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 |
|
|
540969 |
2lln   |
18081 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lln
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 28.8
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 31.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 73.280
_Stereo_assign_list.Total_e_high_states 268.048
_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 VAL QG 53 no 45.0 36.0 2.035 5.649 3.615 10 3 yes 2.256 27 41
1 3 ILE QG 84 no 95.0 95.3 1.551 1.627 0.076 6 1 yes 1.177 1 1
1 4 PRO QB 92 no 100.0 100.0 1.144 1.144 0.000 5 0 no 0.026 0 0
1 4 PRO QD 42 no 70.0 49.3 0.349 0.708 0.359 11 2 yes 0.831 0 28
1 4 PRO QG 106 no 80.0 40.2 0.031 0.077 0.046 3 0 no 0.882 0 2
1 6 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 LEU QD 50 yes 90.0 83.8 2.038 2.434 0.395 10 1 yes 1.103 3 8
1 9 GLU QG 76 no 50.0 5.0 0.021 0.421 0.400 7 3 no 0.829 0 8
1 10 ARG QB 59 no 65.0 36.6 0.454 1.241 0.787 9 3 no 0.005 0 0
1 11 VAL QG 1 no 95.0 92.9 14.367 15.460 1.094 42 8 yes 1.641 7 20
1 12 ASP QB 75 no 65.0 25.7 0.431 1.679 1.248 7 3 yes 1.147 8 19
1 16 VAL QG 8 no 100.0 98.5 1.948 1.978 0.030 26 5 no 0.259 0 0
1 17 ARG QB 25 yes 100.0 97.9 2.846 2.908 0.062 14 5 no 0.514 0 1
1 18 GLN QE 97 no 80.0 92.3 1.253 1.357 0.104 4 0 no 0.633 0 5
1 18 GLN QG 41 yes 95.0 98.5 0.492 0.499 0.007 11 0 no 0.378 0 0
1 19 GLU QB 63 no 20.0 40.4 0.016 0.040 0.024 8 1 no 0.392 0 0
1 19 GLU QG 46 no 60.0 69.6 0.174 0.250 0.076 11 3 no 0.776 0 1
1 20 GLY QA 27 no 90.0 72.6 0.350 0.483 0.132 14 9 no 0.776 0 2
1 21 PRO QB 72 no 25.0 57.2 0.237 0.414 0.177 7 2 no 0.320 0 0
1 21 PRO QD 30 no 100.0 99.9 0.541 0.542 0.000 13 3 no 0.044 0 0
1 21 PRO QG 45 yes 100.0 99.9 1.657 1.658 0.001 11 3 no 0.065 0 0
1 22 TRP QB 14 yes 100.0 97.3 1.578 1.621 0.043 20 9 no 0.446 0 0
1 24 ASP QB 26 yes 95.0 84.4 1.036 1.228 0.192 14 6 yes 1.292 2 4
1 25 PRO QD 88 no 100.0 100.0 0.032 0.032 0.000 6 2 no 0.000 0 0
1 27 GLN QB 48 no 55.0 86.9 0.390 0.449 0.059 11 6 yes 1.038 1 2
1 27 GLN QE 49 no 50.0 5.3 0.016 0.300 0.284 11 8 yes 1.328 1 4
1 27 GLN QG 36 no 100.0 97.6 1.445 1.480 0.035 12 2 no 0.109 0 0
1 29 VAL QG 39 no 50.0 35.1 1.225 3.491 2.267 12 3 yes 2.060 20 40
1 30 VAL QG 35 no 65.0 79.9 5.321 6.656 1.335 12 1 yes 1.913 11 15
1 31 GLN QB 44 no 65.0 96.0 1.296 1.350 0.053 11 3 no 0.559 0 1
1 31 GLN QE 38 no 70.0 69.5 0.811 1.166 0.356 12 3 yes 1.530 12 15
1 35 ASN QB 24 yes 100.0 97.4 2.283 2.345 0.062 14 5 yes 1.087 1 1
1 35 ASN QD 43 no 35.0 80.3 0.027 0.034 0.007 11 3 no 0.318 0 0
