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 |
|
|
557179 |
2m3k   |
18966 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 34.6
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 43.2
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 306.002
_Stereo_assign_list.Total_e_high_states 583.719
_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 4 PHE QB 68 yes 100.0 99.1 0.346 0.349 0.003 3 0 no 0.056 0 0
1 5 GLU QB 42 no 100.0 100.0 0.130 0.130 0.000 7 3 no 0.000 0 0
1 6 LYS QG 62 no 100.0 100.0 0.046 0.046 0.000 5 3 no 0.215 0 0
1 8 LYS QG 11 yes 100.0 92.6 5.611 6.059 0.448 15 6 yes 0.505 0 1
1 10 ASN QB 19 yes 100.0 98.8 0.544 0.550 0.006 12 4 no 0.058 0 0
1 12 VAL QG 1 no 100.0 99.9 38.535 38.556 0.021 25 5 no 0.082 0 0
1 16 LEU QD 3 no 100.0 98.3 20.701 21.066 0.365 20 4 no 0.468 0 0
1 17 LEU QB 24 no 100.0 94.5 0.561 0.593 0.032 11 3 no 0.117 0 0
1 18 GLU QB 13 no 100.0 27.0 4.473 16.538 12.065 14 4 yes 3.063 2 3
1 18 GLU QG 51 yes 100.0 96.4 3.328 3.451 0.123 6 3 no 0.075 0 0
1 19 ASN QB 31 no 100.0 95.8 0.364 0.380 0.016 10 4 no 0.123 0 0
1 21 HIS QB 59 no 100.0 100.0 2.818 2.818 0.000 5 1 no 0.000 0 0
1 22 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 GLU QB 27 yes 100.0 99.5 0.999 1.004 0.005 11 6 no 0.072 0 0
1 24 GLU QG 21 yes 100.0 12.7 0.131 1.035 0.904 12 7 yes 0.929 0 1
1 25 LYS QG 35 yes 100.0 96.1 1.682 1.751 0.069 9 6 no 0.215 0 0
1 26 PHE QB 47 no 100.0 29.5 2.193 7.445 5.252 6 1 yes 2.290 1 1
1 27 TYR QE 77 yes 100.0 25.1 1.234 4.922 3.688 2 1 yes 1.921 1 1
1 28 LEU QB 30 no 100.0 100.0 0.259 0.259 0.000 10 2 no 0.000 0 0
1 29 GLN QG 64 no 100.0 100.0 0.071 0.071 0.000 4 0 no 0.000 0 0
1 31 GLY QA 81 no 100.0 2.9 0.112 3.800 3.688 1 1 yes 1.536 1 1
1 44 PRO QB 61 no 100.0 23.4 0.350 1.497 1.147 5 3 yes 0.664 0 1
1 44 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 44 PRO QG 44 no 100.0 99.0 1.084 1.095 0.011 7 5 no 0.087 0 0
1 45 ILE QG 16 yes 100.0 43.3 12.265 28.310 16.045 14 6 yes 3.484 1 2
1 46 LYS QB 50 yes 100.0 4.8 0.515 10.814 10.299 6 3 yes 2.249 1 2
1 46 LYS QD 76 yes 100.0 21.6 0.189 0.875 0.686 2 1 no 0.000 0 0
1 46 LYS QG 80 no 100.0 100.0 0.059 0.059 0.000 1 0 no 0.000 0 0
1 47 GLU QG 10 yes 100.0 99.5 5.718 5.745 0.027 15 5 no 0.157 0 0
1 49 GLU QB 8 yes 100.0 38.4 0.540 1.406 0.866 16 6 yes 0.823 0 1
1 50 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 51 PHE QB 15 yes 100.0 99.7 2.225 2.233 0.008 14 5 no 0.083 0 0
1 52 CYS QB 37 no 100.0 99.9 2.541 2.542 0.002 8 1 no 0.040 0 0
1 55 LEU QB 67 no 100.0 20.2 0.142 0.702 0.560 4 2 yes 0.748 0 1
1 55 LEU QD 25 no 100.0 48.3 28.514 58.989 30.475 11 4 yes 3.180 4 4
1 65 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 66 LYS QB 41 yes 100.0 91.2 0.104 0.114 0.010 7 1 no 0.100 0 0
1 67 PHE QB 36 yes 100.0 37.7 2.874 7.622 4.748 9 8 yes 2.179 1 1
