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 |
|
|
637329 |
6d5z   |
19461 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6d5z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 14.5
_Stereo_assign_list.Deassign_count 47
_Stereo_assign_list.Deassign_percentage 34.1
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 51.680
_Stereo_assign_list.Total_e_high_states 198.481
_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 8 LYS QB 129 no 32.0 40.5 0.013 0.032 0.019 2 0 no 0.421 0 0
1 12 GLU QG 137 no 40.0 85.2 0.056 0.065 0.010 1 0 no 0.276 0 0
1 13 GLN QE 136 no 56.0 73.0 1.253 1.716 0.463 1 0 yes 1.400 6 8
1 14 MET QB 122 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 ASN QB 115 no 60.0 41.1 0.972 2.366 1.394 4 0 yes 1.874 10 10
1 16 SER QB 62 no 96.0 91.3 4.771 5.224 0.453 12 0 yes 1.934 3 3
1 17 ILE QG 44 yes 76.0 43.8 0.428 0.979 0.551 15 0 yes 1.437 5 6
1 18 ASN QB 111 yes 100.0 98.0 0.325 0.332 0.007 5 1 no 0.180 0 0
1 18 ASN QD 138 no 28.0 100.0 0.056 0.056 0.000 1 1 no 0.000 0 0
1 19 SER QB 117 no 80.0 49.6 0.862 1.739 0.877 4 2 no 0.396 0 0
1 20 VAL QG 14 no 68.0 65.2 0.861 1.321 0.460 23 2 yes 1.210 7 8
1 21 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 ASN QD 128 no 100.0 98.6 0.195 0.197 0.003 2 0 no 0.107 0 0
1 22 ASP QB 86 no 72.0 29.8 0.297 0.997 0.700 9 4 yes 2.044 7 15
1 23 LYS QB 60 no 92.0 95.0 4.139 4.355 0.216 13 6 yes 1.086 1 8
1 23 LYS QD 67 no 68.0 0.7 0.004 0.551 0.547 12 6 yes 1.498 4 14
1 23 LYS QE 114 no 64.0 58.6 0.379 0.647 0.268 5 4 yes 1.519 9 11
1 23 LYS QG 53 no 76.0 97.9 0.721 0.737 0.016 14 7 no 0.311 0 0
1 24 LEU QB 45 no 100.0 93.4 3.343 3.578 0.235 15 1 no 0.430 0 0
1 24 LEU QD 34 no 64.0 66.7 0.143 0.215 0.071 17 4 no 0.606 0 3
1 25 ASN QB 75 yes 88.0 88.1 0.804 0.913 0.109 10 0 no 0.779 0 3
1 25 ASN QD 127 yes 88.0 73.3 0.104 0.142 0.038 2 0 no 0.547 0 2
1 26 LYS QB 66 no 100.0 100.0 0.072 0.072 0.000 12 5 no 0.329 0 0
1 26 LYS QD 96 no 68.0 7.9 0.062 0.784 0.722 7 3 yes 1.818 6 8
1 26 LYS QE 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 LYS QG 72 yes 80.0 80.1 0.976 1.218 0.242 11 6 yes 1.442 2 5
1 27 GLY QA 121 yes 100.0 82.5 0.322 0.391 0.069 3 0 no 0.261 0 0
1 28 LYS QB 18 no 96.0 90.8 5.282 5.816 0.534 22 16 yes 1.713 5 11
1 28 LYS QD 69 yes 80.0 84.5 1.691 2.002 0.311 12 8 no 0.794 0 8
1 28 LYS QE 80 no 48.0 28.3 0.650 2.295 1.645 10 8 yes 1.507 5 12