1 36 GLN QB 98 no 95.0 87.6 0.933 1.066 0.133 4 2 no 0.908 0 3
1 36 GLN QG 70 yes 85.0 56.9 0.170 0.299 0.129 7 1 no 0.857 0 4
1 39 VAL QG 4 yes 95.0 92.7 14.845 16.015 1.170 31 5 yes 1.378 10 22
1 40 TYR QB 33 no 100.0 100.0 0.736 0.736 0.000 12 0 no 0.000 0 0
1 41 VAL QG 9 no 55.0 28.1 1.818 6.463 4.645 25 4 yes 2.073 33 61
1 42 LEU QB 21 no 60.0 5.3 0.040 0.763 0.723 15 6 no 0.602 0 1
1 42 LEU QD 13 no 60.0 70.2 1.565 2.229 0.664 23 7 yes 1.960 11 24
1 44 PHE QB 47 no 70.0 10.1 0.026 0.256 0.230 11 6 no 0.352 0 0
1 48 TYR QB 104 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.090 0 0
1 50 PRO QB 95 yes 100.0 99.7 3.024 3.032 0.008 5 2 no 0.145 0 0
1 51 ASN QB 69 no 70.0 25.1 0.049 0.196 0.147 7 1 no 0.604 0 7
1 52 PRO QB 103 no 100.0 100.0 1.290 1.290 0.000 3 0 no 0.047 0 0
1 52 PRO QD 78 no 95.0 34.3 1.587 4.621 3.035 7 4 no 0.145 0 0
1 52 PRO QG 102 no 35.0 32.5 0.001 0.004 0.003 3 0 no 0.096 0 0
1 53 ILE QG 81 no 65.0 37.9 0.115 0.304 0.189 6 0 no 0.667 0 8
1 54 GLU QB 93 no 85.0 32.7 0.012 0.038 0.025 5 1 no 0.568 0 1
1 54 GLU QG 56 yes 100.0 82.4 3.814 4.628 0.814 10 4 no 0.066 0 0
1 56 PRO QB 60 no 100.0 99.8 1.053 1.055 0.002 8 0 no 0.181 0 0
1 56 PRO QD 20 yes 90.0 19.0 0.496 2.607 2.111 16 4 no 0.165 0 0
1 56 PRO QG 80 no 100.0 100.0 2.633 2.633 0.000 6 0 no 0.036 0 0
1 57 GLN QE 11 yes 100.0 92.4 3.682 3.987 0.305 23 5 no 0.818 0 2
1 57 GLN QG 23 yes 95.0 94.3 0.921 0.976 0.056 14 4 no 0.820 0 2
1 58 GLY QA 58 no 95.0 99.6 1.439 1.445 0.006 9 2 no 0.136 0 0
1 60 GLU QB 28 no 100.0 97.5 3.173 3.256 0.083 13 2 yes 1.093 1 1
1 61 ILE QG 67 no 100.0 100.0 0.122 0.122 0.000 7 0 no 0.000 0 0
1 62 VAL QG 6 no 50.0 24.8 2.910 11.756 8.846 27 4 yes 2.005 64 104
1 63 PHE QB 17 no 100.0 97.8 4.521 4.622 0.101 19 7 no 0.057 0 0
1 64 LYS QG 18 yes 90.0 47.4 0.916 1.931 1.015 17 2 no 0.192 0 0
1 65 ILE QG 16 no 100.0 77.3 5.863 7.587 1.724 19 6 no 0.106 0 0
1 67 SER QB 15 no 95.0 95.9 1.580 1.646 0.067 19 2 no 0.459 0 0
1 68 PRO QB 110 no 100.0 100.0 0.601 0.601 0.000 2 1 no 0.003 0 0
1 68 PRO QD 91 no 100.0 99.4 2.435 2.451 0.016 6 4 no 0.365 0 0
1 68 PRO QG 57 yes 95.0 99.4 0.595 0.598 0.003 10 5 no 0.230 0 0
1 69 ASP QB 66 no 100.0 92.3 0.826 0.896 0.069 8 4 no 0.967 0 2
1 70 VAL QG 12 yes 95.0 95.8 2.420 2.525 0.106 23 7 no 0.967 0 3
1 71 ILE QG 87 no 65.0 98.0 0.109 0.111 0.002 6 2 no 0.161 0 0
1 73 GLY QA 89 yes 95.0 98.2 0.856 0.871 0.015 6 3 no 0.197 0 0
1 74 PHE QB 65 yes 100.0 90.6 0.360 0.398 0.037 8 4 no 0.083 0 0
1 76 VAL QG 7 no 65.0 54.4 4.710 8.663 3.953 26 1 yes 1.415 21 42
1 78 GLY QA 109 no 80.0 77.9 0.049 0.063 0.014 2 0 no 0.373 0 0
