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 |
|
|
525733 |
2l7j   |
17358 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 5.9
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 43.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 282.195
_Stereo_assign_list.Total_e_high_states 477.547
_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 3 VAL QG 32 no 85.0 0.0 0.000 3.845 3.845 10 8 no 0.828 0 2
1 4 GLN QB 31 no 40.0 19.9 0.637 3.204 2.567 10 4 yes 1.698 26 52
1 4 GLN QG 20 no 85.0 0.0 0.000 4.097 4.097 12 4 yes 1.776 36 61
1 5 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 5 TYR QD 41 no 50.0 6.9 1.106 16.116 15.010 8 2 yes 3.721 30 45
1 5 TYR QE 58 no 50.0 20.3 2.892 14.273 11.381 5 2 yes 3.386 35 52
1 7 PRO QB 23 no 100.0 98.6 1.876 1.903 0.027 11 1 no 0.375 0 0
1 9 VAL QG 30 no 100.0 0.0 0.000 0.585 0.585 10 4 no 0.567 0 2
1 11 ILE QG 16 no 65.0 2.8 0.834 29.737 28.903 13 3 yes 2.767 111 115
1 12 GLU QB 33 no 100.0 83.8 0.450 0.537 0.087 9 0 no 0.589 0 2
1 14 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 18 TRP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 TYR QB 19 no 100.0 69.7 1.045 1.498 0.453 12 3 yes 1.018 1 13
1 19 TYR QD 67 no 90.0 63.3 5.330 8.422 3.092 3 0 yes 2.513 16 19
1 19 TYR QE 82 no 95.0 94.7 7.376 7.790 0.414 2 1 yes 2.021 1 8
1 20 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 GLN QB 46 no 100.0 77.8 1.783 2.292 0.509 7 1 no 0.528 0 1
1 21 GLN QG 42 no 95.0 0.0 0.000 55.248 55.248 8 4 yes 6.726 40 40
1 22 ARG QD 80 no 100.0 0.0 0.000 0.404 0.404 2 0 no 0.922 0 11
1 22 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 12 no 90.0 74.6 2.431 3.258 0.827 14 2 yes 1.290 3 19
1 25 VAL QG 1 no 100.0 99.6 26.380 26.475 0.095 29 10 no 0.778 0 3
1 26 LYS QB 3 no 100.0 74.4 4.156 5.583 1.428 20 7 yes 1.709 8 37
1 26 LYS QD 15 yes 95.0 9.9 0.411 4.145 3.734 14 5 yes 3.266 16 34
1 26 LYS QG 22 no 80.0 11.8 0.248 2.099 1.851 11 1 yes 1.394 17 36
1 27 LEU QD 28 no 100.0 0.0 0.000 0.035 0.035 10 0 no 0.441 0 0
1 29 CYS QB 6 no 60.0 31.6 1.647 5.211 3.564 16 2 yes 2.430 13 46
1 30 LYS QB 8 no 100.0 68.4 5.160 7.547 2.387 15 2 yes 1.124 4 76
1 30 LYS QD 56 no 0.0 0.0 0.000 0.145 0.145 6 2 no 0.900 0 5
1 30 LYS QG 27 no 100.0 0.0 0.000 1.938 1.938 10 0 yes 1.771 16 33
1 32 ASP QB 38 no 100.0 0.0 0.000 0.461 0.461 8 0 yes 0.873 0 14
1 34 ASN QB 2 no 55.0 2.4 0.303 12.450 12.147 22 11 yes 2.571 65 129
1 39 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 40 TYR QB 55 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.253 0 0
1 40 TYR QD 68 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.029 0 0
1 41 HIS QB 66 no 100.0 0.0 0.000 0.440 0.440 4 4 no 0.588 0 2
1 45 LEU QD 37 no 100.0 0.0 0.000 0.772 0.772 8 0 yes 1.328 7 15
1 47 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 52 no 45.0 88.1 0.019 0.021 0.003 6 0 no 0.221 0 0
1 50 PRO QD 35 no 100.0 82.1 1.657 2.018 0.361 9 6 no 0.682 0 2
