NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408724 |
1z1m   |
6612 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1z1m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 11.5
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 32.2
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 98.050
_Stereo_assign_list.Total_e_high_states 154.242
_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 8 VAL QG 63 no 45.8 7.8 0.007 0.094 0.086 4 2 no 0.905 0 2
1 9 PRO QD 55 no 62.5 16.2 0.020 0.125 0.105 6 2 no 0.905 0 2
1 14 VAL QG 40 no 91.7 75.0 1.441 1.921 0.480 9 0 yes 2.039 2 9
1 18 GLN QB 58 no 58.3 17.7 0.303 1.709 1.406 5 0 yes 1.869 10 12
1 18 GLN QE 74 no 100.0 0.0 0.000 0.059 0.059 2 0 no 0.617 0 3
1 19 ILE QG 84 no 50.0 0.4 0.000 0.007 0.007 1 0 no 0.087 0 0
1 20 PRO QB 73 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.537 0 1
1 20 PRO QD 35 no 95.8 6.9 0.004 0.059 0.055 11 0 no 0.524 0 2
1 20 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 GLU QB 72 yes 83.3 84.0 0.204 0.243 0.039 2 0 no 0.619 0 2
1 25 GLU QB 66 no 25.0 83.5 0.010 0.012 0.002 3 0 no 0.151 0 0
1 27 LEU QB 32 yes 100.0 78.9 0.827 1.048 0.221 12 0 no 0.648 0 6
1 27 LEU QD 12 no 83.3 74.0 4.183 5.650 1.467 19 0 yes 1.600 6 36
1 28 VAL QG 4 no 58.3 13.3 2.074 15.543 13.469 42 8 yes 2.785 78 131
1 29 ARG QB 28 no 54.2 46.6 0.051 0.109 0.058 13 0 no 0.930 0 2
1 29 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QB 75 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.000 0 0
1 30 PRO QD 15 no 50.0 10.3 0.304 2.936 2.632 18 7 yes 0.770 0 33
1 33 LEU QB 50 no 54.2 30.3 0.075 0.246 0.172 7 0 yes 1.289 3 4
1 33 LEU QD 53 no 58.3 28.3 0.056 0.197 0.141 6 0 no 0.896 0 3
1 34 LEU QB 70 yes 75.0 60.7 0.203 0.334 0.131 2 0 no 0.915 0 5
1 34 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 LEU QB 31 no 41.7 2.4 0.001 0.063 0.061 13 4 no 0.673 0 3
1 35 LEU QD 5 no 58.3 23.5 3.861 16.426 12.565 37 14 yes 3.014 72 164
1 36 LYS QB 46 yes 100.0 94.5 0.224 0.237 0.013 8 0 no 0.225 0 0
1 37 LEU QD 3 no 58.3 7.7 0.708 9.230 8.521 48 20 yes 2.448 27 94
1 38 LEU QB 10 yes 91.7 54.2 2.651 4.894 2.243 21 7 yes 1.119 1 7
1 38 LEU QD 2 no 62.5 41.3 3.815 9.241 5.427 54 18 yes 2.517 39 75
1 39 LYS QG 38 no 95.8 60.9 2.192 3.601 1.409 10 3 no 0.980 0 3
1 40 SER QB 87 no 95.8 97.3 0.094 0.097 0.003 1 1 no 0.168 0 0
1 41 VAL QG 1 no 50.0 4.8 0.599 12.399 11.800 59 15 yes 2.970 78 151
1 42 GLY QA 52 no 66.7 57.4 0.088 0.153 0.065 6 0 no 0.573 0 6
1 44 GLN QB 42 no 83.3 61.1 0.008 0.012 0.005 9 1 no 0.278 0 0
1 44 GLN QG 67 no 4.2 100.0 0.002 0.002 0.000 3 1 no 0.000 0 0
1 45 LYS QB 25 no 95.8 86.4 0.506 0.586 0.080 15 0 no 0.734 0 2
1 45 LYS QG 51 no 100.0 0.0 0.000 0.024 0.024 6 0 no 0.421 0 0
1 46 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 TYR QB 9 no 100.0 56.2 2.954 5.256 2.303 22 8 yes 1.785 21 46
1 50 MET QG 54 no 20.8 1.0 0.022 2.233 2.211 6 2 yes 1.139 2 2
1 51 LYS QB 69 no 29.2 91.4 0.170 0.186 0.016 2 0 no 0.436 0 0
1 52 GLU QB 29 no 100.0 84.1 1.870 2.224 0.355 13 3 no 0.622 0 13