1 28 LYS QG 61 no 92.0 89.9 0.113 0.126 0.013 13 10 no 0.282 0 0
1 29 GLY QA 32 yes 84.0 39.7 0.486 1.226 0.740 18 14 yes 1.318 10 11
1 30 LYS QB 31 no 96.0 55.2 1.293 2.341 1.048 18 12 yes 1.166 2 33
1 30 LYS QD 106 yes 100.0 99.6 0.552 0.554 0.002 6 4 no 0.074 0 0
1 30 LYS QE 74 no 60.0 76.9 2.387 3.106 0.719 11 9 no 0.496 0 0
1 30 LYS QG 5 no 100.0 88.0 3.927 4.461 0.535 31 22 yes 0.855 0 17
1 31 LEU QB 7 no 100.0 94.4 1.354 1.435 0.081 29 15 no 0.424 0 0
1 31 LEU QD 1 yes 96.0 78.9 0.444 0.562 0.119 42 18 yes 1.318 2 2
1 32 SER QB 52 no 56.0 48.3 1.148 2.377 1.228 14 1 yes 1.701 28 28
1 33 LEU QB 15 yes 92.0 95.5 2.672 2.798 0.126 23 7 no 0.960 0 2
1 33 LEU QD 3 no 100.0 99.9 3.048 3.052 0.004 34 8 no 0.150 0 0
1 34 SER QB 109 no 56.0 17.1 0.000 0.000 0.000 5 0 no 0.062 0 0
1 35 MET QB 110 yes 84.0 61.9 0.964 1.557 0.592 5 1 yes 1.253 3 4
1 36 ASN QB 85 no 28.0 0.5 0.001 0.189 0.188 9 4 no 0.000 0 0
1 37 GLY QA 116 no 100.0 84.1 0.041 0.048 0.008 4 2 no 0.237 0 0
1 38 ASN QB 103 no 100.0 100.0 0.058 0.058 0.000 6 2 no 0.375 0 0
1 38 ASN QD 118 no 88.0 39.1 0.038 0.096 0.058 4 4 no 0.375 0 0
1 39 GLN QB 100 no 80.0 71.7 4.460 6.218 1.759 6 1 yes 1.595 10 12
1 39 GLN QE 124 yes 96.0 65.2 0.683 1.047 0.364 3 2 yes 1.089 18 18
1 39 GLN QG 112 no 52.0 4.2 0.027 0.648 0.621 5 2 yes 1.065 2 9
1 40 LEU QB 40 no 80.0 33.3 0.250 0.750 0.501 16 8 yes 1.573 5 6
1 40 LEU QD 9 no 100.0 94.8 0.686 0.724 0.038 27 13 no 0.168 0 0
1 41 LYS QB 42 no 72.0 74.5 0.041 0.055 0.014 16 11 no 0.216 0 0
1 41 LYS QD 78 no 60.0 64.2 0.681 1.062 0.380 10 5 yes 1.542 3 11
1 41 LYS QE 88 no 60.0 46.2 0.039 0.085 0.046 9 8 no 0.746 0 1
1 41 LYS QG 30 no 100.0 97.8 4.475 4.577 0.102 18 12 no 0.650 0 1
1 44 SER QB 17 no 48.0 45.8 0.333 0.728 0.395 22 11 no 0.803 0 15
1 45 SER QB 92 no 68.0 4.8 0.069 1.440 1.370 8 5 yes 0.867 0 31
1 46 ASN QB 108 no 68.0 60.0 0.666 1.111 0.445 5 0 yes 1.510 6 8
1 46 ASN QD 134 yes 100.0 99.9 1.687 1.689 0.002 1 0 no 0.216 0 0
1 48 GLY QA 94 no 64.0 14.7 0.066 0.451 0.384 7 2 no 0.920 0 16
1 49 TYR QB 13 no 100.0 91.2 0.328 0.360 0.032 24 9 no 0.670 0 1
1 50 GLY QA 37 no 100.0 80.0 0.389 0.486 0.097 16 2 no 0.351 0 0
1 51 ILE QG 24 no 56.0 28.3 0.278 0.981 0.704 20 7 yes 1.284 7 11
1 52 SER QB 47 no 52.0 2.1 0.046 2.130 2.084 15 4 yes 1.782 4 13
1 53 TYR QB 58 no 52.0 46.9 1.502 3.199 1.697 13 1 yes 2.558 12 25
