PFRMAT TS TARGET T0409 AUTHOR 4008-1775-0004 METHOD The SAM-T06 hand predictions use methods similar to SAM_T04 in CASP6 and METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method (implemented as the SAM_T06 server): METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. The hand method also uses the METHOD experimental new SAM-T06 alignment method, which we hope is both METHOD more sensitive and lass prone to contamination by unrelated sequences. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. METHOD METHOD We currently use 10 local-structure alphabets: METHOD DSSP METHOD STRIDE METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) METHOD ALPHA an discretization of the alpha torsion angle: METHOD CA(i-i), CA(i), CA(i+1), CA(i+2) METHOD BYS a discretization of Ramachandran plots, due to Bystroff METHOD CB_burial_14_7 a 7-state discretization of the number of C_beta METHOD atoms in a 14 Angstrom radius sphere around the C_beta. METHOD near-backbone-11 an 11-state discretization of the number of METHOD residues (represented by near-backbone points) in a METHOD 9.65 Angstrom radius sphere around the sidechain proxy METHOD spot for the residue. METHOD DSSP_EHL2 CASP's collapse of the DSSP alphabet METHOD DSSP_EHL2 is not predicted directly by a METHOD neural net, but is computed as a weighted METHOD average of the other backbone alphabet predictions. METHOD O_NOTOR2 an alphabet for predicting characteristics of hydrogen METHOD bonds from the carbonyl oxygen METHOD N_NOTOR2 an alphabet for predicting characteristics of hydrogen METHOD bonds from the amide nitrogen METHOD We hope to add more networks for other alphabets over the summer. METHOD METHOD We make 2-track HMMs with each alphabet (1.0 amino acid + 0.3 METHOD local structure) and use them to score a template library of about METHOD 8000 (t06), 10000 (t04), or 15000 (t2k) templates. METHOD The template libraries are expanded weekly, but old template HMMs METHOD are not rebuilt. METHOD METHOD We also used a single-track HMM to score not just the template METHOD library, but a non-redundant copy of the entire PDB. METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence. METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we still have not taken the time METHOD to optimize them), and the best templates ranked. METHOD METHOD Alignments of the target to the top templates were made using METHOD several different alignment methods (mainly using the SAM hmmscore METHOD program, but a few alignments were made with Bob Edgar's MUSCLE METHOD profile-profile aligner). METHOD METHOD Generate fragments (short 9-residue alignments for each position) METHOD using SAM's "fragfinder" program and the 3-track HMM which tested METHOD best for alignment. METHOD METHOD Residue-residue contact predictions are made using mutual METHOD information, pairwise contact potentials, joint entropy, and other METHOD signals combined by a neural net. The contact prediction method METHOD is expected to evolve over the summer, as new features are METHOD selected and new networks trained. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into a METHOD consistent 3D model. No single alignment or parent template was METHOD used as a frozen core, though in many cases one had much more METHOD influence than the others. The alignment scores were not passed METHOD to undertaker, but were used only to pick the set of alignments METHOD and fragments that undertaker would see. Helix and strand METHOD constraints generated from the secondary-structure predictions are METHOD passed to undertaker to use in the cost function, as are the METHOD residue-residue contact prediction. METHOD METHOD One important change in this server over previous methods is that METHOD sheet constraints are extracted from the top few alignments and METHOD