NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617005 |
5b88   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5b88
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 13.3
_Stereo_assign_list.Deassign_count 47
_Stereo_assign_list.Deassign_percentage 44.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1326.998
_Stereo_assign_list.Total_e_high_states 1815.570
_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 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 6 no 95.0 22.7 35.506 156.124 120.618 17 5 yes 9.304 103 106
1 5 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 25 no 100.0 46.3 21.488 46.371 24.883 11 7 yes 2.630 120 140
1 7 MET QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 MET QG 95 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.257 0 0
1 8 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QG 53 no 85.0 0.0 0.000 118.015 118.015 6 2 yes 7.379 80 80
1 9 LEU QB 31 no 0.0 0.0 0.000 0.110 0.110 10 6 no 0.354 0 0
1 9 LEU QD 3 no 100.0 27.8 19.629 70.732 51.103 23 8 yes 5.983 40 40
1 10 TYR QB 36 yes 100.0 76.4 5.597 7.329 1.732 8 0 yes 1.017 2 64
1 11 ARG QB 18 no 100.0 46.6 10.686 22.913 12.227 12 3 yes 3.103 43 60
1 11 ARG QD 72 no 0.0 0.0 0.000 0.283 0.283 4 2 no 0.732 0 5
1 11 ARG QG 40 no 100.0 92.7 3.289 3.550 0.261 8 3 yes 0.645 0 11
1 12 ILE QG 58 yes 100.0 44.1 9.359 21.222 11.863 5 2 yes 2.865 20 20
1 13 GLU QG 71 no 25.0 0.0 0.000 5.548 5.548 4 2 yes 1.474 55 76
1 14 VAL QG 42 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.128 0 0
1 15 GLY QA 4 no 100.0 99.8 3.155 3.161 0.005 19 2 no 0.326 0 0
1 16 ARG QB 68 no 100.0 100.0 3.027 3.027 0.000 4 0 no 0.000 0 0
1 16 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.030 0 0
1 16 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 17 ASP QB 74 no 100.0 95.3 1.598 1.677 0.079 3 0 no 0.368 0 0
1 20 VAL QG 29 no 100.0 0.0 0.000 0.085 0.085 10 4 no 0.320 0 0
1 21 GLU QB 28 no 100.0 80.7 1.528 1.894 0.366 10 2 no 0.483 0 0
1 21 GLU QG 69 no 35.0 57.4 0.087 0.151 0.064 4 1 no 0.576 0 7
1 22 VAL QG 5 no 100.0 69.8 18.726 26.822 8.096 19 8 yes 2.061 40 60
1 23 ARG QB 75 no 100.0 99.0 0.911 0.921 0.009 3 1 no 0.118 0 0
1 23 ARG QD 66 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.114 0 0
1 24 HIS QB 27 no 100.0 60.4 0.032 0.053 0.021 10 1 no 0.198 0 0
1 25 ILE QG 39 no 100.0 44.8 3.593 8.017 4.424 8 3 yes 1.784 20 60
1 26 VAL QG 7 no 100.0 97.4 23.093 23.708 0.615 16 2 yes 0.765 0 20
1 27 GLY QA 73 no 100.0 100.0 0.272 0.272 0.000 3 0 no 0.000 0 0
1 29 ILE QG 15 no 100.0 5.7 0.767 13.385 12.618 12 2 yes 2.190 40 40
1 31 ASN QB 93 no 100.0 0.0 0.000 0.035 0.035 2 0 no 0.589 0 2
1 32 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 65 no 100.0 0.0 0.000 0.070 0.070 4 0 no 0.491 0 0
1 35 ILE QG 11 yes 100.0 10.9 17.573 161.662 144.088 13 3 yes 12.213 60 71
1 36 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 ARG QB 105 no 100.0 98.7 0.681 0.690 0.009 1 0 no 0.141 0 0
1 38 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TYR QB 33 no 100.0 100.0 1.767 1.767 0.000 9 0 no 0.002 0 0
1 40 ILE QG 49 no 100.0 95.9 4.031 4.201 0.171 6 1 no 0.490 0 0
1 41 GLY QA 41 no 100.0 99.9 3.181 3.183 0.002 8 4 no 0.000 0 0
1 43 ILE QG 57 no 100.0 58.8 4.993 8.486 3.493 5 2 no 0.282 0 0
1 44 LYS QB 48 no 100.0 100.0 0.786 0.786 0.000 6 0 no 0.000 0 0
1 44 LYS QE 63 no 90.0 0.0 0.000 5.581 5.581 4 0 yes 2.192 42 58
1 44 LYS QG 47 no 55.0 15.5 0.103 0.667 0.563 6 0 yes 0.910 0 14
1 45 LEU QB 30 no 100.0 98.4 0.826 0.839 0.013 10 5 no 0.138 0 0
