PFRMAT TS TARGET T0202 AUTHOR 4204-4258-2837 METHOD The SAM-T04 human predictions for CASP6 use a very similar method to METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method: METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. Different neural nets are used for the METHOD SAM-T2K alignments and the SAM-T04 alignments. METHOD We currently use 7 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 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 METHOD We make 2-track HMMs with each alphabet (1.0 amino acid + 0.3 local structure) METHOD and use them to score a template library of 6400 (t04) or 9900 (t2k) templates 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 We also made a few 3-track HMMs (AA, str2, CB_burial_14_7) for METHOD finding and aligning more remote homologs. METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence (for early targets, only METHOD t2k template library was searched this way). METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we did not have time to METHOD optimize them), and the best templates ranked. Ranking was METHOD separate for predictions from the t2k and t04 multiple alignments. 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. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into METHOD a consistent 3D model. No single alignment or parent template METHOD was used, though in many cases one had much more influence than METHOD the others. The alignment scores were not passed to undertaker, METHOD but were used only to pick the set of alignments and fragments METHOD that undertaker would see. METHOD METHOD After the initial automatic run was finished, the results were METHOD examined by hand, and various tweaks were made to the undertaker METHOD cost function to improve the models. Many of the tweaks consisted of METHOD adding specific Hbonds, SSbonds, or distance constraints, to make the METHOD model look better to us. METHOD METHOD Undertaker uses a genetic algorithm with about 28 different operators METHOD to minimize its cost function. The cost function has many components, METHOD including various definitions of burial and compactness, sidechain METHOD rotamer preferences, steric clashes, chain breaks, predicted local METHOD backbone conformation, hydrogen bonding, disulfide bonds, and user METHOD specified constraints. The relative weights of these components were METHOD tweaked for each target, as we have not found a generally applicable METHOD set of weights. METHOD METHOD Because undertaker does not (yet) handle multimers, we sometimes added METHOD "scaffolding" constraints by hand to try to retain structure in METHOD dimerization interfaces. METHOD METHOD For multiple-domain models, we generally broke the sequence into METHOD chunks (often somewhat arbitrary overlapping chunks), and did the full METHOD method for each subchain. The alignments found were all tossed into METHOD the undertaker conformation search. In some cases, we performed METHOD undertaker runs for the subchains, and cut-and-pasted the pieces into METHOD one PDB file (with bad breaks) and let undertaker try to assemble the METHOD pieces. METHOD METHOD Model5 is from an alignment to our best-scoring fold-recognition METHOD template (1pfkA), with sidechains repacked by SCWRL. METHOD The alignment was made with a 3-track HMM: METHOD T0202-1pfkA-t2k-local-str2+CB_burial_14_7-0.4+0.4-adpstyle5 METHOD METHOD Our fold-recognition alignments amounted to no more than a METHOD strand-helix-strand, and