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 |
|
|
483411 |
1xfn   |
6321 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xfn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 20.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.493
_Stereo_assign_list.Total_e_high_states 65.396
_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 14 LEU QB 91 no 35.0 17.2 0.028 0.162 0.135 4 1 no 0.799 0 3
1 16 PHE QB 58 no 65.0 82.3 0.243 0.295 0.052 7 1 yes 1.490 3 4
1 17 GLY QA 39 no 90.0 99.7 1.185 1.189 0.004 9 3 no 0.184 0 0
1 19 ILE QG 96 no 10.0 70.0 0.000 0.000 0.000 3 2 no 0.049 0 0
1 20 GLN QB 22 no 90.0 58.6 0.057 0.097 0.040 12 7 no 0.495 0 0
1 20 GLN QE 5 no 85.0 90.9 0.378 0.416 0.038 17 8 no 0.629 0 2
1 20 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 LEU QB 3 no 50.0 32.8 0.544 1.658 1.114 20 7 no 0.943 0 19
1 21 LEU QD 36 no 85.0 80.6 1.529 1.897 0.368 9 1 yes 1.506 3 6
1 22 ASP QB 16 no 100.0 79.4 1.681 2.119 0.437 13 8 no 0.195 0 0
1 24 ASP QB 33 no 60.0 68.1 0.452 0.664 0.211 10 5 no 0.538 0 2
1 25 GLY QA 15 no 65.0 100.0 0.204 0.204 0.000 13 6 no 0.025 0 0
1 26 ASN QB 29 no 90.0 47.8 0.953 1.995 1.042 11 6 yes 1.476 2 3
1 26 ASN QD 28 no 90.0 33.2 0.062 0.187 0.125 11 6 yes 1.685 1 2
1 27 ILE QG 42 no 85.0 93.1 2.077 2.232 0.155 9 4 yes 1.045 1 2
1 28 LEU QB 27 no 90.0 93.0 1.010 1.086 0.076 11 6 no 0.495 0 0
1 28 LEU QD 4 no 50.0 39.9 1.294 3.241 1.947 17 8 yes 2.171 11 15
1 29 GLN QB 25 no 100.0 72.6 0.001 0.002 0.000 11 5 no 0.092 0 0
1 29 GLN QE 17 no 100.0 98.6 0.341 0.346 0.005 13 10 no 0.184 0 0
1 29 GLN QG 53 no 90.0 32.1 0.001 0.005 0.003 8 5 no 0.184 0 0
1 30 TYR QB 19 no 75.0 57.9 0.738 1.275 0.537 12 1 yes 1.819 4 4
1 31 ASN QB 24 no 85.0 88.3 0.152 0.172 0.020 11 4 no 0.447 0 0
1 31 ASN QD 9 no 95.0 98.9 0.028 0.028 0.000 14 6 no 0.563 0 1
1 34 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 GLY QA 74 no 90.0 99.9 1.583 1.586 0.002 5 0 no 0.101 0 0
1 36 ASP QB 88 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.122 0 0
1 37 ILE QG 94 no 70.0 89.5 0.344 0.384 0.040 3 0 yes 0.806 0 11
1 39 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QB 68 no 60.0 52.6 0.328 0.624 0.296 6 0 yes 1.713 3 4
1 40 ARG QG 57 no 20.0 47.1 0.003 0.006 0.003 7 1 no 0.184 0 0
1 41 ASP QB 14 no 80.0 81.4 0.359 0.442 0.082 13 6 no 0.804 0 2
1 42 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 LYS QG 107 no 95.0 44.2 0.003 0.007 0.004 1 0 no 0.371 0 0
1 44 GLN QE 43 no 80.0 99.6 0.428 0.429 0.002 9 7 no 0.169 0 0
1 44 GLN QG 26 no 60.0 25.5 0.025 0.096 0.072 11 6 no 0.804 0 3
1 45 VAL QG 20 no 100.0 98.9 0.090 0.091 0.001 12 2 no 0.106 0 0
1 46 ILE QG 51 no 25.0 82.4 0.199 0.241 0.042 8 1 no 0.555 0 1
1 47 GLY QA 72 no 65.0 57.6 0.043 0.074 0.031 6 1 no 0.000 0 0
1 48 LYS QB 35 no 95.0 97.5 7.576 7.768 0.193 9 1 yes 1.374 1 2
1 48 LYS QD 106 no 65.0 71.9 0.035 0.048 0.014 1 0 no 0.357 0 0
1 48 LYS QG 86 no 75.0 54.6 0.030 0.055 0.025 4 0 no 0.457 0 0
1 49 ASN QB 21 no 95.0 100.0 0.385 0.385 0.000 12 4 no 0.000 0 0
1 49 ASN QD 11 no 85.0 28.1 0.009 0.031 0.022 14 10 no 0.538 0 2
1 50 PHE QB 8 yes 100.0 74.9 1.282 1.712 0.430 14 4 yes 2.034 2 6
1 51 PHE QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 LYS QB 50 no 80.0 78.4 0.119 0.152 0.033 8 1 no 0.506 0 1
1 54 VAL QG 56 no 65.0 1.5 0.018 1.179 1.161 7 1 yes 2.135 6 8
1 56 PRO QD 32 yes 100.0 99.9 1.097 1.098 0.001 10 0 no 0.058 0 0
1 57 CYS QB 90 no 50.0 38.2 0.127 0.333 0.206 4 1 no 0.000 0 0
1 59 ASP QB 71 no 40.0 1.4 0.003 0.178 0.176 6 1 no 0.796 0 6
1 60 SER QB 62 no 50.0 25.7 0.029 0.111 0.083 7 2 no 0.801 0 3
1 61 PRO QB 111 no 95.0 6.3 0.000 0.001 0.001 1 1 no 0.132 0 0
