NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593054 |
2mry   |
25098 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mry
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 18
_Stereo_assign_list.Total_e_low_states 0.407
_Stereo_assign_list.Total_e_high_states 180.036
_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 GLY QA 19 no 100.0 0.0 0.000 0.002 0.002 20 8 no 0.091 0 0
1 6 LYS QB 82 no 100.0 99.8 0.883 0.885 0.001 7 1 no 0.048 0 0
1 6 LYS QG 61 no 94.4 99.4 0.520 0.523 0.003 11 4 no 0.087 0 0
1 8 GLN QB 98 no 100.0 99.5 1.256 1.263 0.007 4 1 no 0.094 0 0
1 8 GLN QG 56 no 100.0 99.9 2.499 2.500 0.002 12 2 no 0.095 0 0
1 9 GLN QB 100 no 100.0 100.0 0.233 0.233 0.000 3 0 no 0.000 0 0
1 10 LYS QB 26 no 100.0 99.9 0.816 0.817 0.001 18 4 no 0.052 0 0
1 10 LYS QG 60 no 100.0 99.9 2.321 2.323 0.002 11 4 no 0.083 0 0
1 11 ASN QB 80 no 16.7 93.6 0.002 0.002 0.000 8 4 no 0.028 0 0
1 12 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 13 TYR QB 10 no 100.0 100.0 2.628 2.629 0.001 24 12 no 0.069 0 0
1 14 GLN QB 72 no 100.0 99.6 1.770 1.777 0.006 9 2 no 0.095 0 0
1 14 GLN QG 84 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 15 GLU QB 43 no 100.0 99.9 4.750 4.755 0.005 14 3 no 0.101 0 0
1 15 GLU QG 28 no 100.0 99.7 2.828 2.836 0.008 18 6 no 0.101 0 0
1 16 ILE QG 16 no 100.0 99.8 3.487 3.496 0.008 21 1 no 0.101 0 0
1 17 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QG 52 no 100.0 100.0 3.741 3.742 0.001 12 0 no 0.060 0 0
1 18 VAL QG 4 no 11.1 0.0 0.000 0.033 0.033 30 8 no 0.173 0 0
1 19 GLU QB 81 no 100.0 100.0 1.285 1.285 0.000 7 0 no 0.005 0 0
1 19 GLU QG 55 no 100.0 99.9 2.324 2.326 0.002 12 2 no 0.067 0 0
1 20 VAL QG 29 no 94.4 0.0 0.000 0.011 0.011 18 8 no 0.102 0 0
1 21 MET QG 66 no 100.0 98.2 0.465 0.473 0.008 10 2 no 0.144 0 0
1 22 GLY QA 74 no 100.0 100.0 2.369 2.370 0.001 9 4 no 0.049 0 0
1 23 GLY QA 23 no 100.0 98.6 0.183 0.185 0.003 19 6 no 0.056 0 0
1 24 TYR QB 65 no 100.0 99.7 1.208 1.212 0.004 10 2 no 0.091 0 0
1 26 PRO QB 30 no 100.0 99.8 1.390 1.393 0.003 17 4 no 0.064 0 0
1 26 PRO QD 49 no 100.0 99.2 0.791 0.798 0.007 13 2 no 0.095 0 0
1 26 PRO QG 57 no 100.0 99.7 0.370 0.371 0.001 12 3 no 0.045 0 0
1 27 GLU QB 79 no 100.0 100.0 5.127 5.127 0.000 8 4 no 0.047 0 0
1 27 GLU QG 62 no 100.0 96.7 0.135 0.139 0.005 11 5 no 0.077 0 0
1 28 LEU QB 20 no 100.0 99.7 2.867 2.875 0.008 20 14 no 0.082 0 0
1 28 LEU QD 11 no 100.0 100.0 12.374 12.375 0.002 24 13 no 0.046 0 0
1 29 ILE QG 8 no 100.0 99.7 3.744 3.756 0.012 24 7 no 0.097 0 0
1 30 VAL QG 34 no 100.0 99.8 2.664 2.670 0.006 16 3 no 0.086 0 0
1 31 LEU QB 22 no 100.0 99.9 2.701 2.703 0.002 19 6 no 0.095 0 0
1 31 LEU QD 27 no 0.0 0.0 0.000 0.000 0.000 18 6 no 0.062 0 0
1 33 LYS QB 70 no 100.0 99.9 2.107 2.110 0.003 9 1 no 0.077 0 0
1 33 LYS QD 37 no 100.0 99.9 4.050 4.053 0.003 15 1 no 0.083 0 0
1 33 LYS QG 14 no 100.0 99.8 1.093 1.095 0.002 22 4 no 0.060 0 0
1 35 VAL QG 41 no 100.0 0.0 0.000 0.008 0.008 14 2 no 0.087 0 0
1 36 PRO QB 73 no 100.0 100.0 1.121 1.121 0.000 9 4 no 0.051 0 0
1 36 PRO QD 68 no 100.0 99.8 1.608 1.611 0.004 10 4 no 0.087 0 0
1 36 PRO QG 47 no 100.0 100.0 3.232 3.233 0.001 14 6 no 0.069 0 0
1 38 ARG QB 32 no 100.0 99.8 2.640 2.647 0.006 17 7 no 0.101 0 0
1 38 ARG QD 48 no 100.0 0.0 0.000 0.013 0.013 14 8 no 0.353 0 0
1 38 ARG QG 46 no 100.0 99.5 1.831 1.840 0.009 14 4 no 0.112 0 0
1 39 ILE QG 51 no 100.0 100.0 1.542 1.542 0.000 12 0 no 0.000 0 0
1 40 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 PHE QB 3 no 100.0 99.9 6.429 6.435 0.006 30 8 no 0.093 0 0
1 42 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ARG QB 31 no 100.0 100.0 1.017 1.017 0.000 17 5 no 0.023 0 0
