NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613012 |
2nbo   |
25986 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 0.121
_Stereo_assign_list.Total_e_high_states 373.100
_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 GLY QA 89 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.098 0 0
1 2 PRO QB 81 no 100.0 100.0 0.703 0.703 0.000 3 0 no 0.035 0 0
1 7 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 9 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 9 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 11 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 78 no 100.0 99.8 1.016 1.018 0.002 4 0 no 0.098 0 0
1 12 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 LEU QD 30 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.099 0 0
1 13 MET QG 25 no 100.0 100.0 2.555 2.555 0.000 15 2 no 0.007 0 0
1 14 VAL QG 8 no 100.0 100.0 15.065 15.065 0.000 25 4 no 0.024 0 0
1 15 LYS QB 60 no 100.0 100.0 0.408 0.408 0.000 7 1 no 0.007 0 0
1 16 VAL QG 5 no 100.0 100.0 27.838 27.838 0.000 30 4 no 0.033 0 0
1 17 LEU QB 15 no 100.0 100.0 6.320 6.320 0.001 19 4 no 0.052 0 0
1 17 LEU QD 24 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.068 0 0
1 18 ASP QB 63 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.272 0 0
1 20 VAL QG 12 no 100.0 100.0 12.315 12.316 0.001 21 2 no 0.073 0 0
1 21 ARG QB 38 no 100.0 100.0 2.251 2.251 0.000 12 3 no 0.023 0 0
1 21 ARG QG 45 no 100.0 100.0 1.770 1.771 0.000 10 1 no 0.051 0 0
1 22 GLY QA 53 no 100.0 100.0 1.874 1.874 0.000 8 0 no 0.025 0 0
1 23 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.003 0 0
1 24 PRO QB 29 no 100.0 99.7 0.668 0.670 0.002 14 5 no 0.102 0 0
1 24 PRO QD 71 no 100.0 100.0 1.478 1.478 0.000 5 3 no 0.011 0 0
1 24 PRO QG 40 no 100.0 99.8 1.421 1.424 0.003 12 4 no 0.068 0 0
1 26 ILE QG 42 no 100.0 99.2 0.781 0.787 0.006 11 0 no 0.094 0 0
1 27 ASN QB 19 no 100.0 100.0 4.434 4.435 0.000 18 9 no 0.045 0 0
1 27 ASN QD 43 no 100.0 99.6 0.691 0.694 0.003 11 4 no 0.061 0 0
1 28 VAL QG 3 no 100.0 100.0 34.533 34.540 0.007 40 8 no 0.095 0 0
1 30 VAL QG 6 no 100.0 100.0 44.285 44.286 0.001 28 11 no 0.052 0 0
1 31 HIS QB 44 no 100.0 99.8 4.040 4.048 0.008 11 5 no 0.131 0 0
1 32 VAL QG 1 no 100.0 100.0 41.674 41.675 0.001 47 14 no 0.109 0 0
1 33 PHE QB 58 no 100.0 99.9 1.311 1.312 0.001 7 0 no 0.071 0 0
1 34 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 34 ARG QD 11 no 100.0 97.9 0.746 0.762 0.016 22 8 no 0.144 0 0
1 34 ARG QG 50 no 100.0 99.9 1.714 1.715 0.001 9 1 no 0.051 0 0
1 35 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 TRP QB 62 no 100.0 100.0 0.466 0.466 0.000 6 0 no 0.000 0 0
1 42 GLU QB 28 no 100.0 100.0 2.746 2.746 0.000 14 5 no 0.014 0 0
1 43 PRO QB 61 no 100.0 100.0 0.900 0.900 0.000 6 0 no 0.025 0 0
1 43 PRO QD 37 no 100.0 100.0 0.940 0.940 0.000 12 3 no 0.011 0 0
1 43 PRO QG 76 no 100.0 98.5 0.318 0.323 0.005 4 0 no 0.093 0 0
