EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:00:06 REMARK 6 MODELLER OBJECTIVE FUNCTION: 114.7065 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 50.000 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1750.53198 REMARK 6 GA341 score: 0.93769 REMARK 6 Normalized DOPE score: -0.71226 REMARK 6 TEMPLATE: 2i13A02 75:A - 102:A MODELS 1: - 28: AT 50.0% ATOM 1 N GLU 81 -20.426 28.195 40.269 1.00 85.25 N ATOM 2 CA GLU 81 -19.861 26.825 40.225 1.00 85.25 C ATOM 3 CB GLU 81 -18.851 26.717 39.066 1.00 85.25 C ATOM 4 CG GLU 81 -17.709 27.735 39.127 1.00 85.25 C ATOM 5 CD GLU 81 -16.986 27.686 37.786 1.00 85.25 C ATOM 6 OE1 GLU 81 -16.417 26.613 37.452 1.00 85.25 O ATOM 7 OE2 GLU 81 -17.007 28.723 37.070 1.00 85.25 O ATOM 8 C GLU 81 -19.187 26.481 41.512 1.00 85.25 C ATOM 9 O GLU 81 -18.328 25.601 41.564 1.00 85.25 O ATOM 10 N LYS 82 -19.563 27.177 42.601 1.00 91.05 N ATOM 11 CA LYS 82 -18.974 26.869 43.869 1.00 91.05 C ATOM 12 CB LYS 82 -18.497 28.124 44.617 1.00 91.05 C ATOM 13 CG LYS 82 -17.370 28.871 43.893 1.00 91.05 C ATOM 14 CD LYS 82 -17.807 29.485 42.561 1.00 91.05 C ATOM 15 CE LYS 82 -16.707 30.276 41.848 1.00 91.05 C ATOM 16 NZ LYS 82 -17.212 30.806 40.560 1.00 91.05 N ATOM 17 C LYS 82 -20.036 26.193 44.680 1.00 91.05 C ATOM 18 O LYS 82 -20.880 26.818 45.320 1.00 91.05 O ATOM 19 N PRO 83 -19.970 24.894 44.622 1.00129.33 N ATOM 20 CA PRO 83 -20.903 23.982 45.224 1.00129.33 C ATOM 21 CD PRO 83 -18.861 24.217 43.974 1.00129.33 C ATOM 22 CB PRO 83 -20.508 22.602 44.690 1.00129.33 C ATOM 23 CG PRO 83 -19.009 22.742 44.379 1.00129.33 C ATOM 24 C PRO 83 -20.948 23.988 46.723 1.00129.33 C ATOM 25 O PRO 83 -21.969 23.575 47.271 1.00129.33 O ATOM 26 N PHE 84 -19.877 24.421 47.414 1.00 63.69 N ATOM 27 CA PHE 84 -19.877 24.281 48.846 1.00 63.69 C ATOM 28 CB PHE 84 -18.509 23.887 49.418 1.00 63.69 C ATOM 29 CG PHE 84 -18.125 22.584 48.825 1.00 63.69 C ATOM 30 CD1 PHE 84 -18.656 21.411 49.309 1.00 63.69 C ATOM 31 CD2 PHE 84 -17.221 22.543 47.790 1.00 63.69 C ATOM 32 CE1 PHE 84 -18.291 20.209 48.755 1.00 63.69 C ATOM 33 CE2 PHE 84 -16.854 21.343 47.234 1.00 63.69 C ATOM 34 CZ PHE 84 -17.392 20.174 47.716 1.00 63.69 C ATOM 35 C PHE 84 -20.190 25.594 49.481 1.00 63.69 C ATOM 36 O PHE 84 -19.454 26.563 49.302 1.00 63.69 O ATOM 37 N THR 85 -21.266 25.646 50.294 1.00 98.16 N ATOM 38 CA THR 85 -21.604 26.888 50.923 1.00 98.16 C ATOM 39 CB THR 85 -23.007 27.338 50.650 1.00 98.16 C ATOM 40 OG1 THR 85 -23.202 28.650 