EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:16:24 REMARK 6 MODELLER OBJECTIVE FUNCTION: 84.3138 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 43.478 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1539.72168 REMARK 6 GA341 score: 0.99894 REMARK 6 Normalized DOPE score: -0.44980 REMARK 6 TEMPLATE: 2i13A02 78:A - 100:A MODELS 1: - 23: AT 43.5% ATOM 1 N PHE 61 -14.618 32.724 57.042 1.00 33.48 N ATOM 2 CA PHE 61 -14.968 32.932 58.464 1.00 33.48 C ATOM 3 CB PHE 61 -13.867 32.378 59.387 1.00 33.48 C ATOM 4 CG PHE 61 -13.905 30.894 59.281 1.00 33.48 C ATOM 5 CD1 PHE 61 -14.776 30.164 60.056 1.00 33.48 C ATOM 6 CD2 PHE 61 -13.074 30.233 58.409 1.00 33.48 C ATOM 7 CE1 PHE 61 -14.814 28.793 59.955 1.00 33.48 C ATOM 8 CE2 PHE 61 -13.106 28.862 58.305 1.00 33.48 C ATOM 9 CZ PHE 61 -13.981 28.138 59.081 1.00 33.48 C ATOM 10 C PHE 61 -15.160 34.380 58.752 1.00 33.48 C ATOM 11 O PHE 61 -14.384 35.225 58.310 1.00 33.48 O ATOM 12 N THR 62 -16.225 34.705 59.505 1.00102.94 N ATOM 13 CA THR 62 -16.478 36.084 59.782 1.00102.94 C ATOM 14 CB THR 62 -17.843 36.540 59.374 1.00102.94 C ATOM 15 OG1 THR 62 -18.832 35.854 60.126 1.00102.94 O ATOM 16 CG2 THR 62 -18.019 36.263 57.874 1.00102.94 C ATOM 17 C THR 62 -16.376 36.294 61.251 1.00102.94 C ATOM 18 O THR 62 -16.709 35.417 62.049 1.00102.94 O ATOM 19 N CYS 63 -15.865 37.480 61.631 1.00 41.66 N ATOM 20 CA CYS 63 -15.740 37.837 63.009 1.00 41.66 C ATOM 21 CB CYS 63 -14.841 39.068 63.233 1.00 41.66 C ATOM 22 SG CYS 63 -14.685 39.527 64.983 1.00 41.66 S ATOM 23 C CYS 63 -17.112 38.177 63.478 1.00 41.66 C ATOM 24 O CYS 63 -17.849 38.907 62.818 1.00 41.66 O ATOM 25 N THR 64 -17.500 37.638 64.643 1.00106.74 N ATOM 26 CA THR 64 -18.817 37.892 65.133 1.00106.74 C ATOM 27 CB THR 64 -19.108 37.124 66.384 1.00106.74 C ATOM 28 OG1 THR 64 -18.236 37.531 67.427 1.00106.74 O ATOM 29 CG2 THR 64 -18.883 35.637 66.079 1.00106.74 C ATOM 30 C THR 64 -18.950 39.345 65.449 1.00106.74 C ATOM 31 O THR 64 -19.971 39.964 65.151 1.00106.74 O ATOM 32 N GLN 65 -17.919 39.928 66.089 1.00 70.19 N ATOM 33 CA GLN 65 -18.049 41.286 66.526 1.00 70.19 C ATOM 34 CB GLN 65 -16.892 41.696 67.450 1.00 70.19 C ATOM 35 CG GLN 65 -17.130 43.008 68.198 1.00 70.19 C ATOM 36 CD GLN 65 -16.089 43.079 69.305 1.00 70.19 C ATOM 37 OE1 GLN 65 -15.259 42.183 69.449 1.00 70.19 O ATOM 38 NE2 GLN 65 -16.136 44.168 70.118 1.00 70.19 N ATOM 39 C GLN 65 -18.104 42.262 65.383 1.00 70.19 C ATOM 40 O GLN 65 -19.055 43.034 65.276 1.00 70.19 O ATOM 41 N CYS 66 -17.079 42.256 