1 43 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QB 33 no 100.0 100.0 0.462 0.462 0.000 16 2 no 0.031 0 0
1 45 ASP QB 24 no 100.0 99.8 4.299 4.308 0.009 18 3 no 0.100 0 0
1 46 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PRO QG 94 no 100.0 99.9 3.730 3.733 0.003 4 0 no 0.063 0 0
1 47 SER QB 78 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.087 0 0
1 48 PRO QG 90 no 100.0 99.9 4.633 4.636 0.003 5 0 no 0.068 0 0
1 50 LEU QB 13 no 100.0 99.9 3.706 3.708 0.003 23 11 no 0.087 0 0
1 50 LEU QD 5 no 100.0 0.0 0.000 0.009 0.009 28 12 no 0.102 0 0
1 51 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 52 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 53 ILE QG 75 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.073 0 0
1 54 VAL QG 35 no 100.0 0.0 0.000 0.027 0.027 16 8 no 0.232 0 0
1 55 PHE QB 1 no 100.0 98.0 0.849 0.866 0.017 36 11 no 0.154 0 0
1 56 PRO QB 89 no 100.0 99.1 0.679 0.685 0.006 5 0 no 0.232 0 0
1 56 PRO QD 9 no 100.0 99.8 0.891 0.893 0.001 24 10 no 0.126 0 0
1 56 PRO QG 71 no 88.9 99.2 0.640 0.645 0.005 9 2 no 0.109 0 0
1 57 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 PHE QB 7 no 100.0 99.8 3.068 3.075 0.007 24 3 no 0.101 0 0
1 60 VAL QG 58 no 100.0 0.0 0.000 0.017 0.017 12 4 no 0.154 0 0
1 61 HIS QB 77 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.232 0 0
1 63 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.011 0 0
1 65 PRO QD 21 no 100.0 99.9 0.345 0.346 0.000 19 6 no 0.045 0 0
1 65 PRO QG 50 no 100.0 100.0 2.219 2.220 0.001 12 0 no 0.049 0 0
1 66 MET QB 88 no 100.0 100.0 0.048 0.048 0.000 5 0 no 0.002 0 0
1 66 MET QG 64 no 100.0 96.9 0.295 0.305 0.009 10 2 no 0.106 0 0
1 67 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 68 GLU QB 101 no 100.0 100.0 0.794 0.794 0.000 3 1 no 0.000 0 0
1 69 GLU QB 91 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.087 0 0
1 69 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 70 TYR QB 45 no 100.0 99.6 2.176 2.183 0.008 14 4 no 0.160 0 0
1 71 VAL QG 2 no 100.0 100.0 24.589 24.597 0.008 31 11 no 0.101 0 0
1 72 VAL QG 63 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.092 0 0
1 73 GLU QG 44 no 100.0 99.9 3.307 3.312 0.004 14 4 no 0.134 0 0
1 74 ILE QG 38 no 100.0 100.0 5.676 5.676 0.000 15 3 no 0.016 0 0
1 76 PRO QB 39 no 100.0 100.0 4.875 4.875 0.000 15 5 no 0.007 0 0
1 76 PRO QD 17 no 100.0 100.0 2.233 2.233 0.000 21 2 no 0.006 0 0
1 76 PRO QG 42 no 100.0 99.7 2.095 2.101 0.006 14 3 no 0.097 0 0
1 77 GLU QB 67 no 100.0 99.9 1.131 1.133 0.002 10 4 no 0.052 0 0
1 77 GLU QG 40 no 100.0 100.0 1.046 1.047 0.000 14 1 no 0.033 0 0
1 78 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 80 GLY QA 36 no 100.0 99.9 1.958 1.960 0.002 15 1 no 0.088 0 0
1 81 GLU QB 97 no 100.0 100.0 1.482 1.483 0.000 4 1 no 0.058 0 0
1 81 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 82 PHE QB 12 no 100.0 99.8 2.924 2.930 0.007 23 9 no 0.090 0 0
1 84 PHE QB 59 no 100.0 100.0 0.395 0.395 0.000 11 4 no 0.000 0 0
1 86 CYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 92 HIS QB 102 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.156 0 0
1 93 GLY QA 54 no 100.0 99.7 0.875 0.878 0.002 12 2 no 0.091 0 0
1 94 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 95 MET QB 6 no 100.0 99.2 0.501 0.505 0.004 25 7 no 0.088 0 0
1 95 MET QG 15 no 100.0 99.8 2.630 2.634 0.004 22 7 no 0.086 0 0
1 96 ILE QG 53 no 100.0 100.0 0.677 0.677 0.000 12 2 no 0.000 0 0
1 97 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.021 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, June 3, 2024 10:23:08 AM GMT (wattos1)