51.153 1.00 98.16 O ATOM 41 CG2 THR 85 -23.986 26.363 51.325 1.00 98.16 C ATOM 42 C THR 85 -21.462 26.731 52.405 1.00 98.16 C ATOM 43 O THR 85 -21.805 25.693 52.969 1.00 98.16 O ATOM 44 N CYS 86 -20.916 27.773 53.065 1.00 46.27 N ATOM 45 CA CYS 86 -20.725 27.785 54.489 1.00 46.27 C ATOM 46 CB CYS 86 -19.733 28.877 54.932 1.00 46.27 C ATOM 47 SG CYS 86 -19.478 28.950 56.733 1.00 46.27 S ATOM 48 C CYS 86 -22.043 28.074 55.136 1.00 46.27 C ATOM 49 O CYS 86 -22.719 29.040 54.795 1.00 46.27 O ATOM 50 N THR 87 -22.441 27.251 56.119 1.00111.10 N ATOM 51 CA THR 87 -23.715 27.458 56.740 1.00111.10 C ATOM 52 CB THR 87 -24.048 26.374 57.725 1.00111.10 C ATOM 53 OG1 THR 87 -25.317 26.611 58.319 1.00111.10 O ATOM 54 CG2 THR 87 -22.942 26.310 58.795 1.00111.10 C ATOM 55 C THR 87 -23.735 28.764 57.473 1.00111.10 C ATOM 56 O THR 87 -24.716 29.505 57.397 1.00111.10 O ATOM 57 N GLN 88 -22.666 29.068 58.236 1.00122.46 N ATOM 58 CA GLN 88 -22.710 30.249 59.050 1.00122.46 C ATOM 59 CB GLN 88 -21.587 30.246 60.103 1.00122.46 C ATOM 60 CG GLN 88 -21.692 29.007 60.999 1.00122.46 C ATOM 61 CD GLN 88 -20.562 28.975 62.013 1.00122.46 C ATOM 62 OE1 GLN 88 -19.815 29.940 62.157 1.00122.46 O ATOM 63 NE2 GLN 88 -20.428 27.833 62.741 1.00122.46 N ATOM 64 C GLN 88 -22.643 31.533 58.265 1.00122.46 C ATOM 65 O GLN 88 -23.496 32.405 58.424 1.00122.46 O ATOM 66 N CYS 89 -21.599 31.689 57.428 1.00113.61 N ATOM 67 CA CYS 89 -21.325 32.869 56.645 1.00113.61 C ATOM 68 CB CYS 89 -19.856 32.862 56.198 1.00113.61 C ATOM 69 SG CYS 89 -19.393 34.285 55.182 1.00113.61 S ATOM 70 C CYS 89 -22.183 32.997 55.418 1.00113.61 C ATOM 71 O CYS 89 -22.683 34.079 55.116 1.00113.61 O ATOM 72 N GLY 90 -22.375 31.891 54.671 1.00 28.92 N ATOM 73 CA GLY 90 -23.106 31.950 53.437 1.00 28.92 C ATOM 74 C GLY 90 -22.132 32.050 52.293 1.00 28.92 C ATOM 75 O GLY 90 -22.539 32.077 51.133 1.00 28.92 O ATOM 76 N LYS 91 -20.813 32.110 52.582 1.00102.06 N ATOM 77 CA LYS 91 -19.843 32.195 51.520 1.00102.06 C ATOM 78 CB LYS 91 -18.426 32.570 51.990 1.00102.06 C ATOM 79 CG LYS 91 -17.429 32.654 50.830 1.00102.06 C ATOM 80 CD LYS 91 -16.066 33.251 51.193 1.00102.06 C ATOM 81 CE LYS 91 -16.030 34.777 51.126 1.00102.06 C ATOM 82 NZ LYS 91 -16.614 35.352 52.359 1.00102.06 N ATOM 83 C LYS 91 -19.749 30.856 50.840 1.00102.06 C ATOM 84 O LYS 91 -19.876 29.811 51.479 1.00102.06 O ATOM 85 N SER 92 -19.518 30.860 49.506 1.00 96.48 N ATOM 86 CA SER 92 -19.450 29.631 48.758 1.00 96.48 C ATOM 