1 68 MET QB 75 no 100.0 0.0 0.000 1.240 1.240 2 1 yes 1.114 1 1
1 72 VAL QG 2 no 100.0 78.4 16.506 21.044 4.538 21 4 yes 1.645 1 2
1 75 ASP QB 53 no 100.0 100.0 0.147 0.147 0.000 6 4 no 0.000 0 0
1 76 LYS QB 23 yes 100.0 56.7 3.345 5.898 2.553 11 2 yes 1.487 1 1
1 77 ASP QB 52 yes 100.0 4.0 0.404 10.131 9.727 6 4 yes 3.073 1 2
1 78 LYS QB 34 no 100.0 91.3 0.444 0.486 0.042 9 4 no 0.167 0 0
1 79 ASN QB 6 no 100.0 99.7 1.694 1.699 0.005 16 5 no 0.070 0 0
1 80 PRO QD 26 no 100.0 99.9 0.677 0.677 0.000 11 6 no 0.016 0 0
1 80 PRO QG 22 yes 100.0 15.1 1.851 12.295 10.444 12 8 yes 2.852 1 1
1 81 PHE QB 12 yes 100.0 33.8 8.975 26.591 17.616 15 12 yes 3.942 1 1
1 82 ILE QG 38 no 100.0 99.8 0.178 0.179 0.000 8 2 no 0.000 0 0
1 84 LYS QE 43 no 100.0 44.5 5.597 12.569 6.973 7 4 yes 2.530 1 2
1 86 ASN QB 49 no 100.0 99.9 0.018 0.018 0.000 6 2 no 0.053 0 0
1 87 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 87 GLU QG 60 no 100.0 29.8 4.966 16.675 11.708 5 2 yes 3.004 2 2
1 88 ASN QB 32 yes 100.0 98.6 2.313 2.347 0.034 9 2 no 0.148 0 0
1 89 LEU QB 33 yes 100.0 98.9 0.593 0.600 0.006 9 4 no 0.000 0 0
1 89 LEU QD 7 no 100.0 89.1 12.903 14.476 1.573 16 6 yes 0.700 0 2
1 90 VAL QG 4 no 100.0 92.6 20.948 22.630 1.681 20 8 yes 1.033 1 2
1 92 PHE QB 29 no 100.0 98.3 0.742 0.754 0.013 10 2 no 0.112 0 0
1 93 ILE QG 14 no 100.0 63.8 1.871 2.934 1.063 14 5 yes 1.026 1 1
1 94 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 97 SER QB 66 yes 100.0 23.4 3.472 14.817 11.345 4 1 yes 2.411 2 2
1 99 SER QB 72 yes 100.0 35.3 3.171 8.983 5.812 3 2 yes 2.073 1 1
1 100 SER QB 40 yes 100.0 49.7 2.686 5.410 2.724 7 1 yes 1.373 1 1
1 101 CYS QB 58 yes 100.0 24.4 0.720 2.954 2.234 5 1 yes 1.284 1 1
1 102 SER QB 71 no 100.0 41.2 0.001 0.003 0.002 3 2 no 0.040 0 0
1 103 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 104 GLY QA 57 no 100.0 64.3 5.311 8.265 2.954 5 1 yes 1.439 1 1
1 105 LEU QD 20 no 100.0 99.5 10.928 10.983 0.055 12 7 no 0.220 0 0
1 106 ASP QB 48 no 100.0 71.4 0.043 0.060 0.017 6 2 no 0.245 0 0
1 107 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 108 PHE QB 69 yes 100.0 56.8 4.518 7.954 3.436 3 1 yes 1.854 1 1
1 112 ASP QB 65 no 100.0 4.7 0.066 1.387 1.321 4 1 yes 1.150 1 1
1 113 LYS QB 45 no 100.0 28.6 2.825 9.867 7.043 6 0 yes 2.654 1 1
1 114 ASP QB 9 no 100.0 11.1 13.065 118.123 105.059 16 8 yes 6.075 5 6
1 115 CYS QB 63 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.001 0 0
1 116 LYS QB 17 no 100.0 68.1 4.493 6.600 2.107 13 4 yes 0.894 0 2
1 116 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 117 LEU QB 28 no 100.0 98.9 0.160 0.161 0.002 11 8 no 0.042 0 0
1 117 LEU QD 5 yes 100.0 99.8 0.783 0.785 0.001 19 7 no 0.035 0 0
1 118 PHE QB 18 no 100.0 3.3 0.036 1.107 1.070 13 7 yes 0.811 0 1
1 119 LYS QB 39 no 100.0 21.9 0.009 0.042 0.033 7 1 no 0.151 0 0
stop_
save_
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