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 |
|
|
495910 |
2l7h   |
6822 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 9.1
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 5.210
_Stereo_assign_list.Total_e_high_states 113.977
_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 10 PRO QB 38 no 100.0 100.0 0.056 0.056 0.000 4 0 no 0.000 0 0
1 13 GLU QB 30 no 100.0 100.0 1.622 1.622 0.000 5 0 no 0.023 0 0
1 14 LEU QB 60 no 100.0 100.0 1.803 1.803 0.000 2 1 no 0.000 0 0
1 14 LEU QD 18 no 100.0 100.0 1.396 1.396 0.000 7 0 no 0.000 0 0
1 16 ASN QB 37 no 100.0 100.0 0.046 0.046 0.000 4 0 no 0.000 0 0
1 16 ASN QD 50 no 100.0 100.0 0.609 0.609 0.000 3 0 no 0.000 0 0
1 20 LYS QB 82 no 100.0 100.0 0.608 0.608 0.000 1 0 no 0.000 0 0
1 20 LYS QD 81 no 11.1 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 ILE QG 88 no 100.0 100.0 0.101 0.101 0.000 1 1 no 0.000 0 0
1 24 GLY QA 20 no 100.0 100.0 1.342 1.342 0.000 7 1 no 0.000 0 0
1 25 ASN QB 42 no 100.0 99.9 0.155 0.155 0.000 4 1 no 0.030 0 0
1 25 ASN QD 87 no 100.0 100.0 0.860 0.860 0.000 1 1 no 0.030 0 0
1 26 LEU QB 80 no 100.0 100.0 0.170 0.170 0.000 1 0 no 0.000 0 0
1 26 LEU QD 41 no 100.0 100.0 2.156 2.156 0.000 4 1 no 0.000 0 0
1 27 GLU QB 58 no 100.0 100.0 0.154 0.154 0.000 2 0 no 0.000 0 0
1 30 VAL QG 2 no 100.0 100.0 6.613 6.613 0.000 16 6 no 0.000 0 0
1 31 PRO QB 57 no 100.0 100.0 0.127 0.127 0.000 2 0 no 0.000 0 0
1 31 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.017 0 0
1 31 PRO QG 49 no 100.0 100.0 0.732 0.732 0.000 3 0 no 0.014 0 0
1 32 HIS QB 24 no 100.0 100.0 1.678 1.678 0.000 6 1 no 0.015 0 0
1 33 GLN QB 86 no 5.6 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 GLN QE 8 no 100.0 100.0 2.563 2.563 0.000 10 4 no 0.024 0 0
1 35 ARG QB 14 no 100.0 100.0 4.337 4.337 0.000 8 5 no 0.015 0 0
1 35 ARG QD 17 no 100.0 100.0 1.803 1.803 0.000 7 0 no 0.028 0 0
1 35 ARG QH2 79 no 100.0 92.7 4.321 4.661 0.340 1 0 yes 0.649 0 18
1 37 ASP QB 78 no 100.0 100.0 0.512 0.512 0.000 1 0 no 0.000 0 0
1 38 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 4 no 100.0 100.0 1.129 1.129 0.000 14 4 no 0.000 0 0
1 42 LEU QB 36 no 100.0 100.0 1.348 1.348 0.000 4 0 no 0.000 0 0
1 42 LEU QD 10 no 94.4 31.6 0.612 1.933 1.322 8 1 yes 1.071 18 22
1 44 LYS QB 77 no 100.0 100.0 1.399 1.399 0.000 1 0 no 0.000 0 0
1 47 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.016 0 0
1 48 ARG QB 48 no 100.0 100.0 1.257 1.257 0.000 3 0 no 0.000 0 0
1 49 LEU QB 32 no 100.0 78.9 1.412 1.789 0.377 5 2 yes 1.000 0 32
1 49 LEU QD 6 no 100.0 69.8 0.933 1.337 0.404 13 2 yes 0.593 0 12
1 50 ARG QB 12 no 100.0 100.0 0.481 0.481 0.000 8 3 no 0.030 0 0
1 50 ARG QD 26 no 100.0 100.0 2.050 2.050 0.000 6 3 no 0.000 0 0
1 50 ARG QH2 76 no 100.0 96.3 4.207 4.371 0.164 1 0 no 0.580 0 4
1 53 LEU QB 75 no 100.0 100.0 1.786 1.786 0.000 1 0 no 0.013 0 0
1 53 LEU QD 29 no 100.0 100.0 0.783 0.783 0.000 5 0 no 0.000 0 0
1 55 VAL QG 74 no 88.9 100.0 0.039 0.039 0.000 1 0 no 0.000 0 0
1 57 MET QB 73 no 100.0 100.0 0.983 0.983 0.000 1 0 no 0.000 0 0
