NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429350 |
2jm2   |
7262 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jm2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 20.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.386
_Stereo_assign_list.Total_e_high_states 10.513
_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 4 ARG QB 24 no 60.0 9.1 0.011 0.117 0.107 4 0 no 0.542 0 3
1 5 CYS QB 14 no 90.0 97.5 0.196 0.201 0.005 8 4 no 0.173 0 0
1 6 PRO QB 8 no 100.0 100.0 0.000 0.000 0.000 10 6 no 0.043 0 0
1 6 PRO QD 3 no 100.0 99.4 0.559 0.563 0.003 21 10 no 0.138 0 0
1 7 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 CYS QB 13 no 70.0 66.7 0.140 0.209 0.070 8 0 no 0.473 0 0
1 10 GLN QB 16 no 65.0 6.9 0.018 0.257 0.240 6 0 no 0.835 0 9
1 13 GLN QB 18 no 70.0 25.4 0.253 0.997 0.744 5 0 yes 1.303 8 17
1 16 CYS QB 2 no 90.0 58.5 0.534 0.913 0.379 21 8 yes 1.193 1 14
1 17 PRO QB 6 no 100.0 99.5 0.053 0.053 0.000 12 8 no 0.371 0 0
1 17 PRO QD 1 no 100.0 0.0 0.000 0.001 0.001 30 16 no 0.077 0 0
1 18 GLY QA 22 no 45.0 53.3 0.002 0.004 0.002 4 0 no 0.092 0 0
1 19 GLY QA 21 no 50.0 79.9 0.036 0.045 0.009 4 0 no 0.189 0 0
1 20 CYS QB 12 no 80.0 36.1 0.260 0.719 0.460 8 0 no 0.992 0 16
1 22 GLU QB 28 no 100.0 0.0 0.000 0.102 0.102 2 0 no 0.451 0 0
1 23 GLU QB 27 no 70.0 3.5 0.021 0.584 0.563 2 0 yes 1.136 2 17
1 24 GLU QB 26 no 80.0 2.9 0.024 0.817 0.794 2 0 yes 1.185 5 20
1 29 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLU QB 17 no 85.0 67.1 0.513 0.763 0.251 5 0 no 0.999 0 6
1 35 GLU QB 9 no 75.0 55.6 0.054 0.097 0.043 9 0 no 0.490 0 0
1 37 GLU QB 11 no 35.0 11.0 0.023 0.213 0.189 8 0 no 0.686 0 7
1 38 GLY QA 20 no 70.0 40.2 0.075 0.187 0.112 4 0 no 0.585 0 6
1 39 CYS QB 10 yes 80.0 9.9 0.110 1.121 1.010 8 0 yes 1.374 7 25
1 40 LEU QD 5 no 75.0 95.9 1.015 1.059 0.044 13 0 no 0.398 0 0
1 41 ARG QB 4 no 75.0 27.2 0.087 0.321 0.234 16 0 no 0.845 0 8
1 42 ARG QB 7 no 90.0 52.2 0.094 0.180 0.086 10 0 no 0.748 0 6
1 43 GLU QB 25 no 85.0 3.4 0.032 0.956 0.924 2 0 yes 1.275 7 22
1 44 GLY QA 19 no 65.0 52.9 0.018 0.033 0.016 4 0 no 0.266 0 0
1 45 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 3:59:35 AM GMT (wattos1)