NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634930 |
6hkc   |
27581 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6hkc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 58
_Stereo_assign_list.Deassign_percentage 62.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 151.179
_Stereo_assign_list.Total_e_high_states 448.557
_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 PRO QD 93 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.280 0 0
1 4 SER QB 92 no 100.0 0.0 0.000 0.101 0.101 2 0 yes 1.222 1 2
1 5 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLY QA 31 no 100.0 68.4 4.407 6.446 2.039 14 5 yes 1.403 9 25
1 7 CYS QB 33 no 70.0 6.7 0.027 0.408 0.380 13 1 no 0.988 0 10
1 8 GLN QB 34 no 100.0 65.5 1.221 1.864 0.644 13 4 yes 0.874 0 23
1 8 GLN QE 50 no 100.0 88.1 3.232 3.670 0.439 10 4 yes 0.585 0 19
1 9 ILE QG 21 no 95.0 78.6 2.599 3.305 0.706 16 0 yes 1.701 3 15
1 10 ILE QG 9 no 95.0 67.6 2.505 3.706 1.202 21 0 yes 2.125 9 14
1 13 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 PRO QD 38 no 100.0 31.0 3.306 10.656 7.350 12 4 yes 2.560 34 84
1 13 PRO QG 44 no 100.0 28.0 10.670 38.171 27.500 11 2 yes 5.534 82 109
1 14 TRP QB 43 no 100.0 95.0 2.352 2.475 0.124 11 2 no 0.598 0 3
1 15 GLU QG 80 no 100.0 0.0 0.000 0.167 0.167 4 0 yes 1.435 1 3
1 16 GLY QA 54 no 100.0 73.4 6.771 9.229 2.458 8 1 yes 2.700 11 15
1 17 GLY QA 81 no 100.0 0.0 0.000 0.027 0.027 4 2 no 0.436 0 0
1 18 ILE QG 23 no 70.0 4.5 0.320 7.039 6.719 16 6 yes 3.260 33 79
1 19 ARG QB 32 no 50.0 20.2 0.307 1.518 1.211 14 7 yes 0.699 0 27
1 19 ARG QD 67 no 0.0 0.0 0.000 0.293 0.293 6 4 yes 1.145 2 6
1 19 ARG QG 62 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.468 0 0
1 20 TYR QB 11 no 95.0 34.7 1.172 3.376 2.204 21 12 yes 1.228 1 12
1 21 ARG QG 90 no 0.0 0.0 0.000 0.249 0.249 2 0 no 0.801 0 3
1 23 LEU QB 20 no 100.0 69.5 1.097 1.579 0.482 18 11 no 0.516 0 1
1 23 LEU QD 2 no 100.0 62.0 10.108 16.296 6.188 37 18 yes 1.948 50 93
1 25 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASP QB 79 no 100.0 94.1 0.286 0.304 0.018 4 0 no 0.323 0 0
1 27 GLN QB 19 no 65.0 4.5 0.148 3.306 3.157 18 9 yes 1.643 23 54
1 27 GLN QE 10 no 100.0 90.2 2.252 2.498 0.246 21 9 no 0.690 0 7
1 27 GLN QG 36 no 95.0 38.7 3.201 8.263 5.062 12 1 yes 2.028 38 56
1 28 VAL QG 6 no 90.0 0.0 0.000 1.930 1.930 24 8 yes 1.415 10 32
1 29 LYS QB 78 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.144 0 0
1 29 LYS QG 61 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.470 0 0
1 31 ILE QG 35 no 100.0 94.5 1.126 1.191 0.065 12 0 no 0.457 0 0
1 32 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PHE QB 30 no 100.0 65.4 3.201 4.895 1.694 14 4 yes 1.354 10 47
1 34 LEU QB 7 no 100.0 92.1 8.264 8.974 0.710 24 12 yes 1.261 1 13
1 34 LEU QD 18 no 100.0 0.0 0.000 0.901 0.901 18 8 yes 1.087 10 20
1 35 PRO QB 57 no 75.0 38.4 0.354 0.923 0.569 7 2 yes 2.013 2 8
1 35 PRO QD 8 no 95.0 66.3 4.432 6.683 2.251 23 10 yes 2.303 11 39
1 35 PRO QG 55 no 100.0 86.7 10.629 12.260 1.631 8 2 yes 2.343 10 21
1 36 VAL QG 17 no 100.0 88.7 18.216 20.540 2.324 18 4 yes 1.800 16 39
1 37 ASP QB 87 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.210 0 0
1 38 TYR QB 4 no 100.0 79.4 10.374 13.059 2.685 26 13 yes 1.780 17 49
