NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654519 |
7jh1   |
30777 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7jh1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 0.454
_Stereo_assign_list.Total_e_high_states 331.390
_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 5 CYS QB 56 no 100.0 100.0 1.540 1.541 0.001 5 2 no 0.073 0 0
1 6 CYS QB 9 no 100.0 99.7 2.638 2.647 0.008 17 5 no 0.113 0 0
1 8 LYS QB 52 no 55.0 89.3 0.023 0.026 0.003 5 0 no 0.110 0 0
1 9 TYR QB 22 no 100.0 90.5 0.134 0.148 0.014 13 7 no 0.124 0 0
1 9 TYR QD 16 no 100.0 100.0 50.735 50.744 0.009 16 10 no 0.130 0 0
1 9 TYR QE 21 no 100.0 100.0 40.726 40.727 0.001 13 5 no 0.073 0 0
1 12 ARG QB 61 no 80.0 99.9 0.127 0.127 0.000 4 2 no 0.038 0 0
1 13 PRO QB 55 no 100.0 100.0 1.028 1.028 0.000 5 2 no 0.039 0 0
1 13 PRO QD 50 no 100.0 100.0 1.533 1.533 0.000 6 2 no 0.038 0 0
1 14 LEU QB 19 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.066 0 0
1 14 LEU QD 24 no 100.0 0.0 0.000 0.008 0.008 12 6 no 0.190 0 0
1 15 PRO QB 51 no 35.0 99.3 0.027 0.027 0.000 5 0 no 0.059 0 0
1 15 PRO QD 25 no 100.0 100.0 1.282 1.282 0.000 12 8 no 0.015 0 0
1 16 LEU QB 23 no 100.0 99.5 2.759 2.773 0.014 12 3 no 0.122 0 0
1 16 LEU QD 3 no 100.0 96.5 1.054 1.092 0.039 29 8 no 0.250 0 0
1 17 LYS QB 62 no 100.0 100.0 0.122 0.122 0.000 3 0 no 0.000 0 0
1 18 ARG QB 33 no 100.0 99.9 0.596 0.597 0.001 9 0 no 0.082 0 0
1 18 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 19 ILE QG 11 no 100.0 99.9 4.279 4.284 0.005 17 8 no 0.083 0 0
1 20 LYS QB 38 no 45.0 64.5 0.040 0.062 0.022 8 1 no 0.188 0 0
1 20 LYS QD 43 no 100.0 98.7 1.713 1.735 0.022 7 1 no 0.124 0 0
1 20 LYS QG 53 no 100.0 100.0 0.285 0.285 0.000 5 1 no 0.017 0 0
1 21 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 TYR QB 12 no 100.0 99.9 0.607 0.608 0.001 17 9 no 0.043 0 0
1 22 TYR QD 14 no 100.0 100.0 50.464 50.466 0.002 16 8 no 0.065 0 0
1 22 TYR QE 30 no 100.0 100.0 41.352 41.372 0.020 11 6 no 0.145 0 0
1 24 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLN QB 27 no 100.0 99.7 1.809 1.814 0.005 11 3 no 0.081 0 0
1 25 GLN QE 4 no 100.0 97.5 0.979 1.004 0.026 28 11 no 0.168 0 0
1 25 GLN QG 35 no 100.0 100.0 1.230 1.230 0.000 9 4 no 0.000 0 0
1 26 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 27 ASN QD 37 no 100.0 98.6 1.743 1.767 0.025 8 0 no 0.185 0 0
1 30 CYS QB 29 no 40.0 97.2 0.006 0.006 0.000 11 5 no 0.037 0 0
