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 |
|
|
424303 |
2fry   |
7036 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fry
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.347
_Stereo_assign_list.Total_e_high_states 60.992
_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 67 no 100.0 100.0 0.121 0.121 0.000 3 2 no 0.000 0 0
1 3 HIS QB 56 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.105 0 0
1 4 VAL QG 22 no 100.0 100.0 1.512 1.512 0.000 10 2 no 0.000 0 0
1 5 VAL QG 1 no 100.0 100.0 4.670 4.670 0.000 24 6 no 0.000 0 0
1 6 GLN QB 26 no 100.0 99.8 3.860 3.869 0.009 9 4 no 0.127 0 0
1 6 GLN QG 49 no 10.0 97.1 0.035 0.037 0.001 5 2 no 0.059 0 0
1 8 LEU QB 21 no 40.0 83.6 0.136 0.163 0.027 10 0 no 0.216 0 0
1 8 LEU QD 28 no 100.0 99.1 0.557 0.562 0.005 8 1 no 0.155 0 0
1 9 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 SER QB 63 no 30.0 100.0 0.099 0.099 0.000 3 0 no 0.000 0 0
1 13 SER QB 10 no 100.0 99.9 3.448 3.450 0.002 14 4 no 0.105 0 0
1 14 VAL QG 36 no 40.0 100.0 0.065 0.065 0.000 7 1 no 0.000 0 0
1 16 GLU QB 71 no 100.0 100.0 0.553 0.553 0.000 2 0 no 0.022 0 0
1 16 GLU QG 76 no 100.0 99.7 0.293 0.294 0.001 1 0 no 0.046 0 0
1 17 GLU QB 70 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.053 0 0
1 17 GLU QG 59 no 50.0 100.0 0.025 0.025 0.000 4 2 no 0.000 0 0
1 18 GLU QB 13 no 40.0 100.0 0.275 0.275 0.000 13 7 no 0.013 0 0
1 18 GLU QG 32 no 40.0 99.3 0.073 0.073 0.001 8 6 no 0.056 0 0
1 19 LEU QB 48 no 40.0 100.0 0.360 0.360 0.000 5 2 no 0.039 0 0
1 19 LEU QD 3 no 100.0 100.0 8.368 8.370 0.001 22 13 no 0.097 0 0
1 20 ASN QB 44 no 70.0 99.7 0.343 0.344 0.001 5 0 no 0.096 0 0
1 21 PHE QB 66 no 100.0 100.0 0.002 0.002 0.000 3 1 no 0.090 0 0
1 22 GLU QB 58 no 40.0 78.7 0.009 0.011 0.002 4 1 no 0.101 0 0
1 22 GLU QG 46 no 100.0 99.4 0.957 0.963 0.006 5 1 no 0.174 0 0
1 23 LYS QB 30 no 30.0 80.9 0.010 0.012 0.002 8 3 no 0.087 0 0
1 23 LYS QD 23 no 90.0 98.4 0.936 0.951 0.015 10 3 no 0.171 0 0
1 24 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 25 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 25 GLU QG 27 no 100.0 97.2 0.443 0.456 0.013 8 1 no 0.234 0 0
1 27 MET QB 55 no 20.0 89.7 0.011 0.012 0.001 4 0 no 0.060 0 0
1 28 GLU QB 24 no 100.0 97.8 0.570 0.582 0.013 10 5 no 0.163 0 0
1 29 VAL QG 8 no 100.0 99.9 0.878 0.878 0.001 17 10 no 0.066 0 0
1 30 ILE QG 11 no 90.0 61.1 0.041 0.068 0.026 13 2 no 0.214 0 0
1 31 GLU QB 41 no 40.0 100.0 0.250 0.250 0.000 6 2 no 0.014 0 0
1 31 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 42 no 10.0 62.8 0.012 0.019 0.007 6 4 no 0.138 0 0
1 32 LYS QD 34 no 60.0 99.9 0.954 0.955 0.001 8 7 no 0.059 0 0
