NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
632967 |
6ce5   |
30404 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ce5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 27.2
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 25.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 51.964
_Stereo_assign_list.Total_e_high_states 271.598
_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 GLU QB 79 yes 90.0 98.8 0.152 0.154 0.002 4 0 no 0.136 0 0
1 4 VAL QG 6 no 100.0 97.8 11.798 12.062 0.264 30 8 no 0.889 0 1
1 5 ILE QG 65 no 95.0 13.1 0.590 4.507 3.916 7 4 no 0.000 0 0
1 7 VAL QG 23 no 100.0 99.6 5.301 5.323 0.022 15 0 no 0.369 0 0
1 8 ILE QG 40 no 95.0 76.8 0.028 0.036 0.008 12 3 no 0.032 0 0
1 9 SER QB 103 yes 100.0 100.0 0.114 0.114 0.000 1 0 no 0.000 0 0
1 10 SER QB 85 no 100.0 100.0 0.302 0.302 0.000 3 0 no 0.000 0 0
1 12 CYS QB 16 no 50.0 41.8 0.548 1.310 0.762 18 5 yes 1.122 3 19
1 13 LYS QB 68 no 85.0 81.0 0.456 0.563 0.107 6 0 no 0.431 0 0
1 13 LYS QG 49 no 50.0 0.7 0.009 1.286 1.277 10 0 yes 1.085 3 37
1 15 TYR QB 28 no 100.0 98.9 1.062 1.073 0.012 14 0 no 0.216 0 0
1 16 CYS QB 14 no 100.0 79.2 1.135 1.432 0.297 19 5 no 0.113 0 0
1 17 GLY QA 98 no 45.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 20 SER QB 97 no 95.0 97.9 0.359 0.366 0.008 2 0 no 0.212 0 0
1 21 PRO QB 53 no 65.0 43.5 0.581 1.336 0.755 10 4 no 0.005 0 0
1 21 PRO QD 17 yes 95.0 39.1 0.290 0.741 0.451 18 14 no 0.085 0 0
1 21 PRO QG 60 no 100.0 93.4 2.259 2.419 0.160 8 4 no 0.141 0 0
1 22 SER QB 78 no 60.0 5.5 0.046 0.834 0.788 4 0 yes 1.471 7 10
1 23 LYS QB 96 no 30.0 100.0 0.025 0.025 0.000 2 0 no 0.000 0 0
1 23 LYS QG 102 no 80.0 45.6 0.012 0.027 0.015 1 0 no 0.284 0 0
1 24 LYS QB 95 no 80.0 10.2 0.001 0.006 0.006 2 0 no 0.232 0 0
1 25 GLU QB 55 no 75.0 11.1 0.006 0.050 0.045 9 2 no 0.619 0 1
1 26 ILE QG 42 yes 100.0 100.0 1.647 1.648 0.000 12 5 no 0.055 0 0
1 27 GLY QA 34 no 100.0 82.0 6.007 7.327 1.321 13 4 yes 0.989 0 16
1 29 MET QB 47 no 100.0 88.6 0.253 0.285 0.033 11 0 no 0.228 0 0
1 29 MET QG 12 no 100.0 92.3 2.789 3.023 0.234 23 10 no 0.047 0 0
1 30 LEU QB 26 yes 100.0 100.0 1.853 1.853 0.000 15 6 no 0.029 0 0
1 30 LEU QD 15 no 65.0 60.3 4.309 7.148 2.839 19 9 yes 2.333 49 85
1 31 SER QB 72 no 50.0 46.4 0.458 0.987 0.529 5 0 yes 1.210 6 28
1 32 LEU QB 48 no 50.0 74.4 0.092 0.124 0.032 11 5 no 0.434 0 0
