NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428526 |
2i9h   |
6912 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i9h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.256
_Stereo_assign_list.Total_e_high_states 923.330
_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 MET QG 103 no 70.0 100.0 0.513 0.513 0.000 1 1 no 0.011 0 0
1 2 VAL QG 56 no 100.0 100.0 2.406 2.407 0.001 11 2 no 0.049 0 0
1 4 GLN QB 102 no 100.0 99.1 0.180 0.182 0.002 1 1 no 0.062 0 0
1 4 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.019 0 0
1 5 PHE QB 21 yes 85.0 32.7 0.189 0.578 0.389 21 6 no 0.441 0 0
1 5 PHE QD 31 no 100.0 100.0 54.649 54.652 0.003 19 10 no 0.062 0 0
1 5 PHE QE 32 no 100.0 98.3 61.204 62.279 1.075 19 12 no 0.031 0 0
1 6 LYS QB 85 no 90.0 100.0 0.207 0.207 0.000 5 0 no 0.023 0 0
1 6 LYS QG 94 no 95.0 98.9 0.105 0.106 0.001 2 0 no 0.156 0 0
1 11 PHE QD 57 yes 100.0 100.0 27.629 27.629 0.000 11 5 no 0.004 0 0
1 11 PHE QE 71 yes 100.0 100.0 15.524 15.524 0.000 8 4 no 0.030 0 0
1 12 ASP QB 59 no 100.0 100.0 0.271 0.271 0.000 10 0 no 0.005 0 0
1 17 GLN QE 72 no 100.0 100.0 0.691 0.691 0.000 8 6 no 0.023 0 0
1 17 GLN QG 58 no 100.0 99.7 0.248 0.249 0.001 11 7 no 0.054 0 0
1 18 ASP QB 76 no 100.0 100.0 0.049 0.049 0.000 7 0 no 0.000 0 0
1 19 LYS QB 75 no 100.0 97.4 0.589 0.604 0.016 7 0 no 0.156 0 0
1 19 LYS QG 95 no 100.0 99.9 2.483 2.484 0.001 2 1 no 0.068 0 0
1 20 LEU QB 52 no 100.0 99.8 0.022 0.022 0.000 12 3 no 0.019 0 0
1 20 LEU QD 2 no 100.0 100.0 4.401 4.401 0.000 35 15 no 0.021 0 0
1 21 VAL QG 14 no 100.0 97.5 8.632 8.850 0.218 25 8 no 0.016 0 0
1 22 VAL QG 3 no 100.0 100.0 2.289 2.289 0.000 34 8 no 0.006 0 0
1 23 VAL QG 4 no 100.0 100.0 1.686 1.686 0.000 34 16 no 0.016 0 0
1 24 ASP QB 18 no 100.0 99.8 1.033 1.035 0.002 23 4 no 0.212 0 0
1 25 PHE QB 17 no 100.0 97.3 1.371 1.409 0.038 24 11 no 0.167 0 0
1 25 PHE QD 7 no 100.0 100.0 47.524 47.533 0.009 30 17 no 0.099 0 0
1 25 PHE QE 13 no 100.0 100.0 93.141 93.145 0.004 26 17 no 0.066 0 0
1 26 TYR QB 53 no 100.0 100.0 0.552 0.552 0.000 12 5 no 0.039 0 0
1 26 TYR QD 10 no 100.0 100.0 68.162 68.180 0.017 26 6 no 0.230 0 0
1 26 TYR QE 19 no 100.0 100.0 67.380 67.392 0.012 23 9 no 0.161 0 0
1 29 TRP QB 54 no 100.0 99.8 0.291 0.291 0.001 11 0 no 0.084 0 0
1 30 CYS QB 35 no 100.0 99.8 2.309 2.314 0.004 18 1 no 0.093 0 0
