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 |
|
|
577815 |
2mmx   |
19870 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mmx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 7.6
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 29.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 992.289
_Stereo_assign_list.Total_e_high_states 1126.328
_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 1 ASN QB 63 no 60.0 3.4 2.893 85.546 82.653 4 3 yes 12.912 20 20
1 1 ASN QD 20 no 75.0 3.5 12.594 364.703 352.109 11 7 yes 11.773 100 100
1 2 PHE QB 70 yes 75.0 11.0 1.584 14.449 12.864 3 0 yes 6.094 29 33
1 3 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 69 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 LEU QD 81 no 55.0 99.9 0.344 0.345 0.000 2 0 no 0.063 0 0
1 6 GLN QB 62 no 10.0 100.0 0.001 0.001 0.000 4 3 no 0.000 0 0
1 6 GLN QE 28 no 55.0 17.1 0.639 3.743 3.104 9 4 yes 4.069 16 17
1 6 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 HIS QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 SER QB 10 no 40.0 99.6 0.035 0.035 0.000 15 0 no 0.054 0 0
1 10 VAL QG 9 no 60.0 36.9 0.217 0.588 0.371 15 0 yes 1.972 3 8
1 11 SER QB 13 no 5.0 100.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 12 GLU QB 12 no 10.0 83.0 0.009 0.011 0.002 15 7 no 0.191 0 0
1 12 GLU QG 21 no 25.0 100.0 0.002 0.002 0.000 11 8 no 0.000 0 0
1 13 SER QB 39 no 100.0 51.5 2.334 4.533 2.198 6 1 yes 2.228 11 16
1 14 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 GLY QA 38 no 95.0 84.6 0.327 0.386 0.059 7 2 no 0.577 0 1
1 16 LYS QG 61 no 100.0 95.1 1.143 1.202 0.059 4 2 no 0.577 0 1
1 18 VAL QG 3 no 60.0 99.3 0.264 0.266 0.002 27 6 no 0.191 0 0
1 20 ILE QG 80 no 45.0 37.9 1.672 4.408 2.736 2 0 yes 3.223 17 20
1 21 SER QB 18 no 85.0 100.0 0.114 0.114 0.000 11 0 no 0.000 0 0
1 22 CYS QB 26 no 45.0 6.4 0.183 2.857 2.674 9 0 yes 1.581 24 51
1 24 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 SER QB 54 no 100.0 100.0 2.284 2.284 0.000 4 0 no 0.000 0 0
1 29 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 TYR QB 99 yes 100.0 100.0 0.304 0.304 0.000 1 0 no 0.000 0 0
1 34 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 35 GLN QB 33 no 75.0 100.0 0.282 0.282 0.000 8 1 no 0.000 0 0
1 35 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 36 TRP QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 TYR QB 46 no 90.0 99.8 0.184 0.184 0.000 5 0 no 0.081 0 0
1 37 TYR QD 45 no 35.0 96.0 0.262 0.273 0.011 5 0 no 0.281 0 0
1 38 GLN QE 32 no 95.0 100.0 0.619 0.619 0.000 8 1 no 0.000 0 0
1 39 GLN QE 67 no 100.0 50.0 0.000 0.000 0.000 3 0 no 0.039 0 0
1 39 GLN QG 79 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 SER QB 90 no 60.0 32.1 0.578 1.803 1.224 2 1 yes 2.324 13 14
1 45 PRO QB 105 no 90.0 33.9 0.925 2.727 1.803 1 1 yes 1.364 1 3
1 48 VAL QG 4 no 90.0 66.4 1.424 2.144 0.720 26 3 yes 1.069 3 21
1 49 ILE QG 34 no 100.0 16.8 4.954 29.517 24.564 8 4 yes 2.654 61 71
1 50 TYR QB 77 no 100.0 100.0 1.033 1.033 0.000 2 0 no 0.000 0 0
1 50 TYR QD 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLU QB 89 no 20.0 100.0 0.054 0.054 0.000 2 1 no 0.000 0 0
1 51 GLU QG 88 no 40.0 100.0 0.051 0.051 0.000 2 1 no 0.000 0 0
1 52 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 53 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 54 GLN QB 43 no 60.0 6.1 0.063 1.033 0.970 6 3 yes 1.330 11 15