were not very useful. METHOD REMARK 6 REMARK 6 T0202 model 5 Mon Jul 26 17:16:50 2004 MODEL 5 PARENT 1pfk_A ATOM 2 N LEU 20 -182.633-123.205 -49.332 1.00 0.00 ATOM 3 CA LEU 20 -181.419-122.515 -48.907 1.00 0.00 ATOM 4 CB LEU 20 -181.735-121.071 -48.513 1.00 0.00 ATOM 5 CG LEU 20 -182.152-120.134 -49.649 1.00 0.00 ATOM 6 CD1 LEU 20 -182.595-118.787 -49.098 1.00 0.00 ATOM 7 CD2 LEU 20 -180.993-119.900 -50.605 1.00 0.00 ATOM 8 O LEU 20 -179.467-123.011 -47.583 1.00 0.00 ATOM 9 C LEU 20 -180.704-123.124 -47.710 1.00 0.00 ATOM 10 N LYS 21 -181.471-123.749 -46.857 1.00 0.00 ATOM 11 CA LYS 21 -181.004-124.391 -45.631 1.00 0.00 ATOM 12 CB LYS 21 -182.179-125.010 -44.871 1.00 0.00 ATOM 13 CG LYS 21 -183.140-123.992 -44.278 1.00 0.00 ATOM 14 CD LYS 21 -184.295-124.675 -43.563 1.00 0.00 ATOM 15 CE LYS 21 -185.235-123.658 -42.936 1.00 0.00 ATOM 16 NZ LYS 21 -186.388-124.311 -42.256 1.00 0.00 ATOM 17 O LYS 21 -179.197-125.878 -45.057 1.00 0.00 ATOM 18 C LYS 21 -180.004-125.498 -45.931 1.00 0.00 ATOM 19 N ARG 22 -180.038-126.000 -47.159 1.00 0.00 ATOM 20 CA ARG 22 -179.120-127.073 -47.571 1.00 0.00 ATOM 21 CB ARG 22 -179.302-127.394 -49.055 1.00 0.00 ATOM 22 CG ARG 22 -178.838-126.290 -49.990 1.00 0.00 ATOM 23 CD ARG 22 -179.082-126.658 -51.445 1.00 0.00 ATOM 24 NE ARG 22 -178.651-125.602 -52.357 1.00 0.00 ATOM 25 CZ ARG 22 -179.321-124.472 -52.560 1.00 0.00 ATOM 26 NH1 ARG 22 -178.853-123.567 -53.410 1.00 0.00 ATOM 27 NH2 ARG 22 -180.456-124.249 -51.913 1.00 0.00 ATOM 28 O ARG 22 -176.753-127.461 -47.410 1.00 0.00 ATOM 29 C ARG 22 -177.672-126.631 -47.333 1.00 0.00 ATOM 30 N LEU 23 -177.509-125.340 -47.067 1.00 0.00 ATOM 31 CA LEU 23 -176.186-124.760 -46.820 1.00 0.00 ATOM 32 CB LEU 23 -176.277-123.236 -46.733 1.00 0.00 ATOM 33 CG LEU 23 -176.629-122.503 -48.030 1.00 0.00 ATOM 34 CD1 LEU 23 -176.837-121.019 -47.769 1.00 0.00 ATOM 35 CD2 LEU 23 -175.513-122.654 -49.053 1.00 0.00 ATOM 36 O LEU 23 -174.383-125.358 -45.373 1.00 0.00 ATOM 37 C LEU 23 -175.615-125.289 -45.506 1.00 0.00 ATOM 38 N GLU 24 -176.536-125.641 -44.615 1.00 0.00 ATOM 39 CA GLU 24 -176.161-126.181 -43.296 1.00 0.00 ATOM 40 CB GLU 24 -177.362-126.165 -42.349 1.00 0.00 ATOM 41 CG GLU 24 -177.040-126.605 -40.931 1.00 0.00 ATOM 42 CD GLU 24 -178.243-126.530 -40.009 1.00 0.00 ATOM 43 OE1 GLU 24 -179.328-126.131 -40.481 1.00 0.00 ATOM 44 OE2 GLU 24 -178.099-126.869 -38.816 1.00 0.00 ATOM 45 O GLU 24 -176.355-128.442 -44.150 1.00 0.00 ATOM 46 C GLU 24 -175.679-127.624 -43.499 1.00 0.00 ATOM 47 N VAL 25 -174.523-127.893 -42.930 1.00 0.00 ATOM 48 CA VAL 25 -173.873-129.200 -42.979 1.00 0.00 ATOM 49 CB VAL 25 -172.438-129.137 -42.421 1.00 0.00 ATOM 50 CG1 VAL 25 -171.599-128.153 -43.220 1.00 0.00 ATOM 51 CG2 VAL 25 -172.451-128.689 -40.967 1.00 0.00 ATOM 52 O VAL 25 -174.346-131.455 -42.331 1.00 0.00 ATOM 53 C VAL 25 -174.621-130.250 -42.164 1.00 0.00 ATOM 54 N GLU 26 -175.518-129.804 -41.298 1.00 0.00 ATOM 55 CA GLU 26 -176.274-130.754 -40.458 1.00 0.00 ATOM 56 CB GLU 26 -176.731-130.077 -39.164 1.00 0.00 ATOM 57 CG GLU 26 -175.593-129.651 -38.250 1.00 0.00 ATOM 58 CD GLU 26 -176.081-128.938 -37.005 1.00 0.00 ATOM 59 OE1 GLU 26 -177.311-128.792 -36.847 1.00 0.00 ATOM 60 OE2 GLU 26 -175.233-128.524 -36.186 1.00 0.00 ATOM 61 O GLU 26 -177.895-132.436 -41.010 1.00 0.00 ATOM 62 C GLU 26 -177.507-131.266 -41.185 1.00 0.00 ATOM 63 N VAL 27 -178.042-130.381 -42.002 1.00 0.00 ATOM 64 CA VAL 27 -179.202-130.731 -42.838 1.00 0.00 ATOM 65 CB VAL 27 -179.790-129.491 -43.535 1.00 0.00 