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 |
|
|
450508 |
2rm0   |
11008 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rm0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 51
_Stereo_assign_list.Deassign_percentage 92.7
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 2908.052
_Stereo_assign_list.Total_e_high_states 3074.045
_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 GLY QA 55 no 50.0 0.9 0.087 10.082 9.995 1 0 yes 3.739 8 8
1 5 VAL QG 38 no 75.0 9.5 5.415 57.044 51.629 5 1 yes 3.776 40 40
1 6 SER QB 22 no 75.0 0.0 0.000 53.352 53.352 8 0 yes 3.945 49 54
1 7 GLU QB 25 no 25.0 0.0 0.000 53.920 53.920 8 2 yes 3.564 64 64
1 7 GLU QG 44 no 62.5 8.1 2.962 36.714 33.752 4 2 yes 3.655 32 32
1 8 TRP QB 5 no 37.5 0.0 0.000 102.320 102.320 14 4 yes 3.740 112 112
1 10 GLU QB 43 no 87.5 11.1 3.813 34.455 30.642 4 1 yes 3.403 32 32
1 10 GLU QG 48 no 100.0 11.5 3.308 28.854 25.547 3 1 yes 4.102 24 24
1 11 TYR QB 3 no 0.0 0.0 0.000 99.904 99.904 14 0 yes 3.646 112 112
1 12 LYS QB 18 no 25.0 0.0 0.000 84.394 84.394 10 4 yes 3.541 80 80
1 12 LYS QD 50 no 37.5 2.6 0.730 27.993 27.263 3 3 yes 3.637 24 24
1 12 LYS QG 30 no 50.0 3.6 1.767 48.489 46.722 6 3 yes 3.863 46 47
1 15 ASP QB 37 no 50.0 1.0 0.442 43.663 43.220 5 0 yes 3.559 40 40
1 16 GLY QA 42 no 0.0 0.0 0.000 36.307 36.307 4 0 yes 3.596 32 32
1 17 LYS QB 9 no 62.5 0.7 0.595 86.561 85.967 13 2 yes 3.528 97 99
1 17 LYS QD 53 no 50.0 0.8 0.152 17.922 17.770 2 2 yes 3.714 16 16
1 17 LYS QG 24 no 75.0 3.4 1.813 53.056 51.243 8 2 yes 3.742 55 59
1 19 TYR QB 8 no 50.0 0.0 0.029 93.040 93.010 13 0 yes 3.677 97 101
1 20 TYR QB 26 no 100.0 19.6 9.790 49.869 40.079 7 0 yes 3.440 48 56
1 21 TYR QB 20 yes 100.0 8.9 5.158 58.031 52.874 9 0 yes 3.555 61 64
1 22 ASN QB 19 no 100.0 26.6 21.568 81.201 59.632 9 0 yes 3.685 72 72
1 23 ASN QB 13 no 87.5 2.3 1.804 79.759 77.955 12 4 yes 3.675 81 88
1 23 ASN QD 33 no 87.5 0.0 0.000 38.696 38.696 6 4 yes 3.914 48 48
1 24 ARG QB 7 yes 87.5 1.9 2.506 128.624 126.117 14 7 yes 3.919 111 111
1 24 ARG QD 14 no 12.5 0.0 0.000 100.953 100.953 12 8 yes 4.008 94 96
1 24 ARG QG 11 no 75.0 1.6 1.659 105.014 103.355 13 7 yes 3.753 104 104
1 26 LEU QB 17 yes 100.0 1.2 0.952 82.504 81.552 10 4 yes 3.629 72 73
1 26 LEU QD 10 no 37.5 0.1 0.116 120.879 120.763 13 4 yes 4.098 101 102
1 27 GLU QB 15 no 62.5 1.1 0.865 80.110 79.245 11 3 yes 3.749 80 80
1 27 GLU QG 12 yes 100.0 3.8 2.669 70.935 68.265 12 3 yes 3.886 69 77
1 28 SER QB 2 no 87.5 21.0 10.604 50.408 39.804 16 8 yes 3.690 47 61
1 30 TRP QB 16 no 75.0 0.0 0.000 88.047 88.047 10 0 yes 3.810 80 80
1 31 GLU QB 21 no 50.0 0.2 0.146 63.389 63.243 8 0 yes 4.108 53 60
1 31 GLU QG 36 no 62.5 10.5 2.267 21.603 19.336 5 0 yes 3.805 26 30
1 32 LYS QB 29 no 87.5 8.1 4.932 60.712 55.780 6 2 yes 3.613 48 48
1 32 LYS QD 52 no 87.5 20.1 4.323 21.547 17.224 2 2 yes 3.728 16 16
1 32 LYS QG 28 no 75.0 16.0 7.141 44.711 37.570 6 2 yes 3.857 39 43
1 33 PRO QB 4 no 100.0 7.7 8.429 109.041 100.612 14 4 yes 3.713 101 105
1 33 PRO QD 39 yes 100.0 8.1 4.926 60.723 55.796 5 4 yes 3.710 40 40
1 33 PRO QG 1 yes 100.0 6.9 9.398 136.443 127.046 19 8 yes 3.568 139 144
1 34 GLN QB 27 yes 100.0 18.9 11.957 63.116 51.159 6 2 yes 3.527 48 48
1 34 GLN QE 49 yes 100.0 7.9 1.171 14.911 13.740 3 2 yes 3.737 18 18
1 34 GLN QG 32 no 62.5 5.1 2.735 54.144 51.409 6 4 yes 3.848 48 48
1 35 GLU QB 35 no 100.0 9.5 2.562 26.896 24.334 5 0 yes 3.575 34 36
1 35 GLU QG 47 no 50.0 8.2 1.414 17.206 15.792 3 0 yes 4.271 19 22
1 36 LEU QB 23 yes 87.5 7.7 3.716 48.012 44.296 8 2 yes 3.790 41 53
1 36 LEU QD 6 yes 87.5 12.4 13.728 111.108 97.380 14 7 yes 4.823 104 107
1 37 LYS QB 41 no 100.0 0.0 0.000 33.896 33.896 4 0 yes 3.624 32 32
1 37 LYS QG 51 no 50.0 2.3 0.378 16.453 16.075 2 0 yes 3.785 16 16
2 2 PRO QG 54 no 25.0 100.0 0.022 0.022 0.000 1 0 no 0.000 0 0
2 3 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
2 5 ILE QG 46 no 100.0 99.9 3.467 3.470 0.003 3 0 no 0.092 0 0
2 6 PRO QD 31 no 12.5 0.0 0.000 3.879 3.879 6 4 yes 2.202 8 10
2 6 PRO QG 45 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.000 0 0
2 8 PRO QD 34 yes 100.0 7.5 4.478 59.665 55.187 5 0 yes 5.727 40 40
stop_
save_
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