1 54 GLU QB 79 no 60.0 3.9 0.018 0.463 0.445 10 6 no 0.625 0 2
1 54 GLU QG 84 no 44.0 30.2 0.262 0.868 0.606 9 4 yes 1.040 1 23
1 55 ASP QB 68 no 36.0 1.4 0.033 2.408 2.375 12 7 yes 1.432 7 33
1 56 LYS QB 36 yes 100.0 92.8 0.906 0.976 0.070 17 10 no 0.400 0 0
1 56 LYS QD 104 no 68.0 40.6 0.816 2.011 1.195 6 3 yes 1.500 5 12
1 56 LYS QG 71 no 68.0 43.0 0.413 0.961 0.548 11 4 yes 0.642 0 19
1 57 ASN QB 28 no 100.0 100.0 0.310 0.310 0.000 18 3 no 0.032 0 0
1 57 ASN QD 120 no 100.0 92.6 1.269 1.371 0.102 3 0 no 0.367 0 0
1 58 TRP QB 38 no 100.0 95.4 3.093 3.242 0.149 16 4 no 0.877 0 6
1 59 GLY QA 23 no 100.0 98.0 4.353 4.442 0.089 20 5 no 0.764 0 1
1 60 ILE QG 19 no 100.0 99.1 1.549 1.563 0.013 21 0 no 0.211 0 0
1 61 PHE QB 33 no 68.0 80.4 1.454 1.810 0.356 17 4 yes 1.484 22 30
1 62 VAL QG 35 no 88.0 46.9 0.510 1.087 0.577 17 6 yes 1.026 1 5
1 63 ASN QB 107 no 96.0 97.4 0.014 0.014 0.000 5 0 no 0.433 0 0
1 64 GLY QA 119 no 52.0 14.8 0.078 0.530 0.452 3 0 no 0.947 0 12
1 65 GLU QB 59 no 48.0 4.0 0.009 0.224 0.215 13 6 no 0.556 0 2
1 65 GLU QG 73 yes 84.0 33.9 0.398 1.177 0.778 11 8 no 0.000 0 0
1 66 LYS QB 16 no 56.0 63.5 0.018 0.028 0.010 23 14 no 0.323 0 0
1 66 LYS QD 70 no 76.0 12.1 0.016 0.130 0.114 12 10 no 0.874 0 5
1 66 LYS QE 21 no 80.0 45.5 0.049 0.108 0.059 21 17 yes 1.114 2 2
1 66 LYS QG 11 no 24.0 97.1 0.126 0.129 0.004 25 19 no 0.165 0 0
1 67 VAL QG 26 no 52.0 44.6 1.060 2.378 1.318 19 6 yes 1.978 8 41
1 68 TYR QB 12 no 100.0 97.8 0.855 0.874 0.019 24 5 no 0.284 0 0
1 70 PHE QB 4 yes 100.0 92.7 1.645 1.775 0.130 31 8 no 0.652 0 2
1 71 ASN QB 76 no 68.0 52.8 0.031 0.058 0.027 10 2 no 0.316 0 0
1 72 GLU QB 41 no 76.0 61.7 0.411 0.666 0.255 16 9 yes 1.117 2 5
1 72 GLU QG 8 no 52.0 54.5 0.853 1.567 0.713 28 17 yes 2.114 6 20
1 73 LYS QB 20 no 100.0 62.3 4.580 7.349 2.769 21 15 yes 1.814 18 22
1 73 LYS QD 123 no 96.0 64.1 0.043 0.067 0.024 3 1 no 0.625 0 1
1 73 LYS QG 55 yes 96.0 15.7 0.174 1.112 0.938 14 8 yes 2.087 7 13
1 74 SER QB 25 no 100.0 61.1 0.548 0.897 0.349 20 8 no 0.920 0 11
1 76 VAL QG 2 no 100.0 96.3 25.823 26.825 1.002 41 23 no 0.803 0 12
1 77 GLY QA 89 no 100.0 78.7 1.329 1.690 0.360 8 0 no 0.491 0 0
1 78 ASN QB 83 no 52.0 53.6 0.596 1.112 0.516 9 4 no 0.652 0 2
1 78 ASN QD 126 no 72.0 97.5 0.186 0.190 0.005 2 0 no 0.135 0 0
1 79 ILE QG 6 no 52.0 18.1 0.593 3.278 2.685 30 10 yes 2.081 26 32
