EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:08:56 REMARK 6 MODELLER OBJECTIVE FUNCTION: 65.5046 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 50.000 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1064.59167 REMARK 6 GA341 score: 0.90977 REMARK 6 Normalized DOPE score: -0.42678 REMARK 6 TEMPLATE: 2i13A02 79:A - 98:A MODELS 1: - 20: AT 50.0% ATOM 1 N THR 69 -11.861 25.739 67.325 1.00 24.42 N ATOM 2 CA THR 69 -10.528 26.368 67.444 1.00 24.42 C ATOM 3 CB THR 69 -9.841 25.895 68.688 1.00 24.42 C ATOM 4 OG1 THR 69 -10.626 26.220 69.825 1.00 24.42 O ATOM 5 CG2 THR 69 -8.456 26.560 68.778 1.00 24.42 C ATOM 6 C THR 69 -9.663 26.033 66.279 1.00 24.42 C ATOM 7 O THR 69 -9.801 24.980 65.657 1.00 24.42 O ATOM 8 N CYS 70 -8.753 26.959 65.933 1.00 96.86 N ATOM 9 CA CYS 70 -7.869 26.696 64.845 1.00 96.86 C ATOM 10 CB CYS 70 -7.036 27.916 64.427 1.00 96.86 C ATOM 11 SG CYS 70 -8.045 29.285 63.802 1.00 96.86 S ATOM 12 C CYS 70 -6.894 25.689 65.348 1.00 96.86 C ATOM 13 O CYS 70 -6.369 25.823 66.451 1.00 96.86 O ATOM 14 N THR 71 -6.639 24.629 64.564 1.00102.50 N ATOM 15 CA THR 71 -5.688 23.680 65.050 1.00102.50 C ATOM 16 CB THR 71 -5.569 22.456 64.193 1.00102.50 C ATOM 17 OG1 THR 71 -5.134 22.803 62.886 1.00102.50 O ATOM 18 CG2 THR 71 -6.944 21.775 64.130 1.00102.50 C ATOM 19 C THR 71 -4.354 24.346 65.083 1.00102.50 C ATOM 20 O THR 71 -3.605 24.216 66.051 1.00102.50 O ATOM 21 N GLN 72 -4.009 25.062 63.995 1.00140.18 N ATOM 22 CA GLN 72 -2.714 25.675 63.945 1.00140.18 C ATOM 23 CB GLN 72 -2.384 26.232 62.551 1.00140.18 C ATOM 24 CG GLN 72 -2.110 25.154 61.502 1.00140.18 C ATOM 25 CD GLN 72 -0.640 24.765 61.618 1.00140.18 C ATOM 26 OE1 GLN 72 -0.125 23.984 60.820 1.00140.18 O ATOM 27 NE2 GLN 72 0.059 25.336 62.635 1.00140.18 N ATOM 28 C GLN 72 -2.601 26.824 64.900 1.00140.18 C ATOM 29 O GLN 72 -1.709 26.852 65.747 1.00140.18 O ATOM 30 N CYS 73 -3.522 27.802 64.780 1.00 86.51 N ATOM 31 CA CYS 73 -3.457 29.009 65.560 1.00 86.51 C ATOM 32 CB CYS 73 -4.436 30.080 65.044 1.00 86.51 C ATOM 33 SG CYS 73 -4.371 31.624 65.998 1.00 86.51 S ATOM 34 C CYS 73 -3.773 28.747 67.001 1.00 86.51 C ATOM 35 O CYS 73 -3.042 29.171 67.897 1.00 86.51 O ATOM 36 N GLY 74 -4.875 28.018 67.262 1.00 25.63 N ATOM 37 CA GLY 74 -5.273 27.749 68.612 1.00 25.63 C ATOM 38 C GLY 74 -6.300 28.757 69.032 1.00 25.63 C ATOM 39 O GLY 74 -6.877 28.634 70.112 1.00 25.63 O ATOM 40 N LYS 75 -6.570 29.787 68.200 1.00127.62 N ATOM 41 CA LYS 75 -7.547 30.741 68.640 1.00127.62 C ATOM 42 CB LYS 75 -7.467 32.132 67.984 1.00127.62 C ATOM 43 CG LYS 75 -7.986 32.210 66.553 1.00127.62 C ATOM 44 CD LYS 75 -8.267 33.652 66.127 1.00127.62 C ATOM 45 CE LYS 75 -7.044 34.567 66.208 1.00127.62 C ATOM 46 NZ LYS 75 -7.441 35.967 65.936 1.00127.62 N ATOM 47 C LYS 75 -8.905 30.173 68.398 1.00127.62 C ATOM 48 O LYS 75 -9.126 29.438 