EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:01:27 REMARK 6 MODELLER OBJECTIVE FUNCTION: 150.4453 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 51.724 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1779.44153 REMARK 6 GA341 score: 0.93459 REMARK 6 Normalized DOPE score: -0.36387 REMARK 6 TEMPLATE: 2em6A01 12:A - 40:A MODELS 1: - 29: AT 51.7% ATOM 1 N ARG 65 -7.571 -5.952 -8.773 1.00 94.50 N ATOM 2 CA ARG 65 -7.863 -4.549 -8.428 1.00 94.50 C ATOM 3 CB ARG 65 -8.999 -4.471 -7.395 1.00 94.50 C ATOM 4 CG ARG 65 -8.711 -5.247 -6.104 1.00 94.50 C ATOM 5 CD ARG 65 -9.846 -5.165 -5.080 1.00 94.50 C ATOM 6 NE ARG 65 -9.590 -6.200 -4.038 1.00 94.50 N ATOM 7 CZ ARG 65 -10.255 -6.137 -2.848 1.00 94.50 C ATOM 8 NH1 ARG 65 -11.104 -5.096 -2.610 1.00 94.50 N ATOM 9 NH2 ARG 65 -10.090 -7.114 -1.908 1.00 94.50 N ATOM 10 C ARG 65 -6.660 -3.865 -7.873 1.00 94.50 C ATOM 11 O ARG 65 -5.914 -4.438 -7.080 1.00 94.50 O ATOM 12 N TYR 66 -6.436 -2.602 -8.286 1.00 62.72 N ATOM 13 CA TYR 66 -5.284 -1.917 -7.786 1.00 62.72 C ATOM 14 CB TYR 66 -4.978 -0.574 -8.473 1.00 62.72 C ATOM 15 CG TYR 66 -4.319 -0.854 -9.782 1.00 62.72 C ATOM 16 CD1 TYR 66 -2.986 -1.199 -9.808 1.00 62.72 C ATOM 17 CD2 TYR 66 -5.002 -0.770 -10.974 1.00 62.72 C ATOM 18 CE1 TYR 66 -2.343 -1.454 -10.996 1.00 62.72 C ATOM 19 CE2 TYR 66 -4.364 -1.025 -12.166 1.00 62.72 C ATOM 20 CZ TYR 66 -3.035 -1.373 -12.180 1.00 62.72 C ATOM 21 OH TYR 66 -2.380 -1.634 -13.403 1.00 62.72 O ATOM 22 C TYR 66 -5.491 -1.660 -6.336 1.00 62.72 C ATOM 23 O TYR 66 -6.461 -1.021 -5.928 1.00 62.72 O ATOM 24 N THR 67 -4.532 -2.150 -5.527 1.00104.92 N ATOM 25 CA THR 67 -4.614 -2.043 -4.103 1.00104.92 C ATOM 26 CB THR 67 -4.447 -3.363 -3.406 1.00104.92 C ATOM 27 OG1 THR 67 -3.148 -3.884 -3.651 1.00104.92 O ATOM 28 CG2 THR 67 -5.502 -4.342 -3.938 1.00104.92 C ATOM 29 C THR 67 -3.474 -1.192 -3.647 1.00104.92 C ATOM 30 O THR 67 -2.415 -1.170 -4.271 1.00104.92 O ATOM 31 N CYS 68 -3.674 -0.460 -2.532 1.00 39.28 N ATOM 32 CA CYS 68 -2.646 0.392 -2.002 1.00 39.28 C ATOM 33 CB CYS 68 -3.192 1.712 -1.422 1.00 39.28 C ATOM 34 SG CYS 68 -1.891 2.801 -0.760 1.00 39.28 S ATOM 35 C CYS 68 -1.962 -0.344 -0.891 1.00 39.28 C ATOM 36 O CYS 68 -2.608 -0.872 0.010 1.00 