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 |
|
|
644665 |
6qk5   |
34355 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qk5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 36.8
_Stereo_assign_list.Deassign_count 77
_Stereo_assign_list.Deassign_percentage 88.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7045.397
_Stereo_assign_list.Total_e_high_states 8052.129
_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 6 LYS QB 63 no 75.0 9.8 2.167 22.080 19.914 4 0 yes 5.453 20 20
1 6 LYS QE 62 no 70.0 4.2 3.195 76.833 73.637 4 0 yes 12.591 29 38
1 6 LYS QG 51 no 50.0 1.0 2.809 285.263 282.454 6 0 yes 13.321 60 61
1 8 GLU QB 82 no 60.0 5.2 1.259 24.231 22.972 2 0 yes 4.970 40 40
1 8 GLU QG 61 no 50.0 1.2 0.715 57.853 57.138 4 0 yes 6.342 60 60
1 9 LYS QB 8 yes 95.0 12.1 23.360 193.043 169.683 25 4 yes 7.568 140 141
1 9 LYS QD 53 no 40.0 3.4 4.290 126.271 121.981 6 2 yes 8.319 80 80
1 9 LYS QE 67 no 50.0 0.6 0.898 159.609 158.711 4 1 yes 14.243 41 42
1 9 LYS QG 42 no 70.0 6.8 14.963 220.688 205.725 9 2 yes 12.562 121 121
1 10 CYS QB 41 yes 100.0 24.3 28.664 118.090 89.425 10 0 yes 10.287 40 40
1 12 SER QB 81 yes 90.0 28.4 11.766 41.494 29.728 2 0 yes 5.455 40 40
1 14 CYS QB 3 no 100.0 24.2 23.035 95.045 72.010 34 2 yes 5.613 66 140
1 15 ARG QB 23 yes 80.0 7.0 5.505 78.546 73.041 16 3 yes 5.423 123 127
1 15 ARG QD 68 no 30.0 2.1 0.248 11.777 11.529 4 2 yes 3.458 21 26
1 15 ARG QG 66 no 20.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 16 SER QB 28 no 55.0 8.3 13.306 160.299 146.992 14 7 yes 6.677 180 180
1 17 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QG 71 no 55.0 9.1 2.130 23.347 21.217 3 0 yes 6.577 20 20
1 18 PRO QB 49 yes 100.0 37.3 51.257 137.252 85.994 7 4 yes 4.382 100 100
1 18 PRO QD 44 yes 100.0 54.1 35.659 65.933 30.275 9 4 yes 3.855 60 60
1 18 PRO QG 34 yes 100.0 56.4 32.973 58.449 25.476 12 4 yes 3.742 60 60
1 19 CYS QB 26 no 75.0 8.1 10.190 126.217 116.027 14 0 yes 6.636 140 147
1 20 GLN QB 2 yes 100.0 46.6 42.545 91.346 48.801 36 14 yes 5.174 60 60
1 20 GLN QE 1 no 100.0 4.0 24.186 608.614 584.428 49 22 yes 7.012 509 526
1 20 GLN QG 5 yes 100.0 20.1 21.550 107.337 85.787 30 10 yes 6.679 120 120
1 21 CYS QB 20 no 65.0 14.0 13.389 95.563 82.174 17 0 yes 5.944 111 132
1 22 GLY QA 70 no 80.0 30.9 5.970 19.291 13.321 3 0 yes 5.634 20 20
1 23 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QB 52 no 70.0 11.9 4.319 36.148 31.829 6 1 yes 5.480 25 58
1 24 LYS QE 87 no 55.0 8.1 2.943 36.461 33.518 1 1 yes 7.603 20 20
1 24 LYS QG 78 yes 100.0 32.9 3.749 11.405 7.657 2 0 yes 3.742 20 20
1 25 CYS QB 77 no 65.0 10.3 2.448 23.809 21.361 2 0 yes 5.608 20 20
1 26 GLN QB 9 yes 95.0 30.1 64.142 213.044 148.901 25 10 yes 7.085 160 161
1 26 GLN QE 35 no 65.0 0.7 1.380 188.877 187.496 12 6 yes 8.583 122 127
1 26 GLN QG 54 no 100.0 28.0 8.629 30.866 22.238 5 0 yes 7.459 20 20
1 27 CYS QB 48 yes 95.0 28.7 27.487 95.775 68.289 7 1 yes 8.729 62 62
1 28 GLY QA 24 no 100.0 29.5 81.750 277.512 195.762 16 7 yes 6.968 200 218
1 29 GLU QB 65 no 60.0 4.4 0.648 14.881 14.234 4 1 yes 4.616 20 22
1 29 GLU QG 64 no 70.0 9.1 5.336 58.590 53.253 4 1 yes 5.870 60 60
1 30 GLY QA 55 yes 80.0 12.7 2.637 20.816 18.178 5 2 yes 4.925 21 23
1 31 CYS QB 60 no 85.0 13.4 5.726 42.601 36.875 4 0 yes 5.595 40 40