64.505 1.00106.60 N ATOM 42 CA CYS 66 -17.001 43.184 63.402 1.00106.60 C ATOM 43 CB CYS 66 -15.644 43.176 62.686 1.00106.60 C ATOM 44 SG CYS 66 -14.231 43.558 63.746 1.00106.60 S ATOM 45 C CYS 66 -17.953 42.819 62.314 1.00106.60 C ATOM 46 O CYS 66 -18.664 43.665 61.773 1.00106.60 O ATOM 47 N GLY 67 -17.981 41.518 61.973 1.00 28.52 N ATOM 48 CA GLY 67 -18.721 41.078 60.831 1.00 28.52 C ATOM 49 C GLY 67 -17.750 40.999 59.686 1.00 28.52 C ATOM 50 O GLY 67 -18.134 40.737 58.548 1.00 28.52 O ATOM 51 N LYS 68 -16.451 41.231 59.969 1.00 69.46 N ATOM 52 CA LYS 68 -15.407 41.207 58.978 1.00 69.46 C ATOM 53 CB LYS 68 -14.103 41.823 59.518 1.00 69.46 C ATOM 54 CG LYS 68 -13.092 42.248 58.454 1.00 69.46 C ATOM 55 CD LYS 68 -12.018 43.176 59.023 1.00 69.46 C ATOM 56 CE LYS 68 -11.018 43.691 57.990 1.00 69.46 C ATOM 57 NZ LYS 68 -10.127 44.690 58.623 1.00 69.46 N ATOM 58 C LYS 68 -15.149 39.778 58.598 1.00 69.46 C ATOM 59 O LYS 68 -15.157 38.886 59.445 1.00 69.46 O ATOM 60 N SER 69 -14.896 39.528 57.293 1.00 47.42 N ATOM 61 CA SER 69 -14.714 38.181 56.819 1.00 47.42 C ATOM 62 CB SER 69 -15.545 37.852 55.566 1.00 47.42 C ATOM 63 OG SER 69 -16.932 37.933 55.857 1.00 47.42 O ATOM 64 C SER 69 -13.280 37.986 56.449 1.00 47.42 C ATOM 65 O SER 69 -12.595 38.921 56.037 1.00 47.42 O ATOM 66 N PHE 70 -12.782 36.740 56.605 1.00141.72 N ATOM 67 CA PHE 70 -11.406 36.476 56.305 1.00141.72 C ATOM 68 CB PHE 70 -10.548 36.263 57.565 1.00141.72 C ATOM 69 CG PHE 70 -10.465 37.573 58.275 1.00141.72 C ATOM 70 CD1 PHE 70 -11.434 37.930 59.182 1.00141.72 C ATOM 71 CD2 PHE 70 -9.435 38.454 58.028 1.00141.72 C ATOM 72 CE1 PHE 70 -11.373 39.136 59.840 1.00141.72 C ATOM 73 CE2 PHE 70 -9.369 39.663 58.684 1.00141.72 C ATOM 74 CZ PHE 70 -10.338 40.006 59.594 1.00141.72 C ATOM 75 C PHE 70 -11.318 35.245 55.464 1.00141.72 C ATOM 76 O PHE 70 -12.176 34.363 55.501 1.00141.72 O ATOM 77 N ASN 71 -10.257 35.202 54.640 1.00 55.96 N ATOM 78 CA ASN 71 -9.979 34.115 53.756 1.00 55.96 C ATOM 79 CB ASN 71 -8.835 34.435 52.779 1.00 55.96 C ATOM 80 CG ASN 71 -7.540 34.589 53.571 1.00 55.96 C ATOM 81 OD1 ASN 71 -6.547 33.923 53.282 1.00 55.96 O ATOM 82 ND2 ASN 71 -7.530 35.487 54.593 1.00 55.96 N ATOM 83 C ASN 71 -9.576 32.916 54.559 1.00 55.96 C ATOM 84 O ASN 71 -9.948 31.792 54.225 1.00 55.96 O ATOM 85 N CYS 72 -8.801 33.118 55.644 1.00 72.43 N ATOM 86 CA CYS 72 -8.323 31.971 56.360 1.00 72.43 C ATOM 87 CB CYS 72 -6.789 31.858 56.353 1.00 72.43 C ATOM 88 SG CYS 72 -6.205 30.343 57.158 1.00 72.43 S ATOM 89 C CYS 72 -8.761 32.029 57.790 1.00 72.43 C ATOM 90 O CYS 72 -8.913 33.098 58.379 1.00 72.43 O ATOM 91 N SER 73 -8.968 30.833 58.377 1.00 66.29 N ATOM 92 CA SER 73 -9.415 30.674 59.731 1.00 66.29 C ATOM 93 CB SER 73 -9.666 29.204 60.104 1.00 66.29 C ATOM 94 OG SER 73 -10.103 29.112 61.451 1.00 66.29 O ATOM 95 C SER 73 -8.372 31.184 60.669 1.00 66.29 C ATOM 96 O SER 73 -8.690 31.817 61.673 1.00 66.29 O ATOM 97 N SER 74 -7.091 30.921 60.362 1.00 58.57 N ATOM 98 CA SER 74 -6.031 31.296 61.251 1.00 58.57 C ATOM 99 CB SER 74 -4.650 30.846 60.746 1.00 58.57 C ATOM 100 OG SER 74 -3.643 31.241 61.665 1.00 58.57 O ATOM 101 C SER 74 -6.009 32.783 61.365 1.00 58.57 C ATOM 102 O SER 74 -5.810 33.325 62.451 1.00 58.57 O ATOM 103 N SER 75 -6.221 33.492 60.240 1.00 25.73 N ATOM 104 CA SER 75 -6.172 34.927 60.262 1.00 25.73 C ATOM 105 CB SER 75 -6.278 35.542 58.857 1.00 25.73 C ATOM 106 OG SER 75 -5.148 35.163 58.083 1.00 25.73 O ATOM 107 C SER 75 -7.301 35.454 61.094 1.00 25.73 C ATOM 108 O SER 75 -7.139 36.427 61.828 1.00 25.73 O ATOM 109 N LEU 76 -8.479 34.813 61.004 1.00109.65 N ATOM 110 CA LEU 76 -9.630 35.238 61.750 1.00109.65 C ATOM 111 CB LEU 76 -10.882 34.413 61.382 1.00109.65 C ATOM 112 CG LEU 76 -12.150 34.720 62.202 1.00109.65 C ATOM 113 CD1 LEU 76 -12.088 34.091 63.606 1.00109.65 C ATOM 114 CD2 LEU 76 -12.438 36.231 62.237 1.00109.65 C ATOM 115 C LEU 76 -9.343 35.086 63.210 1.00109.65 C ATOM 116 O LEU 76 -9.686 35.947 64.021 1.00109.65 O ATOM 117 N ASN 77 -8.673 33.980 63.578 1.00 66.58 N ATOM 118 CA ASN 77 -8.406 33.680 64.955 1.00 66.58 C ATOM 119 CB ASN 77 -7.619 32.363 65.114 1.00 66.58 C ATOM 120 CG ASN 77 -7.561 31.993 66.591 1.00 66.58 C ATOM 121 OD1 ASN 77 -7.146 32.785 67.436 1.00 66.58 O ATOM 122 ND2 ASN 77 -7.995 30.745 66.912 1.00 66.58 N ATOM 123 C ASN 77 -7.577 34.772 65.543 1.00 66.58 C ATOM 124 O ASN 77 -7.850 35.245 66.645 1.00 66.58 O ATOM 125 N ARG 78 -6.540 35.213 64.811 1.00104.95 N ATOM 126 CA ARG 78 -5.655 36.213 65.328 1.00104.95 C ATOM 127 CB ARG 78 -4.473 36.499 64.387 1.00104.95 C ATOM 128 CG ARG 78 -3.806 35.232 63.833 1.00104.95 C ATOM 129 CD ARG 78 -3.460 34.159 64.868 1.00104.95 C ATOM 130 NE ARG 78 -2.189 34.551 65.539 1.00104.95 N ATOM 131 CZ ARG 78 -0.995 34.258 64.942 1.00104.95 C ATOM 132 NH1 ARG 78 -0.972 33.681 63.707 1.00104.95 N ATOM 133 NH2 ARG 78 0.179 34.543 65.579 1.00104.95 N ATOM 134 C ARG 78 -6.426 37.488 65.491 1.00104.95 C ATOM 135 O ARG 78 -6.270 38.192 66.488 1.00104.95 O ATOM 136 N HIS 79 -7.300 37.793 64.508 1.00 50.85 N ATOM 