67.435 1.00127.62 O ATOM 49 N SER 76 -9.862 30.505 69.285 1.00 93.82 N ATOM 50 CA SER 76 -11.173 29.942 69.165 1.00 93.82 C ATOM 51 CB SER 76 -11.695 29.325 70.475 1.00 93.82 C ATOM 52 OG SER 76 -11.707 30.298 71.509 1.00 93.82 O ATOM 53 C SER 76 -12.127 31.005 68.725 1.00 93.82 C ATOM 54 O SER 76 -11.869 32.199 68.880 1.00 93.82 O ATOM 55 N PHE 77 -13.259 30.577 68.131 1.00142.06 N ATOM 56 CA PHE 77 -14.245 31.490 67.628 1.00142.06 C ATOM 57 CB PHE 77 -14.367 31.463 66.094 1.00142.06 C ATOM 58 CG PHE 77 -13.098 32.006 65.535 1.00142.06 C ATOM 59 CD1 PHE 77 -12.001 31.193 65.384 1.00142.06 C ATOM 60 CD2 PHE 77 -12.998 33.332 65.184 1.00142.06 C ATOM 61 CE1 PHE 77 -10.824 31.691 64.874 1.00142.06 C ATOM 62 CE2 PHE 77 -11.826 33.837 64.672 1.00142.06 C ATOM 63 CZ PHE 77 -10.739 33.013 64.510 1.00142.06 C ATOM 64 C PHE 77 -15.577 31.081 68.168 1.00142.06 C ATOM 65 O PHE 77 -15.779 29.941 68.583 1.00142.06 O ATOM 66 N GLY 78 -16.511 32.048 68.210 1.00 24.80 N ATOM 67 CA GLY 78 -17.848 31.820 68.669 1.00 24.80 C ATOM 68 C GLY 78 -18.567 30.915 67.713 1.00 24.80 C ATOM 69 O GLY 78 -19.344 30.059 68.134 1.00 24.80 O ATOM 70 N LYS 79 -18.343 31.090 66.391 1.00 36.50 N ATOM 71 CA LYS 79 -19.108 30.328 65.440 1.00 36.50 C ATOM 72 CB LYS 79 -19.920 31.202 64.471 1.00 36.50 C ATOM 73 CG LYS 79 -20.969 32.080 65.156 1.00 36.50 C ATOM 74 CD LYS 79 -21.526 33.173 64.240 1.00 36.50 C ATOM 75 CE LYS 79 -22.608 34.040 64.883 1.00 36.50 C ATOM 76 NZ LYS 79 -23.083 35.052 63.910 1.00 36.50 N ATOM 77 C LYS 79 -18.209 29.483 64.590 1.00 36.50 C ATOM 78 O LYS 79 -17.071 29.847 64.296 1.00 36.50 O ATOM 79 N LYS 80 -18.727 28.311 64.165 1.00 86.51 N ATOM 80 CA LYS 80 -18.002 27.386 63.339 1.00 86.51 C ATOM 81 CB LYS 80 -18.759 26.073 63.085 1.00 86.51 C ATOM 82 CG LYS 80 -18.952 25.212 64.334 1.00 86.51 C ATOM 83 CD LYS 80 -19.800 23.968 64.067 1.00 86.51 C ATOM 84 CE LYS 80 -21.293 24.239 63.878 1.00 86.51 C ATOM 85 NZ LYS 80 -21.985 22.976 63.534 1.00 86.51 N ATOM 86 C LYS 80 -17.744 28.003 62.001 1.00 86.51 C ATOM 87 O LYS 80 -16.668 27.838 61.429 1.00 86.51 O ATOM 88 N GLY 81 -18.734 28.732 61.461 1.00 18.64 N ATOM 89 CA GLY 81 -18.597 29.307 60.154 1.00 18.64 C ATOM 90 C GLY 81 -17.471 30.293 60.157 1.00 18.64 C ATOM 91 O GLY 81 -16.725 30.397 59.184 1.00 18.64 O ATOM 92 N ASN 82 -17.336 31.070 61.248 1.00 33.44 N ATOM 93 CA ASN 82 -16.326 32.089 61.331 1.00 33.44 C ATOM 94 CB ASN 82 -16.461 32.961 62.590 1.00 33.44 C ATOM 95 CG ASN 82 -17.777 33.720 62.487 1.00 33.44 C ATOM 96 OD1 ASN 82 -18.394 33.783 61.425 1.00 33.44 O ATOM 97 ND2 ASN 82 -18.217 34.324 63.623 1.00 33.44 N ATOM 98 C ASN 82 -14.978 31.443 61.356 1.00 33.44 C ATOM 99 O ASN 82 -14.029 31.942 60.751 1.00 33.44 O ATOM 100 N LEU 83 -14.859 30.306 62.064 1.00106.14 N ATOM 101 CA LEU 83 -13.597 29.638 62.164 1.00106.14 C ATOM 102 CB