NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638841 |
6k4w   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k4w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 18.8
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 29.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.487
_Stereo_assign_list.Total_e_high_states 44.676
_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 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 3 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 4 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 5 ARG QD 41 no 65.0 59.7 1.094 1.832 0.737 2 2 yes 1.333 5 9
1 6 TRP QB 15 yes 85.0 25.5 0.627 2.458 1.832 8 6 yes 3.202 6 9
1 7 LYS QB 24 no 25.0 74.7 0.011 0.015 0.004 4 1 no 0.184 0 0
1 8 VAL QG 37 no 65.0 16.1 0.001 0.007 0.006 2 0 no 0.152 0 0
1 9 ARG QB 19 no 50.0 78.4 0.004 0.006 0.001 5 0 no 0.105 0 0
1 9 ARG QG 47 no 90.0 37.0 0.006 0.015 0.010 1 0 no 0.264 0 0
1 11 SER QB 29 yes 90.0 92.0 0.130 0.142 0.011 3 0 no 0.444 0 0
1 12 PHE QB 46 no 80.0 86.2 0.400 0.465 0.064 1 0 yes 1.024 1 1
1 13 PHE QB 9 no 30.0 1.4 0.008 0.523 0.515 10 1 yes 1.727 3 8
1 14 LYS QB 45 no 80.0 62.6 0.004 0.007 0.003 1 0 no 0.220 0 0
1 15 GLU QB 14 no 50.0 93.6 0.025 0.027 0.002 8 4 no 0.186 0 0
1 15 GLU QG 36 no 80.0 38.9 0.001 0.001 0.001 2 0 no 0.110 0 0
1 20 GLU QB 12 no 80.0 83.4 0.002 0.002 0.000 9 5 no 0.059 0 0
1 20 GLU QG 27 no 80.0 73.8 0.285 0.386 0.101 4 2 yes 1.403 1 1
1 25 GLY QA 44 yes 95.0 92.3 0.381 0.413 0.032 1 0 no 0.712 0 1
1 26 PHE QB 43 no 55.0 7.2 0.039 0.543 0.503 1 0 yes 1.573 4 7
1 28 TRP QB 5 no 70.0 70.5 2.233 3.167 0.934 13 5 yes 2.980 15 21
1 29 ASN QB 32 yes 80.0 85.6 0.366 0.427 0.061 3 2 no 0.564 0 4
1 29 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 2 no 100.0 96.0 12.560 13.080 0.520 15 6 no 0.875 0 3
1 31 CYS QB 10 yes 95.0 88.1 1.151 1.308 0.156 10 4 no 0.636 0 3
1 32 VAL QG 7 no 60.0 62.0 0.280 0.451 0.172 12 4 no 0.738 0 6
1 33 TYR QB 8 no 100.0 99.0 0.277 0.280 0.003 10 0 no 0.089 0 0
1 34 ARG QB 11 no 65.0 67.2 0.556 0.827 0.271 9 4 no 0.503 0 1
1 34 ARG QD 33 no 45.0 97.8 0.119 0.121 0.003 3 3 no 0.000 0 0
1 34 ARG QG 18 no 50.0 17.9 0.080 0.447 0.366 6 4 no 0.503 0 1
1 35 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 35 ASN QD 40 yes 95.0 99.2 2.164 2.182 0.018 2 1 no 0.410 0 0
1 36 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 VAL QG 31 no 65.0 60.3 0.477 0.791 0.314 3 1 no 0.753 0 13
1 38 ARG QB 3 yes 80.0 50.5 0.116 0.229 0.113 14 4 no 0.187 0 0
1 38 ARG QD 26 yes 75.0 73.7 0.458 0.621 0.163 4 2 no 0.881 0 4
1 38 ARG QG 4 no 65.0 56.8 0.309 0.544 0.235 14 8 yes 1.361 1 1
1 39 VAL QG 1 no 85.0 61.9 2.398 3.871 1.474 20 8 yes 1.662 8 29
1 40 CYS QB 6 no 85.0 42.1 1.666 3.952 2.286 12 3 yes 1.178 14 29
1 41 HIS QB 16 yes 90.0 77.8 0.385 0.495 0.110 7 3 no 0.875 0 2
1 42 ARG QB 39 no 65.0 6.4 0.006 0.087 0.081 2 1 no 0.004 0 0
1 42 ARG QD 38 no 45.0 11.0 0.003 0.026 0.023 2 1 no 0.328 0 0
1 42 ARG QG 30 no 55.0 48.9 0.104 0.213 0.109 3 1 no 0.933 0 2
1 43 ARG QB 21 no 70.0 82.1 0.281 0.342 0.061 5 2 yes 0.646 0 14
1 43 ARG QD 28 no 40.0 20.6 0.379 1.843 1.463 4 4 yes 1.194 3 3
1 43 ARG QG 13 no 60.0 34.0 0.779 2.288 1.510 8 2 yes 1.305 2 5
1 45 ASN QD 42 no 30.0 10.2 0.025 0.244 0.219 1 0 yes 1.049 1 6
stop_
save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 11:28:32 AM GMT (wattos1)