137 CA HIS 79 -8.077 39.003 64.460 1.00 50.85 C ATOM 138 ND1 HIS 79 -9.194 41.585 62.735 1.00 50.85 N ATOM 139 CG HIS 79 -9.725 40.365 63.086 1.00 50.85 C ATOM 140 CB HIS 79 -8.927 39.099 63.179 1.00 50.85 C ATOM 141 NE2 HIS 79 -11.358 41.921 63.121 1.00 50.85 N ATOM 142 CD2 HIS 79 -11.048 40.587 63.319 1.00 50.85 C ATOM 143 CE1 HIS 79 -10.214 42.481 62.771 1.00 50.85 C ATOM 144 C HIS 79 -9.012 39.072 65.626 1.00 50.85 C ATOM 145 O HIS 79 -9.172 40.126 66.241 1.00 50.85 O ATOM 146 N MET 80 -9.629 37.931 65.976 1.00110.52 N ATOM 147 CA MET 80 -10.609 37.874 67.021 1.00110.52 C ATOM 148 CB MET 80 -11.183 36.455 67.193 1.00110.52 C ATOM 149 CG MET 80 -12.443 36.385 68.057 1.00110.52 C ATOM 150 SD MET 80 -13.246 34.754 68.071 1.00110.52 S ATOM 151 CE MET 80 -13.875 34.895 66.373 1.00110.52 C ATOM 152 C MET 80 -9.944 38.278 68.296 1.00110.52 C ATOM 153 O MET 80 -10.534 38.944 69.146 1.00110.52 O ATOM 154 N ARG 81 -8.670 37.890 68.439 1.00131.07 N ATOM 155 CA ARG 81 -7.911 38.150 69.621 1.00131.07 C ATOM 156 CB ARG 81 -6.472 37.641 69.472 1.00131.07 C ATOM 157 CG ARG 81 -5.534 38.057 70.599 1.00131.07 C ATOM 158 CD ARG 81 -4.094 37.630 70.325 1.00131.07 C ATOM 159 NE ARG 81 -3.230 38.262 71.358 1.00131.07 N ATOM 160 CZ ARG 81 -1.875 38.277 71.189 1.00131.07 C ATOM 161 NH1 ARG 81 -1.317 37.711 70.078 1.00131.07 N ATOM 162 NH2 ARG 81 -1.072 38.872 72.118 1.00131.07 N ATOM 163 C ARG 81 -7.842 39.625 69.868 1.00131.07 C ATOM 164 O ARG 81 -8.005 40.069 71.003 1.00131.07 O ATOM 165 N ILE 82 -7.628 40.437 68.818 1.00 31.08 N ATOM 166 CA ILE 82 -7.443 41.841 69.053 1.00 31.08 C ATOM 167 CB ILE 82 -7.172 42.626 67.802 1.00 31.08 C ATOM 168 CG1 ILE 82 -5.831 42.204 67.180 1.00 31.08 C ATOM 169 CG2 ILE 82 -7.236 44.120 68.162 1.00 31.08 C ATOM 170 CD1 ILE 82 -5.588 42.796 65.793 1.00 31.08 C ATOM 171 C ILE 82 -8.662 42.431 69.686 1.00 31.08 C ATOM 172 O ILE 82 -8.561 43.139 70.687 1.00 31.08 O ATOM 173 N HIS 83 -9.859 42.142 69.145 1.00 29.22 N ATOM 174 CA HIS 83 -11.021 42.754 69.715 1.00 29.22 C ATOM 175 ND1 HIS 83 -12.120 44.727 67.378 1.00 29.22 N ATOM 176 CG HIS 83 -12.096 43.357 67.518 1.00 29.22 C ATOM 177 CB HIS 83 -12.270 42.642 68.826 1.00 29.22 C ATOM 178 NE2 HIS 83 -11.777 43.886 65.348 1.00 29.22 N ATOM 179 CD2 HIS 83 -11.886 42.858 66.269 1.00 29.22 C ATOM 180 CE1 HIS 83 -11.926 44.988 66.061 1.00 29.22 C ATOM 181 C HIS 83 -11.320 42.085 71.047 1.00 29.22 C ATOM 182 O HIS 83 -11.233 42.783 72.093 1.00 29.22 O ATOM 183 OXT HIS 83 -11.648 40.871 71.038 1.00 29.22 O