passed to undertaker. METHOD METHOD After the automatic prediction is done, we examine it by hand and try METHOD to fix any flaws that we see. This generally involves rerunning METHOD undertaker with new cost functions, increasing the weights for METHOD features we want to see and decreasing the weights where we think the METHOD optimization has gone overboard. Sometimes we will add new templates METHOD or remove ones that we think are misleading the optimization process. METHOD METHOD New this year, we are also occasionally using ProteinShop to METHOD manipulate proteins by hand, to produce starting points for undertaker METHOD optimization. We expect this to be most useful in new-fold all-alpha METHOD proteins, where undertaker often gets trapped in poor local minima by METHOD extending helices too far. METHOD METHOD Another new trick is to optimize models with gromacs to knock them out METHOD of a local minimum. The gromacs optimization does terrible things to METHOD the model (messing up sidechains and peptide planes), but is good at METHOD removing clashes. The resulting models are only a small distance from METHOD the pre-optimization models, but score much worse with the undertaker METHOD cost functions, so undertaker can move them more freely than models it METHOD has optimized itself. METHOD METHOD METHOD The models for T0409 come primarily from our own methods---even the METHOD meta-server model is based mainly on SAM-T08-server_TS1 METHOD METHOD The core barrel domain did not vary much, and I never got really convincing METHOD models for the N-terminal helices. METHOD METHOD Model METHOD 1 T0409.try3-opt3.pdb optimized from our own models METHOD 2 T0409.MQAC1-opt3.pdb metaserver model, based mainly on SAM-T08-server_TS1 METHOD 3 T0409.try1-opt3.gromacs0.pdb initial, automatic model, tweaked with gromacs ot reduce clashes METHOD 4 T0409.undertaker-align.pdb model 1 # T0409-1q46A-t06-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5 METHOD 5 T0409.undertaker-align.pdb model 2 # T0409-2a19A-t06-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5 METHOD REMARK 6 REMARK 6 T0409 model 4 Fri Jun 6 05:29:56 2008 MODEL 4 PARENT N/A ATOM 2 N ILE 27 20.287 22.513 10.907 1.00 0.00 ATOM 3 CA ILE 27 19.957 22.950 12.257 1.00 0.00 ATOM 4 CB ILE 27 21.217 23.366 13.040 1.00 0.00 ATOM 5 CG1 ILE 27 20.896 23.513 14.528 1.00 0.00 ATOM 6 CG2 ILE 27 21.749 24.695 12.526 1.00 0.00 ATOM 7 CD1 ILE 27 22.121 23.624 15.408 1.00 0.00 ATOM 8 O ILE 27 19.014 24.937 11.348 1.00 0.00 ATOM 9 C ILE 27 19.029 24.131 12.275 1.00 0.00 ATOM 10 N GLY 28 18.220 24.236 13.332 1.00 0.00 ATOM 11 CA GLY 28 17.306 25.371 13.421 1.00 0.00 ATOM 12 O GLY 28 19.270 26.480 14.268 1.00 0.00 ATOM 13 C GLY 28 18.124 26.598 13.823 1.00 0.00 ATOM 14 N ASN 29 17.535 27.772 13.643 1.00 0.00 ATOM 15 CA ASN 29 18.186 29.020 13.997 1.00 0.00 ATOM 16 CB ASN 29 17.714 30.150 13.080 1.00 0.00 ATOM 17 CG ASN 29 18.189 29.978 11.650 1.00 0.00 ATOM 18 ND2 ASN 29 17.433 30.529 10.708 1.00 0.00 ATOM 19 OD1 ASN 29 19.220 29.356 11.400 1.00 0.00 ATOM 20 O ASN 29 16.852 28.757 15.988 1.00 0.00 ATOM 21 C ASN 29 17.808 29.327 15.451 1.00 0.00 ATOM 22 N SER 30 18.547 30.213 16.101 1.00 0.00 ATOM 23 CA SER 30 18.194 30.570 17.466 1.00 0.00 ATOM 24 CB SER 30 19.307 31.401 18.108 1.00 0.00 ATOM 25 OG SER 30 18.940 31.824 19.411 1.00 0.00 ATOM 26 O SER 30 16.684 32.149 16.493 1.00 0.00 ATOM 27 C SER 30 16.903 31.386 17.417 1.00 0.00 ATOM 28 N ASP 31 16.045 31.216 18.410 1.00 0.00 ATOM 29 CA ASP 31 14.761 31.921 18.470 1.00 0.00 ATOM 30 CB ASP 31 14.924 33.393 18.113 1.00 0.00 ATOM 31 CG ASP 31 15.667 34.162 19.187 1.00 0.00 ATOM 32 OD1 ASP 31 15.268 34.042 20.367 1.00 0.00 ATOM 33 OD2 ASP 31 16.639 34.879 18.863 1.00 0.00 ATOM 34 O ASP 31 12.551 31.754 17.554 1.00 0.00 ATOM 35 C ASP 31 13.690 31.282 17.594 1.00 0.00 ATOM 