1 33 CYS QB 64 no 35.0 99.8 0.119 0.119 0.000 10 2 no 0.054 0 0
1 35 MET QG 84 no 15.0 90.7 0.003 0.003 0.000 5 0 no 0.057 0 0
1 36 ILE QG 68 no 90.0 99.4 0.053 0.053 0.000 8 0 no 0.053 0 0
1 38 PRO QB 86 no 100.0 100.0 0.342 0.342 0.000 5 2 no 0.000 0 0
1 38 PRO QD 38 no 100.0 98.6 0.391 0.397 0.005 17 4 no 0.106 0 0
1 38 PRO QG 96 no 100.0 100.0 0.025 0.025 0.000 2 2 no 0.000 0 0
1 39 MET QB 78 no 70.0 30.9 0.009 0.028 0.019 7 2 no 0.173 0 0
1 39 MET QG 87 no 45.0 90.0 0.174 0.193 0.019 5 3 no 0.173 0 0
1 41 GLU QB 100 no 100.0 99.6 0.399 0.400 0.002 1 0 no 0.056 0 0
1 42 LYS QB 74 no 100.0 100.0 3.989 3.990 0.000 7 0 no 0.037 0 0
1 42 LYS QG 92 no 100.0 100.0 0.752 0.752 0.000 3 0 no 0.062 0 0
1 43 PHE QB 47 no 100.0 100.0 5.229 5.230 0.000 15 5 no 0.024 0 0
1 43 PHE QD 29 no 100.0 100.0 65.302 65.306 0.003 19 6 no 0.071 0 0
1 43 PHE QE 48 no 100.0 100.0 21.563 21.563 0.000 14 1 no 0.000 0 0
1 44 SER QB 82 no 40.0 78.7 0.011 0.015 0.003 6 2 no 0.145 0 0
1 46 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 GLN QE 89 no 5.0 100.0 0.076 0.076 0.000 4 0 no 0.020 0 0
1 47 TYR QB 25 no 100.0 100.0 3.209 3.209 0.000 20 8 no 0.059 0 0
1 47 TYR QD 28 no 100.0 100.0 21.054 21.057 0.004 19 5 no 0.083 0 0
1 47 TYR QE 42 no 100.0 100.0 37.625 37.626 0.001 16 4 no 0.038 0 0
1 48 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 PRO QD 49 no 100.0 97.8 0.338 0.346 0.008 14 3 no 0.106 0 0
1 48 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLN QB 69 no 100.0 100.0 2.699 2.700 0.001 8 1 no 0.068 0 0
1 51 ASP QB 26 no 100.0 100.0 0.674 0.674 0.000 20 9 no 0.025 0 0
1 52 PHE QB 22 no 100.0 100.0 0.233 0.233 0.000 21 7 no 0.003 0 0
1 52 PHE QD 24 no 100.0 100.0 15.366 15.366 0.000 20 8 no 0.022 0 0
1 52 PHE QE 40 no 100.0 100.0 7.408 7.408 0.000 17 7 no 0.000 0 0
1 53 TYR QB 12 no 100.0 100.0 2.770 2.770 0.000 26 14 no 0.046 0 0
1 53 TYR QD 23 no 100.0 100.0 49.983 49.983 0.000 21 11 no 0.028 0 0
1 53 TYR QE 45 no 100.0 100.0 50.566 50.567 0.000 16 11 no 0.021 0 0
1 54 LYS QB 39 no 100.0 99.4 4.072 4.096 0.024 17 5 no 0.230 0 0
1 55 LEU QB 30 no 100.0 63.3 15.790 24.949 9.159 19 9 no 0.099 0 0
1 55 LEU QD 5 no 100.0 100.0 10.223 10.224 0.000 32 13 no 0.029 0 0
1 56 ASP QB 44 no 95.0 90.7 0.085 0.094 0.009 16 5 no 0.150 0 0
1 57 VAL QG 6 no 100.0 99.9 6.841 6.845 0.004 30 6 no 0.073 0 0