ATOM 66 CG1 VAL 27 -180.862-129.899 -44.535 1.00 0.00 ATOM 67 CG2 VAL 27 -180.418-128.552 -42.515 1.00 0.00 ATOM 68 O VAL 27 -179.396-132.710 -44.163 1.00 0.00 ATOM 69 C VAL 27 -178.693-131.730 -43.879 1.00 0.00 ATOM 70 N GLU 28 -177.501-131.527 -44.399 1.00 0.00 ATOM 71 CA GLU 28 -176.900-132.420 -45.403 1.00 0.00 ATOM 72 CB GLU 28 -175.615-131.807 -45.963 1.00 0.00 ATOM 73 CG GLU 28 -175.840-130.591 -46.847 1.00 0.00 ATOM 74 CD GLU 28 -174.541-129.959 -47.308 1.00 0.00 ATOM 75 OE1 GLU 28 -173.466-130.434 -46.886 1.00 0.00 ATOM 76 OE2 GLU 28 -174.600-128.988 -48.091 1.00 0.00 ATOM 77 O GLU 28 -176.574-134.792 -45.434 1.00 0.00 ATOM 78 C GLU 28 -176.575-133.755 -44.748 1.00 0.00 ATOM 79 N LEU 29 -176.315-133.693 -43.453 1.00 0.00 ATOM 80 CA LEU 29 -176.005-134.924 -42.688 1.00 0.00 ATOM 81 CB LEU 29 -175.640-134.579 -41.243 1.00 0.00 ATOM 82 CG LEU 29 -175.278-135.758 -40.335 1.00 0.00 ATOM 83 CD1 LEU 29 -174.055-136.490 -40.867 1.00 0.00 ATOM 84 CD2 LEU 29 -174.971-135.275 -38.926 1.00 0.00 ATOM 85 O LEU 29 -177.171-137.062 -42.897 1.00 0.00 ATOM 86 C LEU 29 -177.236-135.837 -42.694 1.00 0.00 ATOM 87 N PHE 30 -178.382-135.222 -42.472 1.00 0.00 ATOM 88 CA PHE 30 -179.681-135.912 -42.457 1.00 0.00 ATOM 89 CB PHE 30 -180.806-134.928 -42.127 1.00 0.00 ATOM 90 CG PHE 30 -182.174-135.548 -42.132 1.00 0.00 ATOM 91 CD1 PHE 30 -182.618-136.289 -41.050 1.00 0.00 ATOM 92 CD2 PHE 30 -183.018-135.391 -43.217 1.00 0.00 ATOM 93 CE1 PHE 30 -183.877-136.860 -41.053 1.00 0.00 ATOM 94 CE2 PHE 30 -184.277-135.962 -43.221 1.00 0.00 ATOM 95 CZ PHE 30 -184.707-136.694 -42.145 1.00 0.00 ATOM 96 O PHE 30 -180.177-137.734 -43.973 1.00 0.00 ATOM 97 C PHE 30 -179.926-136.521 -43.842 1.00 0.00 ATOM 98 N ASN 31 -179.838-135.688 -44.866 1.00 0.00 ATOM 99 CA ASN 31 -180.035-136.118 -46.256 1.00 0.00 ATOM 100 CB ASN 31 -179.606-135.014 -47.224 1.00 0.00 ATOM 101 CG ASN 31 -180.582-133.854 -47.253 1.00 0.00 ATOM 102 ND2 ASN 31 -180.137-132.723 -47.790 1.00 0.00 ATOM 103 OD1 ASN 31 -181.719-133.975 -46.799 1.00 0.00 ATOM 104 O ASN 31 -179.781-138.307 -47.179 1.00 0.00 ATOM 105 C ASN 31 -179.220-137.371 -46.589 1.00 0.00 ATOM 106 N GLN 32 -177.949-137.365 -46.205 1.00 0.00 ATOM 107 CA GLN 32 -177.069-138.508 -46.495 1.00 0.00 ATOM 108 CB GLN 32 -175.634-138.205 -46.057 1.00 0.00 ATOM 109 CG GLN 32 -174.930-137.166 -46.915 1.00 0.00 ATOM 110 CD GLN 32 -173.541-136.834 -46.405 1.00 0.00 ATOM 111 OE1 GLN 32 -173.107-137.354 -45.377 1.00 0.00 ATOM 112 NE2 GLN 32 -172.839-135.968 -47.125 1.00 0.00 ATOM 113 O GLN 32 -177.346-140.903 -46.323 1.00 0.00 ATOM 114 C GLN 32 -177.499-139.788 -45.778 1.00 0.00 ATOM 115 N PRO 33 -178.037-139.574 -44.589 1.00 0.00 ATOM 116 CA PRO 33 -178.519-140.724 -43.805 1.00 0.00 ATOM 117 CB PRO 33 -178.939-140.111 -42.468 1.00 0.00 ATOM 118 CG PRO 33 -178.121-138.868 -42.353 1.00 0.00 ATOM 119 CD PRO 33 -178.003-138.316 -43.746 1.00 0.00 ATOM 120 O PRO 33 -179.690-142.536 -44.822 1.00 0.00 ATOM 121 C PRO 33 -179.681-141.313 -44.600 1.00 0.00 ATOM 122 N SER 34 -180.585-140.444 -45.040 1.00 0.00 ATOM 123 CA SER 34 -181.749-140.910 -45.824 1.00 0.00 ATOM 124 CB SER 34 -182.561-139.718 -46.337 1.00 0.00 ATOM 125 OG SER 34 -183.143-138.998 -45.263 1.00 0.00 ATOM 126 O SER 34 -181.833-142.807 -47.334 1.00 0.00 ATOM 127 C SER 34 -181.269-141.738 -47.031 1.00 0.00 ATOM 128 N GLU 35 -180.241-141.225 -47.682 1.00 0.00 ATOM 129 CA GLU 35 -179.690-141.905 -48.853 1.00 0.00 ATOM 130 CB GLU 35 -178.503-141.122 -49.417 1.00 0.00 ATOM 131 CG GLU 35 -177.894-141.735 -50.668 1.00 0.00 ATOM 132 CD GLU 35 -176.743-140.916 -51.217 1.00 0.00 ATOM 133 OE1 GLU 35 -176.429-139.861 -50.627 1.00 0.00 ATOM 134 OE2 GLU 35 -176.153-141.328 -52.238 1.00 0.00 ATOM 135 O GLU 35 -179.614-144.260 -49.180 1.00 0.00 ATOM 136 C GLU 35 -179.210-143.306 -48.491 1.00 0.00 ATOM 137 N GLU 36 -178.401-143.427 -47.447 1.00 0.00 ATOM 138 CA GLU 36 -177.861-144.739 -47.036 1.00 0.00 ATOM 139 CB GLU 36 -176.868-144.573 -45.884 1.00 0.00 ATOM 140 CG GLU 36 -175.556-143.917 -46.284 1.00 0.00 ATOM 141 CD GLU 36 -174.649-143.657 -45.099 1.00 0.00 ATOM 142 OE1 GLU 36 -175.074-143.922 -43.955 1.00 0.00 ATOM 143 OE2 GLU 36 -173.511-143.189 -45.313 1.00 0.00 ATOM 144 O GLU 36 -178.835-146.934 -46.846 1.00 0.00 ATOM 145 C GLU 36 -178.926-145.717 -46.559 1.00 0.00 ATOM 146 N LEU 37 -179.937-145.238 -45.874 1.00 0.00 ATOM 147 CA LEU 37 -181.044-146.040 -45.364 1.00 0.00 ATOM 148 CB LEU 37 -182.009-145.170 -44.556 1.00 0.00 ATOM 149 CG LEU 37 -181.481-144.628 -43.226 1.00 0.00 ATOM 150 CD1 LEU 37 -182.473-143.652 -42.612 1.00 0.00 ATOM 151 CD2 LEU 37 -181.254-145.762 -42.236 1.00 0.00 ATOM 152 O LEU 37 -182.440-147.785 -46.257 1.00 0.00 ATOM 153 C LEU 37 -181.860-146.706 -46.466 1.00 0.00 ATOM 154 N GLU 38 -181.925-146.038 -47.607 1.00 0.00 ATOM 155 CA GLU 38 -182.673-146.496 -48.775 1.00 0.00 ATOM 156 CB GLU 38 -183.103-145.306 -49.636 1.00 0.00 ATOM 157 CG GLU 38 -184.103-144.381 -48.961 1.00 0.00 ATOM 158 CD GLU 38 -184.487-143.204 -49.836 1.00 0.00 ATOM 159 OE1 GLU 38 -183.908-143.063 -50.933 1.00 0.00 ATOM 160 OE2 GLU 38 -185.370-142.421 -49.423 1.00 0.00 ATOM 161 O GLU 38 -182.352-148.001 -50.611 1.00 0.00 ATOM 162 C GLU 38 -181.839-147.423 -49.644 1.00 0.00 ATOM 163 N ASN 39 -180.572-147.513 -49.322 1.00 0.00 ATOM 164 CA ASN 39 -179.620-148.352 -50.058 1.00 0.00 ATOM 165 CB ASN 39 -180.267-149.684 -50.443 1.00 0.00 ATOM 166 CG ASN 39 -180.560-150.559 -49.239 1.00 0.00 ATOM 167 ND2 ASN 39 -181.599-151.380 -49.345 1.00 0.00 ATOM 168 OD1 ASN 39 -179.861-150.495 -48.229 1.00 0.00 ATOM 169 O ASN 39 -178.555-148.448 -52.189 1.00 0.00 ATOM 170 C ASN 39 -179.120-147.720 -51.345 1.00 0.00 ATOM 171 N PHE 40 -179.288-146.421 -51.504 1.00 0.00 ATOM 172 CA PHE 40 -178.851-145.674 -52.695 1.00 0.00 ATOM 173 CB PHE 40 -179.503-144.291 -52.728 1.00 0.00 ATOM 174 CG PHE 40 -180.960-144.315 -53.097 1.00 0.00 ATOM 175 CD1 PHE 40 -181.559-145.485 -53.532 1.00 0.00 ATOM 176 CD2 PHE 40 -181.730-143.170 -53.008 1.00 0.00 ATOM 177 CE1 PHE 40 -182.899-145.508 -53.869 1.00 0.00 ATOM 178 CE2 PHE 40 -183.069-143.192 -53.347 1.00 0.00 ATOM 179 CZ PHE 40 -183.655-144.354 -53.776 1.00 0.00 ATOM 180 O PHE 40 -176.784-144.894 -51.798 1.00 0.00 ATOM 181 C PHE 40 -177.344-145.461 -52.745 1.00 0.00 ATOM 182 N ASP 41 -176.710-145.847 -53.831 1.00 0.00 ATOM 183 CA ASP 41 -175.267-145.733 -54.042 1.00 0.00 ATOM 184 CB ASP 41 -174.789-146.781 -55.050 1.00 0.00 ATOM 185 CG ASP 41 -174.983-148.200 -54.551 1.00 0.00 ATOM 186 OD1 ASP 41 -174.454-148.526 -53.468 1.00 0.00 ATOM 187 OD2 ASP 41 -175.664-148.985 -55.244 1.00 0.00 ATOM 188 O ASP 41 -173.638-143.962 -54.204 1.00 0.00 ATOM 189 C ASP 41 -174.748-144.405 -54.580 1.00 0.00 ATOM 190 N PHE 42 -175.519-143.794 -55.463 1.00 0.00 ATOM 191 CA PHE 42 -175.165-142.516 -56.090 1.00 0.00 ATOM 192 CB PHE 42 -174.380-142.753 -57.383 1.00 0.00 ATOM 193 CG PHE 42 -175.165-143.470 -58.444 1.00 0.00 ATOM 194 CD1 PHE 42 -175.870-142.762 -59.402 1.00 0.00 ATOM 195 CD2 PHE 42 -175.196-144.854 -58.485 1.00 0.00 ATOM 196 CE1 PHE 