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 |
|
|
424275 |
2frw   |
7035 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2frw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.392
_Stereo_assign_list.Total_e_high_states 66.373
_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 ILE QG 59 no 100.0 99.9 1.100 1.101 0.001 5 1 no 0.045 0 0
1 2 PRO QB 40 no 100.0 100.0 0.266 0.266 0.000 8 4 no 0.000 0 0
1 2 PRO QD 53 no 100.0 99.7 0.208 0.208 0.001 6 3 no 0.033 0 0
1 2 PRO QG 39 no 100.0 100.0 1.543 1.543 0.000 8 3 no 0.000 0 0
1 4 PHE QB 2 no 100.0 0.9 0.000 0.029 0.028 16 5 no 0.194 0 0
1 5 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 6 LYS QB 78 no 80.0 100.0 0.102 0.102 0.000 2 1 no 0.000 0 0
1 6 LYS QD 50 no 80.0 100.0 0.234 0.234 0.000 6 1 no 0.000 0 0
1 6 LYS QE 77 no 20.0 84.6 0.001 0.001 0.000 2 1 no 0.036 0 0
1 6 LYS QG 24 no 100.0 100.0 3.910 3.911 0.000 10 4 no 0.018 0 0
1 7 PHE QB 34 no 100.0 99.2 0.485 0.489 0.004 8 1 no 0.134 0 0
1 9 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.035 0 0
1 10 VAL QG 52 no 100.0 100.0 0.193 0.193 0.000 6 2 no 0.010 0 0
1 12 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.018 0 0
1 12 GLU QG 57 no 100.0 100.0 0.882 0.882 0.000 5 0 no 0.017 0 0
1 13 ARG QB 16 no 100.0 99.5 1.246 1.252 0.006 12 4 no 0.122 0 0
1 13 ARG QD 45 no 100.0 99.1 0.792 0.800 0.007 7 4 no 0.122 0 0
1 13 ARG QG 67 no 100.0 99.9 2.276 2.278 0.003 4 3 no 0.092 0 0
1 14 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 GLU QG 79 no 100.0 100.0 3.333 3.334 0.001 2 2 no 0.058 0 0
1 15 ASP QB 36 no 0.0 0.0 0.000 0.003 0.003 8 2 no 0.092 0 0
1 16 GLU QB 35 no 100.0 96.7 0.651 0.673 0.022 8 2 no 0.181 0 0
1 16 GLU QG 13 no 50.0 94.3 0.405 0.429 0.024 12 3 no 0.181 0 0
1 17 LEU QB 25 no 100.0 99.8 1.331 1.334 0.002 10 5 no 0.120 0 0
1 17 LEU QD 23 no 90.0 99.8 2.544 2.548 0.004 10 4 no 0.176 0 0
1 18 SER QB 30 no 100.0 99.3 0.153 0.154 0.001 9 2 no 0.036 0 0
1 19 LEU QB 3 no 100.0 83.1 0.001 0.001 0.000 16 8 no 0.078 0 0
1 19 LEU QD 8 no 70.0 100.0 1.070 1.070 0.000 14 5 no 0.039 0 0
1 20 VAL QG 7 no 100.0 99.9 0.769 0.769 0.001 14 4 no 0.057 0 0
1 21 LYS QB 74 no 90.0 98.2 0.228 0.232 0.004 3 1 no 0.167 0 0
1 21 LYS QD 83 no 50.0 99.0 0.225 0.228 0.002 1 0 no 0.084 0 0
1 21 LYS QE 82 no 50.0 99.3 0.284 0.286 0.002 1 0 no 0.136 0 0
1 21 LYS QG 76 no 20.0 98.8 0.056 0.056 0.001 2 0 no 0.077 0 0
1 22 GLY QA 56 no 0.0 0.0 0.000 0.012 0.012 5 0 no 0.131 0 0
1 23 SER QB 49 no 70.0 69.8 0.024 0.035 0.011 6 1 no 0.197 0 0
1 24 ARG QB 70 no 100.0 100.0 0.038 0.038 0.000 3 0 no 0.194 0 0
1 24 ARG QD 21 no 100.0 99.9 0.509 0.509 0.001 10 2 no 0.051 0 0
1 24 ARG QG 15 no 100.0 100.0 3.583 3.584 0.001 12 4 no 0.057 0 0
1 25 VAL QG 22 no 100.0 100.0 2.633 2.633 0.000 10 3 no 0.028 0 0
1 27 VAL QG 19 no 100.0 100.0 0.406 0.406 0.000 11 1 no 0.000 0 0
