NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
478549 |
2kwh   |
15524 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kwh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.2
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 13.2
_Stereo_assign_list.Model_count 50
_Stereo_assign_list.Total_e_low_states 7.809
_Stereo_assign_list.Total_e_high_states 62.064
_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 3 GLU QB 27 no 60.0 36.1 0.015 0.043 0.027 19 12 no 0.453 0 0
1 3 GLU QG 91 no 4.0 92.8 0.002 0.003 0.000 1 1 no 0.088 0 0
1 5 GLN QB 62 no 22.0 69.6 0.006 0.009 0.003 4 4 no 0.326 0 0
1 5 GLN QE 21 yes 96.0 92.9 0.540 0.581 0.041 22 8 no 0.916 0 4
1 5 GLN QG 29 no 8.0 47.2 0.000 0.000 0.000 18 13 no 0.178 0 0
1 7 GLY QA 19 no 100.0 97.7 0.442 0.452 0.010 24 12 no 0.220 0 0
1 8 ILE QG 70 no 52.0 29.0 0.057 0.196 0.139 2 1 no 0.000 0 0
1 9 LYS QB 45 no 58.0 99.5 0.066 0.066 0.000 7 4 no 0.076 0 0
1 9 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 LYS QG 80 no 6.0 7.9 0.000 0.001 0.001 2 2 no 0.243 0 0
1 10 GLU QB 26 yes 98.0 95.5 0.108 0.113 0.005 19 10 no 0.243 0 0
1 11 GLU QB 61 no 100.0 100.0 0.010 0.010 0.000 4 4 no 0.322 0 0
1 11 GLU QG 53 no 100.0 0.4 0.000 0.000 0.000 5 5 no 0.097 0 0
1 12 ILE QG 25 no 38.0 31.0 0.001 0.003 0.002 20 17 no 0.131 0 0
1 13 ARG QB 79 no 12.0 76.3 0.101 0.133 0.031 2 2 no 0.379 0 0
1 13 ARG QD 89 no 6.0 9.7 0.001 0.015 0.013 1 1 no 0.555 0 1
1 14 ARG QB 41 no 94.0 9.9 0.003 0.032 0.029 8 3 yes 1.180 1 1
1 14 ARG QD 88 no 96.0 0.7 0.000 0.013 0.013 1 1 no 0.555 0 1
1 14 ARG QG 15 no 68.0 40.2 0.096 0.240 0.143 27 18 no 0.944 0 15
1 15 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 GLN QE 33 no 84.0 14.2 0.016 0.110 0.094 15 9 no 0.824 0 4
1 15 GLN QG 6 no 50.0 29.2 0.096 0.330 0.234 41 29 yes 1.134 2 21
1 16 GLU QB 30 no 100.0 99.5 2.131 2.141 0.011 17 13 no 0.197 0 0
1 16 GLU QG 8 no 46.0 31.6 0.637 2.014 1.377 36 25 yes 2.760 10 66
1 18 LEU QB 49 no 100.0 97.8 0.629 0.644 0.014 5 3 no 0.335 0 0
1 18 LEU QD 12 no 94.0 88.7 12.771 14.391 1.621 29 23 yes 2.056 12 20
1 19 LEU QB 4 no 100.0 89.3 2.955 3.310 0.355 43 30 yes 2.286 3 7
1 19 LEU QD 17 no 98.0 95.7 2.411 2.520 0.109 26 25 yes 2.303 1 1
1 20 ASN QB 24 no 100.0 92.0 0.599 0.651 0.052 20 14 no 0.329 0 0
1 20 ASN QD 35 no 68.0 88.4 0.273 0.309 0.036 12 5 no 0.911 0 22
1 21 SER QB 65 no 98.0 49.0 0.004 0.008 0.004 3 2 no 0.000 0 0
1 22 LEU QB 46 no 100.0 97.4 0.015 0.016 0.000 7 6 no 0.337 0 0
1 22 LEU QD 1 no 90.0 83.9 1.440 1.717 0.277 76 61 yes 1.594 5 7
1 23 HIS QB 31 no 38.0 88.6 0.370 0.417 0.048 15 3 no 0.377 0 0
1 24 ARG QG 23 no 34.0 31.9 0.008 0.026 0.018 21 15 no 0.514 0 1
1 25 ASP QB 32 no 76.0 82.5 0.902 1.094 0.192 15 6 no 0.868 0 5
1 26 LEU QB 77 no 2.0 72.7 0.000 0.000 0.000 2 2 no 0.007 0 0
1 26 LEU QD 2 no 80.0 83.1 0.645 0.776 0.131 75 62 no 0.829 0 11
1 27 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 GLN QE 54 no 8.0 79.2 0.051 0.064 0.013 4 0 no 0.286 0 0
1 28 GLY QA 75 no 96.0 4.4 0.000 0.000 0.000 2 2 no 0.178 0 0
1 29 GLY QA 42 no 90.0 86.8 0.011 0.012 0.002 8 4 no 0.152 0 0