42 -176.590-143.423 -60.379 1.00 0.00 ATOM 197 CE2 PHE 42 -175.917-145.514 -59.462 1.00 0.00 ATOM 198 CZ PHE 42 -176.612-144.804 -60.407 1.00 0.00 ATOM 199 O PHE 42 -177.562-142.141 -56.577 1.00 0.00 ATOM 200 C PHE 42 -176.410-141.695 -56.440 1.00 0.00 ATOM 201 N ILE 43 -176.093-140.416 -56.602 1.00 0.00 ATOM 202 CA ILE 43 -177.054-139.371 -56.929 1.00 0.00 ATOM 203 CB ILE 43 -177.122-138.301 -55.825 1.00 0.00 ATOM 204 CG1 ILE 43 -177.576-138.926 -54.504 1.00 0.00 ATOM 205 CG2 ILE 43 -178.108-137.206 -56.204 1.00 0.00 ATOM 206 CD1 ILE 43 -177.430-138.006 -53.312 1.00 0.00 ATOM 207 O ILE 43 -175.531-138.375 -58.545 1.00 0.00 ATOM 208 C ILE 43 -176.695-138.655 -58.230 1.00 0.00 ATOM 209 N VAL 44 -177.746-138.359 -58.964 1.00 0.00 ATOM 210 CA VAL 44 -177.745-137.633 -60.235 1.00 0.00 ATOM 211 CB VAL 44 -178.337-138.485 -61.373 1.00 0.00 ATOM 212 CG1 VAL 44 -178.349-137.699 -62.676 1.00 0.00 ATOM 213 CG2 VAL 44 -177.512-139.746 -61.579 1.00 0.00 ATOM 214 O VAL 44 -179.808-136.559 -59.649 1.00 0.00 ATOM 215 C VAL 44 -178.616-136.398 -59.936 1.00 0.00 ATOM 216 N SER 45 -177.966-135.263 -59.981 1.00 0.00 ATOM 217 CA SER 45 -178.573-133.963 -59.724 1.00 0.00 ATOM 218 CB SER 45 -177.730-133.166 -58.726 1.00 0.00 ATOM 219 OG SER 45 -177.740-133.778 -57.447 1.00 0.00 ATOM 220 O SER 45 -177.648-133.024 -61.711 1.00 0.00 ATOM 221 C SER 45 -178.673-133.168 -61.027 1.00 0.00 ATOM 222 N VAL 46 -179.864-132.675 -61.274 1.00 0.00 ATOM 223 CA VAL 46 -180.164-131.858 -62.452 1.00 0.00 ATOM 224 CB VAL 46 -181.280-132.488 -63.307 1.00 0.00 ATOM 225 CG1 VAL 46 -181.592-131.609 -64.508 1.00 0.00 ATOM 226 CG2 VAL 46 -180.853-133.859 -63.812 1.00 0.00 ATOM 227 O VAL 46 -181.687-130.395 -61.317 1.00 0.00 ATOM 228 C VAL 46 -180.614-130.492 -61.929 1.00 0.00 ATOM 229 N GLY 47 -179.798-129.490 -62.178 1.00 0.00 ATOM 230 CA GLY 47 -180.092-128.115 -61.740 1.00 0.00 ATOM 231 O GLY 47 -178.287-127.435 -63.199 1.00 0.00 ATOM 232 C GLY 47 -179.057-127.125 -62.270 1.00 0.00 ATOM 233 N GLY 48 -179.068-125.961 -61.647 1.00 0.00 ATOM 234 CA GLY 48 -178.166-124.868 -62.012 1.00 0.00 ATOM 235 O GLY 48 -176.406-125.707 -60.533 1.00 0.00 ATOM 236 C GLY 48 -176.891-124.771 -61.190 1.00 0.00 ATOM 237 N ASP 49 -176.327-123.576 -61.261 1.00 0.00 ATOM 238 CA ASP 49 -175.088-123.195 -60.574 1.00 0.00 ATOM 239 CB ASP 49 -174.805-121.703 -60.769 1.00 0.00 ATOM 240 CG ASP 49 -174.350-121.378 -62.178 1.00 0.00 ATOM 241 OD1 ASP 49 -174.038-122.319 -62.935 1.00 0.00 ATOM 242 OD2 ASP 49 -174.304-120.178 -62.525 1.00 0.00 ATOM 243 O ASP 49 -174.236-123.988 -58.459 1.00 0.00 ATOM 244 C ASP 49 -175.200-123.474 -59.069 1.00 0.00 ATOM 245 N GLY 50 -176.341-123.134 -58.499 1.00 0.00 ATOM 246 CA GLY 50 -176.624-123.339 -57.065 1.00 0.00 ATOM 247 O GLY 50 -176.036-125.282 -55.738 1.00 0.00 ATOM 248 C GLY 50 -176.659-124.823 -56.709 1.00 0.00 ATOM 249 N THR 51 -177.386-125.590 -57.503 1.00 0.00 ATOM 250 CA THR 51 -177.516-127.044 -57.316 1.00 0.00 ATOM 251 CB THR 51 -178.437-127.670 -58.380 1.00 0.00 ATOM 252 CG2 THR 51 -178.524-129.176 -58.189 1.00 0.00 ATOM 253 OG1 THR 51 -179.752-127.112 -58.267 1.00 0.00 ATOM 254 O THR 51 -175.894-128.703 -56.735 1.00 0.00 ATOM 255 C THR 51 -176.143-127.696 -57.424 1.00 0.00 ATOM 256 N ILE 52 -175.272-127.128 -58.245 1.00 0.00 ATOM 257 CA ILE 52 -173.910-127.658 -58.421 1.00 0.00 ATOM 258 CB ILE 52 -173.145-126.894 -59.519 1.00 0.00 ATOM 259 CG1 ILE 52 -173.760-127.175 -60.892 1.00 0.00 ATOM 260 CG2 ILE 52 -171.686-127.323 -59.548 1.00 0.00 ATOM 261 CD1 ILE 