NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
371162 |
1cfa   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cfa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.784
_Stereo_assign_list.Total_e_high_states 268.366
_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 2 LEU QB 82 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLN QB 44 no 50.0 100.0 0.048 0.048 0.000 4 0 no 0.010 0 0
1 3 GLN QG 81 no 20.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 6 ILE QG 47 no 100.0 99.9 0.378 0.378 0.000 4 1 no 0.070 0 0
1 7 GLU QB 71 no 5.0 31.3 0.000 0.001 0.001 2 0 no 0.097 0 0
1 7 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.032 0 0
1 8 GLU QB 80 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.000 0 0
1 8 GLU QG 39 no 95.0 100.0 0.759 0.759 0.000 5 0 no 0.018 0 0
1 9 ILE QG 27 no 40.0 100.0 0.178 0.178 0.000 8 0 no 0.024 0 0
1 12 LYS QB 49 no 15.0 99.5 0.051 0.052 0.000 4 2 no 0.049 0 0
1 12 LYS QD 46 no 100.0 100.0 1.254 1.254 0.000 4 1 no 0.027 0 0
1 12 LYS QE 51 no 20.0 100.0 0.190 0.190 0.000 4 3 no 0.009 0 0
1 12 LYS QG 45 no 85.0 99.9 0.310 0.311 0.000 4 1 no 0.050 0 0
1 13 TYR QB 6 no 100.0 87.3 0.570 0.653 0.083 19 11 no 0.213 0 0
1 13 TYR QD 2 no 100.0 99.6 69.070 69.356 0.286 24 11 no 0.497 0 0
1 13 TYR QE 7 no 100.0 100.0 36.882 36.883 0.001 17 9 no 0.049 0 0
1 14 LYS QB 37 no 75.0 58.5 0.014 0.024 0.010 6 2 no 0.202 0 0
1 14 LYS QG 56 no 95.0 100.0 0.730 0.730 0.000 3 0 no 0.027 0 0
1 15 HIS QB 36 no 15.0 75.7 0.003 0.004 0.001 6 0 no 0.050 0 0
1 16 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 VAL QG 26 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.148 0 0
1 18 VAL QG 1 no 100.0 92.9 1.970 2.120 0.150 28 10 no 0.356 0 0
1 19 LYS QB 29 no 100.0 100.0 0.827 0.827 0.000 8 1 no 0.000 0 0
1 19 LYS QD 73 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.041 0 0
1 19 LYS QE 61 no 100.0 74.6 9.186 12.308 3.121 3 2 no 0.000 0 0
1 19 LYS QG 50 no 100.0 83.0 4.315 5.197 0.882 4 3 no 0.000 0 0
1 21 CYS QB 17 no 100.0 95.8 3.843 4.010 0.167 11 4 no 0.452 0 0
1 22 CYS QB 5 no 100.0 90.7 1.413 1.559 0.145 19 6 no 0.386 0 0
1 23 TYR QB 16 no 100.0 100.0 0.179 0.179 0.000 11 4 no 0.000 0 0
1 23 TYR QD 12 no 100.0 28.6 2.915 10.200 7.285 13 7 yes 2.324 86 100
1 23 TYR QE 14 yes 95.0 22.1 2.888 13.037 10.149 12 6 no 0.092 0 0
1 24 ASP QB 18 no 100.0 95.3 3.302 3.465 0.162 11 5 no 0.452 0 0
1 25 GLY QA 32 no 100.0 92.5 0.337 0.365 0.027 8 3 no 0.261 0 0
1 27 SER QB 28 no 100.0 93.5 1.220 1.305 0.085 8 1 no 0.288 0 0
1 28 VAL QG 19 no 60.0 50.2 0.013 0.026 0.013 10 2 no 0.134 0 0
1 29 ASN QB 25 no 100.0 0.0 0.000 0.017 0.017 8 0 no 0.211 0 0
1 30 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 31 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 GLU QG 72 no 55.0 99.6 0.019 0.019 0.000 2 1 no 0.039 0 0
1 34 CYS QB 54 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.038 0 0
1 35 GLU QB 70 no 100.0 100.0 0.850 0.850 0.000 2 0 no 0.027 0 0
1 36 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLN QG 53 no 55.0 99.8 0.109 0.109 0.000 3 0 no 0.039 0 0
1 37 ARG QB 33 no 100.0 99.9 0.715 0.715 0.001 7 2 no 0.087 0 0
1 37 ARG QG 59 no 25.0 97.9 0.171 0.175 0.004 3 1 no 0.109 0 0
1 40 ARG QB 69 no 40.0 84.9 0.004 0.005 0.001 2 0 no 0.124 0 0
1 40 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 11 no 100.0 99.9 2.648 2.650 0.002 14 1 no 0.078 0 0
1 42 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 43 LEU QD 21 no 95.0 99.5 1.343 1.349 0.006 9 4 no 0.215 0 0
1 44 GLY QA 34 no 50.0 33.5 0.004 0.013 0.008 7 4 no 0.215 0 0
1 45 PRO QB 60 no 25.0 100.0 0.024 0.024 0.000 3 2 no 0.000 0 0
1 45 PRO QD 20 no 100.0 99.8 1.512 1.516 0.004 10 8 no 0.112 0 0
1 45 PRO QG 74 no 15.0 100.0 0.023 0.023 0.000 2 2 no 0.000 0 0
1 46 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 CYS QB 15 no 100.0 88.8 1.464 1.648 0.184 11 4 no 0.463 0 0
1 48 ILE QG 31 no 55.0 98.3 0.475 0.483 0.008 8 2 no 0.215 0 0
1 49 LYS QB 66 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.099 0 0
1 49 LYS QG 52 no 15.0 99.3 0.014 0.014 0.000 3 0 no 0.045 0 0
1 51 PHE QB 9 no 100.0 80.6 1.325 1.644 0.319 16 7 no 0.386 0 0
1 51 PHE QD 4 no 100.0 99.9 27.831 27.872 0.041 20 8 no 0.208 0 0
1 51 PHE QE 3 no 100.0 99.7 35.674 35.786 0.112 23 11 no 0.286 0 0
1 54 CYS QB 22 no 100.0 97.8 6.989 7.143 0.154 9 5 no 0.363 0 0
1 55 CYS QB 13 no 100.0 94.4 0.852 0.903 0.050 12 3 no 0.274 0 0
1 56 VAL QG 10 no 100.0 99.5 4.645 4.668 0.023 14 1 no 0.184 0 0
1 57 VAL QG 8 no 90.0 96.5 0.817 0.846 0.029 16 3 no 0.167 0 0
1 59 SER QB 24 no 100.0 99.4 2.184 2.199 0.014 8 0 no 0.147 0 0
1 61 LEU QB 65 no 15.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 62 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 ARG QG 64 no 45.0 99.9 0.226 0.226 0.000 2 0 no 0.034 0 0
1 64 ASN QB 35 no 100.0 100.0 2.026 2.026 0.000 6 0 no 0.046 0 0
1 65 ILE QG 23 no 100.0 98.4 2.501 2.540 0.039 8 0 no 0.281 0 0
1 66 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 MET QB 48 no 90.0 99.3 0.030 0.030 0.000 4 2 no 0.037 0 0
1 70 MET QG 75 no 80.0 100.0 1.267 1.267 0.000 1 0 no 0.040 0 0
1 71 CYS QB 30 no 100.0 97.8 3.092 3.162 0.070 8 2 no 0.340 0 0
2 1 CYS QB 40 no 100.0 96.0 2.881 3.001 0.120 5 1 no 0.363 0 0
2 2 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 3 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 9:10:23 AM GMT (wattos1)