36 N ASP 32 14.058 30.199 16.907 1.00 0.00 ATOM 37 CA ASP 32 13.123 29.460 16.067 1.00 0.00 ATOM 38 CB ASP 32 13.863 28.469 15.168 1.00 0.00 ATOM 39 CG ASP 32 14.345 29.088 13.864 1.00 0.00 ATOM 40 OD1 ASP 32 14.255 30.322 13.699 1.00 0.00 ATOM 41 OD2 ASP 32 14.825 28.326 12.995 1.00 0.00 ATOM 42 O ASP 32 12.565 28.251 18.070 1.00 0.00 ATOM 43 C ASP 32 12.184 28.678 16.978 1.00 0.00 ATOM 44 N ILE 33 10.949 28.499 16.530 1.00 0.00 ATOM 45 CA ILE 33 9.974 27.743 17.302 1.00 0.00 ATOM 46 CB ILE 33 8.598 28.437 17.310 1.00 0.00 ATOM 47 CG1 ILE 33 8.744 29.885 17.769 1.00 0.00 ATOM 48 CG2 ILE 33 7.655 27.703 18.251 1.00 0.00 ATOM 49 CD1 ILE 33 9.191 30.016 19.189 1.00 0.00 ATOM 50 O ILE 33 9.365 26.316 15.482 1.00 0.00 ATOM 51 C ILE 33 9.852 26.396 16.603 1.00 0.00 ATOM 52 N LEU 34 10.303 25.338 17.260 1.00 0.00 ATOM 53 CA LEU 34 10.260 24.015 16.665 1.00 0.00 ATOM 54 CB LEU 34 11.639 23.354 16.727 1.00 0.00 ATOM 55 CG LEU 34 12.785 24.112 16.055 1.00 0.00 ATOM 56 CD1 LEU 34 14.108 23.394 16.276 1.00 0.00 ATOM 57 CD2 LEU 34 12.551 24.223 14.556 1.00 0.00 ATOM 58 O LEU 34 8.962 23.299 18.546 1.00 0.00 ATOM 59 C LEU 34 9.282 23.100 17.373 1.00 0.00 ATOM 60 N ALA 35 8.806 22.100 16.640 1.00 0.00 ATOM 61 CA ALA 35 7.878 21.114 17.171 1.00 0.00 ATOM 62 CB ALA 35 6.930 20.639 16.081 1.00 0.00 ATOM 63 O ALA 35 9.673 19.544 16.980 1.00 0.00 ATOM 64 C ALA 35 8.752 19.969 17.678 1.00 0.00 ATOM 65 N ALA 36 8.493 19.475 18.882 1.00 0.00 ATOM 66 CA ALA 36 9.311 18.387 19.411 1.00 0.00 ATOM 67 CB ALA 36 10.267 18.911 20.470 1.00 0.00 ATOM 68 O ALA 36 7.341 17.460 20.408 1.00 0.00 ATOM 69 C ALA 36 8.503 17.276 20.059 1.00 0.00 ATOM 70 N VAL 37 9.135 16.121 20.219 1.00 0.00 ATOM 71 CA VAL 37 8.500 14.988 20.870 1.00 0.00 ATOM 72 CB VAL 37 8.418 13.770 19.933 1.00 0.00 ATOM 73 CG1 VAL 37 7.791 12.585 20.651 1.00 0.00 ATOM 74 CG2 VAL 37 7.573 14.093 18.710 1.00 0.00 ATOM 75 O VAL 37 10.575 14.522 21.952 1.00 0.00 ATOM 76 C VAL 37 9.358 14.662 22.081 1.00 0.00 ATOM 77 N VAL 38 8.737 14.540 23.250 1.00 0.00 ATOM 78 CA VAL 38 9.485 14.258 24.476 1.00 0.00 ATOM 79 CB VAL 38 8.689 14.706 25.716 1.00 0.00 ATOM 80 CG1 VAL 38 9.501 14.472 26.967 1.00 0.00 ATOM 81 CG2 VAL 38 8.332 16.176 25.595 1.00 0.00 ATOM 82 O VAL 38 8.982 11.947 24.844 1.00 0.00 ATOM 83 C VAL 38 9.847 12.783 24.614 1.00 0.00 ATOM 84 N LEU 39 11.134 12.474 24.475 1.00 0.00 ATOM 85 CA LEU 39 11.614 11.098 24.563 1.00 0.00 ATOM 86 CB LEU 39 13.028 10.986 23.991 1.00 0.00 ATOM 87 CG LEU 39 13.634 9.583 23.947 1.00 0.00 ATOM 88 CD1 LEU 39 12.786 8.658 23.087 1.00 0.00 ATOM 89 CD2 LEU 39 15.037 9.619 23.364 1.00 0.00 ATOM 90 O LEU 39 11.285 9.433 26.262 1.00 0.00 ATOM 91 C LEU 39 11.668 10.573 26.000 1.00 0.00 ATOM 92 N SER 40 12.157 11.392 26.927 1.00 0.00 ATOM 93 CA SER 40 12.243 10.979 28.322 1.00 0.00 ATOM 94 CB SER 40 13.377 9.970 28.513 1.00 0.00 ATOM 95 OG SER 40 14.640 10.574 28.287 1.00 0.00 ATOM 96 O SER 40 12.844 13.249 28.747 1.00 0.00 ATOM 97 C SER 40 12.511 12.170 29.228 1.00 0.00 ATOM 98 N ALA 41 12.357 11.975 30.535 1.00 0.00 ATOM 99 CA ALA 41 12.580 13.054 31.496 1.00 0.00 ATOM 100 CB ALA 41 11.306 13.344 32.273 1.00 0.00 ATOM 101 O ALA 41 13.410 11.964 33.452 1.00 0.00 ATOM 102 C ALA 41 13.668 12.696 32.501 1.00 0.00 ATOM 103 N THR 42 14.874 13.217 32.302 1.00 0.00 ATOM 104 CA THR 42 15.976 12.935 33.213 1.00 0.00 ATOM 105 CB THR 42 17.340 13.086 32.513 1.00 0.00 ATOM 106 CG2 THR 42 17.424 12.165 31.306 1.00 0.00 ATOM 107 OG1 THR 42 17.508 14.440 32.075 1.00 0.00 ATOM 108 O THR 42 15.034 14.686 34.542 1.00 0.00 ATOM 109 C THR 42 15.952 13.891 34.395 1.00 0.00 ATOM 110 N PRO 43 16.972 13.815 35.237 1.00 0.00 ATOM 111 CA PRO 43 17.048 14.670 36.413 1.00 0.00 ATOM 112 CB PRO 43 18.084 13.984 37.304 1.00 0.00 ATOM 113 CG PRO 43 18.974 13.259 36.352 1.00 0.00 ATOM 114 CD PRO 43 18.094 12.803 35.222 1.00 0.00 ATOM 115 O