52 -173.243-126.272 -61.990 1.00 0.00 ATOM 262 O ILE 52 -172.265-128.385 -56.827 1.00 0.00 ATOM 263 C ILE 52 -173.118-127.531 -57.120 1.00 0.00 ATOM 264 N LEU 53 -173.419-126.493 -56.355 1.00 0.00 ATOM 265 CA LEU 53 -172.753-126.270 -55.060 1.00 0.00 ATOM 266 CB LEU 53 -173.136-124.904 -54.488 1.00 0.00 ATOM 267 CG LEU 53 -172.585-123.682 -55.225 1.00 0.00 ATOM 268 CD1 LEU 53 -173.191-122.401 -54.671 1.00 0.00 ATOM 269 CD2 LEU 53 -171.074-123.597 -55.069 1.00 0.00 ATOM 270 O LEU 53 -172.317-127.960 -53.428 1.00 0.00 ATOM 271 C LEU 53 -173.197-127.376 -54.089 1.00 0.00 ATOM 272 N ARG 54 -174.489-127.657 -54.042 1.00 0.00 ATOM 273 CA ARG 54 -175.021-128.703 -53.165 1.00 0.00 ATOM 274 CB ARG 54 -176.528-128.864 -53.377 1.00 0.00 ATOM 275 CG ARG 54 -177.178-129.885 -52.458 1.00 0.00 ATOM 276 CD ARG 54 -178.653-130.061 -52.784 1.00 0.00 ATOM 277 NE ARG 54 -178.853-130.652 -54.106 1.00 0.00 ATOM 278 CZ ARG 54 -178.708-131.945 -54.376 1.00 0.00 ATOM 279 NH1 ARG 54 -178.912-132.392 -55.608 1.00 0.00 ATOM 280 NH2 ARG 54 -178.359-132.789 -53.414 1.00 0.00 ATOM 281 O ARG 54 -173.916-130.768 -52.520 1.00 0.00 ATOM 282 C ARG 54 -174.358-130.054 -53.442 1.00 0.00 ATOM 283 N ILE 55 -174.309-130.393 -54.717 1.00 0.00 ATOM 284 CA ILE 55 -173.737-131.629 -55.248 1.00 0.00 ATOM 285 CB ILE 55 -173.784-131.659 -56.787 1.00 0.00 ATOM 286 CG1 ILE 55 -175.232-131.752 -57.273 1.00 0.00 ATOM 287 CG2 ILE 55 -173.017-132.859 -57.320 1.00 0.00 ATOM 288 CD1 ILE 55 -175.393-131.520 -58.760 1.00 0.00 ATOM 289 O ILE 55 -171.801-132.904 -54.544 1.00 0.00 ATOM 290 C ILE 55 -172.275-131.801 -54.839 1.00 0.00 ATOM 291 N LEU 56 -171.607-130.663 -54.874 1.00 0.00 ATOM 292 CA LEU 56 -170.187-130.534 -54.526 1.00 0.00 ATOM 293 CB LEU 56 -169.680-129.129 -54.857 1.00 0.00 ATOM 294 CG LEU 56 -168.212-128.845 -54.534 1.00 0.00 ATOM 295 CD1 LEU 56 -167.298-129.774 -55.319 1.00 0.00 ATOM 296 CD2 LEU 56 -167.851-127.411 -54.890 1.00 0.00 ATOM 297 O LEU 56 -169.138-131.584 -52.636 1.00 0.00 ATOM 298 C LEU 56 -170.008-130.790 -53.028 1.00 0.00 ATOM 299 N GLN 57 -170.843-130.138 -52.234 1.00 0.00 ATOM 300 CA GLN 57 -170.818-130.296 -50.771 1.00 0.00 ATOM 301 CB GLN 57 -171.895-129.425 -50.119 1.00 0.00 ATOM 302 CG GLN 57 -171.607-127.934 -50.182 1.00 0.00 ATOM 303 CD GLN 57 -172.743-127.097 -49.630 1.00 0.00 ATOM 304 OE1 GLN 57 -173.799-127.623 -49.277 1.00 0.00 ATOM 305 NE2 GLN 57 -172.531-125.789 -49.554 1.00 0.00 ATOM 306 O GLN 57 -170.436-132.201 -49.387 1.00 0.00 ATOM 307 C GLN 57 -171.075-131.745 -50.350 1.00 0.00 ATOM 308 N LYS 58 -171.975-132.424 -51.027 1.00 0.00 ATOM 309 CA LYS 58 -172.315-133.825 -50.768 1.00 0.00 ATOM 310 CB LYS 58 -173.568-134.225 -51.549 1.00 0.00 ATOM 311 CG LYS 58 -174.848-133.585 -51.038 1.00 0.00 ATOM 312 CD LYS 58 -176.050-134.021 -51.860 1.00 0.00 ATOM 313 CE LYS 58 -177.330-133.379 -51.349 1.00 0.00 ATOM 314 NZ LYS 58 -178.513-133.775 -52.163 1.00 0.00 ATOM 315 O LYS 58 -171.058-135.864 -50.601 1.00 0.00 ATOM 316 C LYS 58 -171.182-134.770 -51.184 1.00 0.00 ATOM 317 N LEU 59 -170.433-134.367 -52.193 1.00 0.00 ATOM 318 CA LEU 59 -169.319-135.164 -52.713 1.00 0.00 ATOM 319 CB LEU 59 -168.852-134.616 -54.064 1.00 0.00 ATOM 320 CG LEU 59 -167.708-135.371 -54.743 1.00 0.00 ATOM 321 CD1 LEU 59 -168.106-136.812 -55.025 1.00 0.00 ATOM 322 CD2 LEU 59 -167.339-134.713 -56.063 1.00 0.00 ATOM 323 O LEU 59 -167.419-136.025 -51.428 1.00 0.00 ATOM 324 C LEU 59 -168.179-135.075 -51.684 1.00 0.00 ATOM 325 N LYS 60 -168.088-133.879 -51.126 1.00 0.00 ATOM 326 CA