1 33 CYS QB 29 no 55.0 16.9 2.479 14.629 12.150 13 1 yes 3.376 43 63
1 36 CYS QB 32 yes 100.0 25.2 21.772 86.429 64.657 12 1 yes 6.274 40 40
1 37 LYS QB 38 no 75.0 13.3 16.735 126.139 109.404 11 1 yes 5.924 126 144
1 37 LYS QD 46 no 70.0 3.0 6.524 218.945 212.421 7 0 yes 8.080 140 140
1 37 LYS QE 47 no 60.0 4.8 7.248 149.676 142.428 7 1 yes 7.854 102 107
1 37 LYS QG 11 no 55.0 1.5 9.072 606.432 597.360 21 4 yes 11.430 340 340
1 39 CYS QB 18 no 75.0 1.9 4.749 245.498 240.750 18 4 yes 9.936 220 220
1 40 ASN QB 25 yes 100.0 30.7 44.693 145.683 100.990 15 2 yes 6.506 101 113
1 40 ASN QD 4 no 100.0 4.1 21.212 512.268 491.056 32 1 yes 9.281 401 413
1 41 CYS QB 12 yes 100.0 19.3 27.823 143.803 115.980 20 1 yes 5.331 140 140
1 43 SER QB 59 yes 85.0 71.1 0.143 0.201 0.058 4 0 no 0.403 0 0
1 44 ASP QB 50 no 40.0 11.9 4.145 34.745 30.600 6 0 yes 6.084 40 46
1 45 GLY QA 17 yes 100.0 96.7 4.225 4.369 0.144 18 2 no 0.378 0 0
1 46 CYS QB 21 no 95.0 20.6 5.372 26.124 20.753 17 2 yes 4.664 32 62
1 47 LYS QB 15 yes 100.0 49.4 26.913 54.464 27.551 18 1 yes 4.369 40 40
1 47 LYS QD 76 no 75.0 12.2 1.330 10.938 9.609 2 0 yes 4.633 20 20
1 47 LYS QE 86 no 60.0 4.5 0.888 19.624 18.736 1 0 yes 5.967 20 20
1 47 LYS QG 37 yes 80.0 44.4 9.572 21.547 11.975 11 1 yes 5.231 24 33
1 48 CYS QB 36 yes 100.0 4.5 1.605 35.745 34.140 11 1 yes 4.145 60 60
1 49 GLY QA 27 yes 100.0 99.5 2.419 2.432 0.013 14 3 no 0.192 0 0
1 50 LYS QB 31 yes 100.0 35.5 19.214 54.181 34.967 13 2 yes 3.839 60 61
1 50 LYS QD 85 no 95.0 38.7 3.196 8.253 5.056 1 0 yes 3.718 20 20
1 50 LYS QE 75 no 65.0 8.2 3.989 48.838 44.849 2 0 yes 5.787 40 40
1 50 LYS QG 10 yes 100.0 60.8 15.768 25.939 10.171 22 5 yes 3.568 20 20
1 51 GLU QB 58 yes 100.0 13.0 8.714 66.971 58.258 4 0 yes 5.588 60 60
1 51 GLU QG 57 no 100.0 17.1 15.433 90.058 74.626 4 0 yes 7.092 60 60
1 52 CYS QB 14 no 35.0 0.1 0.199 202.500 202.301 19 4 yes 8.169 203 207
1 54 GLY QA 19 yes 100.0 11.2 25.108 224.765 199.657 18 6 yes 6.214 200 201
1 55 PRO QB 30 no 65.0 2.0 0.366 18.655 18.289 13 2 yes 4.353 35 58
1 55 PRO QD 13 no 100.0 12.3 5.427 44.058 38.630 20 3 yes 4.705 60 60
1 55 PRO QG 43 yes 100.0 26.4 16.757 63.430 46.674 9 3 yes 5.551 40 40
1 56 ASP QB 74 no 65.0 1.2 0.313 26.915 26.602 2 0 yes 5.781 20 20
1 57 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 CYS QB 40 no 85.0 8.4 9.706 116.007 106.301 10 0 yes 10.731 40 40
1 59 LYS QB 56 yes 100.0 36.8 23.512 63.812 40.300 4 0 yes 4.769 60 60
1 59 LYS QD 69 no 60.0 8.5 1.813 21.457 19.644 3 0 yes 5.202 28 33
1 60 CYS QB 45 no 40.0 14.0 3.877 27.742 23.865 8 1 yes 6.732 26 27
1 61 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 SER QB 72 no 35.0 0.5 0.199 41.932 41.733 3 1 yes 6.584 40 40
1 63 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 CYS QB 6 no 65.0 1.7 0.766 45.756 44.990 27 7 yes 5.890 77 90
1 66 CYS QB 16 yes 100.0 5.1 8.808 171.076 162.267 18 2 yes 5.898 240 240
1 67 LYS QB 22 yes 100.0 29.2 15.302 52.318 37.016 17 4 yes 5.524 40 40
1 67 LYS QD 33 no 80.0 11.1 12.445 111.813 99.368 12 2 yes 7.215 66 70
1 67 LYS QE 39 yes 75.0 24.5 0.246 1.006 0.760 11 7 yes 1.876 4 9
1 67 LYS QG 7 yes 100.0 97.2 9.432 9.701 0.270 27 9 no 0.482 0 0
stop_
save_
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