PRO 43 17.194 17.049 36.773 1.00 0.00 ATOM 116 C PRO 43 17.486 16.097 36.047 1.00 0.00 ATOM 117 N GLY 44 18.191 16.240 34.925 1.00 0.00 ATOM 118 CA GLY 44 18.646 17.551 34.464 1.00 0.00 ATOM 119 O GLY 44 17.407 19.493 33.766 1.00 0.00 ATOM 120 C GLY 44 17.519 18.269 33.720 1.00 0.00 ATOM 121 N ALA 45 16.700 17.496 33.014 1.00 0.00 ATOM 122 CA ALA 45 15.619 18.083 32.252 1.00 0.00 ATOM 123 CB ALA 45 16.132 19.242 31.411 1.00 0.00 ATOM 124 O ALA 45 14.975 15.885 31.596 1.00 0.00 ATOM 125 C ALA 45 14.982 17.079 31.315 1.00 0.00 ATOM 126 N VAL 46 14.449 17.554 30.195 1.00 0.00 ATOM 127 CA VAL 46 13.796 16.662 29.245 1.00 0.00 ATOM 128 CB VAL 46 12.413 17.197 28.828 1.00 0.00 ATOM 129 CG1 VAL 46 11.782 16.283 27.789 1.00 0.00 ATOM 130 CG2 VAL 46 11.486 17.271 30.030 1.00 0.00 ATOM 131 O VAL 46 15.200 17.415 27.466 1.00 0.00 ATOM 132 C VAL 46 14.592 16.477 27.971 1.00 0.00 ATOM 133 N GLU 47 14.604 15.254 27.463 1.00 0.00 ATOM 134 CA GLU 47 15.302 14.965 26.223 1.00 0.00 ATOM 135 CB GLU 47 16.084 13.655 26.341 1.00 0.00 ATOM 136 CG GLU 47 17.236 13.708 27.330 1.00 0.00 ATOM 137 CD GLU 47 17.955 12.380 27.458 1.00 0.00 ATOM 138 OE1 GLU 47 17.535 11.409 26.792 1.00 0.00 ATOM 139 OE2 GLU 47 18.939 12.307 28.224 1.00 0.00 ATOM 140 O GLU 47 13.205 14.165 25.372 1.00 0.00 ATOM 141 C GLU 47 14.205 14.861 25.173 1.00 0.00 ATOM 142 N ALA 48 14.382 15.560 24.061 1.00 0.00 ATOM 143 CA ALA 48 13.369 15.560 23.021 1.00 0.00 ATOM 144 CB ALA 48 12.568 16.852 23.062 1.00 0.00 ATOM 145 O ALA 48 15.227 15.570 21.543 1.00 0.00 ATOM 146 C ALA 48 14.014 15.437 21.666 1.00 0.00 ATOM 147 N PHE 49 13.197 15.191 20.649 1.00 0.00 ATOM 148 CA PHE 49 13.706 15.108 19.291 1.00 0.00 ATOM 149 CB PHE 49 13.473 13.710 18.717 1.00 0.00 ATOM 150 CG PHE 49 14.223 12.626 19.437 1.00 0.00 ATOM 151 CD1 PHE 49 13.635 11.935 20.484 1.00 0.00 ATOM 152 CD2 PHE 49 15.516 12.296 19.070 1.00 0.00 ATOM 153 CE1 PHE 49 14.324 10.939 21.147 1.00 0.00 ATOM 154 CE2 PHE 49 16.205 11.300 19.733 1.00 0.00 ATOM 155 CZ PHE 49 15.616 10.621 20.768 1.00 0.00 ATOM 156 O PHE 49 11.783 16.416 18.631 1.00 0.00 ATOM 157 C PHE 49 12.974 16.138 18.422 1.00 0.00 ATOM 158 N ARG 50 13.693 16.729 17.468 1.00 0.00 ATOM 159 CA ARG 50 13.090 17.732 16.606 1.00 0.00 ATOM 160 CB ARG 50 14.152 18.705 16.092 1.00 0.00 ATOM 161 CG ARG 50 14.870 19.476 17.187 1.00 0.00 ATOM 162 CD ARG 50 15.941 20.389 16.609 1.00 0.00 ATOM 163 NE ARG 50 17.047 19.634 16.027 1.00 0.00 ATOM 164 CZ ARG 50 18.046 20.181 15.341 1.00 0.00 ATOM 165 NH1 ARG 50 19.009 19.417 14.847 1.00 0.00 ATOM 166 NH2 ARG 50 18.077 21.494 15.151 1.00 0.00 ATOM 167 O ARG 50 13.074 16.735 14.417 1.00 0.00 ATOM 168 C ARG 50 12.416 17.081 15.404 1.00 0.00 ATOM 169 N LYS 51 11.093 16.935 15.495 1.00 0.00 ATOM 170 CA LYS 51 10.297 16.323 14.444 1.00 0.00 ATOM 171 CB LYS 51 8.804 16.479 14.743 1.00 0.00 ATOM 172 CG LYS 51 7.893 15.862 13.693 1.00 0.00 ATOM 173 CD LYS 51 6.431 15.990 14.089 1.00 0.00 ATOM 174 CE LYS 51 5.522 15.343 13.056 1.00 0.00 ATOM 175 NZ LYS 51 4.084 15.484 13.416 1.00 0.00 ATOM 176 O LYS 51 10.338 16.203 12.055 1.00 0.00 ATOM 177 C LYS 51 10.512 16.904 13.059 1.00 0.00 ATOM 178 N ASN 52 10.890 18.174 12.993 1.00 0.00 ATOM 179 CA ASN 52 11.095 18.825 11.704 1.00 0.00 ATOM 180 CB ASN 52 10.721 20.307 11.788 1.00 0.00 ATOM 181 CG ASN 52 10.701 20.980 10.430 1.00 0.00 ATOM 182 ND2 ASN 52 10.875 22.296 10.422 1.00 0.00 ATOM 183 OD1 ASN 52 10.531 20.323 9.403 1.00 0.00 ATOM 184 O ASN 52 12.760 19.149 10.046 1.00 0.00 ATOM 185 C ASN 52 12.518 18.775 11.191 1.00 0.00 ATOM 186 N GLY 53 14.506 14.288 13.442 1.00 0.00 ATOM 187 CA GLY 53 14.656 13.753 14.783 1.00 0.00 ATOM 188 O GLY 53 16.398 12.989 16.215 1.00 0.00 ATOM 189 C GLY 53 16.000 13.879 15.468 1.00 0.00 ATOM 190 N GLU 54 16.709 14.974 15.224 1.00 0.00 ATOM 191 CA GLU 54 17.977 15.157 15.903 1.00 0.00 ATOM 192 CB GLU 54 18.763 