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 |
|
|
614028 |
5iiv   |
30029 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5iiv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 17.6
_Stereo_assign_list.Deassign_count 84
_Stereo_assign_list.Deassign_percentage 82.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 693.001
_Stereo_assign_list.Total_e_high_states 959.194
_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 SER QB 85 no 65.0 6.1 0.188 3.109 2.921 2 1 yes 2.006 17 22
1 3 MET QB 10 no 50.0 21.5 9.037 41.995 32.958 10 6 yes 5.837 108 135
1 3 MET QG 79 no 55.0 6.5 0.022 0.332 0.311 2 0 no 0.967 0 10
1 4 LYS QB 52 no 45.0 14.4 2.454 17.038 14.585 4 2 yes 3.264 20 27
1 4 LYS QD 70 no 60.0 1.2 0.329 26.856 26.527 3 2 yes 3.855 42 44
1 4 LYS QG 87 no 75.0 4.5 0.472 10.417 9.945 2 2 yes 2.444 20 25
1 5 GLN QB 68 yes 100.0 56.2 1.617 2.876 1.259 3 1 yes 1.755 8 10
1 5 GLN QG 40 yes 75.0 32.6 4.698 14.419 9.720 4 0 yes 5.345 38 52
1 6 LEU QB 1 no 90.0 11.9 1.322 11.113 9.791 14 7 yes 4.056 16 42
1 6 LEU QD 24 yes 85.0 44.0 1.009 2.291 1.282 6 5 yes 1.750 11 27
1 7 GLU QB 48 no 60.0 31.1 3.785 12.188 8.403 4 1 yes 4.582 19 20
1 7 GLU QG 60 no 55.0 12.5 0.346 2.766 2.420 3 0 yes 1.927 17 28
1 8 ASP QB 67 no 65.0 5.3 0.603 11.396 10.793 3 1 yes 4.446 23 39
1 9 LYS QB 28 no 100.0 55.6 4.392 7.894 3.503 5 1 yes 2.240 8 37
1 9 LYS QD 78 no 80.0 70.2 0.351 0.500 0.149 2 0 yes 1.168 1 4
1 10 VAL QG 39 yes 80.0 28.0 1.737 6.196 4.459 4 0 yes 2.724 20 23
1 11 GLU QB 66 no 70.0 32.7 0.205 0.627 0.422 3 1 yes 1.143 6 20
1 11 GLU QG 47 no 45.0 1.0 0.194 20.097 19.903 4 1 yes 4.922 42 56
1 12 GLU QB 84 yes 100.0 54.2 4.213 7.770 3.557 2 1 yes 3.804 9 18
1 12 GLU QG 102 no 70.0 12.0 1.413 11.787 10.374 1 1 yes 2.881 15 15
1 13 LEU QB 16 no 100.0 61.2 7.862 12.850 4.988 8 3 yes 1.847 19 31
1 13 LEU QD 18 no 100.0 75.3 3.988 5.294 1.306 7 0 yes 1.168 6 36
1 14 LEU QB 38 yes 75.0 54.0 0.113 0.209 0.096 4 0 no 0.717 0 2
1 14 LEU QD 94 no 100.0 100.0 0.036 0.036 0.000 1 0 no 0.448 0 0
1 15 SER QB 20 no 70.0 13.8 1.370 9.948 8.578 7 1 yes 3.696 42 61
1 16 LYS QB 5 no 90.0 26.4 4.165 15.778 11.613 11 6 yes 5.829 30 64
1 16 LYS QD 30 no 60.0 2.8 0.412 14.990 14.577 5 3 yes 4.239 20 57
1 16 LYS QG 93 no 50.0 69.4 0.114 0.165 0.050 1 0 no 0.747 0 2
1 17 ASN QB 14 no 45.0 17.5 0.961 5.501 4.541 8 1 yes 2.723 28 57
1 18 TYR QB 77 no 55.0 80.3 0.040 0.050 0.010 2 0 no 0.212 0 0