1 62 GLU QB 52 no 75.0 81.0 0.152 0.188 0.036 8 4 no 0.796 0 1
1 62 GLU QG 66 no 75.0 49.5 0.014 0.029 0.015 6 0 no 0.365 0 0
1 64 TYR QB 48 no 95.0 40.5 0.000 0.001 0.000 8 0 no 0.111 0 0
1 65 GLY QA 61 yes 100.0 100.0 0.271 0.271 0.000 7 2 no 0.000 0 0
1 66 LYS QB 60 no 50.0 99.3 0.132 0.133 0.001 7 2 no 0.132 0 0
1 66 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 PHE QB 12 no 80.0 100.0 0.170 0.170 0.000 13 0 no 0.000 0 0
1 68 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QD 47 no 100.0 99.7 5.613 5.631 0.018 8 0 no 0.287 0 0
1 68 LYS QG 76 no 10.0 97.6 0.001 0.001 0.000 5 1 no 0.025 0 0
1 69 GLU QB 98 no 50.0 93.4 0.035 0.037 0.002 2 1 no 0.183 0 0
1 69 GLU QG 59 no 60.0 64.6 0.012 0.019 0.007 7 2 no 0.248 0 0
1 70 GLY QA 23 no 65.0 100.0 0.105 0.105 0.000 11 1 no 0.025 0 0
1 71 VAL QG 2 no 100.0 99.7 1.655 1.660 0.005 21 3 no 0.300 0 0
1 73 SER QB 70 no 20.0 17.9 0.063 0.353 0.290 6 1 no 0.901 0 2
1 74 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ASN QD 69 no 100.0 75.0 0.923 1.231 0.308 6 1 yes 1.645 3 4
1 77 ASN QB 13 no 35.0 9.7 0.042 0.428 0.386 13 4 yes 1.194 5 7
1 77 ASN QD 77 no 55.0 100.0 0.008 0.008 0.000 5 4 no 0.000 0 0
1 79 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 PHE QB 64 no 35.0 75.6 0.080 0.105 0.026 6 0 no 0.622 0 6
1 81 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QG 63 no 50.0 44.0 0.035 0.080 0.045 6 0 no 0.752 0 4
1 82 TYR QB 18 yes 75.0 81.8 0.258 0.316 0.057 12 1 no 0.588 0 1
1 84 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASP QB 89 no 65.0 8.9 0.080 0.907 0.827 4 1 yes 1.619 7 9
1 86 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLN QB 41 no 75.0 46.4 0.007 0.016 0.008 9 4 no 0.410 0 0
1 87 GLN QE 40 no 85.0 87.2 1.275 1.462 0.187 9 4 yes 1.485 2 3
1 88 MET QB 104 no 95.0 94.9 1.895 1.998 0.102 1 0 yes 1.418 1 1
1 90 PRO QD 49 no 60.0 91.2 0.070 0.077 0.007 8 1 no 0.113 0 0
1 92 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 93 VAL QG 1 no 80.0 53.9 0.364 0.675 0.311 22 3 yes 1.184 1 8
1 95 VAL QG 6 no 50.0 56.0 0.127 0.226 0.100 16 4 no 0.512 0 1
1 96 HIS QB 46 no 95.0 100.0 0.683 0.683 0.000 8 0 no 0.022 0 0
1 97 MET QB 55 no 75.0 53.6 0.607 1.134 0.527 7 0 yes 1.734 4 4
1 98 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 99 LYS QB 37 no 50.0 99.4 0.086 0.087 0.001 9 2 no 0.092 0 0
1 99 LYS QG 45 no 90.0 91.8 1.300 1.416 0.116 8 0 yes 1.112 1 3
1 101 LEU QB 44 no 55.0 20.8 0.041 0.199 0.158 8 0 no 0.923 0 5
1 101 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 SER QB 75 yes 85.0 67.9 0.474 0.698 0.224 5 1 no 0.879 0 1
1 103 GLY QA 54 no 70.0 69.1 0.162 0.235 0.073 7 0 yes 1.312 2 4
1 104 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 SER QB 10 no 85.0 56.2 1.882 3.349 1.466 14 10 yes 3.502 7 8
1 106 TYR QB 7 no 100.0 100.0 1.056 1.056 0.000 15 0 no 0.000 0 0
1 107 TRP QB 34 no 100.0 99.8 2.619 2.625 0.006 9 0 no 0.158 0 0
1 108 VAL QG 38 no 85.0 96.7 0.379 0.392 0.013 9 3 no 0.507 0 1
1 109 PHE QB 31 no 5.0 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 110 VAL QG 30 no 40.0 13.0 0.086 0.666 0.580 10 0 yes 1.694 6 9
1 111 LYS QB 95 no 5.0 62.7 0.005 0.009 0.003 3 1 no 0.184 0 0
1 111 LYS QD 73 no 70.0 11.3 0.006 0.056 0.049 5 0 no 0.627 0 3
1 111 LYS QG 101 no 100.0 96.3 0.018 0.019 0.001 1 0 no 0.607 0 1
1 112 ARG QB 79 no 55.0 7.4 0.001 0.019 0.018 4 0 no 0.287 0 0
1 112 ARG QD 109 no 85.0 4.6 0.014 0.295 0.282 1 1 no 0.000 0 0
1 112 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 113 VAL QG 78 no 80.0 61.0 0.020 0.033 0.013 4 0 no 0.508 0 1
stop_
save_
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