1 59 GLU QB 62 no 100.0 99.9 1.459 1.461 0.002 10 1 no 0.068 0 0
1 60 LEU QB 46 no 100.0 97.4 0.380 0.390 0.010 15 5 no 0.320 0 0
1 60 LEU QD 36 no 100.0 94.9 0.191 0.201 0.010 18 9 no 0.320 0 0
1 61 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.005 0 0
1 62 ASP QB 73 no 100.0 96.7 1.044 1.079 0.035 7 0 no 0.190 0 0
1 63 VAL QG 8 no 100.0 34.9 3.087 8.853 5.766 28 11 no 0.016 0 0
1 66 LYS QB 63 no 100.0 99.9 2.644 2.647 0.003 10 2 no 0.093 0 0
1 67 ASN QB 15 no 100.0 98.6 1.554 1.577 0.022 25 14 no 0.157 0 0
1 67 ASN QD 27 no 100.0 100.0 0.316 0.316 0.000 20 13 no 0.002 0 0
1 68 GLU QB 83 no 100.0 100.0 0.050 0.050 0.000 5 0 no 0.000 0 0
1 69 VAL QG 1 no 100.0 99.9 6.579 6.585 0.007 39 16 no 0.088 0 0
1 70 SER QB 81 no 90.0 97.1 0.275 0.283 0.008 6 1 no 0.191 0 0
1 73 PRO QB 34 no 75.0 99.6 0.076 0.076 0.000 18 0 no 0.056 0 0
1 75 LEU QB 70 no 100.0 100.0 0.121 0.121 0.000 8 2 no 0.000 0 0
1 75 LEU QD 41 no 100.0 100.0 1.032 1.032 0.001 16 4 no 0.042 0 0
1 76 LEU QB 9 no 100.0 99.8 1.022 1.024 0.003 27 13 no 0.066 0 0
1 76 LEU QD 33 no 90.0 100.0 0.182 0.182 0.000 19 13 no 0.000 0 0
1 77 LEU QB 43 no 100.0 100.0 2.599 2.599 0.000 16 5 no 0.036 0 0
1 77 LEU QD 20 no 100.0 100.0 3.374 3.374 0.000 22 6 no 0.000 0 0
1 78 PHE QB 65 no 100.0 65.7 4.367 6.649 2.282 10 4 no 0.032 0 0
1 78 PHE QD 37 no 100.0 100.0 40.270 40.270 0.000 17 3 no 0.009 0 0
1 78 PHE QE 50 no 100.0 100.0 28.027 28.027 0.000 14 8 no 0.000 0 0
1 79 LYS QB 55 no 100.0 100.0 0.836 0.836 0.000 11 2 no 0.005 0 0
1 80 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 GLY QA 77 no 100.0 99.6 3.050 3.061 0.011 7 1 no 0.193 0 0
1 82 LYS QB 67 no 100.0 100.0 0.975 0.976 0.000 8 0 no 0.029 0 0
1 84 VAL QG 16 no 60.0 100.0 0.721 0.721 0.000 24 5 no 0.036 0 0
1 87 VAL QG 51 no 100.0 100.0 1.420 1.420 0.000 12 0 no 0.029 0 0
1 88 VAL QG 66 no 100.0 100.0 0.315 0.315 0.000 9 0 no 0.000 0 0
1 91 ASN QB 60 no 30.0 29.3 0.004 0.014 0.010 10 1 no 0.154 0 0
1 92 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 92 PRO QG 88 no 100.0 99.9 1.097 1.098 0.001 5 4 no 0.045 0 0
1 97 GLN QB 91 no 100.0 100.0 1.753 1.753 0.000 3 0 no 0.018 0 0
1 97 GLN QG 93 no 60.0 98.9 0.029 0.030 0.000 2 0 no 0.063 0 0
1 102 ASN QB 11 no 100.0 98.9 2.123 2.147 0.024 26 12 no 0.163 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 2:15:03 AM GMT (wattos1)