1 32 LYS QE 43 no 100.0 99.9 1.291 1.292 0.001 6 5 no 0.078 0 0
1 32 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 33 PRO QG 79 no 10.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 GLU QB 68 no 70.0 99.8 0.104 0.104 0.000 2 0 no 0.039 0 0
1 34 GLU QG 61 no 60.0 100.0 0.140 0.140 0.000 3 0 no 0.020 0 0
1 35 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QB 35 no 80.0 97.4 0.146 0.150 0.004 7 1 no 0.123 0 0
1 38 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 39 TRP QB 31 no 90.0 100.0 0.134 0.134 0.000 8 5 no 0.000 0 0
1 40 TRP QB 20 no 10.0 99.4 0.107 0.108 0.001 11 3 no 0.066 0 0
1 41 LYS QB 14 no 100.0 99.3 1.275 1.285 0.010 13 8 no 0.151 0 0
1 41 LYS QD 25 no 30.0 99.6 0.006 0.006 0.000 10 9 no 0.014 0 0
1 41 LYS QE 72 no 100.0 99.7 2.539 2.547 0.009 2 1 no 0.129 0 0
1 41 LYS QG 6 no 50.0 20.1 0.007 0.036 0.029 19 11 no 0.179 0 0
1 42 CYS QB 19 no 60.0 98.4 0.622 0.632 0.010 11 3 no 0.163 0 0
1 43 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 ASN QB 16 no 100.0 98.6 0.390 0.396 0.006 12 4 no 0.134 0 0
1 46 ARG QB 18 no 30.0 100.0 0.006 0.006 0.000 12 8 no 0.000 0 0
1 46 ARG QD 39 no 60.0 98.6 0.287 0.292 0.004 7 6 no 0.156 0 0
1 46 ARG QG 17 no 100.0 99.3 3.114 3.138 0.023 12 8 no 0.190 0 0
1 47 GLY QA 53 no 100.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 48 GLN QB 40 no 20.0 70.8 0.025 0.035 0.010 6 1 no 0.243 0 0
1 48 GLN QG 78 no 60.0 100.0 0.063 0.063 0.000 1 1 no 0.000 0 0
1 49 VAL QG 9 no 100.0 100.0 1.537 1.537 0.000 16 6 no 0.000 0 0
1 50 GLY QA 12 no 100.0 98.0 0.450 0.459 0.009 13 4 no 0.134 0 0
1 51 LEU QB 38 no 100.0 100.0 0.002 0.002 0.000 7 5 no 0.119 0 0
1 51 LEU QD 4 no 100.0 99.8 5.051 5.059 0.009 21 12 no 0.151 0 0
1 52 VAL QG 7 no 100.0 99.8 3.904 3.911 0.007 18 4 no 0.184 0 0
1 53 PRO QG 52 no 100.0 99.6 2.250 2.260 0.010 4 0 no 0.221 0 0
1 54 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 54 LYS QD 37 no 100.0 99.9 2.116 2.118 0.002 7 4 no 0.063 0 0
1 54 LYS QG 47 no 70.0 90.2 0.470 0.522 0.051 5 2 no 0.309 0 0
1 55 ASN QB 51 no 100.0 97.9 0.278 0.284 0.006 4 0 no 0.121 0 0
1 56 TYR QB 29 no 20.0 98.3 0.046 0.047 0.001 8 2 no 0.060 0 0
1 57 VAL QG 2 no 100.0 100.0 1.323 1.323 0.000 22 6 no 0.060 0 0
1 58 VAL QG 65 no 20.0 96.4 0.017 0.018 0.001 3 1 no 0.065 0 0
1 59 VAL QG 5 no 100.0 99.9 1.968 1.970 0.001 19 3 no 0.095 0 0
1 60 LEU QB 57 no 20.0 99.1 0.120 0.121 0.001 4 1 no 0.081 0 0
1 60 LEU QD 15 no 100.0 100.0 0.973 0.973 0.000 12 3 no 0.010 0 0
1 61 SER QB 60 no 20.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
stop_
save_
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