1 51 LYS QG 51 no 100.0 0.0 0.000 0.116 0.116 6 0 no 0.580 0 3
1 53 VAL QG 14 no 100.0 0.0 0.000 1.478 1.478 14 4 yes 1.466 13 25
1 54 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 50 no 50.0 13.4 4.181 31.217 27.036 6 0 yes 4.294 73 77
1 56 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QD 61 no 100.0 0.0 0.000 0.050 0.050 4 0 no 0.279 0 0
1 61 PHE QD 25 no 55.0 23.8 7.074 29.750 22.675 11 5 yes 5.614 64 88
1 61 PHE QE 75 no 55.0 13.6 2.248 16.584 14.336 2 0 yes 4.710 32 35
1 62 PHE QB 24 no 100.0 88.0 1.709 1.942 0.233 11 3 yes 0.641 0 10
1 62 PHE QD 29 no 100.0 93.2 26.336 28.256 1.919 10 1 yes 1.566 20 21
1 62 PHE QE 47 no 100.0 99.8 25.427 25.479 0.051 7 2 no 0.337 0 0
1 63 ARG QG 60 no 95.0 0.0 0.000 0.164 0.164 4 0 no 0.663 0 6
1 64 GLY QA 44 no 100.0 0.0 0.000 0.161 0.161 8 6 no 0.722 0 4
1 65 PRO QB 39 no 90.0 47.1 0.507 1.076 0.569 8 1 yes 1.197 2 15
1 65 PRO QD 57 no 100.0 100.0 1.093 1.093 0.000 5 2 no 0.063 0 0
1 65 PRO QG 65 no 100.0 0.0 0.000 0.161 0.161 4 4 no 0.722 0 4
1 66 ILE QG 84 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.083 0 0
1 68 TYR QB 59 no 100.0 0.0 0.000 0.097 0.097 4 0 no 0.580 0 2
1 68 TYR QD 45 no 55.0 26.0 6.335 24.371 18.036 7 0 yes 5.528 27 46
1 68 TYR QE 74 no 55.0 78.5 0.997 1.270 0.273 2 0 yes 1.706 2 5
1 70 LEU QB 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 72 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 TYR QB 4 no 100.0 73.5 1.712 2.329 0.617 18 5 yes 1.065 1 11
1 74 TYR QD 85 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.263 0 0
1 74 TYR QE 34 no 100.0 98.4 20.660 20.986 0.326 9 5 no 0.819 0 8
1 75 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 76 CYS QB 7 yes 85.0 23.7 8.158 34.487 26.329 16 7 yes 3.803 84 118
1 77 GLU QB 10 no 100.0 77.8 2.589 3.326 0.737 15 6 yes 1.357 3 19
1 77 GLU QG 83 no 100.0 0.0 0.000 0.007 0.007 2 2 no 0.272 0 0
1 80 ASN QB 36 no 100.0 0.0 0.000 0.346 0.346 8 0 yes 0.878 0 12
1 81 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ILE QG 5 yes 100.0 86.5 4.219 4.876 0.656 17 5 no 0.933 0 12
1 83 GLY QA 26 no 100.0 95.5 1.049 1.098 0.049 10 0 no 0.338 0 0
1 85 ARG QB 21 no 100.0 99.5 3.082 3.098 0.016 11 1 no 0.375 0 0
1 85 ARG QD 70 no 0.0 0.0 0.000 0.418 0.418 2 0 yes 1.155 4 10
1 85 ARG QG 17 no 90.0 84.4 2.427 2.877 0.450 12 0 yes 1.440 1 10
1 86 SER QB 9 no 100.0 85.7 3.029 3.536 0.507 15 4 yes 0.975 0 16
1 87 GLY QA 13 yes 90.0 49.8 1.316 2.643 1.327 14 4 yes 1.350 6 38
1 88 GLN QB 11 yes 100.0 68.1 0.531 0.780 0.249 14 2 no 0.597 0 5
1 88 GLN QG 40 no 0.0 0.0 0.000 0.422 0.422 8 2 no 0.723 0 6
1 89 VAL QG 18 no 100.0 47.0 4.925 10.481 5.556 12 2 yes 2.933 32 45
1 90 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 VAL QG 49 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.139 0 0
1 93 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.093 0 0
stop_
save_
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