39.28 O ATOM 37 N THR 69 -0.618 -0.411 -0.941 1.00111.87 N ATOM 38 CA THR 69 0.140 -1.118 0.050 1.00111.87 C ATOM 39 CB THR 69 1.588 -1.264 -0.326 1.00111.87 C ATOM 40 OG1 THR 69 2.236 -2.155 0.569 1.00111.87 O ATOM 41 CG2 THR 69 2.263 0.117 -0.285 1.00111.87 C ATOM 42 C THR 69 0.079 -0.441 1.390 1.00111.87 C ATOM 43 O THR 69 0.045 -1.116 2.418 1.00111.87 O ATOM 44 N GLN 70 0.128 0.907 1.425 1.00120.68 N ATOM 45 CA GLN 70 0.178 1.594 2.695 1.00120.68 C ATOM 46 CB GLN 70 0.448 3.097 2.540 1.00120.68 C ATOM 47 CG GLN 70 1.927 3.479 2.521 1.00120.68 C ATOM 48 CD GLN 70 2.334 3.630 3.984 1.00120.68 C ATOM 49 OE1 GLN 70 1.506 3.504 4.886 1.00120.68 O ATOM 50 NE2 GLN 70 3.636 3.930 4.234 1.00120.68 N ATOM 51 C GLN 70 -1.061 1.514 3.540 1.00120.68 C ATOM 52 O GLN 70 -1.037 0.932 4.624 1.00120.68 O ATOM 53 N CYS 71 -2.168 2.130 3.069 1.00 66.60 N ATOM 54 CA CYS 71 -3.410 2.208 3.798 1.00 66.60 C ATOM 55 CB CYS 71 -4.322 3.343 3.301 1.00 66.60 C ATOM 56 SG CYS 71 -4.819 3.140 1.565 1.00 66.60 S ATOM 57 C CYS 71 -4.188 0.929 3.740 1.00 66.60 C ATOM 58 O CYS 71 -4.749 0.500 4.748 1.00 66.60 O ATOM 59 N GLY 72 -4.201 0.266 2.562 1.00 46.32 N ATOM 60 CA GLY 72 -5.009 -0.910 2.394 1.00 46.32 C ATOM 61 C GLY 72 -6.311 -0.552 1.720 1.00 46.32 C ATOM 62 O GLY 72 -7.369 -1.028 2.127 1.00 46.32 O ATOM 63 N LYS 73 -6.263 0.316 0.679 1.00 59.39 N ATOM 64 CA LYS 73 -7.425 0.733 -0.064 1.00 59.39 C ATOM 65 CB LYS 73 -7.456 2.256 -0.316 1.00 59.39 C ATOM 66 CG LYS 73 -8.794 2.800 -0.824 1.00 59.39 C ATOM 67 CD LYS 73 -8.887 4.330 -0.770 1.00 59.39 C ATOM 68 CE LYS 73 -10.162 4.895 -1.402 1.00 59.39 C ATOM 69 NZ LYS 73 -10.139 6.375 -1.355 1.00 59.39 N ATOM 70 C LYS 73 -7.411 0.032 -1.399 1.00 59.39 C ATOM 71 O LYS 73 -6.423 -0.614 -1.751 1.00 59.39 O ATOM 72 N CYS 74 -8.540 0.101 -2.154 1.00 43.81 N ATOM 73 CA CYS 74 -8.621 -0.548 -3.438 1.00 43.81 C ATOM 74 CB CYS 74 -9.355 -1.896 -3.387 1.00 43.81 C ATOM 75 SG CYS 74 -8.473 -3.135 -2.392 1.00 43.81 S ATOM 76 C CYS 74 -9.395 0.333 -4.376 1.00 43.81 C ATOM 77 O CYS 74 -10.363 0.981 -3.979 1.00 43.81 O ATOM 78 N LEU 75 -8.969 0.392 -5.656 1.00 92.39 N ATOM 79 CA LEU 75 -9.648 1.219 -6.615 1.00 92.39 C ATOM 80 CB LEU 75 -8.888 2.506 -6.977 1.00 92.39 C ATOM 81 