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 |
|
|
425826 |
2gri   |
7019 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gri
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 27.0
_Stereo_assign_list.Deassign_count 56
_Stereo_assign_list.Deassign_percentage 50.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 297.900
_Stereo_assign_list.Total_e_high_states 558.916
_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 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ILE QG 31 no 95.0 28.6 2.040 7.124 5.084 11 0 yes 3.465 20 20
1 4 LYS QB 58 no 55.0 13.8 0.026 0.189 0.163 8 0 no 0.895 0 5
1 4 LYS QG 49 no 50.0 12.3 0.011 0.086 0.075 9 0 no 0.652 0 1
1 8 PHE QB 36 no 100.0 26.3 0.955 3.638 2.683 11 3 yes 2.151 16 22
1 9 GLY QA 56 yes 100.0 76.7 1.628 2.122 0.494 9 4 no 0.228 0 0
1 10 GLU QB 18 yes 100.0 38.9 3.383 8.698 5.315 14 2 yes 2.540 24 56
1 11 ASP QB 53 yes 100.0 9.7 1.024 10.578 9.555 9 2 yes 2.375 40 40
1 13 VAL QG 20 no 95.0 56.3 25.282 44.908 19.626 14 5 yes 4.023 92 104
1 14 TRP QB 35 yes 100.0 66.6 0.390 0.586 0.196 11 2 no 0.447 0 0
1 15 GLU QB 80 yes 100.0 100.0 0.853 0.853 0.000 6 1 no 0.004 0 0
1 16 VAL QG 52 no 100.0 29.5 7.559 25.620 18.061 9 2 yes 4.621 30 47
1 17 GLN QB 25 yes 100.0 52.9 5.843 11.044 5.201 13 6 yes 2.252 34 69
1 17 GLN QE 46 no 55.0 18.2 0.037 0.201 0.164 10 4 no 0.995 0 5
1 18 GLY QA 108 yes 100.0 38.0 0.807 2.123 1.316 2 1 no 0.462 0 0
1 19 TYR QB 64 yes 100.0 80.8 5.682 7.030 1.348 7 0 yes 1.651 12 12
1 20 LYS QB 91 no 100.0 100.0 0.011 0.011 0.000 5 1 no 0.127 0 0
1 20 LYS QD 22 no 95.0 3.0 0.066 2.215 2.149 13 2 yes 1.315 17 41
1 20 LYS QE 37 yes 90.0 79.6 1.787 2.244 0.457 11 4 yes 1.266 3 11
1 20 LYS QG 66 yes 95.0 88.9 1.300 1.463 0.163 7 1 no 0.000 0 0
1 21 ASN QD 27 no 75.0 2.5 0.758 30.449 29.690 12 3 yes 4.399 64 76
1 22 VAL QG 9 no 70.0 18.5 0.874 4.723 3.849 21 4 yes 3.121 25 47
1 23 ARG QB 61 no 80.0 5.3 0.034 0.633 0.599 8 4 no 0.349 0 0
1 23 ARG QD 30 no 50.0 23.2 0.441 1.902 1.461 12 6 no 0.660 0 9
1 23 ARG QG 17 no 50.0 8.5 0.094 1.104 1.010 15 5 yes 1.210 4 20
1 24 ILE QG 79 no 90.0 13.9 0.002 0.013 0.011 6 1 no 0.501 0 1
1 26 PHE QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ASP QB 51 no 75.0 60.6 0.119 0.197 0.078 9 1 no 0.584 0 2
1 30 GLU QB 95 yes 100.0 31.7 1.395 4.405 3.010 4 0 yes 3.569 11 14
1 30 GLU QG 75 no 45.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 31 ARG QD 74 yes 80.0 25.5 0.960 3.771 2.811 6 0 yes 2.427 18 30
1 32 VAL QG 6 yes 90.0 83.8 31.433 37.506 6.073 24 3 yes 2.967 37 82