1 19 HIS QB 46 no 100.0 59.2 7.233 12.221 4.988 4 1 yes 2.343 13 19
1 20 LEU QB 76 no 70.0 56.2 2.534 4.510 1.976 2 0 yes 3.571 11 21
1 20 LEU QD 59 no 85.0 61.3 3.091 5.040 1.950 3 0 yes 2.115 10 13
1 21 GLU QB 58 no 70.0 49.4 0.739 1.495 0.756 3 0 yes 1.093 1 20
1 22 ASN QB 37 no 100.0 98.1 0.081 0.083 0.002 4 0 no 0.049 0 0
1 23 GLU QB 65 no 60.0 14.1 0.398 2.820 2.422 3 1 yes 2.178 22 30
1 23 GLU QG 23 no 40.0 2.0 0.260 12.735 12.475 6 1 yes 3.213 58 68
1 24 VAL QG 27 yes 95.0 78.0 8.006 10.261 2.255 5 1 yes 2.146 13 22
1 26 ARG QB 36 no 85.0 62.4 4.628 7.421 2.793 4 0 yes 3.124 15 22
1 26 ARG QG 45 no 40.0 30.9 0.214 0.692 0.478 4 1 yes 1.446 4 10
1 27 LEU QB 8 no 100.0 43.4 18.067 41.646 23.579 10 4 yes 4.289 88 109
1 27 LEU QD 51 no 60.0 12.9 0.612 4.760 4.148 4 2 yes 2.478 33 54
1 28 LYS QB 12 no 70.0 2.8 0.525 18.703 18.178 9 5 yes 3.013 50 85
1 28 LYS QD 101 no 75.0 79.0 0.027 0.034 0.007 1 1 no 0.390 0 0
1 28 LYS QG 100 no 65.0 13.4 0.026 0.196 0.170 1 1 yes 0.761 0 20
1 29 LYS QB 92 no 60.0 35.8 0.025 0.069 0.045 1 0 no 0.397 0 0
1 29 LYS QD 75 no 50.0 1.4 0.034 2.358 2.324 2 0 yes 2.341 15 23
1 30 LEU QB 2 no 100.0 45.8 37.151 81.154 44.002 12 3 yes 3.386 120 147
1 30 LEU QD 99 no 60.0 46.7 0.279 0.597 0.318 1 1 yes 1.137 11 20
1 31 VAL QG 57 yes 100.0 94.9 0.221 0.233 0.012 3 0 no 0.193 0 0
1 32 GLY QA 83 yes 90.0 14.0 2.328 16.644 14.316 2 1 yes 3.591 20 20
2 2 SER QB 82 no 65.0 6.1 0.190 3.113 2.923 2 1 yes 2.009 17 22
2 3 MET QB 9 no 50.0 21.5 9.051 42.007 32.956 10 6 yes 5.838 108 135
2 3 MET QG 74 no 55.0 6.7 0.022 0.331 0.309 2 0 no 0.966 0 10
2 4 LYS QB 50 no 45.0 14.4 2.452 17.040 14.588 4 2 yes 3.273 20 27
2 4 LYS QD 69 no 60.0 1.2 0.331 26.863 26.533 3 2 yes 3.854 42 44
2 4 LYS QG 86 no 75.0 4.5 0.472 10.418 9.946 2 2 yes 2.442 20 25
2 5 GLN QB 64 yes 100.0 56.2 1.615 2.875 1.260 3 1 yes 1.754 8 10
2 5 GLN QG 35 yes 75.0 32.6 4.698 14.418 9.720 4 0 yes 5.349 38 52
2 6 LEU QB 3 no 95.0 14.0 1.572 11.201 9.629 12 7 yes 3.340 18 48
2 6 LEU QD 21 yes 85.0 39.2 1.040 2.650 1.610 7 5 yes 1.928 13 30
2 7 GLU QB 44 no 60.0 31.0 3.783 12.190 8.407 4 1 yes 4.583 19 20
2 7 GLU QG 56 no 55.0 12.4 0.342 2.765 2.423 3 0 yes 1.924 17 28
2 8 ASP QB 63 no 65.0 5.4 0.612 11.412 10.800 3 1 yes 4.446 23 39
2 9 LYS QB 26 no 100.0 55.7 4.399 7.899 3.500 5 1 yes 2.238 8 37
2 9 LYS QD 73 no 80.0 70.2 0.351 0.500 0.149 2 0 yes 1.166 1 4
