NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
645027 |
6nu0   |
12032 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6nu0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 9.4
_Stereo_assign_list.Deassign_count 47
_Stereo_assign_list.Deassign_percentage 55.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 240.484
_Stereo_assign_list.Total_e_high_states 342.934
_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 88 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QG 82 no 100.0 0.0 0.000 0.494 0.494 2 0 yes 1.220 2 12
1 90 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QD 13 no 95.0 0.0 0.000 1.652 1.652 10 0 yes 1.585 16 26
1 92 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 MET QB 35 no 85.0 15.3 0.209 1.369 1.160 6 0 yes 1.322 3 35
1 95 LEU QB 20 yes 80.0 45.6 2.408 5.280 2.872 8 0 yes 1.495 13 66
1 98 MET QB 81 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.170 0 0
1 98 MET QG 34 no 95.0 0.0 0.000 1.148 1.148 6 0 yes 1.026 3 27
1 100 ARG QD 56 no 100.0 0.0 0.000 0.574 0.574 4 0 yes 1.429 3 11
1 100 ARG QG 80 no 100.0 0.0 0.000 0.349 0.349 2 0 no 0.685 0 17
1 102 TRP QB 12 no 100.0 0.0 0.000 0.072 0.072 10 0 no 0.376 0 0
1 103 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 33 no 100.0 98.4 3.864 3.928 0.064 6 0 no 0.852 0 1
1 105 LEU QD 55 no 100.0 0.0 0.000 0.144 0.144 4 0 no 0.453 0 0
1 106 MET QG 39 no 65.0 27.7 2.580 9.315 6.735 5 0 yes 3.709 32 32
1 107 PRO QB 78 no 50.0 70.0 0.046 0.065 0.020 2 0 no 0.352 0 0
1 108 LYS QB 77 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.415 0 0
1 108 LYS QG 76 no 100.0 0.0 0.000 0.305 0.305 2 0 yes 1.461 2 6
1 109 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLN QG 19 no 100.0 34.8 3.334 9.578 6.244 8 0 yes 3.797 22 35
1 110 LYS QB 74 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.300 0 0
1 110 LYS QG 54 no 100.0 0.0 0.000 0.098 0.098 4 0 no 0.995 0 2
1 111 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LEU QB 18 no 100.0 80.3 2.808 3.499 0.691 8 0 yes 1.208 6 13
1 115 LEU QD 72 no 100.0 0.0 0.000 0.033 0.033 2 0 no 0.662 0 1
1 116 CYS QB 32 no 100.0 0.0 0.000 0.041 0.041 6 0 no 0.446 0 0
1 117 ILE QG 26 no 85.0 60.9 2.856 4.688 1.832 7 0 yes 2.800 9 10
1 118 ARG QB 53 no 85.0 83.8 0.388 0.463 0.075 4 0 no 0.848 0 3
1 118 ARG QG 71 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.282 0 0
1 119 MET QB 36 no 90.0 16.5 1.393 8.421 7.028 6 1 yes 2.608 40 40
1 120 ASP QB 52 no 100.0 0.0 0.000 0.912 0.912 4 0 yes 1.526 5 20
1 121 GLN QB 25 no 70.0 13.3 0.664 5.005 4.341 7 0 yes 2.687 19 42
1 121 GLN QE 85 yes 100.0 62.6 3.445 5.499 2.054 1 0 yes 2.409 11 18
1 121 GLN QG 51 no 100.0 0.0 0.000 0.474 0.474 4 0 yes 1.213 5 9
1 123 ILE QG 31 no 0.0 0.0 0.000 0.205 0.205 6 0 no 0.755 0 3
1 124 MET QB 50 no 100.0 0.0 0.000 0.257 0.257 4 0 no 0.508 0 2
1 124 MET QG 84 no 100.0 0.0 0.000 0.751 0.751 2 2 yes 1.309 4 14
1 125 ASP QB 15 no 70.0 19.9 0.758 3.809 3.051 9 0 yes 1.796 21 54
1 126 LYS QB 70 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.503 0 1