16.305 15.267 1.00 0.00 ATOM 193 CG GLU 54 19.245 16.021 13.854 1.00 0.00 ATOM 194 CD GLU 54 20.064 17.158 13.277 1.00 0.00 ATOM 195 OE1 GLU 54 20.226 18.185 13.971 1.00 0.00 ATOM 196 OE2 GLU 54 20.544 17.024 12.132 1.00 0.00 ATOM 197 O GLU 54 16.555 15.955 17.678 1.00 0.00 ATOM 198 C GLU 54 17.646 15.478 17.364 1.00 0.00 ATOM 199 N THR 55 18.592 15.189 18.246 1.00 0.00 ATOM 200 CA THR 55 18.440 15.371 19.691 1.00 0.00 ATOM 201 CB THR 55 19.562 14.660 20.470 1.00 0.00 ATOM 202 CG2 THR 55 19.381 14.859 21.967 1.00 0.00 ATOM 203 OG1 THR 55 19.531 13.256 20.182 1.00 0.00 ATOM 204 O THR 55 19.248 17.633 19.706 1.00 0.00 ATOM 205 C THR 55 18.468 16.809 20.193 1.00 0.00 ATOM 206 N ILE 56 17.626 17.094 21.181 1.00 0.00 ATOM 207 CA ILE 56 17.581 18.418 21.771 1.00 0.00 ATOM 208 CB ILE 56 16.478 19.283 21.133 1.00 0.00 ATOM 209 CG1 ILE 56 15.111 18.619 21.310 1.00 0.00 ATOM 210 CG2 ILE 56 16.738 19.468 19.647 1.00 0.00 ATOM 211 CD1 ILE 56 13.951 19.485 20.872 1.00 0.00 ATOM 212 O ILE 56 16.724 17.305 23.712 1.00 0.00 ATOM 213 C ILE 56 17.300 18.302 23.263 1.00 0.00 ATOM 214 N ARG 57 17.709 19.289 24.051 1.00 0.00 ATOM 215 CA ARG 57 17.428 19.223 25.476 1.00 0.00 ATOM 216 CB ARG 57 18.725 19.063 26.272 1.00 0.00 ATOM 217 CG ARG 57 19.466 17.764 25.996 1.00 0.00 ATOM 218 CD ARG 57 20.771 17.696 26.772 1.00 0.00 ATOM 219 NE ARG 57 21.485 16.445 26.534 1.00 0.00 ATOM 220 CZ ARG 57 22.668 16.147 27.065 1.00 0.00 ATOM 221 NH1 ARG 57 23.241 14.984 26.793 1.00 0.00 ATOM 222 NH2 ARG 57 23.271 17.013 27.868 1.00 0.00 ATOM 223 O ARG 57 16.828 21.552 25.438 1.00 0.00 ATOM 224 C ARG 57 16.726 20.472 26.018 1.00 0.00 ATOM 225 N ILE 58 15.989 20.303 27.113 1.00 0.00 ATOM 226 CA ILE 58 15.292 21.405 27.771 1.00 0.00 ATOM 227 CB ILE 58 13.753 21.306 27.656 1.00 0.00 ATOM 228 CG1 ILE 58 13.300 21.346 26.201 1.00 0.00 ATOM 229 CG2 ILE 58 13.115 22.485 28.382 1.00 0.00 ATOM 230 CD1 ILE 58 11.811 21.100 26.037 1.00 0.00 ATOM 231 O ILE 58 15.040 20.386 29.898 1.00 0.00 ATOM 232 C ILE 58 15.620 21.251 29.242 1.00 0.00 ATOM 233 N THR 59 16.530 22.058 29.789 1.00 0.00 ATOM 234 CA THR 59 16.814 21.837 31.196 1.00 0.00 ATOM 235 CB THR 59 18.041 22.642 31.658 1.00 0.00 ATOM 236 CG2 THR 59 19.265 22.269 30.836 1.00 0.00 ATOM 237 OG1 THR 59 17.784 24.044 31.498 1.00 0.00 ATOM 238 O THR 59 14.779 23.022 31.604 1.00 0.00 ATOM 239 C THR 59 15.635 22.256 32.043 1.00 0.00 ATOM 240 N GLY 60 15.585 21.703 33.247 1.00 0.00 ATOM 241 CA GLY 60 14.508 21.932 34.191 1.00 0.00 ATOM 242 O GLY 60 12.758 23.567 34.217 1.00 0.00 ATOM 243 C GLY 60 13.964 23.353 34.312 1.00 0.00 ATOM 244 N ASP 61 14.843 24.323 34.521 1.00 0.00 ATOM 245 CA ASP 61 14.412 25.703 34.689 1.00 0.00 ATOM 246 CB ASP 61 15.606 26.600 35.025 1.00 0.00 ATOM 247 CG ASP 61 16.109 26.392 36.440 1.00 0.00 ATOM 248 OD1 ASP 61 15.416 25.709 37.224 1.00 0.00 ATOM 249 OD2 ASP 61 17.198 26.911 36.766 1.00 0.00 ATOM 250 O ASP 61 13.191 27.391 33.504 1.00 0.00 ATOM 251 C ASP 61 13.756 26.295 33.452 1.00 0.00 ATOM 252 N GLY 62 13.830 25.579 32.337 1.00 0.00 ATOM 253 CA GLY 62 13.224 26.056 31.100 1.00 0.00 ATOM 254 O GLY 62 11.263 25.607 29.762 1.00 0.00 ATOM 255 C GLY 62 11.925 25.304 30.768 1.00 0.00 ATOM 256 N LEU 63 11.560 24.331 31.608 1.00 0.00 ATOM 257 CA LEU 63 10.334 23.569 31.393 1.00 0.00 ATOM 258 CB LEU 63 10.382 22.219 32.111 1.00 0.00 ATOM 259 CG LEU 63 10.958 21.054 31.310 1.00 0.00 ATOM 260 CD1 LEU 63 10.794 19.774 32.107 1.00 0.00 ATOM 261 CD2 LEU 63 10.242 20.935 29.969 1.00 0.00 ATOM 262 O LEU 63 8.023 24.157 31.343 1.00 0.00 ATOM 263 C LEU 63 9.118 24.333 31.870 1.00 0.00 ATOM 267 N SER 71 9.309 25.171 32.883 1.00 0.00 ATOM 268 CA SER 71 8.223 25.982 33.428 1.00 0.00 ATOM 269 CB SER 71 7.134 25.099 34.033 1.00 0.00 ATOM 270 OG SER 71 7.545 24.600 35.289 1.00 0.00 ATOM 271 O SER 71 9.948 26.712 34.894 1.00 0.00 ATOM 272 C SER 71 8.793 26.872 