1 44 PHE QB 27 no 100.0 100.0 2.973 2.973 0.000 14 3 no 0.025 0 0
1 46 SER QB 20 no 100.0 99.9 1.211 1.212 0.001 17 3 no 0.121 0 0
1 47 GLY QA 16 no 100.0 99.9 2.678 2.680 0.002 19 7 no 0.170 0 0
1 48 LYS QD 31 no 100.0 100.0 5.150 5.150 0.000 13 6 no 0.045 0 0
1 48 LYS QG 13 no 100.0 100.0 3.750 3.750 0.000 20 1 no 0.013 0 0
1 50 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 SER QB 51 no 100.0 100.0 1.836 1.836 0.000 8 0 no 0.000 0 0
1 53 GLY QA 26 no 100.0 100.0 9.904 9.905 0.001 15 5 no 0.066 0 0
1 55 LEU QB 39 no 100.0 100.0 2.161 2.161 0.001 12 4 no 0.113 0 0
1 55 LEU QD 23 no 0.0 0.0 0.000 0.002 0.002 16 6 no 0.170 0 0
1 58 LEU QB 22 no 100.0 100.0 1.227 1.227 0.000 16 4 no 0.027 0 0
1 58 LEU QD 18 no 0.0 0.0 0.000 0.001 0.001 18 6 no 0.121 0 0
1 62 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 VAL QG 4 no 100.0 100.0 7.967 7.969 0.002 34 8 no 0.067 0 0
1 66 GLU QB 70 no 100.0 100.0 1.190 1.190 0.000 5 1 no 0.015 0 0
1 66 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 67 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 TYR QB 49 no 100.0 100.0 2.585 2.585 0.000 9 1 no 0.024 0 0
1 70 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 VAL QG 2 no 100.0 100.0 35.482 35.483 0.000 41 9 no 0.053 0 0
1 72 GLU QB 46 no 100.0 97.5 0.512 0.525 0.013 10 4 no 0.132 0 0
1 72 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.052 0 0
1 73 ILE QG 21 no 100.0 100.0 5.557 5.557 0.000 17 7 no 0.023 0 0
1 74 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.075 0 0
1 76 LYS QG 34 no 100.0 100.0 0.500 0.500 0.000 12 0 no 0.000 0 0
1 78 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 79 TRP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LYS QB 33 no 100.0 100.0 2.571 2.572 0.001 12 0 no 0.074 0 0
1 80 LYS QG 32 no 100.0 100.0 0.768 0.768 0.000 12 0 no 0.000 0 0
1 82 LEU QB 47 no 100.0 100.0 0.847 0.847 0.000 10 6 no 0.041 0 0
1 82 LEU QD 10 no 100.0 100.0 14.232 14.235 0.004 24 8 no 0.149 0 0
1 83 GLY QA 80 no 100.0 100.0 1.327 1.327 0.000 3 0 no 0.012 0 0
1 84 ILE QG 36 no 100.0 100.0 1.080 1.080 0.000 12 3 no 0.000 0 0
1 90 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 92 GLU QB 59 no 100.0 100.0 2.360 2.360 0.000 7 1 no 0.039 0 0
1 93 VAL QG 7 no 100.0 100.0 8.970 8.972 0.002 26 2 no 0.063 0 0
1 94 VAL QG 14 no 100.0 100.0 13.832 13.832 0.000 19 1 no 0.019 0 0
1 99 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.028 0 0
1 110 MET QB 17 no 100.0 100.0 5.273 5.276 0.003 18 6 no 0.068 0 0
1 110 MET QG 41 no 100.0 100.0 3.757 3.758 0.001 12 5 no 0.049 0 0
1 111 LEU QD 9 no 100.0 100.0 15.090 15.096 0.006 24 6 no 0.088 0 0
1 114 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 125 PRO QB 66 no 100.0 100.0 2.291 2.291 0.000 6 1 no 0.001 0 0
1 126 LYS QB 54 no 100.0 100.0 0.638 0.638 0.000 8 1 no 0.023 0 0
1 127 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, June 10, 2024 12:10:57 PM GMT (wattos1)