EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:05:38 REMARK 6 MODELLER OBJECTIVE FUNCTION: 82.4234 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 45.833 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1614.90833 REMARK 6 GA341 score: 0.98509 REMARK 6 Normalized DOPE score: -0.61896 REMARK 6 TEMPLATE: 2i13A02 78:A - 101:A MODELS 1: - 24: AT 45.8% ATOM 1 N PHE 61 -24.256 28.063 61.754 1.00 39.22 N ATOM 2 CA PHE 61 -22.807 28.093 62.057 1.00 39.22 C ATOM 3 CB PHE 61 -22.028 27.133 61.143 1.00 39.22 C ATOM 4 CG PHE 61 -22.298 25.759 61.644 1.00 39.22 C ATOM 5 CD1 PHE 61 -21.525 25.237 62.654 1.00 39.22 C ATOM 6 CD2 PHE 61 -23.316 24.997 61.122 1.00 39.22 C ATOM 7 CE1 PHE 61 -21.754 23.972 63.138 1.00 39.22 C ATOM 8 CE2 PHE 61 -23.551 23.729 61.603 1.00 39.22 C ATOM 9 CZ PHE 61 -22.770 23.213 62.610 1.00 39.22 C ATOM 10 C PHE 61 -22.218 29.454 61.938 1.00 39.22 C ATOM 11 O PHE 61 -22.426 30.154 60.947 1.00 39.22 O ATOM 12 N THR 62 -21.458 29.857 62.973 1.00 92.46 N ATOM 13 CA THR 62 -20.864 31.158 62.967 1.00 92.46 C ATOM 14 CB THR 62 -21.151 31.958 64.204 1.00 92.46 C ATOM 15 OG1 THR 62 -20.686 33.290 64.040 1.00 92.46 O ATOM 16 CG2 THR 62 -20.454 31.294 65.404 1.00 92.46 C ATOM 17 C THR 62 -19.386 30.986 62.888 1.00 92.46 C ATOM 18 O THR 62 -18.822 30.061 63.470 1.00 92.46 O ATOM 19 N CYS 63 -18.729 31.876 62.122 1.00 37.64 N ATOM 20 CA CYS 63 -17.306 31.833 61.976 1.00 37.64 C ATOM 21 CB CYS 63 -16.796 32.624 60.757 1.00 37.64 C ATOM 22 SG CYS 63 -14.988 32.562 60.582 1.00 37.64 S ATOM 23 C CYS 63 -16.702 32.435 63.203 1.00 37.64 C ATOM 24 O CYS 63 -17.154 33.466 63.698 1.00 37.64 O ATOM 25 N THR 64 -15.654 31.787 63.736 1.00104.10 N ATOM 26 CA THR 64 -15.014 32.277 64.918 1.00104.10 C ATOM 27 CB THR 64 -13.983 31.324 65.449 1.00104.10 C ATOM 28 OG1 THR 64 -12.954 31.131 64.489 1.00104.10 O ATOM 29 CG2 THR 64 -14.672 29.986 65.769 1.00104.10 C ATOM 30 C THR 64 -14.330 33.576 64.621 1.00104.10 C ATOM 31 O THR 64 -14.373 34.503 65.428 1.00104.10 O ATOM 32 N GLN 65 -13.662 33.676 63.454 1.00138.28 N ATOM 33 CA GLN 65 -12.891 34.859 63.191 1.00138.28 C ATOM 34 CB GLN 65 -12.175 34.785 61.829 1.00138.28 C ATOM 35 CG GLN 65 -11.132 33.676 61.691 1.00138.28 C ATOM 36 CD GLN 65 -9.788 34.237 62.128 1.00138.28 C ATOM 37 OE1 GLN 65 -9.706 35.344 62.657 1.00138.28 O ATOM 38 NE2 GLN 65 -8.700 33.455 61.896 1.00138.28 N ATOM 39 C GLN 65 -13.755 36.085 63.100 1.00138.28 C ATOM 40 O GLN 65 -13.648 36.993 63.923 1.00138.28 O ATOM 41 N CYS 66 -14.633 36.126 62.074 1.00 66.57 N ATOM 42 CA CYS 66 -15.493 37.242 61.777 1.00 66.57 C ATOM 43 CB CYS 66 -15.954 37.242 60.310 