1 54 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 54 GLN QG 16 no 55.0 100.0 0.042 0.042 0.000 12 9 no 0.000 0 0
1 55 ARG QB 75 no 45.0 8.6 0.666 7.765 7.099 2 0 yes 3.857 16 16
1 55 ARG QD 87 no 35.0 100.0 0.072 0.072 0.000 2 1 no 0.000 0 0
1 55 ARG QG 58 no 65.0 47.5 0.605 1.275 0.669 4 1 yes 1.795 5 7
1 56 PRO QB 74 no 5.0 100.0 0.001 0.001 0.000 3 2 no 0.000 0 0
1 56 PRO QD 86 no 100.0 100.0 0.581 0.581 0.000 2 1 no 0.000 0 0
1 58 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 VAL QG 5 no 100.0 99.9 4.847 4.854 0.007 26 6 no 0.315 0 0
1 60 PRO QB 42 no 100.0 57.7 8.871 15.381 6.510 6 2 yes 3.129 13 18
1 61 ASP QB 72 no 90.0 9.7 6.170 63.599 57.429 3 1 yes 7.963 20 20
1 63 PHE QB 23 no 100.0 61.9 1.848 2.985 1.137 10 1 yes 0.999 0 43
1 63 PHE QD 71 yes 75.0 69.8 2.577 3.692 1.115 3 1 yes 2.692 5 5
1 64 SER QB 15 yes 100.0 5.4 1.384 25.588 24.204 12 3 yes 3.726 60 60
1 65 GLY QA 37 no 100.0 85.3 1.370 1.606 0.236 7 2 no 0.000 0 0
1 66 SER QB 53 no 65.0 8.1 0.714 8.785 8.072 4 0 yes 2.983 36 40
1 67 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 ASP QB 65 no 100.0 100.0 0.657 0.657 0.000 3 0 no 0.000 0 0
1 71 SER QB 17 yes 95.0 24.4 4.866 19.971 15.105 11 0 yes 4.016 38 39
1 72 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 72 ASN QD 85 no 95.0 18.8 3.282 17.433 14.151 2 1 yes 4.949 19 19
1 73 SER QB 25 yes 100.0 100.0 0.213 0.213 0.000 9 0 no 0.000 0 0
1 75 SER QB 8 no 55.0 7.0 0.058 0.828 0.771 15 0 yes 1.080 3 19
1 76 LEU QB 57 no 70.0 93.0 0.125 0.134 0.009 4 1 no 0.434 0 0
1 79 SER QB 22 no 70.0 1.4 0.010 0.705 0.695 10 0 yes 1.495 4 17
1 80 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 LEU QD 41 no 60.0 100.0 0.004 0.004 0.000 6 2 no 0.000 0 0
1 82 LYS QB 49 no 100.0 27.5 21.795 79.226 57.430 5 3 yes 9.015 20 20
1 82 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 82 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 84 GLU QB 31 yes 85.0 17.1 6.409 37.500 31.091 8 1 yes 6.649 33 35
1 85 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 86 GLU QB 2 no 100.0 98.7 1.536 1.556 0.021 30 11 no 0.224 0 0
1 86 GLU QG 6 no 100.0 97.6 2.183 2.237 0.053 19 6 no 0.398 0 0
1 89 TYR QB 60 no 100.0 100.0 0.860 0.860 0.000 4 2 no 0.000 0 0
1 90 TYR QB 64 no 100.0 100.0 0.083 0.083 0.000 3 0 no 0.645 0 4
1 94 TYR QB 59 no 60.0 98.0 0.633 0.646 0.013 4 2 no 0.000 0 0
1 95 ASP QB 84 no 65.0 100.0 0.235 0.235 0.000 2 1 no 0.000 0 0
1 96 SER QB 104 no 55.0 100.0 0.107 0.107 0.000 1 1 no 0.000 0 0
1 97 SER QB 50 no 65.0 5.7 16.171 283.320 267.149 5 4 yes 9.470 80 80
1 98 ASN QB 7 no 95.0 11.8 0.000 0.000 0.000 16 6 no 0.010 0 0
1 98 ASN QD 35 no 10.0 100.0 0.013 0.013 0.000 8 6 no 0.000 0 0
1 100 VAL QG 40 no 50.0 17.9 0.374 2.088 1.713 6 2 yes 2.095 11 13
1 101 VAL QG 52 no 65.0 26.4 0.554 2.098 1.544 4 0 yes 2.772 12 21
1 102 PHE QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 GLY QA 56 yes 75.0 11.2 0.992 8.879 7.887 4 1 yes 2.568 30 34
1 108 LEU QB 48 no 100.0 100.0 0.338 0.338 0.000 5 2 no 0.000 0 0
1 108 LEU QD 24 no 100.0 100.0 2.689 2.689 0.000 10 3 no 0.010 0 0
1 110 VAL QG 1 no 100.0 95.5 1.124 1.177 0.053 38 10 no 0.398 0 0
1 111 LEU QB 47 no 30.0 100.0 0.023 0.023 0.000 5 1 no 0.000 0 0
1 111 LEU QD 51 no 100.0 100.0 1.589 1.589 0.000 4 0 no 0.000 0 0
stop_
save_
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