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 |
|
|
591282 |
2mqa   |
25024 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 9.3
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 57.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 304.611
_Stereo_assign_list.Total_e_high_states 658.180
_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 17 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 PHE QB 38 no 0.0 0.0 0.000 0.176 0.176 6 1 yes 1.022 1 3
1 20 PHE QD 12 yes 100.0 89.8 56.018 62.366 6.348 17 4 yes 1.060 17 50
1 20 PHE QE 46 yes 100.0 87.7 8.968 10.231 1.263 5 2 yes 1.015 2 12
1 24 LEU QB 55 no 80.0 23.5 0.208 0.884 0.676 4 0 yes 1.165 2 10
1 24 LEU QD 18 no 80.0 64.4 2.734 4.244 1.510 14 5 yes 1.044 5 15
1 28 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 28 LEU QD 3 no 100.0 85.6 29.396 34.356 4.960 26 11 yes 1.108 23 59
1 29 LEU QB 54 no 50.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 29 LEU QD 14 no 100.0 68.4 20.641 30.198 9.558 16 1 yes 2.632 27 45
1 31 SER QB 42 no 100.0 50.7 5.323 10.500 5.177 5 0 yes 2.494 12 19
1 32 GLY QA 73 no 100.0 100.0 0.088 0.088 0.000 2 0 no 0.000 0 0
1 33 ASP QB 53 no 70.0 18.4 0.005 0.027 0.022 4 0 no 0.311 0 0
1 34 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 34 PHE QD 22 no 60.0 36.1 3.017 8.356 5.339 13 10 yes 1.345 3 23
1 34 PHE QE 48 no 30.0 27.7 1.355 4.888 3.533 5 3 yes 2.371 7 9
1 35 VAL QG 10 no 100.0 13.0 1.880 14.510 12.631 17 3 yes 3.016 36 45
1 38 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 VAL QG 23 no 70.0 41.8 1.570 3.754 2.184 12 0 yes 1.919 5 18
1 50 VAL QG 9 no 60.0 49.2 3.799 7.715 3.916 18 5 yes 2.185 11 27
1 53 SER QB 72 no 90.0 90.9 0.011 0.012 0.001 2 0 no 0.214 0 0
1 54 VAL QG 1 no 100.0 85.0 39.746 46.781 7.035 28 9 yes 2.816 19 48
1 58 VAL QG 17 no 60.0 33.8 1.019 3.016 1.997 14 2 yes 2.298 4 14
1 59 GLY QA 35 yes 100.0 100.0 0.257 0.257 0.000 6 0 no 0.000 0 0
1 62 LEU QD 25 no 60.0 71.7 2.598 3.624 1.026 10 2 yes 1.035 3 10
1 63 GLY QA 71 no 90.0 94.6 0.017 0.018 0.001 2 0 no 0.076 0 0
1 64 LEU QD 19 no 70.0 56.5 3.608 6.390 2.782 13 1 yes 2.843 6 19
1 65 ASP QB 41 yes 100.0 9.5 0.107 1.121 1.014 5 0 yes 1.256 4 11
1 72 LEU QB 43 no 100.0 71.3 0.029 0.040 0.012 5 1 no 0.209 0 0
1 72 LEU QD 6 no 70.0 61.7 5.488 8.890 3.403 20 4 yes 2.355 8 31
1 73 LEU QB 59 no 50.0 84.8 0.013 0.016 0.002 3 0 no 0.154 0 0
1 73 LEU QD 16 no 30.0 28.6 1.449 5.068 3.619 14 0 yes 3.488 8 11
1 74 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 76 VAL QG 2 no 100.0 60.2 19.150 31.835 12.685 26 2 yes 2.729 33 47
1 78 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 TYR QB 32 no 70.0 96.7 0.571 0.590 0.019 7 0 no 0.261 0 0
1 79 TYR QD 27 yes 100.0 86.5 26.926 31.136 4.210 9 2 yes 1.839 13 28
1 79 TYR QE 24 yes 100.0 79.2 26.357 33.297 6.940 10 2 yes 1.153 10 26
1 80 VAL QG 7 no 50.0 11.7 1.534 13.096 11.561 20 6 yes 3.492 21 33
1 83 LEU QB 26 no 80.0 50.6 4.421 8.730 4.309 9 0 yes 2.776 14 20
1 83 LEU QD 5 no 100.0 55.0 13.881 25.232 11.351 20 2 yes 2.626 33 51
1 84 GLY QA 57 no 40.0 100.0 0.021 0.021 0.000 3 0 no 0.000 0 0
1 87 ILE QG 69 no 100.0 100.0 0.048 0.048 0.000 2 0 no 0.333 0 0
1 89 ASP QB 30 no 100.0 0.0 0.000 0.038 0.038 8 0 no 0.245 0 0
1 93 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 TYR QD 20 no 50.0 14.0 2.272 16.175 13.903 13 2 yes 3.765 31 59
1 93 TYR QE 11 no 50.0 44.0 13.464 30.609 17.144 17 4 yes 5.119 29 57
1 95 ASN QB 40 no 70.0 99.1 0.112 0.113 0.001 5 0 no 0.098 0 0
1 97 ILE QG 56 no 60.0 13.8 0.121 0.879 0.757 3 0 yes 1.227 7 7
1 101 ILE QG 45 no 10.0 0.1 0.001 1.146 1.144 5 2 yes 0.714 0 7
1 102 GLY QA 33 yes 100.0 35.1 0.670 1.907 1.237 7 2 yes 0.993 0 14
1 103 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 VAL QG 4 no 50.0 13.4 1.198 8.939 7.741 21 4 yes 2.665 28 47
1 105 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QD 47 no 80.0 85.5 4.117 4.814 0.697 5 3 yes 1.038 2 5
1 108 SER QB 66 no 90.0 55.7 0.013 0.022 0.010 2 0 no 0.309 0 0
1 109 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 SER QB 65 no 100.0 0.0 0.000 0.071 0.071 2 0 no 0.401 0 0
1 111 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 126 SER QB 50 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.184 0 0
1 127 VAL QG 13 no 50.0 12.4 1.378 11.101 9.723 17 8 yes 3.536 28 41
1 131 LEU QD 15 no 50.0 5.3 0.620 11.801 11.181 15 6 yes 4.065 19 29
1 133 SER QB 49 no 80.0 79.0 0.075 0.095 0.020 4 0 no 0.593 0 1
1 134 TYR QB 34 no 10.0 35.0 0.361 1.030 0.670 7 3 yes 1.018 1 3
1 134 TYR QD 31 no 60.0 9.4 3.213 34.013 30.800 8 4 yes 6.915 17 21
1 134 TYR QE 61 no 60.0 6.3 1.674 26.417 24.743 3 1 yes 6.902 15 15
1 135 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 VAL QG 8 no 70.0 11.1 1.523 13.710 12.187 20 9 yes 2.888 32 44
1 139 PHE QD 21 no 70.0 37.4 10.494 28.045 17.551 13 9 yes 4.034 27 46
1 139 PHE QE 29 no 70.0 41.3 7.629 18.457 10.828 9 6 yes 4.301 18 22
1 140 TYR QD 28 no 60.0 60.4 11.391 18.847 7.456 9 3 yes 3.079 12 24
1 140 TYR QE 39 no 70.0 59.6 10.980 18.429 7.449 6 3 yes 3.740 15 17
stop_
save_
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