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 |
|
|
586596 |
2mm8   |
19830 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mm8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 38.6
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 299.257
_Stereo_assign_list.Total_e_high_states 299.257
_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 4 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASN QB 33 no 100.0 0.0 0.000 0.123 0.123 6 0 no 0.532 0 2
1 6 GLU QB 32 no 80.0 0.0 0.000 0.443 0.443 6 0 yes 0.845 0 4
1 8 ASN QB 7 no 100.0 0.0 0.000 0.023 0.023 10 0 no 0.198 0 0
1 10 LYS QB 42 no 0.0 0.0 0.000 0.705 0.705 6 4 no 0.181 0 0
1 10 LYS QD 13 no 100.0 0.0 0.000 0.037 0.037 8 0 no 0.380 0 0
1 10 LYS QE 18 no 100.0 0.0 0.000 1.495 1.495 8 4 no 0.119 0 0
1 10 LYS QG 6 no 60.0 0.0 0.000 2.285 2.285 12 8 yes 0.992 0 15
1 13 MET QG 31 no 100.0 0.0 0.000 0.374 0.374 6 0 no 0.933 0 3
1 16 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 CYS QB 55 no 80.0 0.0 0.000 0.151 0.151 4 0 no 0.584 0 2
1 18 ARG QB 60 no 100.0 0.0 0.000 0.556 0.556 4 4 no 0.150 0 0
1 18 ARG QD 54 no 0.0 0.0 0.000 0.633 0.633 4 0 yes 1.128 1 3
1 18 ARG QG 41 no 100.0 0.0 0.000 1.075 1.075 6 4 yes 1.142 1 10
1 20 GLU QB 29 no 100.0 0.0 0.000 0.288 0.288 6 0 no 0.863 0 2
1 21 PHE QB 53 no 100.0 0.0 0.000 0.276 0.276 4 0 no 0.966 0 2
1 22 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 HIS QB 59 no 80.0 0.0 0.000 2.464 2.464 4 4 yes 1.168 4 4
1 24 LYS QB 52 no 100.0 0.0 0.000 1.174 1.174 4 0 yes 1.087 4 5
1 24 LYS QD 68 no 100.0 0.0 0.000 0.075 0.075 2 0 no 0.461 0 0
1 24 LYS QE 17 no 100.0 0.0 0.000 2.529 2.529 8 4 yes 1.646 4 7
1 25 GLU QB 1 no 40.0 0.0 0.000 49.440 49.440 14 12 yes 3.830 36 52
1 25 GLU QG 40 no 20.0 0.0 0.000 0.752 0.752 6 4 no 0.442 0 0
1 26 GLU QB 9 no 100.0 0.0 0.000 74.070 74.070 10 8 yes 3.177 50 50
1 26 GLU QG 58 no 0.0 0.0 0.000 17.702 17.702 4 4 yes 2.401 12 16
1 27 GLU QB 5 no 80.0 0.0 0.000 42.669 42.669 12 8 yes 3.750 30 35
1 27 GLU QG 39 no 100.0 0.0 0.000 0.464 0.464 6 4 no 0.143 0 0
1 28 ASP QB 28 no 100.0 0.0 0.000 0.182 0.182 6 0 no 0.520 0 2
1 31 GLU QB 38 no 100.0 0.0 0.000 0.542 0.542 6 4 no 0.149 0 0
1 31 GLU QG 37 no 80.0 0.0 0.000 2.075 2.075 6 4 yes 1.322 4 12
1 32 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLY QA 51 no 100.0 0.0 0.000 9.006 9.006 4 0 yes 2.279 10 13
1 39 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LYS QB 26 no 100.0 0.0 0.000 0.155 0.155 6 0 no 0.738 0 1
1 44 LYS QD 36 no 80.0 0.0 0.000 0.245 0.245 6 4 no 0.386 0 0
1 44 LYS QE 16 no 100.0 0.0 0.000 0.230 0.230 8 4 no 0.386 0 0
1 44 LYS QG 50 no 0.0 0.0 0.000 0.386 0.386 4 0 yes 1.040 1 2
1 48 ARG QB 57 no 100.0 0.0 0.000 0.529 0.529 4 4 no 0.144 0 0
1 48 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ARG QG 56 no 80.0 0.0 0.000 0.529 0.529 4 4 yes 0.656 0 5
1 50 GLU QB 48 no 100.0 0.0 0.000 0.155 0.155 4 0 no 0.709 0 2
1 51 TYR QB 12 no 100.0 0.0 0.000 0.329 0.329 8 0 yes 0.630 0 3
1 54 LYS QB 65 no 100.0 0.0 0.000 0.168 0.168 2 0 no 0.753 0 1
1 55 TYR QB 47 no 100.0 0.0 0.000 0.114 0.114 4 0 no 0.590 0 1
1 56 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLY QA 46 no 100.0 0.0 0.000 0.264 0.264 4 0 no 0.911 0 2
1 64 ARG QB 8 no 100.0 0.0 0.000 16.388 16.388 10 4 yes 3.316 15 27
1 64 ARG QD 11 no 100.0 0.0 0.000 7.421 7.421 8 0 yes 2.816 9 12
1 64 ARG QG 45 no 100.0 0.0 0.000 8.730 8.730 4 0 yes 3.290 8 12
1 65 LEU QB 44 no 100.0 0.0 0.000 1.167 1.167 4 0 yes 1.098 3 5
1 65 LEU QD 35 no 100.0 0.0 0.000 0.300 0.300 6 4 no 0.000 0 0
1 66 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLU QB 2 no 80.0 0.0 0.000 1.235 1.235 12 4 yes 1.330 1 7
1 73 GLU QG 34 no 100.0 0.0 0.000 0.156 0.156 6 4 no 0.015 0 0
1 74 ILE QG 10 no 80.0 0.0 0.000 0.556 0.556 8 0 yes 1.117 1 3
1 75 GLU QB 15 no 0.0 0.0 0.000 16.885 16.885 8 4 yes 1.782 12 21
1 76 LYS QB 4 no 80.0 0.0 0.000 7.016 7.016 12 8 yes 2.178 9 19
1 76 LYS QE 14 no 0.0 0.0 0.000 5.569 5.569 8 4 yes 1.013 2 6
1 76 LYS QG 3 no 100.0 0.0 0.000 16.571 16.571 12 8 yes 3.618 15 30
1 78 PHE QB 24 no 100.0 0.0 0.000 0.104 0.104 6 0 no 0.471 0 0
1 80 LEU QB 23 no 0.0 0.0 0.000 0.411 0.411 6 0 no 0.952 0 2
1 80 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 TYR QB 62 no 100.0 0.0 0.000 0.271 0.271 2 0 no 0.895 0 2
1 82 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QB 21 no 0.0 0.0 0.000 0.308 0.308 6 0 no 0.840 0 2
1 85 SER QB 20 no 100.0 0.0 0.000 1.400 1.400 6 0 yes 1.286 3 5
1 87 PHE QB 19 no 100.0 0.0 0.000 0.060 0.060 6 0 no 0.363 0 0
stop_
save_
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