1.00 66.57 C ATOM 44 SG CYS 66 -16.775 35.692 59.835 1.00 66.57 S ATOM 45 C CYS 66 -16.701 37.311 62.659 1.00 66.57 C ATOM 46 O CYS 66 -17.102 38.392 63.090 1.00 66.57 O ATOM 47 N GLY 67 -17.320 36.153 62.958 1.00 26.43 N ATOM 48 CA GLY 67 -18.536 36.160 63.721 1.00 26.43 C ATOM 49 C GLY 67 -19.701 36.120 62.770 1.00 26.43 C ATOM 50 O GLY 67 -20.852 36.221 63.192 1.00 26.43 O ATOM 51 N LYS 68 -19.432 35.978 61.455 1.00 84.28 N ATOM 52 CA LYS 68 -20.487 35.921 60.476 1.00 84.28 C ATOM 53 CB LYS 68 -19.996 36.135 59.036 1.00 84.28 C ATOM 54 CG LYS 68 -21.118 36.105 57.996 1.00 84.28 C ATOM 55 CD LYS 68 -20.678 36.581 56.612 1.00 84.28 C ATOM 56 CE LYS 68 -20.339 38.069 56.560 1.00 84.28 C ATOM 57 NZ LYS 68 -19.861 38.432 55.208 1.00 84.28 N ATOM 58 C LYS 68 -21.130 34.569 60.542 1.00 84.28 C ATOM 59 O LYS 68 -20.466 33.565 60.795 1.00 84.28 O ATOM 60 N SER 69 -22.456 34.511 60.294 1.00 47.55 N ATOM 61 CA SER 69 -23.165 33.265 60.404 1.00 47.55 C ATOM 62 CB SER 69 -24.431 33.361 61.276 1.00 47.55 C ATOM 63 OG SER 69 -24.076 33.665 62.617 1.00 47.55 O ATOM 64 C SER 69 -23.593 32.813 59.041 1.00 47.55 C ATOM 65 O SER 69 -23.816 33.624 58.143 1.00 47.55 O ATOM 66 N PHE 70 -23.709 31.480 58.859 1.00140.03 N ATOM 67 CA PHE 70 -24.065 30.937 57.579 1.00140.03 C ATOM 68 CB PHE 70 -22.894 30.210 56.895 1.00140.03 C ATOM 69 CG PHE 70 -21.880 31.247 56.551 1.00140.03 C ATOM 70 CD1 PHE 70 -20.937 31.633 57.475 1.00140.03 C ATOM 71 CD2 PHE 70 -21.884 31.847 55.313 1.00140.03 C ATOM 72 CE1 PHE 70 -20.002 32.594 57.164 1.00140.03 C ATOM 73 CE2 PHE 70 -20.953 32.808 54.996 1.00140.03 C ATOM 74 CZ PHE 70 -20.008 33.182 55.922 1.00140.03 C ATOM 75 C PHE 70 -25.165 29.942 57.752 1.00140.03 C ATOM 76 O PHE 70 -25.328 29.332 58.809 1.00140.03 O ATOM 77 N ASN 71 -25.977 29.790 56.689 1.00 94.85 N ATOM 78 CA ASN 71 -27.070 28.869 56.673 1.00 94.85 C ATOM 79 CB ASN 71 -27.959 29.020 55.426 1.00 94.85 C ATOM 80 CG ASN 71 -29.211 28.178 55.633 1.00 94.85 C ATOM 81 OD1 ASN 71 -29.866 28.260 56.672 1.00 94.85 O ATOM 82 ND2 ASN 71 -29.558 27.344 54.617 1.00 94.85 N ATOM 83 C ASN 71 -26.534 27.472 56.676 1.00 94.85 C ATOM 84 O ASN 71 -27.092 26.596 57.336 1.00 94.85 O ATOM 85 N CYS 72 -25.432 27.221 55.938 1.00 76.18 N ATOM 86 CA CYS 72 -24.961 25.868 55.840 1.00 76.18 C ATOM 87 CB CYS 72 -25.036 25.312 54.410 1.00 76.18 C ATOM 88 SG CYS 72 -24.080 26.299 53.230 1.00 76.18 S ATOM 89 C CYS 72 -23.544 25.754 56.310 1.00 76.18 C ATOM 90 O CYS 72 -22.743 26.681 56.200 1.00 76.18 O ATOM 91 N SER 73 -23.214 24.564 56.852 1.00 28.11 N ATOM 92 CA SER 73 -21.927 24.256 57.403 1.00 28.11 C ATOM 93 CB SER 73 -21.880 22.855 58.037 1.00 28.11 C ATOM 94 OG SER 73 -22.825 22.768 59.090 1.00 28.11 O ATOM 95 C SER 73 -20.892 24.277 56.323 1.00 28.11 C ATOM 96 O SER 73 -19.776 24.750 56.532 1.00 28.11 O ATOM 97 N SER 74 -21.238 23.764 55.129 1.00 21.82 N ATOM 98 CA SER 74 -20.280 23.679 54.065 1.00 21.82 C ATOM 99 CB SER 74 -20.850 23.000 52.807 1.00 21.82 C ATOM 100 OG SER 74 -21.901 23.784 52.261 1.00 21.82 O ATOM 101 C SER 74 -19.853 25.056 53.677 1.00 21.82 C ATOM 102 O SER 74 -18.675 25.291 53.406 1.00 21.82 O ATOM 103 N SER 75 -20.807 26.005 53.641 1.00 66.72 N ATOM 104 CA SER 75 -20.493 27.342 53.229 1.00 66.72 C ATOM 105 CB SER 75 -21.725 28.259 53.120 1.00 66.72 C ATOM 106 OG SER 75 -22.291 28.478 54.404 1.00 66.72 O ATOM 107 C SER 75 -19.573 27.958 54.231 1.00 66.72 C ATOM 108 O SER 75 -18.664 28.704 53.872 1.00 66.72 O ATOM 109 N LEU 76 -19.784 27.655 55.524 1.00102.77 N ATOM 110 CA LEU 76 -18.970 28.236 56.549 1.00102.77 C ATOM 111 CB LEU 76 -19.447 27.832 57.959 1.00102.77 C ATOM 112 CG LEU 76 -18.634 28.423 59.131 1.00102.77 C ATOM 113 CD1 LEU 76 -17.247 27.780 59.281 1.00102.77 C ATOM 114 CD2 LEU 76 -18.557 29.952 59.021 1.00102.77 C ATOM 115 C LEU 76 -17.561 27.766 56.351 1.00102.77 C ATOM 116 O LEU 76 -16.621 28.556 56.425 1.00102.77 O ATOM 117 N ASN 77 -17.380 26.466 56.049 1.00 34.95 N ATOM 118 CA ASN 77 -16.056 25.929 55.912 1.00 34.95 C ATOM 119 CB ASN 77 -16.024 24.414 55.652 1.00 34.95 C ATOM 120 CG ASN 77 -16.225 23.720 56.992 1.00 34.95 C ATOM 121 OD1 ASN 77 -15.770 24.204 58.028 1.00 34.95 O ATOM 122 ND2 ASN 77 -16.918 22.550 56.975 1.00 34.95 N ATOM 123 C ASN 77 -15.332 26.613 54.798 1.00 34.95 C ATOM 124 O ASN 77 -14.150 26.930 54.929 1.00 34.95 O ATOM 125 N ARG 78 -16.009 26.865 53.664 1.00121.65 N ATOM 126 CA ARG 78 -15.339 27.519 52.576 1.00121.65 C ATOM 127 CB ARG 78 -16.212 27.661 51.319 1.00121.65 C ATOM 128 CG ARG 78 -16.357 26.368 50.512 1.00121.65 C ATOM 129 CD ARG 78 -15.693 26.444 49.135 1.00121.65 C ATOM 130 NE ARG 78 -14.217 26.361 49.322 1.00121.65 N ATOM 131 CZ ARG 78 -13.565 25.176 49.132 1.00121.65 C ATOM 132 NH1 ARG 78 -14.253 24.074 48.714 1.00121.65 N ATOM 133 NH2 ARG 78 -12.219 25.100 49.348 1.00121.65 N ATOM 134 C ARG 78 -14.954 28.895 53.019 1.00121.65 C ATOM 135 O ARG 78 -13.873 29.382 52.689 1.00121.65 O ATOM 136 N HIS 79 -15.838 29.548 53.794 1.00 53.26 N ATOM 137 CA HIS 79 -15.623 30.890 54.253 1.00 53.26 C ATOM 138 ND1 HIS 79 -16.721 33.948 54.889 1.00 53.26 N ATOM 139 CG HIS 79 -16.572 32.792 55.619 1.00 53.26 C ATOM 140 CB HIS 79 -16.803 31.412 55.086 1.00 53.26 C ATOM 141 NE2 HIS 79 -16.090 34.562 56.931 1.00 53.26 N ATOM 142 