NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
544880 |
2lg4   |
17792 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lg4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 27.9
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 7.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.635
_Stereo_assign_list.Total_e_high_states 67.070
_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 CYS QB 42 no 95.0 81.5 0.036 0.045 0.008 4 0 no 0.201 0 0
1 4 SER QB 41 no 70.0 92.8 0.050 0.054 0.004 4 0 no 0.127 0 0
1 5 ASP QB 21 no 100.0 98.1 2.842 2.897 0.054 11 2 no 0.279 0 0
1 6 ARG QD 3 yes 100.0 98.9 1.663 1.683 0.019 21 3 no 0.153 0 0
1 6 ARG QG 26 no 100.0 94.3 0.523 0.555 0.032 9 0 no 0.155 0 0
1 8 HIS QB 27 no 90.0 45.8 0.072 0.156 0.085 9 1 no 0.425 0 0
1 9 GLY QA 37 no 100.0 99.2 1.321 1.332 0.011 6 0 no 0.110 0 0
1 10 HIS QB 36 no 70.0 56.3 0.029 0.052 0.023 6 0 no 0.277 0 0
1 11 ILE QG 24 yes 100.0 91.5 0.911 0.995 0.084 10 1 no 0.425 0 0
1 12 CYS QB 11 no 100.0 99.9 4.092 4.098 0.006 15 3 no 0.109 0 0
1 13 GLU QB 33 no 45.0 18.3 0.031 0.167 0.136 7 0 no 0.630 0 5
1 13 GLU QG 32 yes 100.0 92.4 0.149 0.162 0.012 7 0 no 0.133 0 0
1 14 SER QB 25 no 60.0 95.8 0.116 0.121 0.005 9 0 no 0.155 0 0
1 15 PHE QB 16 no 100.0 99.1 1.157 1.168 0.011 12 1 no 0.164 0 0
1 16 LYS QG 19 no 100.0 91.4 0.425 0.465 0.040 11 1 no 0.510 0 2
1 17 SER QB 40 no 35.0 61.4 0.009 0.014 0.006 5 1 no 0.185 0 0
1 18 PHE QB 15 no 100.0 99.7 1.523 1.528 0.005 13 2 no 0.083 0 0
1 19 CYS QB 13 no 100.0 47.4 0.519 1.094 0.575 14 3 yes 0.775 0 20
1 20 LYS QB 35 no 100.0 99.6 0.343 0.344 0.001 6 0 no 0.063 0 0
1 20 LYS QG 31 no 70.0 60.6 0.147 0.243 0.096 7 0 no 0.578 0 5
1 22 SER QB 39 no 45.0 90.4 0.004 0.004 0.000 5 0 no 0.055 0 0
1 23 GLY QA 38 yes 100.0 100.0 0.174 0.174 0.000 5 0 no 0.000 0 0
1 24 ARG QB 23 no 45.0 66.7 0.068 0.101 0.034 10 0 no 0.526 0 1
1 24 ARG QG 29 no 55.0 14.6 0.013 0.090 0.077 8 2 no 0.254 0 0
1 25 ASN QB 28 no 95.0 89.9 0.434 0.483 0.049 8 2 no 0.168 0 0
1 25 ASN QD 34 yes 100.0 100.0 0.103 0.103 0.000 7 3 no 0.012 0 0
1 26 GLY QA 8 yes 100.0 98.7 3.321 3.364 0.043 17 3 no 0.326 0 0
1 27 VAL QG 10 yes 100.0 100.0 12.074 12.074 0.000 15 1 no 0.012 0 0
1 28 LYS QG 17 no 65.0 55.4 1.378 2.487 1.109 12 2 yes 1.488 7 14
1 29 LEU QB 20 yes 100.0 63.3 0.170 0.268 0.098 11 2 no 0.326 0 0
1 30 ARG QB 12 no 100.0 99.5 4.061 4.082 0.020 15 6 no 0.113 0 0
1 30 ARG QD 5 yes 100.0 99.5 2.582 2.596 0.014 19 12 no 0.147 0 0
1 30 ARG QG 22 yes 100.0 99.4 0.431 0.433 0.002 11 5 no 0.090 0 0
1 32 ASN QD 6 yes 100.0 68.9 0.728 1.057 0.329 18 2 no 0.962 0 7
1 33 CYS QB 2 no 100.0 95.7 6.521 6.815 0.293 21 3 no 0.895 0 9
1 34 LYS QB 7 no 100.0 92.1 1.668 1.811 0.144 17 1 no 0.366 0 0
1 34 LYS QG 14 yes 100.0 89.4 0.131 0.146 0.015 14 4 no 0.130 0 0
1 35 LYS QB 9 no 100.0 99.9 1.610 1.612 0.002 16 1 no 0.120 0 0
1 35 LYS QD 18 no 55.0 8.1 0.079 0.967 0.888 12 3 yes 1.341 9 9
1 37 CYS QB 4 no 100.0 94.5 4.919 5.207 0.289 19 9 no 0.425 0 0
1 39 LEU QB 30 no 100.0 98.2 0.618 0.629 0.011 8 4 no 0.137 0 0
1 39 LEU QD 1 no 100.0 99.9 5.328 5.332 0.004 29 13 no 0.083 0 0
1 40 CYS QB 43 no 100.0 100.0 0.061 0.061 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 8:29:16 AM GMT (wattos1)