1 45 LEU QD 1 no 100.0 97.7 31.936 32.703 0.767 32 16 yes 0.907 0 20
1 46 PHE QB 37 no 100.0 93.5 1.002 1.072 0.070 8 1 no 0.208 0 0
1 48 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 HIS QB 44 no 100.0 79.6 9.539 11.978 2.439 7 0 yes 1.635 20 30
1 50 SER QB 51 no 100.0 0.0 0.000 1.241 1.241 6 2 yes 1.227 18 20
1 52 ILE QG 14 no 100.0 32.8 1.960 5.977 4.016 12 2 yes 1.573 40 40
1 53 GLU QB 13 no 100.0 10.3 5.037 48.852 43.814 13 5 yes 5.313 40 42
1 53 GLU QG 38 no 90.0 33.8 0.360 1.064 0.704 8 2 yes 0.865 0 26
1 54 LEU QB 26 no 100.0 14.3 2.808 19.574 16.766 11 8 yes 3.968 48 83
1 54 LEU QD 20 no 100.0 0.0 0.000 0.062 0.062 12 4 no 0.527 0 1
1 55 PRO QD 12 yes 100.0 58.9 0.206 0.350 0.144 13 5 no 0.483 0 0
1 55 PRO QG 103 no 100.0 61.0 2.235 3.663 1.428 2 2 yes 1.233 2 26
1 56 LYS QB 35 no 100.0 24.1 27.739 114.976 87.237 9 4 yes 6.518 80 132
1 56 LYS QD 102 no 100.0 0.0 0.000 8.869 8.869 2 2 yes 2.116 34 40
1 56 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QG 19 no 100.0 16.7 16.252 97.429 81.177 12 4 yes 5.225 160 177
1 57 GLY QA 101 no 100.0 0.0 0.000 1.852 1.852 2 2 no 0.404 0 0
1 58 MET QB 32 yes 100.0 9.9 2.853 28.968 26.114 10 8 yes 2.333 80 120
1 59 PRO QB 46 no 100.0 32.1 4.065 12.644 8.579 6 0 yes 2.842 45 59
1 59 PRO QD 24 no 100.0 7.9 0.925 11.713 10.788 11 7 yes 1.382 40 80
1 59 PRO QG 76 no 100.0 13.4 11.449 85.213 73.765 3 2 yes 5.121 60 60
1 60 GLY QA 50 no 100.0 87.9 1.477 1.680 0.203 6 2 no 0.433 0 0
1 61 GLU QB 55 no 100.0 41.1 12.076 29.351 17.276 5 1 yes 4.290 20 29
1 61 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 17 no 100.0 20.4 50.115 245.795 195.680 12 3 yes 9.560 140 180
1 63 LEU QB 23 yes 100.0 26.1 1.438 5.507 4.069 11 5 yes 1.361 32 78
1 63 LEU QD 45 no 45.0 13.2 1.626 12.335 10.709 7 2 yes 2.705 59 60
1 64 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PHE QB 86 no 0.0 0.0 0.000 0.053 0.053 2 0 no 0.273 0 0
1 68 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 ARG QB 8 yes 100.0 47.0 26.716 56.844 30.128 16 4 yes 3.107 160 180
1 70 ARG QD 84 no 0.0 0.0 0.000 89.541 89.541 2 0 yes 7.018 40 40
1 70 ARG QG 83 no 100.0 0.0 0.000 0.041 0.041 2 0 no 0.387 0 0
1 71 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QB 21 yes 100.0 100.0 0.709 0.709 0.000 11 4 no 0.000 0 0
1 72 LEU QD 10 no 100.0 70.1 0.789 1.126 0.337 15 4 no 0.439 0 0
1 73 ASN QB 61 no 100.0 50.5 11.751 23.281 11.530 4 0 yes 3.534 20 22
1 74 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 74 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PRO QB 99 no 100.0 32.9 2.402 7.309 4.907 2 2 yes 1.416 20 20
1 75 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 75 PRO QG 70 yes 100.0 12.9 0.487 3.783 3.296 4 2 yes 0.594 0 18
1 76 MET QB 16 no 100.0 76.3 6.690 8.771 2.081 12 3 yes 1.752 18 29
1 76 MET QG 22 yes 95.0 9.1 3.761 41.462 37.701 11 5 yes 3.803 80 82
1 77 ASN QB 9 yes 100.0 31.5 6.587 20.931 14.343 16 5 yes 2.136 88 168
1 78 MET QB 34 yes 100.0 81.4 3.671 4.507 0.836 9 1 no 0.588 0 4
1 78 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QB 78 no 40.0 42.0 0.857 2.041 1.184 2 0 yes 1.157 11 32
1 80 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 54 yes 100.0 37.0 0.451 1.220 0.769 6 3 yes 0.882 0 20
1 81 LEU QD 2 no 100.0 95.0 39.355 41.427 2.071 26 13 yes 1.470 12 47
1 82 GLY QA 43 yes 100.0 50.3 2.961 5.889 2.928 7 0 yes 1.919 20 20
1 83 ASP QB 59 no 100.0 0.0 0.000 0.416 0.416 4 0 no 0.789 0 12
1 85 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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