CG LEU 75 -8.751 3.496 -5.804 1.00 92.39 C ATOM 82 CD1 LEU 75 -10.122 4.049 -5.375 1.00 92.39 C ATOM 83 CD2 LEU 75 -7.953 2.886 -4.638 1.00 92.39 C ATOM 84 C LEU 75 -9.834 0.438 -7.879 1.00 92.39 C ATOM 85 O LEU 75 -9.155 -0.561 -8.116 1.00 92.39 O ATOM 86 N ALA 76 -10.856 0.832 -8.669 1.00 44.34 N ATOM 87 CA ALA 76 -11.150 0.248 -9.948 1.00 44.34 C ATOM 88 CB ALA 76 -12.528 0.670 -10.482 1.00 44.34 C ATOM 89 C ALA 76 -10.135 0.625 -10.991 1.00 44.34 C ATOM 90 O ALA 76 -9.652 -0.233 -11.730 1.00 44.34 O ATOM 91 N SER 77 -9.760 1.923 -11.068 1.00 36.27 N ATOM 92 CA SER 77 -8.899 2.371 -12.132 1.00 36.27 C ATOM 93 CB SER 77 -9.394 3.656 -12.815 1.00 36.27 C ATOM 94 OG SER 77 -10.662 3.435 -13.414 1.00 36.27 O ATOM 95 C SER 77 -7.553 2.664 -11.562 1.00 36.27 C ATOM 96 O SER 77 -7.423 3.021 -10.394 1.00 36.27 O ATOM 97 N LYS 78 -6.505 2.510 -12.394 1.00 92.61 N ATOM 98 CA LYS 78 -5.161 2.678 -11.928 1.00 92.61 C ATOM 99 CB LYS 78 -4.093 2.383 -12.996 1.00 92.61 C ATOM 100 CG LYS 78 -3.906 3.513 -14.016 1.00 92.61 C ATOM 101 CD LYS 78 -2.615 3.409 -14.838 1.00 92.61 C ATOM 102 CE LYS 78 -2.249 4.699 -15.578 1.00 92.61 C ATOM 103 NZ LYS 78 -3.413 5.185 -16.350 1.00 92.61 N ATOM 104 C LYS 78 -4.948 4.093 -11.482 1.00 92.61 C ATOM 105 O LYS 78 -4.335 4.332 -10.443 1.00 92.61 O ATOM 106 N SER 79 -5.477 5.067 -12.248 1.00 72.47 N ATOM 107 CA SER 79 -5.237 6.459 -11.985 1.00 72.47 C ATOM 108 CB SER 79 -5.936 7.382 -12.998 1.00 72.47 C ATOM 109 OG SER 79 -7.344 7.257 -12.879 1.00 72.47 O ATOM 110 C SER 79 -5.741 6.818 -10.624 1.00 72.47 C ATOM 111 O SER 79 -5.077 7.536 -9.878 1.00 72.47 O ATOM 112 N LYS 80 -6.914 6.285 -10.245 1.00120.27 N ATOM 113 CA LYS 80 -7.497 6.646 -8.988 1.00120.27 C ATOM 114 CB LYS 80 -8.795 5.875 -8.695 1.00120.27 C ATOM 115 CG LYS 80 -9.551 6.398 -7.475 1.00120.27 C ATOM 116 CD LYS 80 -10.219 7.756 -7.705 1.00120.27 C ATOM 117 CE LYS 80 -11.637 7.654 -8.270 1.00120.27 C ATOM 118 NZ LYS 80 -12.273 8.992 -8.273 1.00120.27 N ATOM 119 C LYS 80 -6.524 6.293 -7.911 1.00120.27 C ATOM 120 O LYS 80 -6.281 7.077 -6.995 1.00120.27 O ATOM 121 N LEU 81 -5.922 5.099 -8.015 1.00 47.61 N ATOM 122 CA LEU 81 -4.991 4.647 -7.026 1.00 47.61 C ATOM 123 CB LEU 81 -4.481 3.231 -7.338 1.00 