34.511 1.00 0.00 ATOM 273 N ASN 72 7.991 27.813 34.999 1.00 0.00 ATOM 274 CA ASN 72 8.444 28.702 36.068 1.00 0.00 ATOM 275 CB ASN 72 7.487 29.886 36.221 1.00 0.00 ATOM 276 CG ASN 72 7.608 30.882 35.085 1.00 0.00 ATOM 277 ND2 ASN 72 6.570 31.688 34.894 1.00 0.00 ATOM 278 OD1 ASN 72 8.622 30.926 34.389 1.00 0.00 ATOM 279 O ASN 72 9.527 27.936 38.053 1.00 0.00 ATOM 280 C ASN 72 8.498 27.948 37.385 1.00 0.00 ATOM 281 N ASP 73 7.397 27.306 37.751 1.00 0.00 ATOM 282 CA ASP 73 7.356 26.546 38.992 1.00 0.00 ATOM 283 CB ASP 73 6.027 25.797 39.117 1.00 0.00 ATOM 284 CG ASP 73 5.849 25.151 40.477 1.00 0.00 ATOM 285 OD1 ASP 73 6.751 25.300 41.327 1.00 0.00 ATOM 286 OD2 ASP 73 4.807 24.498 40.691 1.00 0.00 ATOM 287 O ASP 73 9.108 25.228 38.013 1.00 0.00 ATOM 288 C ASP 73 8.490 25.526 39.031 1.00 0.00 ATOM 289 N PRO 74 8.834 21.957 39.521 1.00 0.00 ATOM 290 CA PRO 74 8.110 20.690 39.516 1.00 0.00 ATOM 291 CB PRO 74 8.490 20.053 38.178 1.00 0.00 ATOM 292 CG PRO 74 8.772 21.211 37.280 1.00 0.00 ATOM 293 CD PRO 74 9.445 22.247 38.136 1.00 0.00 ATOM 294 O PRO 74 7.513 19.343 41.408 1.00 0.00 ATOM 295 C PRO 74 8.404 19.682 40.623 1.00 0.00 ATOM 296 N LYS 75 9.643 19.204 40.691 1.00 0.00 ATOM 297 CA LYS 75 10.003 18.194 41.686 1.00 0.00 ATOM 298 CB LYS 75 9.958 18.790 43.094 1.00 0.00 ATOM 299 CG LYS 75 10.924 19.943 43.311 1.00 0.00 ATOM 300 CD LYS 75 10.827 20.486 44.728 1.00 0.00 ATOM 301 CE LYS 75 11.741 21.686 44.922 1.00 0.00 ATOM 302 NZ LYS 75 11.570 22.300 46.268 1.00 0.00 ATOM 303 O LYS 75 8.536 16.478 42.532 1.00 0.00 ATOM 304 C LYS 75 8.973 17.067 41.544 1.00 0.00 ATOM 305 N ILE 76 8.595 16.793 40.298 1.00 0.00 ATOM 306 CA ILE 76 7.601 15.780 39.938 1.00 0.00 ATOM 307 CB ILE 76 6.354 15.870 40.837 1.00 0.00 ATOM 308 CG1 ILE 76 6.720 15.563 42.290 1.00 0.00 ATOM 309 CG2 ILE 76 5.299 14.871 40.385 1.00 0.00 ATOM 310 CD1 ILE 76 5.610 15.858 43.274 1.00 0.00 ATOM 311 O ILE 76 6.095 16.346 38.123 1.00 0.00 ATOM 312 C ILE 76 7.254 16.092 38.478 1.00 0.00 ATOM 313 N GLY 77 8.290 16.069 37.643 1.00 0.00 ATOM 314 CA GLY 77 8.191 16.396 36.223 1.00 0.00 ATOM 315 O GLY 77 6.381 16.312 34.661 1.00 0.00 ATOM 316 C GLY 77 7.147 15.669 35.381 1.00 0.00 ATOM 317 N GLU 78 7.121 14.340 35.452 1.00 0.00 ATOM 318 CA GLU 78 6.171 13.553 34.665 1.00 0.00 ATOM 319 CB GLU 78 6.173 12.094 35.123 1.00 0.00 ATOM 320 CG GLU 78 7.506 11.386 34.937 1.00 0.00 ATOM 321 CD GLU 78 8.478 11.668 36.066 1.00 0.00 ATOM 322 OE1 GLU 78 8.088 12.365 37.027 1.00 0.00 ATOM 323 OE2 GLU 78 9.631 11.193 35.990 1.00 0.00 ATOM 324 O GLU 78 3.842 13.586 34.096 1.00 0.00 ATOM 325 C GLU 78 4.741 14.064 34.787 1.00 0.00 ATOM 326 N LYS 79 4.543 15.044 35.666 1.00 0.00 ATOM 327 CA LYS 79 3.235 15.651 35.901 1.00 0.00 ATOM 328 CB LYS 79 3.202 16.262 37.312 1.00 0.00 ATOM 329 CG LYS 79 1.959 17.090 37.640 1.00 0.00 ATOM 330 CD LYS 79 2.022 18.492 37.028 1.00 0.00 ATOM 331 CE LYS 79 0.760 19.294 37.341 1.00 0.00 ATOM 332 NZ LYS 79 0.801 20.667 36.754 1.00 0.00 ATOM 333 O LYS 79 1.780 16.798 34.362 1.00 0.00 ATOM 334 C LYS 79 2.905 16.724 34.858 1.00 0.00 ATOM 335 N ARG 80 3.896 17.553 34.536 1.00 0.00 ATOM 336 CA ARG 80 3.725 18.641 33.574 1.00 0.00 ATOM 337 CB ARG 80 4.732 19.761 33.846 1.00 0.00 ATOM 338 CG ARG 80 4.498 21.020 33.028 1.00 0.00 ATOM 339 CD ARG 80 3.202 21.704 33.427 1.00 0.00 ATOM 340 NE ARG 80 3.259 22.233 34.789 1.00 0.00 ATOM 341 CZ ARG 80 3.828 23.386 35.119 1.00 0.00 ATOM 342 NH1 ARG 80 3.832 23.787 36.383 1.00 0.00 ATOM 343 NH2 ARG 80 4.393 24.138 34.184 1.00 0.00 ATOM 344 O ARG 80 3.129 18.500 31.239 1.00 0.00 ATOM 345 C ARG 80 3.931 18.184 32.124 1.00 0.00 ATOM 346 N ILE 81 5.009 17.444 31.889 1.00 0.00 ATOM 347 CA ILE 81 5.328 16.948 30.554 1.00 0.00 ATOM 348 CB ILE 81 6.820 17.197 30.218 1.00 0.00 ATOM 349 CG1 ILE 81 7.060 18.688 29.981 1.00 0.00 ATOM 350 CG2 ILE 81 7.222 16.409 28.987 1.00 0.00 ATOM 