1 33 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 31 no 100.0 100.0 3.607 3.609 0.002 10 2 no 0.059 0 0
1 37 PHE QB 6 no 100.0 99.9 3.098 3.100 0.003 20 3 no 0.088 0 0
1 37 PHE QD 10 no 100.0 100.0 18.014 18.020 0.006 17 6 no 0.108 0 0
1 37 PHE QE 17 no 100.0 100.0 38.375 38.383 0.008 15 5 no 0.128 0 0
1 40 LYS QB 59 no 100.0 98.5 0.391 0.397 0.006 4 0 no 0.116 0 0
1 40 LYS QD 58 no 100.0 99.9 2.757 2.760 0.003 4 0 no 0.097 0 0
1 40 LYS QG 42 no 100.0 99.4 1.130 1.138 0.007 7 1 no 0.121 0 0
1 41 LYS QB 45 no 100.0 97.1 0.464 0.478 0.014 7 2 no 0.213 0 0
1 41 LYS QG 54 no 60.0 75.1 0.035 0.046 0.011 5 2 no 0.213 0 0
1 42 GLY QA 47 no 100.0 100.0 0.024 0.024 0.000 6 0 no 0.000 0 0
1 44 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QD 44 no 100.0 100.0 1.668 1.668 0.000 7 2 no 0.052 0 0
1 44 LYS QG 71 no 100.0 100.0 0.127 0.127 0.000 2 1 no 0.000 0 0
1 45 ILE QG 26 no 100.0 99.7 2.700 2.709 0.009 11 2 no 0.129 0 0
1 46 CYS QB 20 no 100.0 99.9 2.263 2.266 0.003 13 5 no 0.071 0 0
1 48 ASN QB 5 no 100.0 100.0 2.771 2.772 0.001 24 17 no 0.069 0 0
1 48 ASN QD 13 no 100.0 99.0 5.900 5.957 0.057 17 13 no 0.267 0 0
1 49 PRO QB 34 no 100.0 99.4 1.787 1.799 0.012 9 3 no 0.126 0 0
1 49 PRO QD 7 no 35.0 65.8 0.011 0.017 0.006 19 4 no 0.100 0 0
1 49 PRO QG 41 no 100.0 100.0 2.165 2.165 0.000 7 0 no 0.011 0 0
1 50 ASN QB 36 no 100.0 99.8 1.133 1.135 0.002 9 5 no 0.072 0 0
1 50 ASN QD 63 no 100.0 96.1 0.297 0.309 0.012 3 1 no 0.279 0 0
1 51 GLU QB 18 no 100.0 99.5 0.031 0.031 0.000 14 5 no 0.027 0 0
1 51 GLU QG 15 no 100.0 98.8 2.328 2.357 0.029 16 9 no 0.156 0 0
1 53 TRP QB 40 no 100.0 99.9 0.301 0.301 0.000 8 3 no 0.039 0 0
1 54 VAL QG 1 no 100.0 100.0 7.561 7.562 0.000 48 16 no 0.060 0 0
1 55 GLN QB 72 no 100.0 100.0 0.328 0.328 0.000 1 0 no 0.000 0 0
1 55 GLN QE 39 no 100.0 98.0 1.284 1.310 0.026 8 3 no 0.179 0 0
1 55 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 56 LYS QB 49 no 45.0 99.9 0.506 0.506 0.001 6 1 no 0.091 0 0
1 58 MET QB 60 no 100.0 99.1 0.092 0.093 0.001 4 2 no 0.063 0 0
1 58 MET QG 8 no 100.0 99.8 1.002 1.004 0.002 19 7 no 0.132 0 0
1 60 HIS QB 28 no 100.0 99.7 1.275 1.279 0.004 11 4 no 0.114 0 0
1 61 LEU QB 32 no 100.0 100.0 0.620 0.620 0.000 10 6 no 0.000 0 0
1 61 LEU QD 2 no 100.0 100.0 17.972 17.975 0.003 31 11 no 0.132 0 0
1 63 LYS QB 66 no 35.0 100.0 0.033 0.033 0.000 2 0 no 0.000 0 0
1 63 LYS QG 65 no 35.0 98.6 0.054 0.055 0.001 2 0 no 0.059 0 0
1 64 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 9:02:50 AM GMT (wattos1)