87 CB SER 92 -20.429 29.602 47.572 1.00 96.48 C ATOM 88 OG SER 92 -20.198 30.724 46.737 1.00 96.48 O ATOM 89 C SER 92 -18.055 29.438 48.233 1.00 96.48 C ATOM 90 O SER 92 -17.331 30.404 47.991 1.00 96.48 O ATOM 91 N PHE 93 -17.642 28.159 48.066 1.00142.32 N ATOM 92 CA PHE 93 -16.303 27.866 47.630 1.00142.32 C ATOM 93 CB PHE 93 -15.414 27.297 48.751 1.00142.32 C ATOM 94 CG PHE 93 -15.212 28.348 49.793 1.00142.32 C ATOM 95 CD1 PHE 93 -16.135 28.521 50.799 1.00142.32 C ATOM 96 CD2 PHE 93 -14.103 29.163 49.763 1.00142.32 C ATOM 97 CE1 PHE 93 -15.955 29.489 51.760 1.00142.32 C ATOM 98 CE2 PHE 93 -13.917 30.131 50.721 1.00142.32 C ATOM 99 CZ PHE 93 -14.844 30.295 51.722 1.00142.32 C ATOM 100 C PHE 93 -16.339 26.822 46.557 1.00142.32 C ATOM 101 O PHE 93 -17.248 25.996 46.488 1.00142.32 O ATOM 102 N LYS 94 -15.336 26.871 45.660 1.00112.48 N ATOM 103 CA LYS 94 -15.203 25.913 44.603 1.00112.48 C ATOM 104 CB LYS 94 -14.241 26.359 43.484 1.00112.48 C ATOM 105 CG LYS 94 -12.811 26.669 43.923 1.00112.48 C ATOM 106 CD LYS 94 -11.873 26.892 42.734 1.00112.48 C ATOM 107 CE LYS 94 -10.481 27.392 43.111 1.00112.48 C ATOM 108 NZ LYS 94 -9.627 26.254 43.514 1.00112.48 N ATOM 109 C LYS 94 -14.774 24.584 45.153 1.00112.48 C ATOM 110 O LYS 94 -15.128 23.544 44.598 1.00112.48 O ATOM 111 N GLN 95 -13.982 24.575 46.250 1.00 38.69 N ATOM 112 CA GLN 95 -13.482 23.317 46.740 1.00 38.69 C ATOM 113 CB GLN 95 -11.948 23.205 46.702 1.00 38.69 C ATOM 114 CG GLN 95 -11.368 23.177 45.287 1.00 38.69 C ATOM 115 CD GLN 95 -9.856 23.054 45.402 1.00 38.69 C ATOM 116 OE1 GLN 95 -9.301 23.085 46.499 1.00 38.69 O ATOM 117 NE2 GLN 95 -9.170 22.908 44.235 1.00 38.69 N ATOM 118 C GLN 95 -13.892 23.078 48.162 1.00 38.69 C ATOM 119 O GLN 95 -14.012 23.998 48.970 1.00 38.69 O ATOM 120 N SER 96 -14.096 21.783 48.489 1.00 69.81 N ATOM 121 CA SER 96 -14.517 21.339 49.786 1.00 69.81 C ATOM 122 CB SER 96 -14.785 19.824 49.839 1.00 69.81 C ATOM 123 OG SER 96 -15.212 19.444 51.138 1.00 69.81 O ATOM 124 C SER 96 -13.442 21.644 50.789 1.00 69.81 C ATOM 125 O SER 96 -13.742 22.070 51.903 1.00 69.81 O ATOM 126 N SER 97 -12.156 21.454 50.421 1.00 61.44 N ATOM 127 CA SER 97 -11.077 21.673 51.347 1.00 61.44 C ATOM 128 CB SER 97 -9.682 21.364 50.773 1.00 61.44 C ATOM 129 OG SER 97 -8.688 21.651 51.746 1.00 61.44 O ATOM 130 C SER 97 -11.054 23.112 51.741 1.00 61.44 C ATOM 131 O SER 97 -10.784 23.437 52.896 1.00 61.44 O ATOM 132 N HIS 98 -11.331 24.018 50.786 1.00 36.47 N ATOM 