351 CD1 ILE 81 6.825 19.555 31.198 1.00 0.00 ATOM 352 O ILE 81 5.490 14.666 31.266 1.00 0.00 ATOM 353 C ILE 81 5.039 15.457 30.439 1.00 0.00 ATOM 354 N ARG 82 4.284 15.069 29.416 1.00 0.00 ATOM 355 CA ARG 82 3.969 13.658 29.230 1.00 0.00 ATOM 356 CB ARG 82 2.491 13.472 28.871 1.00 0.00 ATOM 357 CG ARG 82 2.058 12.005 28.902 1.00 0.00 ATOM 358 CD ARG 82 0.733 11.746 28.179 1.00 0.00 ATOM 359 NE ARG 82 -0.415 12.406 28.802 1.00 0.00 ATOM 360 CZ ARG 82 -1.680 12.207 28.435 1.00 0.00 ATOM 361 NH1 ARG 82 -2.666 12.852 29.051 1.00 0.00 ATOM 362 NH2 ARG 82 -1.963 11.359 27.451 1.00 0.00 ATOM 363 O ARG 82 4.797 13.497 26.980 1.00 0.00 ATOM 364 C ARG 82 4.839 13.052 28.129 1.00 0.00 ATOM 365 N PRO 83 5.624 12.038 28.485 1.00 0.00 ATOM 366 CA PRO 83 6.497 11.377 27.520 1.00 0.00 ATOM 367 CB PRO 83 7.118 10.226 28.312 1.00 0.00 ATOM 368 CG PRO 83 7.026 10.659 29.737 1.00 0.00 ATOM 369 CD PRO 83 5.732 11.416 29.860 1.00 0.00 ATOM 370 O PRO 83 4.543 10.496 26.448 1.00 0.00 ATOM 371 C PRO 83 5.708 10.866 26.321 1.00 0.00 ATOM 372 N GLY 84 6.343 10.853 25.154 1.00 0.00 ATOM 373 CA GLY 84 5.676 10.375 23.959 1.00 0.00 ATOM 374 O GLY 84 4.395 11.194 22.122 1.00 0.00 ATOM 375 C GLY 84 4.823 11.410 23.255 1.00 0.00 ATOM 376 N ALA 85 4.571 12.533 23.921 1.00 0.00 ATOM 377 CA ALA 85 3.767 13.605 23.343 1.00 0.00 ATOM 378 CB ALA 85 2.924 14.273 24.418 1.00 0.00 ATOM 379 O ALA 85 5.719 14.981 23.054 1.00 0.00 ATOM 380 C ALA 85 4.581 14.714 22.679 1.00 0.00 ATOM 381 N LEU 86 3.974 15.355 21.689 1.00 0.00 ATOM 382 CA LEU 86 4.612 16.450 20.982 1.00 0.00 ATOM 383 CB LEU 86 3.949 16.667 19.621 1.00 0.00 ATOM 384 CG LEU 86 4.012 15.494 18.641 1.00 0.00 ATOM 385 CD1 LEU 86 3.260 15.821 17.361 1.00 0.00 ATOM 386 CD2 LEU 86 5.453 15.174 18.277 1.00 0.00 ATOM 387 O LEU 86 3.676 17.706 22.773 1.00 0.00 ATOM 388 C LEU 86 4.460 17.688 21.836 1.00 0.00 ATOM 389 N ILE 87 5.208 18.729 21.509 1.00 0.00 ATOM 390 CA ILE 87 5.141 19.960 22.265 1.00 0.00 ATOM 391 CB ILE 87 5.813 19.815 23.642 1.00 0.00 ATOM 392 CG1 ILE 87 5.456 21.002 24.539 1.00 0.00 ATOM 393 CG2 ILE 87 7.326 19.763 23.494 1.00 0.00 ATOM 394 CD1 ILE 87 5.779 20.782 26.001 1.00 0.00 ATOM 395 O ILE 87 6.520 20.703 20.448 1.00 0.00 ATOM 396 C ILE 87 5.863 21.020 21.446 1.00 0.00 ATOM 397 N ARG 88 5.741 22.275 21.864 1.00 0.00 ATOM 398 CA ARG 88 6.380 23.373 21.154 1.00 0.00 ATOM 399 CB ARG 88 5.363 24.472 20.842 1.00 0.00 ATOM 400 CG ARG 88 4.286 24.061 19.851 1.00 0.00 ATOM 401 CD ARG 88 3.344 25.214 19.548 1.00 0.00 ATOM 402 NE ARG 88 2.318 24.841 18.578 1.00 0.00 ATOM 403 CZ ARG 88 1.385 25.670 18.122 1.00 0.00 ATOM 404 NH1 ARG 88 0.491 25.243 17.240 1.00 0.00 ATOM 405 NH2 ARG 88 1.348 26.925 18.547 1.00 0.00 ATOM 406 O ARG 88 7.313 24.094 23.235 1.00 0.00 ATOM 407 C ARG 88 7.488 23.947 22.023 1.00 0.00 ATOM 408 N VAL 89 8.619 24.274 21.405 1.00 0.00 ATOM 409 CA VAL 89 9.754 24.816 22.134 1.00 0.00 ATOM 410 CB VAL 89 10.738 23.708 22.552 1.00 0.00 ATOM 411 CG1 VAL 89 10.067 22.734 23.511 1.00 0.00 ATOM 412 CG2 VAL 89 11.214 22.931 21.335 1.00 0.00 ATOM 413 O VAL 89 10.488 25.795 20.067 1.00 0.00 ATOM 414 C VAL 89 10.537 25.822 21.297 1.00 0.00 ATOM 415 N LYS 90 11.258 26.715 21.965 1.00 0.00 ATOM 416 CA LYS 90 12.045 27.709 21.258 1.00 0.00 ATOM 417 CB LYS 90 11.806 29.100 21.846 1.00 0.00 ATOM 418 CG LYS 90 10.383 29.605 21.685 1.00 0.00 ATOM 419 CD LYS 90 10.219 30.997 22.277 1.00 0.00 ATOM 420 CE LYS 90 8.785 31.485 22.153 1.00 0.00 ATOM 421 NZ LYS 90 8.607 32.839 22.745 1.00 0.00 ATOM 422 O LYS 90 13.939 26.856 22.462 1.00 0.00 ATOM 423 C LYS 90 13.519 27.334 21.402 1.00 0.00 ATOM 424 N LYS 91 25.037 24.149 19.201 1.00 0.00 ATOM 425 CA LYS 91 26.463 23.897 19.068 1.00 0.00 ATOM 426 CB LYS 91 27.025 23.304 20.363 1.00 0.00 ATOM 427 CG LYS 91 28.528 23.078 20.341 1.00 0.00 ATOM 428 CD LYS 91 29.041 22.644 21.704 1.00 0.00 ATOM 429 CE LYS 91 