1 28 MET QB 29 no 40.0 100.0 0.203 0.203 0.000 9 2 no 0.000 0 0
1 28 MET QG 38 no 70.0 99.1 0.655 0.661 0.006 8 3 no 0.129 0 0
1 29 GLU QB 43 no 100.0 93.9 0.244 0.260 0.016 7 2 no 0.188 0 0
1 29 GLU QG 32 no 90.0 99.7 1.117 1.120 0.003 9 3 no 0.080 0 0
1 30 LYS QD 81 no 40.0 100.0 0.192 0.192 0.000 1 0 no 0.024 0 0
1 30 LYS QG 28 no 70.0 98.4 0.185 0.188 0.003 9 2 no 0.108 0 0
1 31 CYS QB 41 no 10.0 83.7 0.004 0.005 0.001 7 0 no 0.078 0 0
1 32 SER QB 80 no 40.0 100.0 0.029 0.029 0.000 1 0 no 0.000 0 0
1 33 ASP QB 55 no 100.0 100.0 0.074 0.074 0.000 5 0 no 0.003 0 0
1 34 GLY QA 63 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
1 35 TRP QB 46 no 100.0 96.8 0.109 0.113 0.004 6 0 no 0.169 0 0
1 36 TRP QB 48 no 100.0 99.9 1.379 1.380 0.001 6 1 no 0.064 0 0
1 37 ARG QB 54 no 100.0 99.4 0.744 0.748 0.004 5 0 no 0.114 0 0
1 37 ARG QD 69 no 100.0 99.9 2.341 2.343 0.002 3 0 no 0.115 0 0
1 37 ARG QG 62 no 100.0 99.5 0.608 0.611 0.003 4 0 no 0.100 0 0
1 38 GLY QA 10 no 70.0 99.7 0.238 0.239 0.001 13 3 no 0.052 0 0
1 39 SER QB 1 no 100.0 99.9 3.560 3.564 0.004 16 3 no 0.141 0 0
1 40 TYR QB 20 no 80.0 97.5 0.348 0.357 0.009 10 2 no 0.144 0 0
1 41 ASN QB 33 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.201 0 0
1 41 ASN QD 61 no 80.0 99.7 0.388 0.389 0.001 4 0 no 0.058 0 0
1 42 GLY QA 47 no 100.0 82.3 0.091 0.111 0.020 6 1 no 0.136 0 0
1 43 GLN QB 65 no 90.0 100.0 0.072 0.072 0.000 4 1 no 0.000 0 0
1 43 GLN QE 60 no 100.0 99.8 1.111 1.113 0.002 5 4 no 0.065 0 0
1 43 GLN QG 6 no 100.0 99.7 0.859 0.861 0.003 15 6 no 0.071 0 0
1 44 ILE QG 12 no 100.0 99.4 1.415 1.424 0.009 12 3 no 0.130 0 0
1 45 GLY QA 42 no 50.0 99.2 0.013 0.014 0.000 7 1 no 0.023 0 0
1 46 TRP QB 26 no 40.0 97.4 0.052 0.053 0.001 9 1 no 0.080 0 0
1 47 PHE QB 44 no 80.0 99.6 0.664 0.666 0.002 7 3 no 0.118 0 0
1 48 PRO QB 66 no 20.0 95.2 0.109 0.114 0.005 4 2 no 0.165 0 0
1 48 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 49 SER QB 68 no 90.0 98.5 0.453 0.460 0.007 3 0 no 0.167 0 0
1 50 ASN QB 27 no 100.0 96.3 0.808 0.839 0.031 9 2 no 0.141 0 0
1 50 ASN QD 75 no 100.0 100.0 0.007 0.007 0.000 3 2 no 0.094 0 0
1 51 TYR QB 31 no 100.0 100.0 1.305 1.305 0.000 9 3 no 0.000 0 0
1 52 VAL QG 4 no 100.0 100.0 0.778 0.778 0.000 15 1 no 0.000 0 0
1 53 LEU QB 5 no 50.0 69.0 0.097 0.140 0.044 15 5 no 0.199 0 0
1 53 LEU QD 17 no 100.0 99.9 7.786 7.795 0.009 12 6 no 0.119 0 0
1 54 GLU QB 37 no 100.0 99.6 0.970 0.973 0.003 8 3 no 0.067 0 0
1 54 GLU QG 11 no 100.0 99.9 3.978 3.981 0.003 13 5 no 0.073 0 0
1 55 GLU QB 9 no 100.0 91.2 0.173 0.190 0.017 14 6 no 0.116 0 0
1 55 GLU QG 14 no 90.0 81.8 0.087 0.107 0.019 12 4 no 0.116 0 0
1 56 VAL QG 51 no 100.0 99.9 0.660 0.660 0.001 6 2 no 0.031 0 0
1 57 ASP QB 64 no 100.0 100.0 0.594 0.594 0.000 4 1 no 0.006 0 0
stop_
save_
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