1 127 ASN QB 21 no 70.0 41.6 3.265 7.839 4.575 8 1 yes 2.118 46 95
1 127 ASN QD 38 no 100.0 39.0 7.941 20.338 12.397 5 0 yes 3.231 50 62
1 128 ILE QG 30 no 100.0 0.0 0.000 0.206 0.206 6 0 no 0.872 0 5
1 129 ILE QG 37 yes 100.0 11.5 2.920 25.418 22.497 5 0 yes 4.310 59 65
1 130 LEU QD 49 no 90.0 0.0 0.000 5.226 5.226 4 0 yes 3.012 30 45
1 133 ASN QB 11 no 80.0 72.0 1.458 2.024 0.566 10 0 yes 1.520 2 8
1 136 VAL QG 8 no 20.0 0.0 0.000 1.202 1.202 12 0 yes 2.005 7 20
1 145 ILE QG 17 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.089 0 0
1 147 LEU QB 48 no 0.0 0.0 0.000 0.024 0.024 4 0 no 0.273 0 0
1 147 LEU QD 69 no 100.0 0.0 0.000 3.383 3.383 2 0 yes 3.332 21 22
1 150 PHE QB 24 yes 80.0 25.5 1.357 5.320 3.964 7 0 yes 2.035 35 57
1 152 GLU QB 47 no 65.0 18.4 0.277 1.505 1.228 4 0 yes 1.858 8 20
1 152 GLU QG 10 no 70.0 10.9 2.416 22.202 19.787 12 1 yes 3.976 84 125
1 153 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 ILE QG 29 no 100.0 60.0 3.075 5.128 2.053 6 0 yes 1.374 19 40
1 157 VAL QG 2 no 100.0 85.4 7.283 8.527 1.244 28 1 yes 1.097 9 29
1 158 GLY QA 3 no 100.0 99.0 1.344 1.358 0.014 16 4 no 0.478 0 0
1 159 GLU QB 40 no 100.0 48.7 4.133 8.482 4.349 5 1 yes 2.120 20 47
1 169 HIS QB 66 no 100.0 0.0 0.000 0.081 0.081 2 0 no 0.483 0 0
1 171 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 174 VAL QG 16 no 100.0 0.0 0.000 1.772 1.772 8 0 yes 2.340 12 20
1 178 VAL QG 1 no 85.0 11.9 5.768 48.374 42.607 28 1 yes 6.037 119 205
1 179 GLY QA 45 no 95.0 0.0 0.000 19.537 19.537 4 0 yes 7.560 25 40
1 180 VAL QG 28 no 100.0 0.0 0.000 0.259 0.259 6 0 yes 0.531 0 14
1 181 LEU QD 9 no 100.0 84.1 6.954 8.273 1.319 12 1 yes 1.367 13 25
1 185 LEU QB 44 no 100.0 0.0 0.000 0.102 0.102 4 0 no 0.425 0 0
1 188 ASN QB 5 no 100.0 85.4 9.602 11.251 1.648 14 3 yes 1.518 7 38
1 188 ASN QD 65 no 100.0 0.0 0.000 0.039 0.039 2 0 no 0.727 0 1
1 189 ASP QB 43 no 85.0 0.0 0.000 0.199 0.199 4 0 no 0.518 0 1
1 190 ASN QB 6 no 100.0 44.5 2.210 4.964 2.755 13 0 yes 1.449 16 60
1 190 ASN QD 7 yes 100.0 33.1 1.303 3.941 2.638 13 1 yes 1.438 24 48
1 192 VAL QG 42 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.336 0 0
1 193 ARG QB 64 no 100.0 0.0 0.000 0.508 0.508 2 0 yes 1.140 2 17
1 193 ARG QD 14 yes 90.0 20.0 2.832 14.124 11.292 9 0 yes 3.672 61 94
1 193 ARG QG 27 yes 90.0 39.2 2.427 6.185 3.759 6 0 yes 2.909 23 28
1 194 VAL QG 22 no 85.0 0.0 0.000 4.492 4.492 8 2 yes 3.384 29 45
1 195 SER QB 63 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.135 0 0
1 196 GLU QB 23 yes 80.0 36.2 1.390 3.844 2.454 7 0 yes 2.027 24 40
1 196 GLU QG 62 no 0.0 0.0 0.000 0.655 0.655 2 0 yes 0.726 0 32
1 199 GLN QE 59 no 80.0 15.8 2.604 16.534 13.930 3 0 yes 4.857 38 39
1 199 GLN QG 61 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.294 0 0
1 200 ARG QB 41 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.126 0 0
1 200 ARG QG 60 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0
1 203 TRP QB 4 no 85.0 64.3 7.138 11.097 3.959 14 3 yes 2.547 25 55
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 5:36:52 AM GMT (wattos1)