47.61 C ATOM 124 CG LEU 81 -3.449 2.709 -6.325 1.00 47.61 C ATOM 125 CD1 LEU 81 -4.070 2.543 -4.930 1.00 47.61 C ATOM 126 CD2 LEU 81 -2.755 1.439 -6.844 1.00 47.61 C ATOM 127 C LEU 81 -3.795 5.550 -7.004 1.00 47.61 C ATOM 128 O LEU 81 -3.367 5.997 -5.941 1.00 47.61 O ATOM 129 N LYS 82 -3.243 5.884 -8.186 1.00 91.43 N ATOM 130 CA LYS 82 -2.027 6.643 -8.182 1.00 91.43 C ATOM 131 CB LYS 82 -1.438 6.939 -9.569 1.00 91.43 C ATOM 132 CG LYS 82 -0.066 7.608 -9.448 1.00 91.43 C ATOM 133 CD LYS 82 0.722 7.718 -10.756 1.00 91.43 C ATOM 134 CE LYS 82 0.625 9.101 -11.404 1.00 91.43 C ATOM 135 NZ LYS 82 1.570 9.202 -12.541 1.00 91.43 N ATOM 136 C LYS 82 -2.259 7.957 -7.517 1.00 91.43 C ATOM 137 O LYS 82 -1.407 8.433 -6.769 1.00 91.43 O ATOM 138 N ILE 83 -3.427 8.577 -7.769 1.00 80.47 N ATOM 139 CA ILE 83 -3.712 9.869 -7.217 1.00 80.47 C ATOM 140 CB ILE 83 -5.050 10.396 -7.656 1.00 80.47 C ATOM 141 CG1 ILE 83 -5.135 10.426 -9.192 1.00 80.47 C ATOM 142 CG2 ILE 83 -5.264 11.772 -7.006 1.00 80.47 C ATOM 143 CD1 ILE 83 -4.060 11.282 -9.862 1.00 80.47 C ATOM 144 C ILE 83 -3.746 9.751 -5.724 1.00 80.47 C ATOM 145 O ILE 83 -3.200 10.590 -5.010 1.00 80.47 O ATOM 146 N HIS 84 -4.380 8.676 -5.224 1.00 65.55 N ATOM 147 CA HIS 84 -4.587 8.429 -3.824 1.00 65.55 C ATOM 148 ND1 HIS 84 -6.363 7.098 -1.279 1.00 65.55 N ATOM 149 CG HIS 84 -5.413 6.676 -2.178 1.00 65.55 C ATOM 150 CB HIS 84 -5.334 7.103 -3.610 1.00 65.55 C ATOM 151 NE2 HIS 84 -5.041 5.684 -0.186 1.00 65.55 N ATOM 152 CD2 HIS 84 -4.611 5.813 -1.494 1.00 65.55 C ATOM 153 CE1 HIS 84 -6.095 6.475 -0.104 1.00 65.55 C ATOM 154 C HIS 84 -3.286 8.321 -3.100 1.00 65.55 C ATOM 155 O HIS 84 -3.086 8.971 -2.074 1.00 65.55 O ATOM 156 N MET 85 -2.339 7.558 -3.664 1.00126.49 N ATOM 157 CA MET 85 -1.110 7.290 -2.988 1.00126.49 C ATOM 158 CB MET 85 -0.101 6.473 -3.809 1.00126.49 C ATOM 159 CG MET 85 -0.373 4.972 -3.859 1.00126.49 C ATOM 160 SD MET 85 0.860 4.061 -4.833 1.00126.49 S ATOM 161 CE MET 85 0.399 2.407 -4.240 1.00126.49 C ATOM 162 C MET 85 -0.435 8.582 -2.689 1.00126.49 C ATOM 163 O MET 85 0.245 8.697 -1.672 1.00126.49 O ATOM 164 N ARG 86 -0.643 9.597 -3.542 1.00143.95 N ATOM 165 CA ARG 86 0.064 10.838 -3.445 1.00143.95 C ATOM 166 CB ARG 86 -0.465 11.881 -4.451 