LEU 83 -13.654 28.434 63.125 1.00106.14 C ATOM 103 CG LEU 83 -12.328 27.663 63.300 1.00106.14 C ATOM 104 CD1 LEU 83 -11.948 26.836 62.062 1.00106.14 C ATOM 105 CD2 LEU 83 -11.208 28.608 63.762 1.00106.14 C ATOM 106 C LEU 83 -13.210 29.178 60.792 1.00106.14 C ATOM 107 O LEU 83 -12.044 29.251 60.407 1.00106.14 O ATOM 108 N LYS 84 -14.200 28.721 60.000 1.00 59.83 N ATOM 109 CA LYS 84 -13.926 28.193 58.693 1.00 59.83 C ATOM 110 CB LYS 84 -15.196 27.784 57.930 1.00 59.83 C ATOM 111 CG LYS 84 -15.945 26.611 58.558 1.00 59.83 C ATOM 112 CD LYS 84 -17.362 26.448 58.007 1.00 59.83 C ATOM 113 CE LYS 84 -18.097 25.239 58.586 1.00 59.83 C ATOM 114 NZ LYS 84 -17.461 23.994 58.100 1.00 59.83 N ATOM 115 C LYS 84 -13.270 29.248 57.863 1.00 59.83 C ATOM 116 O LYS 84 -12.270 28.986 57.194 1.00 59.83 O ATOM 117 N ILE 85 -13.808 30.479 57.889 1.00 76.90 N ATOM 118 CA ILE 85 -13.245 31.514 57.076 1.00 76.90 C ATOM 119 CB ILE 85 -14.032 32.798 57.087 1.00 76.90 C ATOM 120 CG1 ILE 85 -13.582 33.700 55.926 1.00 76.90 C ATOM 121 CG2 ILE 85 -13.890 33.460 58.467 1.00 76.90 C ATOM 122 CD1 ILE 85 -14.499 34.896 55.680 1.00 76.90 C ATOM 123 C ILE 85 -11.856 31.787 57.558 1.00 76.90 C ATOM 124 O ILE 85 -10.941 31.992 56.762 1.00 76.90 O ATOM 125 N HIS 86 -11.654 31.788 58.888 1.00 44.94 N ATOM 126 CA HIS 86 -10.350 32.085 59.398 1.00 44.94 C ATOM 127 ND1 HIS 86 -8.455 33.865 61.273 1.00 44.94 N ATOM 128 CG HIS 86 -8.948 32.588 61.439 1.00 44.94 C ATOM 129 CB HIS 86 -10.286 32.133 60.934 1.00 44.94 C ATOM 130 NE2 HIS 86 -6.909 32.725 62.395 1.00 44.94 N ATOM 131 CD2 HIS 86 -7.991 31.907 62.124 1.00 44.94 C ATOM 132 CE1 HIS 86 -7.234 33.890 61.864 1.00 44.94 C ATOM 133 C HIS 86 -9.402 31.037 58.916 1.00 44.94 C ATOM 134 O HIS 86 -8.264 31.338 58.561 1.00 44.94 O ATOM 135 N MET 87 -9.851 29.770 58.880 1.00 27.85 N ATOM 136 CA MET 87 -8.976 28.724 58.444 1.00 27.85 C ATOM 137 CB MET 87 -9.654 27.345 58.412 1.00 27.85 C ATOM 138 CG MET 87 -10.025 26.785 59.784 1.00 27.85 C ATOM 139 SD MET 87 -10.858 25.170 59.715 1.00 27.85 S ATOM 140 CE MET 87 -9.345 24.238 59.344 1.00 27.85 C ATOM 141 C MET 87 -8.575 29.024 57.039 1.00 27.85 C ATOM 142 O MET 87 -7.400 28.923 56.688 1.00 27.85 O ATOM 143 N ARG 88 -9.542 29.422 56.192 1.00 37.65 N ATOM 144 CA ARG 88 -9.204 29.690 54.827 1.00 37.65 C ATOM 145 CB ARG 88 -10.420 29.723 53.886 1.00 37.65 C ATOM 146 CG ARG 88 -11.049 28.352 53.634 1.00 37.65 C ATOM 147 CD ARG 88 -12.200 28.383 52.625 1.00 37.65 C ATOM 148 NE ARG 88 -12.629 26.974 52.398 1.00 37.65 N ATOM 149 CZ ARG 88 -13.289 26.639 51.250 1.00 37.65 C ATOM 150 NH1 ARG 88 -13.557 27.601 50.319 1.00 37.65 N ATOM 151 NH2 ARG 88 -13.676 25.349 51.031 1.00 37.65 N ATOM 152 C ARG 88 -8.531 31.055 54.761 1.00 37.65 C ATOM 153 O ARG 88 -9.000 31.918 53.971 1.00 37.65 O ATOM 154 OXT ARG 88 -7.526 31.246 55.497 1.00 37.65 O