NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468511 |
2a4j   |
5503 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2a4j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 20.6
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 28.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 31.258
_Stereo_assign_list.Total_e_high_states 59.170
_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 SER QB 45 no 60.0 28.8 0.047 0.163 0.116 6 0 no 0.553 0 5
1 13 ILE QG 23 no 80.0 85.9 0.527 0.613 0.086 9 0 no 0.841 0 3
1 14 LEU QB 36 no 90.0 61.3 0.000 0.001 0.000 7 4 no 0.067 0 0
1 14 LEU QD 3 no 0.0 0.0 0.000 0.502 0.502 18 4 yes 0.760 0 18
1 15 LYS QG 35 no 80.0 34.8 0.055 0.158 0.103 7 0 no 0.657 0 5
1 19 LEU QB 31 no 100.0 20.1 0.009 0.045 0.036 8 0 no 0.282 0 0
1 20 PHE QB 7 yes 80.0 35.3 0.455 1.287 0.832 15 2 no 0.965 0 22
1 21 ASP QB 30 no 65.0 53.2 0.064 0.121 0.057 8 0 no 0.686 0 1
1 22 ASP QB 55 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.176 0 0
1 23 ASP QB 29 no 90.0 69.6 0.142 0.203 0.062 8 0 no 0.347 0 0
1 26 GLY QA 28 no 100.0 87.5 0.715 0.818 0.102 8 0 no 0.807 0 3
1 28 ILE QG 8 no 60.0 69.2 2.639 3.813 1.174 14 2 yes 1.257 4 24
1 29 SER QB 54 no 60.0 94.6 0.942 0.996 0.054 4 0 no 0.373 0 0
1 30 PHE QB 17 yes 100.0 13.6 0.179 1.316 1.137 10 0 yes 1.139 17 20
1 31 LYS QB 50 no 100.0 93.5 0.161 0.172 0.011 5 0 no 0.163 0 0
1 31 LYS QG 44 no 0.0 0.0 0.000 0.020 0.020 6 0 no 0.180 0 0
1 32 ASN QB 34 no 65.0 52.5 0.156 0.298 0.142 7 0 yes 0.627 0 13
1 32 ASN QD 60 yes 95.0 96.7 1.206 1.246 0.041 2 0 no 0.475 0 0
1 33 LEU QB 56 no 55.0 27.8 0.090 0.324 0.234 4 1 yes 0.932 0 16
1 33 LEU QD 6 no 35.0 3.7 0.194 5.238 5.044 16 1 yes 1.676 38 93
1 34 LYS QB 22 no 50.0 2.5 0.009 0.345 0.337 9 0 yes 0.596 0 12
1 35 ARG QG 27 yes 90.0 52.9 0.177 0.335 0.157 8 0 no 0.707 0 2
1 36 VAL QG 13 yes 95.0 25.1 0.401 1.596 1.195 12 0 yes 1.086 1 48
1 38 LYS QG 11 no 0.0 0.0 0.000 0.001 0.001 13 0 no 0.045 0 0
1 39 GLU QG 26 no 45.0 15.4 0.066 0.429 0.363 8 0 yes 0.584 0 22
1 40 LEU QD 16 no 95.0 91.1 1.458 1.600 0.142 10 0 yes 1.447 1 2
1 41 GLY QA 53 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.185 0 0
1 43 ASN QB 46 no 45.0 30.7 0.130 0.423 0.293 6 2 no 0.803 0 11
1 43 ASN QD 61 no 100.0 96.2 1.995 2.074 0.079 2 2 no 0.610 0 3
1 44 LEU QD 14 no 85.0 19.3 0.055 0.283 0.228 11 1 yes 1.702 8 12
1 46 ASP QB 18 yes 100.0 84.3 0.502 0.596 0.094 10 1 no 0.653 0 6
1 47 GLU QB 47 no 100.0 68.8 0.253 0.367 0.115 6 4 no 0.339 0 0
1 47 GLU QG 32 yes 100.0 90.3 0.187 0.207 0.020 8 4 no 0.119 0 0
1 48 GLU QG 59 no 90.0 32.9 0.011 0.033 0.022 3 0 no 0.797 0 1
1 49 LEU QD 1 no 80.0 26.6 1.516 5.695 4.178 29 4 yes 1.651 18 128
1 50 GLN QE 57 yes 100.0 99.9 1.552 1.554 0.001 4 4 no 0.000 0 0
1 50 GLN QG 20 no 55.0 0.0 0.001 4.319 4.317 10 4 yes 1.608 19 37
1 51 GLU QG 33 no 55.0 20.2 0.094 0.466 0.372 7 0 no 0.920 0 11
1 53 ILE QG 10 yes 75.0 61.8 0.287 0.464 0.177 13 0 no 0.560 0 2
1 54 ASP QB 43 no 85.0 79.7 0.422 0.529 0.107 6 0 no 0.804 0 2
1 55 GLU QB 9 no 70.0 90.0 1.857 2.063 0.206 13 0 yes 1.249 11 57
1 57 ASP QB 19 no 90.0 76.7 0.568 0.741 0.173 10 2 no 0.572 0 2
1 58 ARG QB 15 no 55.0 63.2 0.331 0.524 0.193 10 0 yes 1.090 4 10
1 59 ASP QB 52 no 50.0 31.0 0.121 0.389 0.269 4 0 no 0.862 0 5
1 60 GLY QA 42 yes 75.0 74.9 0.208 0.278 0.070 6 0 no 0.370 0 0
1 61 ASP QB 25 no 45.0 18.2 0.075 0.412 0.337 8 0 no 0.903 0 10
1 62 GLY QA 51 yes 100.0 99.2 0.407 0.410 0.003 4 0 no 0.140 0 0
1 63 GLU QB 41 no 15.0 0.0 0.000 0.082 0.082 6 0 no 0.288 0 0
1 64 VAL QG 2 yes 80.0 55.1 6.227 11.300 5.073 24 2 yes 1.890 23 109
1 65 SER QB 21 no 85.0 52.7 0.333 0.631 0.299 9 0 no 0.878 0 9
1 66 GLU QB 12 no 95.0 0.0 0.000 0.096 0.096 12 0 no 0.303 0 0
1 67 GLN QE 63 no 30.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 GLU QG 40 no 50.0 18.9 0.076 0.401 0.325 6 0 no 0.757 0 11
1 69 PHE QB 5 no 100.0 53.9 0.182 0.338 0.156 16 0 no 0.553 0 1
1 70 LEU QB 49 no 70.0 45.4 0.242 0.533 0.291 5 0 no 0.886 0 6
1 70 LEU QD 48 yes 100.0 27.8 0.266 0.955 0.689 5 0 yes 0.975 0 23
1 71 ARG QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 72 ILE QG 4 no 50.0 44.3 0.243 0.550 0.306 16 0 yes 0.909 0 10
1 74 LYS QG 58 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 75 LYS QB 39 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.295 0 0
1 78 LEU QD 38 no 100.0 0.0 0.000 0.622 0.622 6 0 no 0.972 0 18
1 79 TYR QB 37 no 100.0 0.0 0.000 0.032 0.032 6 0 no 0.262 0 0
2 5 LEU QD 62 no 35.0 66.8 0.079 0.118 0.039 1 0 no 0.807 0 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 6:30:44 PM GMT (wattos1)