1 30 ILE QG 14 no 86.0 74.6 1.121 1.502 0.381 27 16 yes 1.863 7 8
1 31 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 31 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 ASP QB 18 no 84.0 77.7 0.244 0.314 0.070 25 19 yes 1.076 1 2
1 33 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.118 0 0
1 33 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.118 0 0
1 34 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.118 0 0
1 35 LYS QB 7 no 48.0 37.7 0.085 0.225 0.140 38 26 no 0.679 0 12
1 35 LYS QD 69 no 2.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
1 35 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 GLU QG 66 no 98.0 1.6 0.000 0.000 0.000 3 3 no 0.126 0 0
1 37 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 GLU QG 28 no 44.0 96.0 0.018 0.019 0.001 19 16 no 0.126 0 0
1 38 ARG QB 44 no 84.0 37.0 0.078 0.211 0.133 8 7 no 0.518 0 1
1 38 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 LEU QB 47 no 100.0 99.8 1.235 1.237 0.002 6 4 no 0.330 0 0
1 39 LEU QD 38 no 100.0 99.9 17.751 17.761 0.010 10 2 no 0.164 0 0
1 40 TRP QB 72 no 64.0 5.5 0.013 0.244 0.231 2 2 no 0.000 0 0
1 41 GLU QB 51 no 88.0 16.4 0.020 0.124 0.104 5 5 no 0.097 0 0
1 42 VAL QG 36 no 68.0 38.7 0.121 0.313 0.192 12 8 yes 1.070 2 18
1 43 GLN QB 5 no 72.0 20.9 0.014 0.065 0.051 42 26 no 0.453 0 0
1 43 GLN QE 34 no 88.0 94.1 0.129 0.138 0.008 13 10 no 0.275 0 0
1 43 GLN QG 10 no 84.0 24.7 0.233 0.943 0.710 34 28 yes 1.656 3 3
1 44 ARG QB 55 no 100.0 44.4 0.039 0.087 0.048 4 3 no 0.454 0 0
1 44 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 44 ARG QG 9 no 98.0 99.6 0.086 0.087 0.000 34 19 no 0.118 0 0
1 45 ILE QG 20 no 100.0 99.9 0.595 0.596 0.001 23 13 no 0.121 0 0
1 46 LEU QB 58 no 98.0 20.2 0.000 0.002 0.002 4 4 no 0.429 0 0
1 46 LEU QD 13 no 96.0 98.9 1.002 1.013 0.011 29 27 no 0.464 0 0
1 49 LEU QB 68 no 100.0 29.1 0.000 0.001 0.000 2 1 no 0.126 0 0
1 49 LEU QD 3 no 98.0 53.0 0.270 0.509 0.239 53 38 no 0.580 0 1
1 50 LYS QB 64 no 12.0 2.6 0.001 0.032 0.031 3 2 no 0.379 0 0
1 50 LYS QD 48 no 98.0 46.9 0.000 0.001 0.000 5 3 no 0.100 0 0
1 50 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 51 ARG QB 39 no 100.0 1.2 0.000 0.000 0.000 9 5 no 0.126 0 0
1 51 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 ARG QG 11 no 98.0 97.4 3.406 3.496 0.090 30 20 no 0.945 0 1
1 52 LYS QB 37 no 50.0 56.4 0.000 0.001 0.000 12 9 no 0.076 0 0
1 52 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.118 0 0
1 52 LYS QE 83 no 2.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 52 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 LEU QB 56 no 24.0 100.0 0.001 0.001 0.000 4 4 no 0.118 0 0
1 53 LEU QD 40 no 54.0 14.2 0.004 0.026 0.022 9 8 no 0.925 0 1
1 54 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 ARG QD 63 no 96.0 0.0 0.000 0.013 0.013 3 2 no 0.555 0 1
1 54 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 GLU QB 22 no 82.0 80.7 0.103 0.128 0.025 22 15 no 0.454 0 0
1 55 GLU QG 16 no 30.0 52.7 0.272 0.517 0.245 26 21 yes 1.401 3 9
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 1:02:07 PM GMT (wattos1)