133 CA HIS 98 -11.308 25.418 51.096 1.00 36.47 C ATOM 134 ND1 HIS 98 -9.948 25.742 48.008 1.00 36.47 N ATOM 135 CG HIS 98 -10.377 26.570 49.019 1.00 36.47 C ATOM 136 CB HIS 98 -11.578 26.326 49.881 1.00 36.47 C ATOM 137 NE2 HIS 98 -8.536 27.461 48.068 1.00 36.47 N ATOM 138 CD2 HIS 98 -9.505 27.614 49.043 1.00 36.47 C ATOM 139 CE1 HIS 98 -8.844 26.322 47.472 1.00 36.47 C ATOM 140 C HIS 98 -12.374 25.717 52.098 1.00 36.47 C ATOM 141 O HIS 98 -12.141 26.462 53.049 1.00 36.47 O ATOM 142 N VAL 99 -13.575 25.138 51.909 1.00 30.39 N ATOM 143 CA VAL 99 -14.669 25.417 52.792 1.00 30.39 C ATOM 144 CB VAL 99 -15.930 24.712 52.396 1.00 30.39 C ATOM 145 CG1 VAL 99 -17.000 24.991 53.465 1.00 30.39 C ATOM 146 CG2 VAL 99 -16.322 25.166 50.980 1.00 30.39 C ATOM 147 C VAL 99 -14.317 24.951 54.168 1.00 30.39 C ATOM 148 O VAL 99 -14.569 25.645 55.151 1.00 30.39 O ATOM 149 N THR 100 -13.695 23.763 54.273 1.00 29.64 N ATOM 150 CA THR 100 -13.377 23.199 55.553 1.00 29.64 C ATOM 151 CB THR 100 -12.677 21.877 55.458 1.00 29.64 C ATOM 152 OG1 THR 100 -13.483 20.942 54.756 1.00 29.64 O ATOM 153 CG2 THR 100 -12.399 21.368 56.883 1.00 29.64 C ATOM 154 C THR 100 -12.464 24.135 56.283 1.00 29.64 C ATOM 155 O THR 100 -12.621 24.345 57.484 1.00 29.64 O ATOM 156 N ARG 101 -11.480 24.725 55.577 1.00123.81 N ATOM 157 CA ARG 101 -10.550 25.627 56.203 1.00123.81 C ATOM 158 CB ARG 101 -9.447 26.104 55.239 1.00123.81 C ATOM 159 CG ARG 101 -8.434 27.054 55.883 1.00123.81 C ATOM 160 CD ARG 101 -7.248 27.408 54.977 1.00123.81 C ATOM 161 NE ARG 101 -7.770 28.176 53.809 1.00123.81 N ATOM 162 CZ ARG 101 -6.909 28.878 53.016 1.00123.81 C ATOM 163 NH1 ARG 101 -5.574 28.892 53.303 1.00123.81 N ATOM 164 NH2 ARG 101 -7.380 29.574 51.938 1.00123.81 N ATOM 165 C ARG 101 -11.303 26.830 56.690 1.00123.81 C ATOM 166 O ARG 101 -11.052 27.327 57.787 1.00123.81 O ATOM 167 N HIS 102 -12.266 27.316 55.883 1.00 58.75 N ATOM 168 CA HIS 102 -13.046 28.478 56.204 1.00 58.75 C ATOM 169 ND1 HIS 102 -14.626 31.277 55.300 1.00 58.75 N ATOM 170 CG HIS 102 -14.973 29.947 55.373 1.00 58.75 C ATOM 171 CB HIS 102 -14.048 28.803 55.079 1.00 58.75 C ATOM 172 NE2 HIS 102 -16.768 31.210 55.897 1.00 58.75 N ATOM 173 CD2 HIS 102 -16.285 29.925 55.739 1.00 58.75 C ATOM 174 CE1 HIS 102 -15.737 31.989 55.623 1.00 58.75 C ATOM 175 C HIS 102 -13.829 28.219 57.454 1.00 58.75 C ATOM 176 O HIS 102 -13.922 29.077 58.332 1.00 58.75 O ATOM 177 N MET 103 -14.383 27.001 57.572 1.00110.06 N ATOM 178 