NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378469 |
1ha6   |
4703 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ha6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 18.7
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 33.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.227
_Stereo_assign_list.Total_e_high_states 132.479
_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 3 ASN QD 59 no 85.0 17.3 0.003 0.017 0.014 5 0 no 0.579 0 1
1 4 TYR QB 26 yes 90.0 65.1 2.987 4.587 1.600 10 1 yes 1.606 2 20
1 5 ASP QB 67 no 75.0 37.5 0.026 0.068 0.043 3 0 no 0.473 0 0
1 6 CYS QB 37 no 60.0 42.1 0.737 1.751 1.014 9 2 yes 1.262 10 16
1 7 CYS QB 51 no 60.0 78.7 0.797 1.012 0.216 7 3 no 0.676 0 8
1 8 LEU QD 42 no 90.0 99.5 0.027 0.027 0.000 8 0 no 0.404 0 0
1 10 TYR QB 16 no 35.0 2.8 0.069 2.479 2.410 13 1 yes 2.016 24 38
1 11 ILE QG 8 no 90.0 46.8 1.828 3.904 2.076 19 0 yes 2.036 21 36
1 12 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 GLN QG 36 no 45.0 35.8 0.020 0.057 0.036 9 2 no 0.491 0 0
1 14 PRO QB 24 no 100.0 94.6 0.916 0.967 0.052 11 7 no 0.335 0 0
1 14 PRO QD 17 yes 90.0 81.4 0.161 0.198 0.037 13 7 no 0.335 0 0
1 14 PRO QG 13 no 100.0 95.2 2.303 2.420 0.117 17 8 no 0.462 0 0
1 15 LEU QB 21 no 75.0 24.6 0.410 1.668 1.258 12 3 yes 1.139 3 34
1 15 LEU QD 30 no 25.0 23.9 0.033 0.138 0.105 10 4 no 0.598 0 4
1 16 PRO QB 32 no 100.0 45.3 0.028 0.063 0.034 10 6 no 0.307 0 0
1 16 PRO QD 9 no 100.0 99.8 0.053 0.053 0.000 19 8 no 0.034 0 0
1 16 PRO QG 23 no 100.0 0.0 0.000 3.360 3.360 11 7 yes 1.428 40 40
1 18 ARG QB 75 no 60.0 37.0 0.043 0.116 0.073 1 0 no 0.526 0 1
1 20 ILE QG 11 no 95.0 26.8 0.495 1.847 1.351 17 2 yes 1.171 14 30
1 21 VAL QG 3 no 55.0 9.4 0.219 2.325 2.106 22 3 yes 1.469 27 27
1 22 GLY QA 66 no 100.0 100.0 0.031 0.031 0.000 3 0 no 0.193 0 0
1 23 PHE QB 4 no 100.0 52.5 1.854 3.536 1.681 22 4 yes 1.565 20 40
1 23 PHE QD 74 no 100.0 99.9 3.915 3.919 0.004 1 0 no 0.210 0 0
1 25 ARG QB 54 no 100.0 100.0 0.013 0.013 0.000 6 1 no 0.286 0 0
1 26 GLN QB 25 yes 95.0 82.2 0.170 0.207 0.037 10 1 no 0.430 0 0
1 26 GLN QE 10 no 70.0 32.7 3.250 9.950 6.701 19 10 yes 2.298 30 61
1 26 GLN QG 29 yes 100.0 98.0 0.576 0.588 0.012 10 4 no 0.188 0 0
1 27 MET QB 44 no 65.0 68.6 0.158 0.230 0.072 8 3 no 0.359 0 0
1 27 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 29 ASP QB 58 no 100.0 45.2 0.051 0.113 0.062 5 0 no 0.351 0 0
1 32 CYS QB 27 no 95.0 77.7 1.546 1.991 0.444 10 2 no 0.959 0 7
1 33 ASP QB 47 yes 100.0 46.7 0.951 2.036 1.086 7 0 yes 1.131 8 26
1 34 ILE QG 41 no 100.0 92.3 1.314 1.424 0.110 8 0 no 0.525 0 1
1 35 ASN QB 61 no 45.0 6.4 0.049 0.767 0.718 5 2 yes 0.912 0 19