1 33 ASP QB 42 no 70.0 46.0 5.928 12.901 6.973 10 3 yes 3.255 36 55
1 34 LYS QB 78 no 100.0 99.3 0.565 0.569 0.004 6 1 no 0.126 0 0
1 34 LYS QG 50 yes 100.0 85.9 5.950 6.927 0.977 9 1 yes 1.508 8 20
1 35 VAL QG 10 yes 100.0 49.8 3.192 6.404 3.212 20 1 yes 1.653 22 57
1 37 ASN QD 83 yes 95.0 26.1 2.777 10.621 7.844 6 2 yes 2.721 28 40
1 38 GLU QG 77 no 50.0 55.3 0.383 0.693 0.310 6 1 no 0.990 0 8
1 40 CYS QB 89 no 55.0 2.4 0.420 17.342 16.921 5 0 yes 4.219 45 49
1 41 SER QB 28 no 70.0 12.0 0.104 0.864 0.760 12 4 yes 1.206 2 4
1 42 VAL QG 3 no 70.0 31.4 8.645 27.523 18.878 33 13 yes 3.855 82 147
1 43 TYR QB 84 yes 95.0 63.7 2.041 3.203 1.162 6 3 yes 1.130 3 11
1 45 VAL QG 2 no 40.0 10.9 0.626 5.748 5.122 36 12 yes 2.054 39 98
1 46 GLU QB 34 yes 100.0 34.7 0.495 1.425 0.931 11 1 no 0.892 0 5
1 50 GLU QB 40 no 95.0 84.4 0.724 0.858 0.134 10 1 no 0.331 0 0
1 50 GLU QG 39 yes 95.0 77.0 0.123 0.160 0.037 10 1 no 0.366 0 0
1 51 VAL QG 1 no 100.0 89.9 25.896 28.820 2.924 47 17 yes 1.496 10 73
1 53 GLU QB 26 no 100.0 51.6 0.781 1.515 0.733 12 0 yes 1.005 1 20
1 54 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 56 CYS QB 41 yes 85.0 35.6 0.271 0.761 0.490 10 3 no 0.782 0 3
1 57 VAL QG 11 no 40.0 40.0 0.498 1.244 0.746 19 5 yes 1.045 2 11
1 58 VAL QG 7 no 70.0 21.1 0.818 3.881 3.063 24 7 yes 2.766 24 33
1 60 GLU QG 48 no 85.0 12.6 0.947 7.546 6.599 9 0 yes 3.027 30 36
1 62 VAL QG 16 no 65.0 20.3 0.493 2.433 1.939 15 2 yes 1.754 24 30
1 63 VAL QG 4 yes 100.0 90.4 24.145 26.699 2.554 28 12 yes 1.597 18 41
1 64 LYS QB 73 no 90.0 85.3 0.033 0.039 0.006 6 0 no 0.157 0 0
1 64 LYS QG 45 yes 95.0 2.0 0.286 14.430 14.144 10 4 yes 3.662 20 34
1 66 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 66 LEU QD 13 no 75.0 23.7 2.448 10.335 7.888 17 5 yes 3.673 23 44
1 67 GLN QB 55 no 85.0 57.1 0.101 0.178 0.076 9 4 no 0.554 0 3
1 67 GLN QE 67 yes 95.0 65.7 8.929 13.593 4.664 7 6 yes 2.123 8 12
1 67 GLN QG 23 no 80.0 43.7 4.698 10.755 6.057 13 4 yes 2.103 40 59
1 68 PRO QB 109 no 100.0 38.3 2.480 6.477 3.997 2 2 yes 1.498 16 17
1 68 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 69 VAL QG 19 no 100.0 71.7 24.032 33.519 9.486 14 5 yes 2.501 38 40
1 71 ASP QB 60 no 65.0 45.0 1.197 2.659 1.462 8 1 yes 1.456 23 43
1 72 LEU QB 92 no 60.0 24.6 0.182 0.740 0.558 5 2 yes 1.194 10 12
1 72 LEU QD 14 yes 95.0 46.2 2.191 4.738 2.547 17 8 yes 1.333 3 21
1 73 LEU QB 63 no 100.0 100.0 0.200 0.200 0.000 7 0 no 0.000 0 0
1 73 LEU QD 12 no 60.0 15.2 1.476 9.684 8.209 18 5 yes 2.938 38 78
1 75 ASN QD 44 yes 80.0 26.4 1.468 5.566 4.099 10 4 yes 0.969 0 13