1 39 GLU QB 60 no 100.0 99.9 0.827 0.829 0.001 6 0 no 0.148 0 0
1 39 GLU QG 14 no 100.0 86.4 2.316 2.679 0.363 19 4 yes 1.288 2 6
1 40 ILE QG 5 no 100.0 95.7 4.092 4.277 0.185 24 2 no 0.588 0 1
1 41 GLU QB 64 no 100.0 93.3 3.281 3.516 0.235 6 1 yes 1.110 1 8
1 41 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TYR QB 25 no 100.0 85.4 13.969 16.353 2.384 15 5 yes 1.552 14 54
1 43 VAL QG 3 no 100.0 95.0 19.057 20.052 0.994 29 8 yes 1.057 3 26
1 44 CYS QB 47 no 95.0 73.4 6.446 8.783 2.337 10 0 yes 2.134 20 42
1 45 ARG QB 39 no 100.0 77.0 4.942 6.414 1.472 12 5 yes 1.705 11 26
1 45 ARG QD 66 no 0.0 0.0 0.000 0.363 0.363 6 4 yes 1.127 3 8
1 45 ARG QG 53 no 85.0 65.0 3.263 5.022 1.759 8 0 yes 2.095 10 33
1 46 GLY QA 51 no 100.0 89.3 1.386 1.552 0.166 9 3 no 0.441 0 0
1 47 GLU QB 65 no 0.0 0.0 0.000 0.065 0.065 6 2 no 0.390 0 0
1 48 ARG QB 56 no 85.0 41.7 0.532 1.275 0.743 7 1 yes 1.135 2 15
1 48 ARG QD 76 no 0.0 0.0 0.000 0.161 0.161 4 0 no 0.899 0 6
1 48 ARG QG 75 no 100.0 0.0 0.000 0.352 0.352 4 0 yes 0.853 0 11
1 50 VAL QG 1 no 100.0 84.4 43.757 51.832 8.075 44 15 yes 2.041 54 128
1 52 GLY QA 29 no 95.0 77.1 2.473 3.207 0.734 14 4 yes 1.055 2 21
1 53 PRO QB 71 no 100.0 95.3 3.408 3.578 0.170 5 1 no 0.514 0 2
1 53 PRO QD 45 no 100.0 94.3 14.263 15.118 0.856 11 4 yes 1.127 3 11
1 53 PRO QG 63 no 100.0 74.6 12.130 16.253 4.123 6 1 yes 2.146 32 48
1 54 LYS QB 49 no 100.0 78.7 1.343 1.707 0.364 10 3 yes 1.287 2 8
1 54 LYS QD 58 no 90.0 74.0 0.818 1.105 0.287 7 5 no 0.790 0 1
1 54 LYS QG 24 no 100.0 75.8 6.233 8.225 1.992 15 4 yes 1.700 6 17
1 55 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ARG QB 13 no 100.0 81.6 5.130 6.286 1.156 19 4 yes 1.767 6 20
1 56 ARG QD 48 no 95.0 0.0 0.000 2.854 2.854 10 2 yes 2.495 11 24
1 56 ARG QG 42 no 65.0 20.9 0.296 1.417 1.120 11 0 yes 1.804 6 21
1 57 LYS QB 28 no 100.0 91.3 3.520 3.855 0.335 14 3 no 0.941 0 7
1 57 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 58 CYS QB 12 no 100.0 85.1 4.671 5.491 0.820 20 5 yes 1.709 3 17
1 59 LEU QB 16 no 100.0 76.1 2.644 3.474 0.830 19 10 yes 2.351 5 13
1 59 LEU QD 22 no 95.0 0.0 0.000 0.731 0.731 16 4 yes 1.792 3 10
1 61 ASN QB 37 no 95.0 97.3 0.948 0.974 0.027 12 4 no 0.488 0 0
1 61 ASN QD 26 no 100.0 49.8 1.545 3.105 1.560 15 6 yes 1.695 7 14
1 62 GLY QA 70 no 100.0 95.8 3.244 3.386 0.141 5 1 no 0.579 0 4
1 64 TRP QB 15 no 95.0 78.3 7.554 9.650 2.096 19 6 yes 2.052 13 35
1 66 ASP QB 74 no 0.0 0.0 0.000 1.225 1.225 4 0 yes 1.151 19 21
1 67 MET QB 69 no 80.0 62.0 4.869 7.849 2.980 5 0 yes 1.876 23 43
1 67 MET QG 27 no 65.0 3.1 0.645 20.628 19.984 14 2 yes 5.149 74 103
1 68 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PRO QB 73 no 100.0 70.9 2.068 2.918 0.851 4 0 yes 1.432 6 15
1 70 PRO QD 68 no 70.0 63.2 0.293 0.465 0.171 5 0 yes 1.099 1 12
1 70 PRO QG 83 no 55.0 12.4 0.003 0.024 0.021 3 0 no 0.339 0 0
1 71 SER QB 40 no 95.0 0.0 0.000 0.775 0.775 12 6 yes 1.422 2 23
1 72 ARG QB 46 no 95.0 64.4 2.240 3.480 1.240 10 0 yes 1.595 8 27
1 72 ARG QG 41 no 100.0 67.3 0.596 0.887 0.290 11 0 yes 1.591 1 5
1 73 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 VAL QG 59 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.273 0 0
1 75 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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