1 32 LEU QD 7 no 55.0 26.9 2.495 9.262 6.767 30 15 yes 2.418 30 77
1 33 LEU QB 44 yes 100.0 95.2 2.432 2.555 0.123 12 6 no 0.924 0 10
1 33 LEU QD 5 yes 85.0 90.2 12.979 14.391 1.412 32 13 yes 1.340 5 26
1 34 GLN QE 82 no 100.0 100.0 0.021 0.021 0.000 4 1 no 0.639 0 1
1 34 GLN QG 41 no 100.0 100.0 2.159 2.159 0.000 12 4 no 0.015 0 0
1 36 GLU QB 29 no 100.0 60.5 2.260 3.735 1.475 14 5 no 0.291 0 0
1 36 GLU QG 58 no 95.0 75.1 0.796 1.060 0.264 9 3 yes 1.138 1 2
1 37 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 46 yes 100.0 82.1 0.979 1.192 0.214 12 7 no 0.775 0 7
1 38 LEU QD 9 yes 95.0 93.8 10.692 11.403 0.711 27 12 yes 1.554 3 9
1 39 LEU QB 13 no 100.0 98.3 1.208 1.230 0.021 20 10 no 0.639 0 1
1 39 LEU QD 10 yes 100.0 99.9 11.365 11.371 0.006 26 15 no 0.325 0 0
1 40 MET QB 73 yes 95.0 68.0 1.808 2.658 0.850 5 1 yes 1.053 1 34
1 40 MET QG 67 no 95.0 46.7 0.163 0.349 0.186 6 0 no 0.463 0 0
1 41 SER QB 74 no 65.0 25.4 0.038 0.148 0.111 5 2 no 0.258 0 0
1 42 PRO QB 76 yes 95.0 91.7 0.336 0.367 0.031 5 3 no 0.033 0 0
1 42 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 PRO QG 57 no 100.0 68.2 0.471 0.691 0.220 9 3 no 0.258 0 0
1 43 SER QB 52 yes 85.0 84.8 0.102 0.120 0.018 10 2 no 0.440 0 0
1 44 ASP QB 25 yes 100.0 99.9 0.165 0.165 0.000 15 6 no 0.042 0 0
1 45 LEU QB 19 yes 100.0 99.4 2.115 2.128 0.014 17 6 no 0.052 0 0
1 45 LEU QD 18 no 95.0 92.5 1.224 1.323 0.099 17 3 no 0.906 0 3
1 46 TYR QB 71 no 100.0 99.9 0.258 0.258 0.000 5 0 no 0.032 0 0
1 48 PRO QD 66 no 100.0 99.8 1.303 1.305 0.002 6 0 no 0.122 0 0
1 48 PRO QG 93 no 100.0 99.8 1.287 1.290 0.003 2 0 no 0.085 0 0
1 50 SER QB 39 no 55.0 3.3 0.009 0.259 0.250 12 3 no 0.341 0 0
1 51 TRP QB 51 yes 100.0 98.6 0.445 0.451 0.006 10 2 no 0.201 0 0
1 52 ASP QB 70 no 65.0 37.6 0.039 0.104 0.065 5 0 no 0.409 0 0
1 53 PRO QB 86 yes 100.0 80.1 0.249 0.310 0.062 3 2 no 0.000 0 0
1 53 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QG 81 yes 100.0 100.0 0.157 0.157 0.000 4 1 no 0.000 0 0
1 54 ILE QG 20 yes 100.0 96.3 3.898 4.049 0.150 16 7 no 0.174 0 0
1 58 LEU QB 24 no 100.0 100.0 2.216 2.217 0.000 15 4 no 0.046 0 0
1 58 LEU QD 1 yes 100.0 99.9 17.980 18.001 0.022 46 23 no 0.190 0 0
1 59 SER QB 63 no 80.0 92.0 0.034 0.037 0.003 7 3 no 0.016 0 0
1 60 GLN QE 69 no 100.0 98.6 0.245 0.249 0.004 5 0 no 0.242 0 0
1 60 GLN QG 50 no 85.0 6.1 0.023 0.377 0.354 10 1 yes 0.704 0 17
1 61 ARG QB 77 no 100.0 96.8 1.994 2.060 0.066 4 0 no 0.328 0 0