1 35 ASN QD 56 no 100.0 84.8 0.202 0.238 0.036 6 2 no 0.328 0 0
1 37 ILE QG 7 yes 90.0 86.1 0.310 0.360 0.050 20 4 no 0.551 0 1
1 38 ILE QG 34 no 60.0 100.0 0.038 0.038 0.000 9 0 no 0.000 0 0
1 39 PHE QB 5 no 100.0 97.1 2.052 2.112 0.061 22 7 no 0.598 0 3
1 39 PHE QD 46 no 100.0 100.0 25.830 25.831 0.001 7 0 no 0.073 0 0
1 39 PHE QE 53 no 100.0 99.8 19.803 19.835 0.032 6 0 no 0.391 0 0
1 40 HIS QB 20 no 70.0 11.2 0.205 1.835 1.630 12 3 no 0.438 0 0
1 43 LYS QB 65 no 70.0 32.9 0.029 0.088 0.059 3 0 no 0.323 0 0
1 44 ARG QB 50 no 100.0 100.0 0.096 0.096 0.000 7 1 no 0.000 0 0
1 45 LYS QB 73 no 75.0 67.3 0.236 0.351 0.115 1 0 no 0.726 0 5
1 46 SER QB 40 no 85.0 75.1 0.071 0.095 0.024 8 0 no 0.346 0 0
1 47 VAL QG 2 yes 100.0 96.0 0.473 0.493 0.020 23 4 no 0.387 0 0
1 48 CYS QB 28 no 75.0 46.1 0.855 1.854 0.999 10 3 no 0.783 0 6
1 50 ASP QB 49 no 95.0 73.5 0.044 0.060 0.016 7 1 no 0.169 0 0
1 51 PRO QB 38 no 100.0 100.0 0.377 0.377 0.000 9 4 no 0.000 0 0
1 51 PRO QD 14 no 100.0 100.0 0.299 0.299 0.000 14 3 no 0.000 0 0
1 51 PRO QG 57 yes 100.0 74.6 2.018 2.706 0.687 6 3 yes 0.969 0 20
1 52 LYS QB 72 no 60.0 88.0 0.004 0.005 0.001 1 0 no 0.087 0 0
1 53 GLN QB 12 yes 75.0 39.8 1.458 3.666 2.208 17 4 yes 2.250 12 22
1 53 GLN QE 63 no 50.0 15.2 0.104 0.683 0.579 4 2 yes 1.906 4 8
1 53 GLN QG 31 no 70.0 34.6 0.404 1.169 0.765 10 5 yes 1.073 5 26
1 54 ASN QB 19 yes 90.0 27.6 0.278 1.010 0.731 12 3 yes 0.821 0 24
1 54 ASN QD 64 no 20.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 55 TRP QB 48 no 100.0 76.2 0.799 1.049 0.250 7 1 yes 0.540 0 13
1 56 VAL QG 1 yes 90.0 85.3 1.539 1.804 0.265 49 8 yes 1.019 1 9
1 57 LYS QG 55 no 65.0 57.9 1.607 2.774 1.167 6 2 yes 1.516 5 42
1 60 VAL QG 22 yes 100.0 76.7 2.174 2.835 0.660 11 3 yes 1.311 4 20
1 61 ASN QB 18 no 85.0 43.2 1.169 2.705 1.536 12 2 yes 1.281 20 20
1 61 ASN QD 69 no 5.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 62 LEU QB 60 no 100.0 99.0 0.096 0.097 0.001 5 1 no 0.127 0 0
1 62 LEU QD 35 no 30.0 21.5 0.017 0.080 0.063 9 1 no 0.699 0 2
1 63 LEU QB 15 no 100.0 59.8 1.117 1.867 0.750 14 5 yes 0.622 0 15
1 63 LEU QD 6 yes 90.0 28.8 0.792 2.755 1.963 21 7 no 0.243 0 0
1 64 SER QB 39 no 100.0 88.3 0.073 0.083 0.010 8 0 no 0.316 0 0
1 65 LEU QD 33 no 10.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 66 ARG QG 52 no 55.0 5.5 0.032 0.580 0.548 6 0 yes 0.924 0 17
1 67 VAL QG 45 no 100.0 100.0 0.092 0.092 0.000 7 0 no 0.775 0 3
1 68 LYS QB 68 no 75.0 85.0 0.139 0.164 0.025 2 0 no 0.520 0 1
1 68 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 LYS QB 62 yes 90.0 72.0 0.382 0.530 0.148 4 0 yes 1.081 2 2
stop_
save_
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