LYS 60 -167.099-133.514 -50.116 1.00 0.00 ATOM 327 CB LYS 60 -167.196-132.023 -49.783 1.00 0.00 ATOM 328 CG LYS 60 -166.766-131.105 -50.915 1.00 0.00 ATOM 329 CD LYS 60 -166.918-129.643 -50.528 1.00 0.00 ATOM 330 CE LYS 60 -166.455-128.726 -51.647 1.00 0.00 ATOM 331 NZ LYS 60 -166.612-127.289 -51.288 1.00 0.00 ATOM 332 O LYS 60 -166.372-134.500 -48.059 1.00 0.00 ATOM 333 C LYS 60 -167.325-134.311 -48.833 1.00 0.00 ATOM 334 N ARG 61 -168.555-134.752 -48.644 1.00 0.00 ATOM 335 CA ARG 61 -169.002-135.517 -47.481 1.00 0.00 ATOM 336 CB ARG 61 -170.466-135.208 -47.167 1.00 0.00 ATOM 337 CG ARG 61 -170.720-133.770 -46.742 1.00 0.00 ATOM 338 CD ARG 61 -172.199-133.518 -46.497 1.00 0.00 ATOM 339 NE ARG 61 -172.461-132.137 -46.101 1.00 0.00 ATOM 340 CZ ARG 61 -172.334-131.678 -44.861 1.00 0.00 ATOM 341 NH1 ARG 61 -172.594-130.406 -44.595 1.00 0.00 ATOM 342 NH2 ARG 61 -171.946-132.493 -43.889 1.00 0.00 ATOM 343 O ARG 61 -169.131-137.806 -46.777 1.00 0.00 ATOM 344 C ARG 61 -168.885-137.022 -47.708 1.00 0.00 ATOM 345 N CYS 62 -168.523-137.419 -48.912 1.00 0.00 ATOM 346 CA CYS 62 -168.360-138.809 -49.300 1.00 0.00 ATOM 347 CB CYS 62 -168.353-139.712 -48.065 1.00 0.00 ATOM 348 SG CYS 62 -166.944-139.457 -46.961 1.00 0.00 ATOM 349 O CYS 62 -169.172-140.480 -50.759 1.00 0.00 ATOM 350 C CYS 62 -169.420-139.392 -50.209 1.00 0.00 ATOM 351 N PRO 63 -170.553-138.742 -50.391 1.00 0.00 ATOM 352 CA PRO 63 -171.637-139.251 -51.266 1.00 0.00 ATOM 353 CB PRO 63 -172.909-138.637 -50.677 1.00 0.00 ATOM 354 CG PRO 63 -172.456-137.349 -50.074 1.00 0.00 ATOM 355 CD PRO 63 -171.039-137.573 -49.627 1.00 0.00 ATOM 356 O PRO 63 -171.334-137.573 -52.959 1.00 0.00 ATOM 357 C PRO 63 -171.387-138.791 -52.707 1.00 0.00 ATOM 358 N PRO 64 -171.233-139.772 -53.580 1.00 0.00 ATOM 359 CA PRO 64 -170.964-139.535 -54.993 1.00 0.00 ATOM 360 CB PRO 64 -170.474-140.890 -55.508 1.00 0.00 ATOM 361 CG PRO 64 -171.131-141.889 -54.616 1.00 0.00 ATOM 362 CD PRO 64 -171.249-141.232 -53.270 1.00 0.00 ATOM 363 O PRO 64 -173.185-139.774 -55.927 1.00 0.00 ATOM 364 C PRO 64 -172.157-139.078 -55.824 1.00 0.00 ATOM 365 N ILE 65 -171.952-137.909 -56.424 1.00 0.00 ATOM 366 CA ILE 65 -172.956-137.280 -57.281 1.00 0.00 ATOM 367 CB ILE 65 -173.384-135.906 -56.734 1.00 0.00 ATOM 368 CG1 ILE 65 -172.184-134.958 -56.676 1.00 0.00 ATOM 369 CG2 ILE 65 -173.955-136.045 -55.332 1.00 0.00 ATOM 370 CD1 ILE 65 -172.552-133.527 -56.347 1.00 0.00 ATOM 371 O ILE 65 -171.232-137.213 -58.986 1.00 0.00 ATOM 372 C ILE 65 -172.424-137.064 -58.694 1.00 0.00 ATOM 373 N PHE 66 -173.347-136.730 -59.565 1.00 0.00 ATOM 374 CA PHE 66 -173.151-136.394 -60.965 1.00 0.00 ATOM 375 CB PHE 66 -173.464-137.599 -61.854 1.00 0.00 ATOM 376 CG PHE 66 -173.192-137.363 -63.313 1.00 0.00 ATOM 377 CD1 PHE 66 -171.902-137.424 -63.810 1.00 0.00 ATOM 378 CD2 PHE 66 -174.227-137.080 -64.187 1.00 0.00 ATOM 379 CE1 PHE 66 -171.652-137.207 -65.152 1.00 0.00 ATOM 380 CE2 PHE 66 -173.977-136.862 -65.529 1.00 0.00 ATOM 381 CZ PHE 66 -172.696-136.925 -66.012 1.00 0.00 ATOM 382 O PHE 66 -175.338-135.401 -60.989 1.00 0.00 ATOM 383 C PHE 66 -174.128-135.230 -61.238 1.00 0.00 ATOM 384 N GLY 67 -173.591-134.118 -61.720 1.00 0.00 ATOM 385 CA GLY 67 -174.385-132.920 -62.041 1.00 0.00 ATOM 386 O GLY 67 -173.705-132.939 -64.386 1.00 0.00 ATOM 387 C GLY 67 -174.605-132.770 -63.553 1.00 0.00 ATOM 388 N ILE 68 -175.840-132.469 -63.916 1.00 0.00 ATOM 389 CA ILE 68 -176.377-132.235 -65.254 1.00 0.00 ATOM 390 CB ILE 68 -177.530-133.204 -65.576 1.00 0.00 ATOM 391 CG1 