CA MET 103 -15.232 26.605 58.660 1.00110.06 C ATOM 179 CB MET 103 -15.710 25.150 58.498 1.00110.06 C ATOM 180 CG MET 103 -16.728 24.687 59.542 1.00110.06 C ATOM 181 SD MET 103 -17.294 22.972 59.322 1.00110.06 S ATOM 182 CE MET 103 -18.579 23.062 60.602 1.00110.06 C ATOM 183 C MET 103 -14.460 26.700 59.940 1.00110.06 C ATOM 184 O MET 103 -15.013 27.054 60.980 1.00110.06 O ATOM 185 N MET 104 -13.149 26.404 59.886 1.00 57.88 N ATOM 186 CA MET 104 -12.305 26.378 61.048 1.00 57.88 C ATOM 187 CB MET 104 -10.847 26.021 60.721 1.00 57.88 C ATOM 188 CG MET 104 -10.651 24.595 60.201 1.00 57.88 C ATOM 189 SD MET 104 -8.951 24.239 59.660 1.00 57.88 S ATOM 190 CE MET 104 -9.244 22.480 59.321 1.00 57.88 C ATOM 191 C MET 104 -12.280 27.728 61.686 1.00 57.88 C ATOM 192 O MET 104 -12.240 27.835 62.911 1.00 57.88 O ATOM 193 N ILE 105 -12.302 28.805 60.882 1.00 78.74 N ATOM 194 CA ILE 105 -12.209 30.104 61.479 1.00 78.74 C ATOM 195 CB ILE 105 -12.245 31.219 60.475 1.00 78.74 C ATOM 196 CG1 ILE 105 -11.030 31.139 59.534 1.00 78.74 C ATOM 197 CG2 ILE 105 -12.320 32.539 61.259 1.00 78.74 C ATOM 198 CD1 ILE 105 -9.692 31.305 60.259 1.00 78.74 C ATOM 199 C ILE 105 -13.367 30.287 62.411 1.00 78.74 C ATOM 200 O ILE 105 -13.193 30.733 63.544 1.00 78.74 O ATOM 201 N HIS 106 -14.587 29.925 61.975 1.00 51.39 N ATOM 202 CA HIS 106 -15.731 30.128 62.816 1.00 51.39 C ATOM 203 ND1 HIS 106 -17.233 31.977 60.840 1.00 51.39 N ATOM 204 CG HIS 106 -17.273 30.600 60.871 1.00 51.39 C ATOM 205 CB HIS 106 -17.055 29.780 62.112 1.00 51.39 C ATOM 206 NE2 HIS 106 -17.672 31.309 58.766 1.00 51.39 N ATOM 207 CD2 HIS 106 -17.541 30.209 59.595 1.00 51.39 C ATOM 208 CE1 HIS 106 -17.477 32.347 59.557 1.00 51.39 C ATOM 209 C HIS 106 -15.613 29.292 64.060 1.00 51.39 C ATOM 210 O HIS 106 -15.842 29.782 65.165 1.00 51.39 O ATOM 211 N THR 107 -15.225 28.009 63.926 1.00 84.39 N ATOM 212 CA THR 107 -15.147 27.177 65.092 1.00 84.39 C ATOM 213 CB THR 107 -14.765 25.751 64.783 1.00 84.39 C ATOM 214 OG1 THR 107 -14.875 24.946 65.947 1.00 84.39 O ATOM 215 CG2 THR 107 -13.327 25.698 64.245 1.00 84.39 C ATOM 216 C THR 107 -14.137 27.766 66.019 1.00 84.39 C ATOM 217 O THR 107 -14.371 27.848 67.223 1.00 84.39 O ATOM 218 N GLY 108 -12.990 28.215 65.479 1.00 7.93 N ATOM 219 CA GLY 108 -11.998 28.801 66.325 1.00 7.93 C ATOM 220 C GLY 108 -12.469 30.219 66.620 1.00 7.93 C ATOM 221 O GLY 108 -11.719 30.960 67.307 1.00 7.93 O ATOM 222 OXT GLY 108 -13.584 30.584 66.160 1.00 7.93 O