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 |
|
|
626292 |
5y4b   |
36111 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5y4b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_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 20
_Stereo_assign_list.Total_e_low_states 0.964
_Stereo_assign_list.Total_e_high_states 62.685
_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 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 2 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 3 VAL QG 4 no 100.0 99.2 5.939 5.989 0.051 21 4 no 0.297 0 0
1 5 GLU QB 38 no 90.0 97.2 0.682 0.702 0.020 7 3 no 0.251 0 0
1 5 GLU QG 11 no 100.0 98.6 0.708 0.718 0.010 14 5 no 0.309 0 0
1 7 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 8 LEU QB 3 no 55.0 97.7 0.740 0.758 0.018 23 9 no 0.309 0 0
1 8 LEU QD 1 no 100.0 97.5 2.621 2.688 0.067 32 10 no 0.328 0 0
1 9 ARG QB 32 no 0.0 0.0 0.000 0.003 0.003 8 1 no 0.104 0 0
1 9 ARG QG 37 no 20.0 100.0 0.076 0.076 0.000 7 1 no 0.000 0 0
1 10 GLU QG 51 no 75.0 86.4 0.053 0.062 0.008 5 0 no 0.408 0 0
1 11 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 11 ARG QG 45 no 40.0 97.0 0.254 0.262 0.008 6 4 no 0.204 0 0
1 12 ILE QG 43 no 15.0 100.0 0.006 0.006 0.000 6 0 no 0.000 0 0
1 13 GLU QB 22 no 100.0 94.3 0.851 0.902 0.051 9 0 no 0.239 0 0
1 13 GLU QG 31 no 30.0 94.3 0.185 0.197 0.011 8 1 no 0.229 0 0
1 16 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QB 15 no 65.0 99.9 0.651 0.652 0.001 12 2 no 0.096 0 0
1 17 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 PRO QG 64 no 75.0 98.8 0.557 0.564 0.007 3 3 no 0.243 0 0
1 18 GLN QB 17 no 100.0 99.3 2.035 2.050 0.015 11 4 no 0.229 0 0
1 18 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 19 VAL QG 14 no 100.0 99.5 5.763 5.794 0.031 12 2 no 0.309 0 0
1 20 TYR QB 30 no 30.0 99.1 0.264 0.266 0.003 8 1 no 0.145 0 0
1 21 HIS QB 23 no 65.0 99.0 0.888 0.896 0.009 9 2 no 0.292 0 0
1 24 VAL QG 2 no 100.0 99.8 7.012 7.029 0.017 24 8 no 0.337 0 0
1 26 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 LEU QB 73 no 95.0 99.9 0.011 0.011 0.000 2 1 no 0.324 0 0
1 29 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 CYS QB 41 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0
1 32 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 21 no 5.0 0.5 0.000 0.009 0.009 9 0 no 0.226 0 0
1 35 PHE QB 29 no 45.0 77.2 0.056 0.073 0.017 8 1 no 0.337 0 0
1 36 ASP QB 9 no 95.0 98.4 1.104 1.122 0.018 15 3 no 0.324 0 0
1 37 ILE QG 8 no 25.0 92.6 0.141 0.152 0.011 15 2 no 0.447 0 0
1 38 VAL QG 19 no 100.0 91.8 1.480 1.613 0.133 10 1 no 0.425 0 0
1 39 VAL QG 53 no 45.0 98.8 0.913 0.924 0.011 5 2 no 0.300 0 0
1 40 VAL QG 7 no 100.0 99.4 1.991 2.003 0.013 16 6 no 0.292 0 0
1 42 ASP QB 27 no 90.0 54.2 0.052 0.097 0.044 8 0 no 0.362 0 0
1 43 PHE QB 20 no 100.0 97.9 0.959 0.980 0.020 9 0 no 0.383 0 0
1 44 PHE QB 16 no 95.0 98.5 1.955 1.985 0.029 11 1 no 0.370 0 0
1 45 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QB 54 no 65.0 96.1 0.201 0.209 0.008 5 3 no 0.235 0 0
1 47 LYS QE 72 no 60.0 99.4 0.237 0.238 0.001 2 1 no 0.087 0 0
1 49 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 50 LEU QB 36 no 100.0 98.5 0.360 0.366 0.006 8 4 no 0.198 0 0
1 50 LEU QD 25 no 30.0 66.9 0.041 0.061 0.020 9 3 no 0.446 0 0
1 51 MET QB 35 no 35.0 100.0 0.088 0.088 0.000 8 4 no 0.000 0 0
1 51 MET QG 18 no 70.0 97.9 1.302 1.330 0.028 11 6 no 0.446 0 0
1 52 ARG QB 34 no 10.0 89.9 0.047 0.053 0.005 8 2 no 0.208 0 0
1 52 ARG QD 24 no 65.0 96.9 0.802 0.828 0.025 9 3 no 0.252 0 0
1 54 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 VAL QG 5 no 65.0 90.6 0.112 0.123 0.012 20 1 no 0.269 0 0
1 57 ASN QB 13 no 100.0 0.0 0.000 0.003 0.003 12 2 no 0.159 0 0
1 58 LYS QG 40 no 60.0 99.3 0.505 0.509 0.004 6 0 no 0.147 0 0
1 60 VAL QG 6 no 100.0 99.9 7.807 7.817 0.010 17 2 no 0.204 0 0
1 61 LYS QB 49 no 95.0 12.6 0.000 0.000 0.000 5 0 no 0.057 0 0
1 64 LEU QB 60 no 100.0 86.8 0.134 0.155 0.020 4 2 no 0.264 0 0
1 64 LEU QD 10 no 65.0 99.4 1.483 1.491 0.009 14 4 no 0.236 0 0
1 65 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 ILE QG 48 no 10.0 100.0 0.008 0.008 0.000 5 0 no 0.000 0 0
1 68 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 SER QB 33 no 90.0 99.2 3.064 3.090 0.026 8 2 no 0.314 0 0
1 72 CYS QB 12 no 35.0 82.5 0.028 0.034 0.006 13 2 no 0.227 0 0
1 75 TYR QB 28 no 85.0 99.9 1.555 1.557 0.002 8 1 no 0.172 0 0
1 78 GLU QB 26 no 100.0 97.0 2.102 2.166 0.064 8 0 no 0.425 0 0
1 80 TRP QB 56 no 100.0 99.0 3.754 3.792 0.038 4 0 no 0.375 0 0
1 82 LYS QB 47 no 20.0 72.3 0.058 0.080 0.022 5 0 no 0.323 0 0
1 83 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LEU QB 46 no 15.0 81.8 0.086 0.105 0.019 5 0 no 0.461 0 0
1 87 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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