NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
500647 |
2l8q   |
17423 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 1.042
_Stereo_assign_list.Total_e_high_states 95.151
_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 DC Q2' 18 no 100.0 99.1 1.130 1.140 0.010 4 0 no 0.261 0 0
1 1 DC Q4 26 no 100.0 99.6 3.168 3.181 0.014 3 0 no 0.200 0 0
1 2 DG Q2' 17 no 100.0 93.0 0.914 0.983 0.069 4 0 no 0.214 0 0
1 2 DG Q2 44 no 100.0 99.8 3.157 3.162 0.006 1 0 no 0.099 0 0
1 3 DC Q2' 30 no 90.0 99.7 0.103 0.103 0.000 2 0 no 0.052 0 0
1 3 DC Q4 16 no 100.0 99.6 4.034 4.049 0.015 4 0 no 0.172 0 0
1 4 DA Q2' 15 no 100.0 98.4 1.569 1.595 0.026 4 0 no 0.215 0 0
1 4 DA Q6 43 no 100.0 99.9 2.715 2.718 0.003 1 0 no 0.097 0 0
1 5 DT Q2' 14 no 100.0 97.8 1.119 1.144 0.025 4 0 no 0.255 0 0
1 6 DG Q2' 25 no 100.0 96.6 1.525 1.579 0.054 3 0 no 0.439 0 0
1 6 DG Q2 42 no 100.0 99.9 3.083 3.087 0.004 1 0 no 0.075 0 0
1 7 DC Q2' 29 no 100.0 96.5 1.236 1.280 0.044 2 0 no 0.283 0 0
1 7 DC Q4 24 no 100.0 99.4 3.987 4.010 0.023 3 0 no 0.167 0 0
1 8 DT Q2' 28 no 80.0 100.0 0.068 0.068 0.000 2 0 no 0.000 0 0
1 9 DA Q2' 13 no 100.0 95.4 1.603 1.680 0.077 4 0 no 0.290 0 0
1 9 DA Q6 41 no 100.0 99.6 2.903 2.914 0.011 1 0 no 0.167 0 0
1 10 DC Q2' 12 no 100.0 95.9 1.529 1.594 0.065 4 0 no 0.260 0 0
1 10 DC Q4 23 no 100.0 99.1 3.779 3.814 0.035 3 0 no 0.186 0 0
1 11 DG Q2' 11 no 100.0 93.9 1.507 1.604 0.098 4 0 no 0.261 0 0
1 11 DG Q2 40 no 100.0 99.8 3.115 3.120 0.006 1 0 no 0.087 0 0
1 12 DC Q2' 39 no 100.0 100.0 1.478 1.478 0.000 1 0 no 0.000 0 0
1 12 DC Q4 22 no 100.0 99.6 3.193 3.204 0.011 3 0 no 0.114 0 0
2 1 DG Q2' 27 no 100.0 99.7 1.259 1.263 0.004 2 0 no 0.147 0 0
2 1 DG Q2 38 no 100.0 99.8 3.187 3.194 0.007 1 0 no 0.090 0 0
2 2 DC Q2' 21 no 100.0 99.8 2.210 2.215 0.005 3 0 no 0.098 0 0
2 2 DC Q4 10 no 100.0 99.8 3.106 3.113 0.007 4 0 no 0.106 0 0
2 3 DG Q2' 9 no 100.0 97.2 1.671 1.718 0.047 4 0 no 0.237 0 0
2 3 DG Q2 37 no 100.0 99.8 3.109 3.114 0.005 1 0 no 0.086 0 0
2 4 DT Q2' 8 no 100.0 97.1 1.031 1.063 0.031 4 0 no 0.264 0 0
2 5 DA Q2' 7 no 100.0 96.6 0.991 1.026 0.035 4 0 no 0.236 0 0
2 5 DA Q6 36 no 100.0 99.8 2.745 2.751 0.006 1 0 no 0.143 0 0
2 6 DG Q2' 6 no 100.0 97.9 1.013 1.034 0.021 4 0 no 0.229 0 0
2 6 DG Q2 35 no 100.0 99.8 3.151 3.159 0.008 1 0 no 0.117 0 0
2 7 DC Q2' 5 no 100.0 99.6 1.433 1.439 0.006 4 0 no 0.167 0 0
2 7 DC Q4 20 no 100.0 99.8 3.815 3.823 0.008 3 0 no 0.111 0 0
2 8 DA Q2' 4 no 100.0 97.0 1.649 1.700 0.051 4 0 no 0.253 0 0
2 8 DA Q6 34 no 100.0 99.7 2.853 2.861 0.007 1 0 no 0.129 0 0
2 9 DT Q2' 3 no 100.0 98.7 1.144 1.160 0.015 4 0 no 0.200 0 0
2 10 DG Q2' 2 no 100.0 92.1 1.263 1.372 0.109 4 0 no 0.305 0 0
2 10 DG Q2 33 no 100.0 99.8 3.162 3.167 0.006 1 0 no 0.088 0 0
2 11 DC Q2' 1 no 100.0 96.8 1.461 1.509 0.048 4 0 no 0.428 0 0
2 11 DC Q4 19 no 100.0 99.8 3.572 3.580 0.008 3 0 no 0.109 0 0
2 12 DG Q2' 32 no 100.0 100.0 0.254 0.254 0.000 1 0 no 0.000 0 0
2 12 DG Q2 31 no 100.0 99.7 3.117 3.125 0.008 1 0 no 0.112 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 1:03:59 PM GMT (wattos1)