1 61 ARG QD 21 no 40.0 9.7 0.129 1.328 1.199 16 8 yes 1.107 2 30
1 63 MET QB 91 no 90.0 13.0 0.026 0.197 0.171 2 0 no 0.507 0 1
1 63 MET QG 54 no 5.0 6.0 0.016 0.269 0.253 9 0 no 0.861 0 1
1 64 ILE QG 33 yes 90.0 97.3 0.534 0.549 0.015 13 1 no 0.404 0 0
1 65 LEU QB 37 no 45.0 2.1 0.025 1.202 1.176 13 5 yes 1.649 9 10
1 65 LEU QD 22 no 95.0 94.7 17.268 18.227 0.960 16 9 yes 1.670 6 16
1 66 GLY QA 100 no 10.0 57.4 0.000 0.000 0.000 1 0 no 0.021 0 0
1 67 LYS QB 83 no 90.0 77.8 0.145 0.186 0.041 4 2 no 0.590 0 1
1 67 LYS QD 99 no 65.0 10.9 0.045 0.415 0.370 2 1 yes 1.324 2 6
1 67 LYS QE 75 no 85.0 6.1 0.012 0.200 0.188 5 3 no 0.912 0 5
1 68 SER QB 56 no 45.0 11.2 0.129 1.155 1.025 9 3 no 0.348 0 0
1 69 GLY QA 90 no 100.0 100.0 1.012 1.012 0.000 2 0 no 0.007 0 0
1 70 GLU QB 32 yes 100.0 88.8 1.164 1.312 0.147 14 8 no 0.129 0 0
1 70 GLU QG 64 yes 85.0 82.8 0.767 0.927 0.160 7 4 no 0.434 0 0
1 71 LEU QB 31 no 70.0 24.8 0.142 0.572 0.430 14 8 yes 1.213 2 6
1 71 LEU QD 3 no 60.0 68.9 12.596 18.294 5.699 33 11 yes 2.170 43 71
1 72 LYS QG 80 no 80.0 32.1 0.252 0.785 0.533 4 1 yes 1.241 3 4
1 74 TRP QB 36 yes 100.0 96.5 1.685 1.747 0.062 13 5 no 0.150 0 0
1 75 GLY QA 61 no 100.0 67.4 0.997 1.478 0.481 8 5 no 0.020 0 0
1 76 LEU QB 45 yes 100.0 84.8 0.696 0.821 0.125 12 7 no 0.547 0 3
1 76 LEU QD 8 yes 80.0 68.7 6.556 9.546 2.990 28 15 yes 1.832 23 44
1 77 VAL QG 11 no 100.0 100.0 15.185 15.188 0.003 23 4 no 0.105 0 0
1 78 LEU QB 27 no 100.0 96.0 2.758 2.872 0.114 15 8 yes 1.398 1 1
1 78 LEU QD 2 no 75.0 74.3 8.068 10.859 2.792 42 15 yes 2.269 20 59
1 79 GLY QA 59 no 100.0 100.0 3.606 3.606 0.001 8 3 no 0.085 0 0
1 81 LEU QB 35 yes 100.0 89.1 2.188 2.456 0.268 13 5 no 0.007 0 0
1 81 LEU QD 4 yes 85.0 77.5 15.189 19.607 4.417 32 10 yes 1.754 9 32
1 82 LYS QB 43 no 100.0 99.6 0.571 0.573 0.002 12 6 no 0.085 0 0
1 82 LYS QE 30 no 60.0 53.0 0.510 0.962 0.452 14 7 yes 1.049 1 11
1 85 ARG QB 62 no 100.0 98.9 0.606 0.612 0.007 7 2 no 0.258 0 0
1 85 ARG QD 38 no 75.0 17.6 0.071 0.405 0.334 12 3 yes 1.007 1 4
1 85 ARG QG 89 no 25.0 43.7 0.098 0.224 0.126 2 0 yes 1.425 1 2
1 86 GLU QB 84 no 80.0 100.0 0.097 0.097 0.000 3 0 no 0.000 0 0
1 86 GLU QG 88 no 65.0 0.2 0.000 0.024 0.024 2 0 no 0.480 0 0
1 87 GLU QB 87 no 40.0 88.8 0.059 0.066 0.007 2 0 no 0.261 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 9:09:50 AM GMT (wattos1)