1 80 SER QB 64 no 88.0 98.9 0.321 0.324 0.003 12 2 no 0.125 0 0
1 81 ASN QB 93 no 100.0 100.0 0.113 0.113 0.000 7 2 no 0.000 0 0
1 81 ASN QD 131 no 100.0 100.0 0.071 0.071 0.000 2 2 no 0.000 0 0
1 82 ASP QB 57 no 100.0 98.8 2.428 2.457 0.029 13 1 no 0.219 0 0
1 83 ILE QG 10 no 56.0 42.3 0.099 0.234 0.135 26 3 no 0.564 0 6
1 84 ASN QB 77 no 48.0 59.1 0.164 0.278 0.114 10 3 no 0.589 0 1
1 84 ASN QD 102 yes 100.0 99.7 0.481 0.483 0.001 6 2 no 0.097 0 0
1 85 LYS QB 82 no 92.0 94.5 0.335 0.355 0.019 9 3 no 0.233 0 0
1 85 LYS QD 95 no 76.0 79.4 2.429 3.058 0.628 7 3 yes 1.605 6 9
1 85 LYS QG 91 no 100.0 97.9 7.380 7.541 0.161 8 2 no 0.564 0 4
1 86 LEU QB 29 no 100.0 97.8 0.091 0.093 0.002 18 4 no 0.279 0 0
1 86 LEU QD 48 no 68.0 64.2 0.085 0.132 0.047 15 7 no 0.203 0 0
1 87 ASN QB 90 no 92.0 73.8 0.001 0.001 0.000 8 2 no 0.092 0 0
1 87 ASN QD 125 no 16.0 38.7 0.042 0.107 0.066 2 0 no 0.798 0 3
1 88 ILE QG 56 no 72.0 69.7 0.020 0.028 0.009 13 1 no 0.839 0 6
1 89 LYS QB 65 yes 76.0 89.9 0.532 0.592 0.059 12 4 no 0.552 0 1
1 89 LYS QD 133 no 48.0 73.9 0.212 0.287 0.075 1 0 no 0.709 0 3
1 89 LYS QE 113 no 48.0 52.5 0.210 0.399 0.190 5 3 yes 1.217 1 4
1 89 LYS QG 98 no 48.0 46.7 0.184 0.395 0.210 7 4 no 0.754 0 2
1 90 GLY QA 39 no 100.0 97.0 2.032 2.096 0.064 16 7 no 0.374 0 0
1 91 PRO QB 27 no 100.0 94.7 1.052 1.111 0.059 19 9 no 0.374 0 0
1 91 PRO QD 99 no 84.0 91.5 0.174 0.190 0.016 7 6 no 0.158 0 0
1 91 PRO QG 105 no 100.0 97.5 0.743 0.762 0.019 6 4 no 0.158 0 0
1 92 TYR QB 63 no 100.0 96.8 0.311 0.322 0.010 12 1 no 0.086 0 0
1 93 ILE QG 46 no 72.0 71.5 1.178 1.648 0.470 15 4 yes 1.311 6 7
1 94 GLU QB 54 no 72.0 81.2 1.454 1.791 0.337 14 8 no 0.887 0 19
1 94 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 95 ILE QG 51 no 64.0 93.8 0.109 0.116 0.007 14 0 no 0.280 0 0
1 96 LYS QB 49 no 92.0 100.0 0.136 0.136 0.000 15 10 no 0.000 0 0
1 96 LYS QD 43 no 100.0 93.7 0.867 0.926 0.059 16 12 no 0.331 0 0
1 96 LYS QE 50 no 68.0 60.0 2.087 3.477 1.390 15 13 no 0.877 0 13
1 96 LYS QG 87 no 72.0 73.5 0.834 1.134 0.300 9 6 yes 1.423 18 18
1 97 GLN QB 81 no 100.0 93.3 1.787 1.916 0.129 9 3 no 0.764 0 1
1 97 GLN QE 130 no 60.0 24.1 0.003 0.012 0.009 2 2 no 0.192 0 0
1 97 GLN QG 101 no 56.0 0.7 0.001 0.140 0.139 6 2 no 0.768 0 2
1 98 ILE QG 22 no 100.0 25.0 0.402 1.607 1.205 20 5 yes 1.891 12 16
stop_
save_
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