1 80 ASN QB 96 no 35.0 86.0 0.170 0.198 0.028 5 3 no 0.000 0 0
1 80 ASN QD 94 no 100.0 100.0 0.570 0.570 0.000 5 2 no 0.001 0 0
1 81 ILE QG 37 no 80.0 87.7 2.901 3.309 0.408 12 3 no 0.842 0 8
1 82 ASN QB 71 no 70.0 54.1 0.274 0.507 0.233 7 2 no 0.883 0 6
1 82 ASN QD 86 no 40.0 24.2 0.086 0.357 0.271 6 2 yes 1.121 3 7
1 83 VAL QG 10 no 100.0 99.8 15.859 15.898 0.039 23 5 no 0.315 0 0
1 87 PRO QD 52 yes 100.0 100.0 2.644 2.645 0.001 10 2 no 0.092 0 0
1 87 PRO QG 101 yes 100.0 100.0 2.348 2.348 0.000 3 0 no 0.011 0 0
1 88 GLY QA 40 yes 100.0 99.9 1.007 1.009 0.001 12 5 no 0.042 0 0
1 89 GLU QB 83 no 50.0 89.3 1.042 1.167 0.125 6 1 yes 1.619 7 20
1 89 GLU QG 74 no 100.0 99.9 0.472 0.473 0.001 7 3 no 0.040 0 0
1 90 VAL QG 2 no 55.0 3.4 0.234 6.928 6.694 35 7 yes 1.762 50 99
1 91 SER QB 34 yes 75.0 54.0 1.960 3.628 1.668 12 1 yes 1.239 2 4
1 93 VAL QG 5 no 50.0 4.8 0.442 9.219 8.777 29 7 yes 2.947 50 90
1 94 ARG QG 51 yes 90.0 57.9 3.035 5.246 2.211 10 2 yes 1.407 2 4
1 95 TYR QB 32 no 100.0 62.8 1.749 2.784 1.035 13 4 yes 1.105 3 7
1 97 PHE QB 19 yes 95.0 87.9 2.663 3.031 0.368 17 3 no 0.515 0 1
1 98 LYS QB 68 no 45.0 43.7 0.381 0.872 0.491 7 1 no 0.944 0 10
1 99 ARG QB 90 no 75.0 64.8 0.060 0.092 0.033 6 4 no 0.363 0 0
1 99 ARG QD 55 yes 75.0 50.3 0.546 1.084 0.538 10 4 yes 2.253 3 3
1 100 PRO QD 73 yes 85.0 99.0 0.135 0.136 0.001 7 3 no 0.135 0 0
1 100 PRO QG 111 no 100.0 98.8 0.040 0.040 0.000 1 1 no 0.818 0 1
1 101 GLY QA 54 yes 100.0 88.9 1.388 1.560 0.173 10 4 yes 1.468 2 2
1 102 GLU QB 29 no 100.0 82.3 2.487 3.024 0.536 13 3 yes 1.855 2 3
1 102 GLU QG 85 no 50.0 51.2 0.447 0.873 0.426 6 2 yes 1.099 2 12
1 106 ILE QG 77 yes 90.0 65.9 0.756 1.147 0.391 7 4 yes 1.257 2 3
1 109 GLN QE 22 no 90.0 90.3 1.774 1.965 0.190 15 8 yes 1.367 2 6
1 109 GLN QG 64 no 25.0 74.8 0.202 0.271 0.068 8 4 no 0.620 0 1
1 110 TYR QB 100 no 85.0 86.4 0.211 0.245 0.033 3 0 no 0.793 0 1
1 113 LEU QD 99 no 50.0 64.0 0.199 0.311 0.112 3 0 no 0.994 0 3
1 117 ASN QD 82 no 40.0 36.8 0.270 0.734 0.464 6 1 yes 1.526 1 7
1 119 PHE QB 79 no 85.0 100.0 0.571 0.571 0.000 6 0 no 0.033 0 0
1 120 GLY QA 108 no 75.0 75.8 0.301 0.397 0.096 2 0 no 0.922 0 2
1 123 VAL QG 31 no 80.0 61.9 5.396 8.724 3.328 13 4 yes 2.498 9 14
1 124 VAL QG 3 yes 100.0 100.0 19.987 19.995 0.008 31 5 no 0.185 0 0
1 125 LYS QB 62 yes 100.0 99.9 2.057 2.059 0.002 8 1 no 0.107 0 0
1 125 LYS QD 61 yes 75.0 34.6 0.398 1.152 0.754 8 1 yes 1.439 8 10
1 125 LYS QG 107 no 100.0 100.0 0.017 0.017 0.000 2 0 no 0.353 0 0
stop_
save_
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