30.530 22.341 21.663 1.00 0.00 ATOM 430 NZ LYS 91 31.056 21.961 23.002 1.00 0.00 ATOM 431 O LYS 91 26.397 21.711 18.088 1.00 0.00 ATOM 432 C LYS 91 26.617 22.908 17.915 1.00 0.00 ATOM 433 N THR 92 26.984 23.410 16.740 1.00 0.00 ATOM 434 CA THR 92 27.131 22.558 15.564 1.00 0.00 ATOM 435 CB THR 92 27.326 23.392 14.284 1.00 0.00 ATOM 436 CG2 THR 92 26.136 24.313 14.061 1.00 0.00 ATOM 437 OG1 THR 92 28.511 24.188 14.405 1.00 0.00 ATOM 438 O THR 92 28.345 20.629 14.824 1.00 0.00 ATOM 439 C THR 92 28.312 21.593 15.596 1.00 0.00 ATOM 440 N GLU 93 29.282 21.829 16.474 1.00 0.00 ATOM 441 CA GLU 93 30.420 20.924 16.551 1.00 0.00 ATOM 442 CB GLU 93 31.586 21.558 17.315 1.00 0.00 ATOM 443 CG GLU 93 32.160 22.821 16.664 1.00 0.00 ATOM 444 CD GLU 93 32.423 22.664 15.162 1.00 0.00 ATOM 445 OE1 GLU 93 33.104 21.689 14.757 1.00 0.00 ATOM 446 OE2 GLU 93 31.953 23.527 14.384 1.00 0.00 ATOM 447 O GLU 93 30.343 18.540 16.757 1.00 0.00 ATOM 448 C GLU 93 30.009 19.625 17.231 1.00 0.00 ATOM 449 N LYS 94 29.274 19.737 18.333 1.00 0.00 ATOM 450 CA LYS 94 28.825 18.564 19.081 1.00 0.00 ATOM 451 CB LYS 94 28.917 18.838 20.575 1.00 0.00 ATOM 452 CG LYS 94 30.301 19.175 21.024 1.00 0.00 ATOM 453 CD LYS 94 30.352 19.381 22.513 1.00 0.00 ATOM 454 CE LYS 94 31.767 19.681 22.958 1.00 0.00 ATOM 455 NZ LYS 94 31.800 19.901 24.430 1.00 0.00 ATOM 456 O LYS 94 26.998 17.014 19.098 1.00 0.00 ATOM 457 C LYS 94 27.406 18.117 18.739 1.00 0.00 ATOM 458 N GLY 95 26.659 18.978 18.058 1.00 0.00 ATOM 459 CA GLY 95 25.300 18.641 17.682 1.00 0.00 ATOM 460 O GLY 95 23.162 18.364 18.716 1.00 0.00 ATOM 461 C GLY 95 24.287 18.867 18.788 1.00 0.00 ATOM 462 N SER 96 24.677 19.636 19.801 1.00 0.00 ATOM 463 CA SER 96 23.809 19.927 20.936 1.00 0.00 ATOM 464 CB SER 96 24.642 20.282 22.170 1.00 0.00 ATOM 465 OG SER 96 23.811 20.654 23.256 1.00 0.00 ATOM 466 O SER 96 23.241 22.084 20.050 1.00 0.00 ATOM 467 C SER 96 22.867 21.098 20.681 1.00 0.00 ATOM 468 N TRP 97 21.638 20.980 21.174 1.00 0.00 ATOM 469 CA TRP 97 20.650 22.032 21.009 1.00 0.00 ATOM 470 CB TRP 97 19.631 21.646 19.936 1.00 0.00 ATOM 471 CG TRP 97 18.660 22.740 19.610 1.00 0.00 ATOM 472 CD1 TRP 97 17.440 22.952 20.183 1.00 0.00 ATOM 473 CD2 TRP 97 18.830 23.775 18.632 1.00 0.00 ATOM 474 CE2 TRP 97 17.671 24.577 18.669 1.00 0.00 ATOM 475 CE3 TRP 97 19.847 24.102 17.730 1.00 0.00 ATOM 476 NE1 TRP 97 16.837 24.053 19.624 1.00 0.00 ATOM 477 CZ2 TRP 97 17.502 25.683 17.839 1.00 0.00 ATOM 478 CZ3 TRP 97 19.675 25.199 16.909 1.00 0.00 ATOM 479 CH2 TRP 97 18.515 25.979 16.966 1.00 0.00 ATOM 480 O TRP 97 19.322 21.359 22.901 1.00 0.00 ATOM 481 C TRP 97 19.897 22.280 22.320 1.00 0.00 ATOM 482 N GLN 98 19.916 23.524 22.789 1.00 0.00 ATOM 483 CA GLN 98 19.221 23.876 24.018 1.00 0.00 ATOM 484 CB GLN 98 20.075 24.823 24.864 1.00 0.00 ATOM 485 CG GLN 98 21.384 24.216 25.344 1.00 0.00 ATOM 486 CD GLN 98 21.173 23.026 26.260 1.00 0.00 ATOM 487 OE1 GLN 98 20.462 23.120 27.261 1.00 0.00 ATOM 488 NE2 GLN 98 21.792 21.902 25.920 1.00 0.00 ATOM 489 O GLN 98 17.873 25.494 22.831 1.00 0.00 ATOM 490 C GLN 98 17.910 24.565 23.656 1.00 0.00 ATOM 491 N ILE 99 16.831 24.098 24.273 1.00 0.00 ATOM 492 CA ILE 99 15.512 24.632 23.998 1.00 0.00 ATOM 493 CB ILE 99 14.628 23.603 23.271 1.00 0.00 ATOM 494 CG1 ILE 99 14.448 22.351 24.131 1.00 0.00 ATOM 495 CG2 ILE 99 15.260 23.193 21.950 1.00 0.00 ATOM 496 CD1 ILE 99 13.429 21.375 23.586 1.00 0.00 ATOM 497 O ILE 99 15.166 24.652 26.369 1.00 0.00 ATOM 498 C ILE 99 14.782 25.030 25.264 1.00 0.00 ATOM 499 N VAL 100 13.718 25.798 25.096 1.00 0.00 ATOM 500 CA VAL 100 12.904 26.195 26.226 1.00 0.00 ATOM 501 CB VAL 100 13.118 27.677 26.583 1.00 0.00 ATOM 502 CG1 VAL 100 14.488 27.881 27.209 1.00 0.00 ATOM 503 CG2 VAL 100 13.024 28.545 25.337 1.00 0.00 ATOM 504 O VAL 100 11.029 26.145 24.737 1.00 0.00 ATOM 505 C VAL 100 11.436 25.987 25.890 1.00 0.00 TER END