CD2 HIS 79 -16.185 33.184 56.863 1.00 53.26 C ATOM 143 CE1 HIS 79 -16.421 34.978 55.722 1.00 53.26 C ATOM 144 C HIS 79 -14.401 30.951 55.117 1.00 53.26 C ATOM 145 O HIS 79 -13.606 31.881 55.006 1.00 53.26 O ATOM 146 N MET 80 -14.202 29.949 55.988 1.00 70.80 N ATOM 147 CA MET 80 -13.093 29.982 56.900 1.00 70.80 C ATOM 148 CB MET 80 -13.059 28.770 57.850 1.00 70.80 C ATOM 149 CG MET 80 -11.973 28.872 58.925 1.00 70.80 C ATOM 150 SD MET 80 -11.964 27.513 60.133 1.00 70.80 S ATOM 151 CE MET 80 -11.452 26.239 58.944 1.00 70.80 C ATOM 152 C MET 80 -11.826 29.990 56.105 1.00 70.80 C ATOM 153 O MET 80 -10.850 30.645 56.468 1.00 70.80 O ATOM 154 N ARG 81 -11.827 29.271 54.975 1.00118.95 N ATOM 155 CA ARG 81 -10.677 29.134 54.135 1.00118.95 C ATOM 156 CB ARG 81 -11.018 28.292 52.893 1.00118.95 C ATOM 157 CG ARG 81 -10.048 28.428 51.722 1.00118.95 C ATOM 158 CD ARG 81 -10.458 27.561 50.530 1.00118.95 C ATOM 159 NE ARG 81 -9.737 28.063 49.328 1.00118.95 N ATOM 160 CZ ARG 81 -10.352 28.963 48.504 1.00118.95 C ATOM 161 NH1 ARG 81 -11.622 29.384 48.773 1.00118.95 N ATOM 162 NH2 ARG 81 -9.695 29.442 47.407 1.00118.95 N ATOM 163 C ARG 81 -10.205 30.480 53.673 1.00118.95 C ATOM 164 O ARG 81 -9.004 30.743 53.664 1.00118.95 O ATOM 165 N ILE 82 -11.130 31.382 53.296 1.00 88.49 N ATOM 166 CA ILE 82 -10.709 32.633 52.731 1.00 88.49 C ATOM 167 CB ILE 82 -11.850 33.485 52.248 1.00 88.49 C ATOM 168 CG1 ILE 82 -12.735 33.935 53.419 1.00 88.49 C ATOM 169 CG2 ILE 82 -12.609 32.686 51.174 1.00 88.49 C ATOM 170 CD1 ILE 82 -13.742 35.019 53.037 1.00 88.49 C ATOM 171 C ILE 82 -9.928 33.436 53.726 1.00 88.49 C ATOM 172 O ILE 82 -8.865 33.962 53.399 1.00 88.49 O ATOM 173 N HIS 83 -10.409 33.545 54.979 1.00 44.08 N ATOM 174 CA HIS 83 -9.706 34.372 55.918 1.00 44.08 C ATOM 175 ND1 HIS 83 -11.557 36.670 57.495 1.00 44.08 N ATOM 176 CG HIS 83 -11.598 35.305 57.332 1.00 44.08 C ATOM 177 CB HIS 83 -10.375 34.436 57.303 1.00 44.08 C ATOM 178 NE2 HIS 83 -13.701 36.118 57.309 1.00 44.08 N ATOM 179 CD2 HIS 83 -12.917 34.982 57.220 1.00 44.08 C ATOM 180 CE1 HIS 83 -12.843 37.107 57.474 1.00 44.08 C ATOM 181 C HIS 83 -8.327 33.838 56.114 1.00 44.08 C ATOM 182 O HIS 83 -7.350 34.581 56.033 1.00 44.08 O ATOM 183 N THR 84 -8.205 32.523 56.358 1.00 66.46 N ATOM 184 CA THR 84 -6.902 31.981 56.592 1.00 66.46 C ATOM 185 CB THR 84 -6.929 30.578 57.116 1.00 66.46 C ATOM 186 OG1 THR 84 -7.662 30.524 58.332 1.00 66.46 O ATOM 187 CG2 THR 84 -5.481 30.122 57.357 1.00 66.46 C ATOM 188 C THR 84 -6.165 31.965 55.262 1.00 66.46 C ATOM 189 O THR 84 -5.145 32.698 55.146 1.00 66.46 O ATOM 190 OXT THR 84 -6.606 31.224 54.345 1.00 66.46 O