ILE 68 -177.040-134.652 -65.531 1.00 0.00 ATOM 392 CG2 ILE 68 -178.087-132.926 -66.965 1.00 0.00 ATOM 393 CD1 ILE 68 -178.151-135.676 -65.612 1.00 0.00 ATOM 394 O ILE 68 -177.664-130.425 -64.381 1.00 0.00 ATOM 395 C ILE 68 -176.889-130.785 -65.277 1.00 0.00 ATOM 396 N ASN 69 -176.441-130.018 -66.257 1.00 0.00 ATOM 397 CA ASN 69 -176.800-128.596 -66.390 1.00 0.00 ATOM 398 CB ASN 69 -175.885-127.905 -67.404 1.00 0.00 ATOM 399 CG ASN 69 -174.461-127.764 -66.903 1.00 0.00 ATOM 400 ND2 ASN 69 -173.509-127.732 -67.828 1.00 0.00 ATOM 401 OD1 ASN 69 -174.222-127.684 -65.697 1.00 0.00 ATOM 402 O ASN 69 -178.559-128.309 -68.059 1.00 0.00 ATOM 403 C ASN 69 -178.211-128.298 -66.857 1.00 0.00 ATOM 404 N THR 70 -179.050-128.009 -65.863 1.00 0.00 ATOM 405 CA THR 70 -180.464-127.713 -66.101 1.00 0.00 ATOM 406 CB THR 70 -181.382-128.704 -65.359 1.00 0.00 ATOM 407 CG2 THR 70 -182.839-128.435 -65.697 1.00 0.00 ATOM 408 OG1 THR 70 -181.055-130.044 -65.747 1.00 0.00 ATOM 409 O THR 70 -181.120-126.157 -64.438 1.00 0.00 ATOM 410 C THR 70 -180.844-126.321 -65.634 1.00 0.00 ATOM 414 N ARG 72 -176.718-125.274 -71.529 1.00 0.00 ATOM 415 CA ARG 72 -177.460-125.870 -70.426 1.00 0.00 ATOM 416 CB ARG 72 -177.540-124.898 -69.247 1.00 0.00 ATOM 417 CG ARG 72 -176.213-124.669 -68.541 1.00 0.00 ATOM 418 CD ARG 72 -176.348-123.632 -67.438 1.00 0.00 ATOM 419 NE ARG 72 -176.621-122.299 -67.971 1.00 0.00 ATOM 420 CZ ARG 72 -176.949-121.250 -67.225 1.00 0.00 ATOM 421 NH1 ARG 72 -177.180-120.075 -67.797 1.00 0.00 ATOM 422 NH2 ARG 72 -177.044-121.375 -65.908 1.00 0.00 ATOM 423 O ARG 72 -179.368-125.474 -71.835 1.00 0.00 ATOM 424 C ARG 72 -178.869-126.188 -70.937 1.00 0.00 ATOM 425 N VAL 73 -179.449-127.217 -70.354 1.00 0.00 ATOM 426 CA VAL 73 -180.791-127.649 -70.747 1.00 0.00 ATOM 427 CB VAL 73 -181.217-128.925 -69.996 1.00 0.00 ATOM 428 CG1 VAL 73 -182.661-129.274 -70.317 1.00 0.00 ATOM 429 CG2 VAL 73 -180.337-130.098 -70.399 1.00 0.00 ATOM 430 O VAL 73 -181.890-126.097 -69.288 1.00 0.00 ATOM 431 C VAL 73 -181.819-126.561 -70.439 1.00 0.00 ATOM 432 N GLY 74 -182.574-126.206 -71.471 1.00 0.00 ATOM 433 CA GLY 74 -183.602-125.176 -71.325 1.00 0.00 ATOM 434 O GLY 74 -184.112-123.068 -72.300 1.00 0.00 ATOM 435 C GLY 74 -183.214-123.881 -72.022 1.00 0.00 ATOM 436 N LEU 75 -181.938-123.672 -72.282 1.00 0.00 ATOM 437 CA LEU 75 -181.511-122.424 -72.947 1.00 0.00 ATOM 438 CB LEU 75 -180.006-122.449 -73.218 1.00 0.00 ATOM 439 CG LEU 75 -179.429-121.238 -73.955 1.00 0.00 ATOM 440 CD1 LEU 75 -179.611-119.971 -73.134 1.00 0.00 ATOM 441 CD2 LEU 75 -177.942-121.426 -74.216 1.00 0.00 ATOM 442 O LEU 75 -182.915-121.198 -74.489 1.00 0.00 ATOM 443 C LEU 75 -182.224-122.223 -74.289 1.00 0.00 ATOM 444 N LEU 76 -182.056-123.172 -75.198 1.00 0.00 ATOM 445 CA LEU 76 -182.669-123.094 -76.537 1.00 0.00 ATOM 446 CB LEU 76 -182.425-124.389 -77.315 1.00 0.00 ATOM 447 CG LEU 76 -180.986-124.647 -77.766 1.00 0.00 ATOM 448 CD1 LEU 76 -180.854-126.034 -78.375 1.00 0.00 ATOM 449 CD2 LEU 76 -180.559-123.627 -78.810 1.00 0.00 ATOM 450 O LEU 76 -184.708-122.152 -77.423 1.00 0.00 ATOM 451 C LEU 76 -184.174-122.877 -76.549 1.00 0.00 ATOM 452 N THR 77 -184.843-123.505 -75.599 1.00 0.00 ATOM 453 CA THR 77 -186.300-123.409 -75.481 1.00 0.00 ATOM 454 CB THR 77 -186.847-124.396 -74.433 1.00 0.00 ATOM 455 CG2 THR 77 -186.545-125.829 -74.842 1.00 0.00 ATOM 456 OG1 THR 77 -186.236-124.137 -73.163 1.00 0.00 ATOM 457 O THR 77 -187.550-121.391 -75.690 1.00 0.00 ATOM 458 C THR 77 -186.660-121.993 -75.060 1.00 0.00 TER END