1 53 VAL QG 36 no 66.7 76.6 3.572 4.664 1.092 11 2 yes 1.698 19 104
1 56 TYR QB 14 yes 100.0 16.7 0.106 0.638 0.532 18 7 yes 1.202 6 35
1 57 LEU QB 41 no 100.0 98.9 0.395 0.399 0.004 9 1 no 0.117 0 0
1 57 LEU QD 48 no 66.7 22.3 0.141 0.633 0.492 8 5 no 0.632 0 2
1 58 GLY QA 45 no 100.0 99.9 1.143 1.143 0.001 8 0 no 0.071 0 0
1 59 GLN QB 47 no 8.3 10.7 0.064 0.595 0.531 8 4 yes 0.986 0 42
1 59 GLN QE 56 no 100.0 95.1 0.505 0.531 0.026 6 6 no 0.488 0 0
1 59 GLN QG 27 no 91.7 88.2 0.496 0.563 0.066 14 6 no 0.527 0 2
1 60 TYR QB 16 no 100.0 75.4 0.476 0.632 0.155 18 11 no 0.372 0 0
1 64 LYS QB 33 no 54.2 41.8 0.040 0.096 0.056 12 1 no 0.645 0 2
1 64 LYS QD 49 no 100.0 0.0 0.000 0.013 0.013 7 0 no 0.212 0 0
1 64 LYS QG 62 no 100.0 100.0 0.526 0.526 0.000 4 0 no 0.029 0 0
1 66 LEU QB 34 no 33.3 2.8 0.033 1.171 1.138 12 5 no 0.399 0 0
1 66 LEU QD 37 no 87.5 89.4 1.114 1.246 0.132 10 2 no 0.703 0 5
1 67 TYR QB 23 no 95.8 69.2 0.055 0.080 0.025 16 4 no 0.578 0 2
1 68 ASP QB 21 no 79.2 70.8 1.860 2.627 0.768 16 0 yes 1.473 4 24
1 70 LYS QG 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.225 0 0
1 71 GLN QG 80 no 62.5 47.5 0.222 0.467 0.245 1 0 yes 1.220 4 5
1 72 GLN QB 61 no 4.2 94.2 0.006 0.007 0.000 4 0 no 0.096 0 0
1 73 HIS QB 22 yes 91.7 16.5 1.001 6.063 5.061 16 2 yes 1.162 2 16
1 75 VAL QG 6 no 62.5 28.4 1.282 4.510 3.228 34 8 yes 2.449 23 49
1 76 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 76 TYR QD 79 no 91.7 99.9 0.357 0.357 0.000 1 0 no 0.097 0 0
1 77 CYS QB 86 no 20.8 27.4 0.032 0.116 0.084 1 1 no 0.686 0 2
1 78 SER QB 78 no 83.3 54.3 0.079 0.145 0.066 1 0 no 0.649 0 10
1 82 LEU QB 26 no 33.3 16.8 0.140 0.832 0.692 15 3 yes 1.212 7 17
1 82 LEU QD 24 no 37.5 26.8 0.913 3.411 2.498 16 7 yes 2.424 15 43
1 84 ASP QB 17 no 100.0 92.1 1.221 1.325 0.105 17 4 no 0.772 0 3
1 85 LEU QB 13 yes 87.5 20.0 0.180 0.898 0.718 18 2 yes 1.906 4 10
1 85 LEU QD 18 no 41.7 57.2 1.320 2.308 0.988 17 8 yes 1.770 1 33
1 87 GLY QA 85 no 4.2 26.9 0.003 0.011 0.008 1 1 no 0.000 0 0
1 88 VAL QG 7 no 70.8 30.3 0.992 3.273 2.281 31 5 yes 1.713 32 58
1 89 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 90 SER QB 19 no 100.0 75.0 1.127 1.503 0.376 16 0 yes 0.774 0 18
1 91 PHE QB 11 yes 100.0 75.0 1.369 1.827 0.457 20 4 no 0.747 0 21
1 92 SER QB 30 no 62.5 38.5 0.515 1.337 0.822 13 4 yes 1.599 9 35
1 93 VAL QG 8 no 54.2 27.8 2.630 9.446 6.816 25 2 yes 2.740 52 78
1 94 LYS QB 65 no 91.7 63.9 0.055 0.086 0.031 3 0 no 0.624 0 6
1 95 GLU QG 59 no 87.5 0.5 0.003 0.564 0.562 5 4 no 0.000 0 0
1 98 LYS QB 60 yes 95.8 99.9 0.456 0.457 0.001 4 0 no 0.110 0 0
1 98 LYS QG 57 no 41.7 57.0 0.023 0.040 0.017 5 0 no 0.379 0 0
1 100 TYR QB 39 no 100.0 100.0 1.971 1.971 0.000 9 0 no 0.043 0 0
1 102 MET QG 43 no 91.7 84.3 0.231 0.274 0.043 8 0 no 0.257 0 0
1 107 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 109 VAL QG 76 no 66.7 70.8 0.005 0.007 0.002 1 0 no 0.107 0 0
1 110 VAL QG 64 no 54.2 4.3 0.011 0.268 0.257 3 0 no 0.968 0 11
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 12:37:23 PM GMT (wattos1)