.0 71.0 2.308 3.252 0.945 10 0 yes 2.498 5 7
1 8 LEU QD 48 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.265 0 0
1 10 GLY QA 85 no 0.0 0.0 0.000 0.649 0.649 2 0 yes 2.003 5 7
1 11 LYS QG 47 no 75.0 95.6 0.542 0.567 0.025 6 0 no 0.580 0 1
1 13 ILE QG 46 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.093 0 0
1 15 LEU QD 11 no 100.0 98.5 14.420 14.640 0.219 16 1 no 0.791 0 4
1 16 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 16 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 17 VAL QG 2 no 100.0 96.0 41.810 43.573 1.763 28 7 yes 1.406 13 38
1 18 GLU QB 26 no 100.0 99.8 0.202 0.202 0.000 10 3 no 0.059 0 0
1 18 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 19 PRO QD 31 no 100.0 70.4 0.632 0.898 0.266 9 3 yes 0.903 0 10
1 19 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASP QB 20 no 100.0 99.9 1.065 1.066 0.001 11 5 no 0.069 0 0
1 23 ILE QG 22 no 100.0 97.0 0.495 0.511 0.015 10 0 no 0.254 0 0
1 25 ASN QB 42 no 70.0 93.5 0.040 0.043 0.003 8 2 no 0.130 0 0
1 25 ASN QD 30 no 100.0 41.6 0.690 1.657 0.967 9 0 yes 1.379 6 25
1 26 VAL QG 5 no 100.0 99.7 19.916 19.981 0.065 21 5 no 0.432 0 0
1 27 LYS QB 53 no 95.0 99.8 0.361 0.362 0.001 5 0 no 0.065 0 0
1 27 LYS QG 63 no 95.0 97.1 0.054 0.056 0.002 4 0 no 0.092 0 0
1 29 LYS QB 41 no 100.0 99.5 0.402 0.404 0.002 8 2 no 0.168 0 0
1 29 LYS QD 43 no 100.0 99.8 1.209 1.212 0.002 8 3 no 0.114 0 0
1 29 LYS QG 52 no 100.0 99.7 0.546 0.548 0.002 5 0 no 0.089 0 0
1 30 ILE QG 51 no 100.0 99.6 1.851 1.859 0.007 5 0 no 0.130 0 0
1 31 GLN QB 29 no 100.0 99.9 2.804 2.807 0.003 10 4 no 0.104 0 0
1 31 GLN QE 8 no 100.0 99.6 3.143 3.155 0.013 19 8 no 0.133 0 0
1 31 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ASP QB 61 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.157 0 0
1 33 LYS QB 19 no 95.0 79.3 0.018 0.022 0.005 11 1 no 0.122 0 0
1 34 GLU QB 37 no 0.0 0.0 0.000 0.231 0.231 8 0 no 0.839 0 8
1 34 GLU QG 21 no 100.0 96.7 0.202 0.209 0.007 10 0 no 0.125 0 0
1 36 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QD 40 no 100.0 100.0 0.860 0.860 0.000 8 2 no 0.027 0 0
1 38 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 PRO QD 28 no 90.0 99.0 0.107 0.108 0.001 10 4 no 0.083 0 0
1 38 PRO QG 87 no 100.0 100.0 0.322 0.322 0.000 1 0 no 0.000 0 0
1 39 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 GLN QE 70 no 80.0 0.9 0.003 0.291 0.289 4 2 no 0.364 0 0
1 40 GLN QG 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 41 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QD 14 no 0.0 0.0 0.000 0.002 0.002 14 10 no 0.160 0 0
1 43 LEU QB 69 no 100.0 0.0 0.000 0.006 0.006 4 2 no 0.261 0 0
1 43 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 27 no 100.0 97.3 0.120 0.123 0.003 10 4 no 0.074 0 0
1 45 PHE QB 17 no 100.0 98.4 0.575 0.584 0.009 12 6 no 0.266 0 0
1 47 GLY QA 73 no 100.0 99.0 1.138 1.150 0.012 3 0 no 0.256 0 0
1 48 LYS QB 50 no 100.0 0.0 0.000 0.038 0.038 6 2 no 0.615 0 1
1 48 LYS QD 49 no 100.0 0.0 0.000 0.104 0.104 6 2 no 0.853 0 3
1 49 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLN QG 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.142 0 0
1 50 LEU QB 39 no 100.0 99.3 1.351 1.361 0.010 8 2 no 0.339 0 0
1 50 LEU QD 1 no 100.0 99.4 35.337 35.546 0.209 43 14 no 0.853 0 3
1 51 GLU QB 36 no 100.0 99.5 3.813 3.831 0.018 8 0 no 0.272 0 0
1 51 GLU QG 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 52 ASP QB 57 no 90.0 93.6 0.162 0.173 0.011 4 0 no 0.452 0 0
1 54 ARG QB 35 no 100.0 97.7 0.551 0.564 0.013 8 0 no 0.508 0 1
1 54 ARG QD 45 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.307 0 0
1 54 ARG QG 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 56 LEU QB 16 no 100.0 98.3 0.977 0.994 0.017 13 4 no 0.196 0 0
1 56 LEU QD 3 no 100.0 99.6 17.490 17.553 0.064 24 8 no 0.477 0 0
1 57 SER QB 55 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 58 ASP QB 34 no 0.0 0.0 0.000 1.529 1.529 8 0 yes 1.788 13 14
1 59 TYR QB 12 no 100.0 100.0 0.065 0.065 0.000 15 6 no 0.524 0 1
1 61 ILE QG 10 no 100.0 99.7 0.814 0.816 0.002 17 4 no 0.072 0 0
1 62 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QB 33 no 100.0 97.8 0.880 0.900 0.020 8 0 no 0.270 0 0
1 63 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 76 no 100.0 0.0 0.000 0.072 0.072 2 0 no 0.755 0 2
1 65 SER QB 25 no 100.0 0.0 0.000 0.064 0.064 10 2 no 0.535 0 1
1 67 LEU QB 44 no 100.0 100.0 0.410 0.410 0.000 8 4 no 0.000 0 0
1 67 LEU QD 7 no 100.0 95.3 14.590 15.312 0.722 19 7 yes 1.028 1 20
1 68 HIS QB 6 no 100.0 16.3 1.505 9.259 7.754 20 8 yes 2.931 36 41
1 69 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 69 LEU QD 4 no 100.0 99.5 4.307 4.327 0.020 23 7 no 0.161 0 0
1 70 VAL QG 9 no 75.0 48.8 9.922 20.324 10.402 17 2 yes 2.222 44 83
1 71 LEU QB 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0
1 71 LEU QD 38 no 50.0 85.7 2.006 2.340 0.334 8 2 yes 1.504 2 7
1 72 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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