1 57 MET QG 47 no 100.0 100.0 1.969 1.969 0.000 3 0 no 0.000 0 0
1 58 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
2 10 PRO QB 35 no 100.0 100.0 0.058 0.058 0.000 4 0 no 0.000 0 0
2 13 GLU QB 28 no 100.0 100.0 1.609 1.609 0.000 5 0 no 0.017 0 0
2 14 LEU QB 59 no 100.0 100.0 1.887 1.887 0.000 2 1 no 0.000 0 0
2 14 LEU QD 16 no 100.0 100.0 1.477 1.477 0.000 7 0 no 0.000 0 0
2 16 ASN QB 34 no 100.0 100.0 0.051 0.051 0.000 4 0 no 0.000 0 0
2 16 ASN QD 46 no 100.0 100.0 0.575 0.575 0.000 3 0 no 0.000 0 0
2 20 LYS QB 72 no 100.0 100.0 0.670 0.670 0.000 1 0 no 0.000 0 0
2 20 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 21 ILE QG 85 no 100.0 100.0 0.114 0.114 0.000 1 1 no 0.000 0 0
2 24 GLY QA 19 no 100.0 100.0 1.495 1.495 0.000 7 1 no 0.000 0 0
2 25 ASN QB 40 no 100.0 100.0 0.156 0.156 0.000 4 1 no 0.026 0 0
2 25 ASN QD 84 no 100.0 100.0 0.811 0.811 0.000 1 1 no 0.026 0 0
2 26 LEU QB 70 no 100.0 100.0 0.172 0.172 0.000 1 0 no 0.000 0 0
2 26 LEU QD 39 no 100.0 100.0 2.185 2.185 0.000 4 1 no 0.000 0 0
2 27 GLU QB 54 no 100.0 100.0 0.149 0.149 0.000 2 0 no 0.000 0 0
2 30 VAL QG 1 no 100.0 100.0 6.427 6.427 0.000 16 6 no 0.000 0 0
2 31 PRO QB 53 no 100.0 100.0 0.125 0.125 0.000 2 0 no 0.000 0 0
2 31 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.013 0 0
2 31 PRO QG 45 no 100.0 100.0 0.961 0.962 0.000 3 0 no 0.013 0 0
2 32 HIS QB 23 no 100.0 100.0 1.725 1.725 0.000 6 1 no 0.001 0 0
2 33 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 33 GLN QE 7 no 100.0 100.0 2.509 2.510 0.000 10 4 no 0.018 0 0
2 35 ARG QB 13 no 100.0 100.0 4.316 4.316 0.000 8 5 no 0.001 0 0
2 35 ARG QD 15 no 100.0 100.0 1.790 1.791 0.000 7 0 no 0.027 0 0
2 35 ARG QH2 69 no 100.0 93.3 4.204 4.506 0.302 1 0 yes 0.666 0 15
2 37 ASP QB 68 no 100.0 100.0 0.489 0.489 0.000 1 0 no 0.000 0 0
2 38 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 GLY QA 3 no 100.0 100.0 1.128 1.128 0.000 14 4 no 0.000 0 0
2 42 LEU QB 33 no 100.0 100.0 1.345 1.345 0.000 4 0 no 0.001 0 0
2 42 LEU QD 9 no 88.9 26.4 0.491 1.857 1.366 8 1 yes 1.079 18 24
2 44 LYS QB 67 no 100.0 100.0 1.330 1.330 0.000 1 0 no 0.000 0 0
2 47 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.018 0 0
2 48 ARG QB 44 no 100.0 100.0 1.431 1.431 0.000 3 0 no 0.000 0 0
2 49 LEU QB 31 no 100.0 78.9 1.512 1.916 0.404 5 2 yes 1.011 1 34
2 49 LEU QD 5 no 100.0 71.4 0.941 1.318 0.377 13 2 yes 0.586 0 10
2 50 ARG QB 11 no 100.0 100.0 0.480 0.480 0.000 8 3 no 0.034 0 0
2 50 ARG QD 25 no 100.0 100.0 2.093 2.093 0.000 6 3 no 0.000 0 0
2 50 ARG QH2 66 no 100.0 96.4 4.156 4.309 0.153 1 0 no 0.566 0 2
2 53 LEU QB 65 no 100.0 100.0 1.710 1.710 0.000 1 0 no 0.000 0 0
2 53 LEU QD 27 no 100.0 100.0 0.753 0.753 0.000 5 0 no 0.000 0 0
2 55 VAL QG 64 no 100.0 100.0 0.097 0.097 0.000 1 0 no 0.000 0 0
2 57 MET QB 63 no 100.0 100.0 1.007 1.007 0.000 1 0 no 0.000 0 0
2 57 MET QG 43 no 100.0 100.0 2.187 2.187 0.000 3 0 no 0.027 0 0
2 58 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
stop_
save_
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