1 76 MET QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLY QA 104 no 100.0 0.0 0.000 0.055 0.055 2 0 no 0.349 0 0
1 79 ASP QB 62 no 100.0 100.0 0.003 0.003 0.000 7 0 no 0.165 0 0
1 80 LEU QB 82 no 100.0 100.0 0.010 0.010 0.000 6 2 no 0.309 0 0
1 80 LEU QD 5 no 80.0 57.1 0.931 1.630 0.699 26 11 yes 1.808 5 11
1 81 ASP QB 65 no 100.0 99.5 1.816 1.826 0.010 7 1 no 0.309 0 0
1 82 GLU QG 21 no 100.0 18.3 0.937 5.131 4.194 13 2 no 0.060 0 0
1 83 TRP QB 88 no 100.0 100.0 0.132 0.132 0.000 5 0 no 0.000 0 0
1 85 VAL QG 15 no 70.0 15.2 0.982 6.458 5.476 16 2 yes 2.040 45 70
1 88 PHE QB 87 no 30.0 52.5 0.040 0.077 0.037 5 0 no 0.907 0 1
1 89 TYR QB 72 no 100.0 100.0 0.241 0.241 0.000 6 0 no 0.000 0 0
1 90 LEU QB 81 yes 100.0 80.4 4.628 5.755 1.127 6 2 yes 1.705 10 16
1 90 LEU QD 8 no 55.0 8.9 0.827 9.267 8.440 21 3 yes 2.834 45 74
1 91 PHE QB 94 no 100.0 100.0 3.006 3.006 0.000 4 0 no 0.000 0 0
1 92 ASP QB 57 yes 90.0 60.2 0.834 1.384 0.550 8 0 yes 1.155 1 16
1 95 GLY QA 93 no 65.0 100.0 0.012 0.012 0.000 4 0 no 0.000 0 0
1 96 GLU QB 38 yes 100.0 99.2 1.931 1.947 0.016 11 5 no 0.371 0 0
1 96 GLU QG 33 yes 100.0 83.0 1.224 1.475 0.251 11 1 yes 1.266 3 3
1 97 GLU QB 54 no 100.0 91.9 1.366 1.486 0.120 9 4 no 0.741 0 4
1 97 GLU QG 43 no 95.0 85.5 0.018 0.021 0.003 10 4 no 0.266 0 0
1 98 ASN QB 24 no 90.0 51.6 1.752 3.395 1.643 13 6 yes 1.688 11 20
1 98 ASN QD 29 no 60.0 50.3 0.050 0.099 0.049 12 6 no 0.708 0 3
1 99 PHE QB 103 no 55.0 0.8 0.000 0.035 0.035 2 0 no 0.244 0 0
1 100 SER QB 86 no 65.0 40.1 0.325 0.811 0.486 5 0 yes 1.482 3 23
1 101 SER QB 98 no 25.0 95.7 0.004 0.004 0.000 3 0 no 0.059 0 0
1 102 ARG QD 71 no 60.0 39.1 0.317 0.809 0.492 6 0 yes 1.234 8 8
1 102 ARG QG 47 no 70.0 53.1 0.757 1.426 0.669 9 0 yes 1.561 5 9
1 104 TYR QB 97 no 100.0 100.0 0.006 0.006 0.000 3 0 no 0.190 0 0
1 105 CYS QB 70 no 40.0 98.2 0.010 0.011 0.000 6 0 no 0.044 0 0
1 107 PHE QB 69 no 95.0 32.3 2.672 8.269 5.597 6 0 yes 2.445 24 45
1 108 TYR QB 100 no 100.0 55.0 0.003 0.005 0.002 3 1 no 0.247 0 0
1 109 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 109 PRO QD 59 no 5.0 100.0 0.001 0.001 0.000 8 1 no 0.000 0 0
1 109 PRO QG 102 no 100.0 100.0 0.125 0.125 0.000 2 0 no 0.000 0 0
1 110 PRO QB 76 no 100.0 98.9 1.489 1.505 0.016 6 1 no 0.200 0 0
1 110 PRO QD 90 no 70.0 100.0 0.093 0.093 0.000 5 1 no 0.015 0 0
1 110 PRO QG 68 yes 100.0 95.3 0.550 0.577 0.027 6 0 no 0.443 0 0
1 111 ASP QB 32 no 100.0 75.7 2.647 3.497 0.850 11 1 yes 0.971 0 29
1 112 GLU QB 85 no 70.0 50.8 0.942 1.853 0.911 5 0 yes 1.673 16 17
stop_
save_
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