2 10 VAL QG 34 yes 80.0 28.0 1.734 6.196 4.462 4 0 yes 2.725 20 23
2 11 GLU QB 62 no 70.0 32.5 0.204 0.627 0.423 3 1 yes 1.143 6 20
2 11 GLU QG 43 no 45.0 1.0 0.202 20.110 19.908 4 1 yes 4.921 42 56
2 12 GLU QB 81 yes 100.0 54.2 4.214 7.771 3.557 2 1 yes 3.808 9 18
2 12 GLU QG 98 no 70.0 11.9 1.409 11.799 10.390 1 1 yes 2.880 15 15
2 13 LEU QB 15 no 100.0 61.2 7.862 12.842 4.980 8 3 yes 1.845 19 31
2 13 LEU QD 17 no 100.0 75.3 3.992 5.299 1.308 7 0 yes 1.171 6 36
2 14 LEU QB 33 yes 75.0 53.7 0.112 0.209 0.097 4 0 no 0.718 0 2
2 14 LEU QD 91 no 100.0 100.0 0.037 0.037 0.000 1 0 no 0.447 0 0
2 15 SER QB 19 no 70.0 13.7 1.358 9.923 8.564 7 1 yes 3.689 42 60
2 16 LYS QB 4 no 90.0 26.4 4.158 15.766 11.608 11 6 yes 5.833 30 64
2 16 LYS QD 29 no 60.0 2.8 0.412 14.992 14.580 5 3 yes 4.242 20 57
2 16 LYS QG 90 no 50.0 69.0 0.114 0.165 0.051 1 0 no 0.751 0 2
2 17 ASN QB 13 no 45.0 17.6 0.967 5.502 4.535 8 1 yes 2.726 28 57
2 18 TYR QB 72 no 55.0 79.5 0.040 0.050 0.010 2 0 no 0.219 0 0
2 19 HIS QB 42 no 100.0 59.2 7.245 12.237 4.992 4 1 yes 2.339 13 19
2 20 LEU QB 89 no 60.0 61.3 0.231 0.377 0.146 1 0 yes 0.862 0 11
2 20 LEU QD 55 no 85.0 61.3 3.085 5.036 1.951 3 0 yes 2.112 10 13
2 21 GLU QB 54 no 70.0 49.5 0.738 1.491 0.754 3 0 yes 1.098 1 20
2 22 ASN QB 32 no 100.0 98.0 0.081 0.082 0.002 4 0 no 0.054 0 0
2 23 GLU QB 61 no 60.0 14.3 0.403 2.815 2.412 3 1 yes 2.167 22 30
2 23 GLU QG 22 no 40.0 2.0 0.256 12.726 12.470 6 1 yes 3.213 58 68
2 24 VAL QG 25 yes 95.0 78.0 8.002 10.262 2.260 5 1 yes 2.157 13 23
2 26 ARG QB 31 no 85.0 62.3 4.625 7.422 2.797 4 0 yes 3.129 15 22
2 26 ARG QG 41 no 40.0 30.9 0.214 0.691 0.478 4 1 yes 1.447 4 10
2 27 LEU QB 7 no 100.0 43.4 18.065 41.649 23.585 10 4 yes 4.289 78 108
2 27 LEU QD 49 no 60.0 13.0 0.618 4.748 4.130 4 2 yes 2.473 33 54
2 28 LYS QB 11 no 70.0 2.7 0.514 18.713 18.199 9 5 yes 3.016 50 85
2 28 LYS QD 97 no 75.0 79.2 0.027 0.034 0.007 1 1 no 0.389 0 0
2 28 LYS QG 96 no 65.0 13.4 0.026 0.196 0.169 1 1 yes 0.760 0 20
2 29 LYS QB 88 no 60.0 35.8 0.025 0.070 0.045 1 0 no 0.399 0 0
2 29 LYS QD 71 no 50.0 1.4 0.032 2.355 2.323 2 0 yes 2.347 15 23
2 30 LEU QB 6 no 100.0 40.1 17.497 43.677 26.180 10 3 yes 3.352 80 108
2 30 LEU QD 95 no 60.0 47.0 0.282 0.599 0.318 1 1 yes 1.136 11 20
2 31 VAL QG 53 yes 100.0 94.8 0.221 0.233 0.012 3 0 no 0.193 0 0
2 32 GLY QA 80 yes 90.0 14.0 2.332 16.646 14.313 2 1 yes 3.591 20 20
stop_
save_
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