1.00143.95 C ATOM 167 CG ARG 86 -0.184 11.482 -5.907 1.00143.95 C ATOM 168 CD ARG 86 -0.765 12.434 -6.955 1.00143.95 C ATOM 169 NE ARG 86 -0.383 13.821 -6.570 1.00143.95 N ATOM 170 CZ ARG 86 0.838 14.323 -6.917 1.00143.95 C ATOM 171 NH1 ARG 86 1.741 13.548 -7.586 1.00143.95 N ATOM 172 NH2 ARG 86 1.177 15.597 -6.565 1.00143.95 N ATOM 173 C ARG 86 -0.072 11.385 -2.064 1.00143.95 C ATOM 174 O ARG 86 0.885 11.947 -1.534 1.00143.95 O ATOM 175 N ILE 87 -1.239 11.211 -1.425 1.00128.52 N ATOM 176 CA ILE 87 -1.374 11.775 -0.117 1.00128.52 C ATOM 177 CB ILE 87 -2.730 11.574 0.495 1.00128.52 C ATOM 178 CG1 ILE 87 -2.861 12.470 1.734 1.00128.52 C ATOM 179 CG2 ILE 87 -2.953 10.076 0.769 1.00128.52 C ATOM 180 CD1 ILE 87 -4.308 12.671 2.170 1.00128.52 C ATOM 181 C ILE 87 -0.343 11.179 0.788 1.00128.52 C ATOM 182 O ILE 87 0.301 11.883 1.562 1.00128.52 O ATOM 183 N HIS 88 -0.138 9.860 0.704 1.00 66.98 N ATOM 184 CA HIS 88 0.809 9.235 1.569 1.00 66.98 C ATOM 185 ND1 HIS 88 -1.156 7.113 2.984 1.00 66.98 N ATOM 186 CG HIS 88 -0.633 7.235 1.716 1.00 66.98 C ATOM 187 CB HIS 88 0.757 7.712 1.422 1.00 66.98 C ATOM 188 NE2 HIS 88 -2.777 6.543 1.574 1.00 66.98 N ATOM 189 CD2 HIS 88 -1.637 6.883 0.868 1.00 66.98 C ATOM 190 CE1 HIS 88 -2.439 6.697 2.841 1.00 66.98 C ATOM 191 C HIS 88 2.189 9.718 1.252 1.00 66.98 C ATOM 192 O HIS 88 2.960 10.038 2.155 1.00 66.98 O ATOM 193 N THR 89 2.547 9.824 -0.043 1.00143.45 N ATOM 194 CA THR 89 3.918 10.149 -0.304 1.00143.45 C ATOM 195 CB THR 89 4.560 9.091 -1.149 1.00143.45 C ATOM 196 OG1 THR 89 5.929 9.389 -1.330 1.00143.45 O ATOM 197 CG2 THR 89 3.824 8.963 -2.495 1.00143.45 C ATOM 198 C THR 89 4.065 11.505 -0.934 1.00143.45 C ATOM 199 O THR 89 3.838 11.683 -2.131 1.00143.45 O ATOM 200 N GLY 90 4.366 12.519 -0.088 1.00 56.61 N ATOM 201 CA GLY 90 4.632 13.877 -0.491 1.00 56.61 C ATOM 202 C GLY 90 6.015 14.124 -1.051 1.00 56.61 C ATOM 203 O GLY 90 6.162 14.729 -2.112 1.00 56.61 O ATOM 204 N GLU 91 7.071 13.659 -0.344 1.00125.54 N ATOM 205 CA GLU 91 8.416 14.041 -0.685 1.00125.54 C ATOM 206 CB GLU 91 9.469 13.520 0.307 1.00125.54 C ATOM 207 CG GLU 91 9.494 11.996 0.448 1.00125.54 C ATOM 208 CD GLU 91 8.485 11.612 1.513 1.00125.54 C ATOM 209 OE1 GLU 91 7.875 12.540 2.107 1.00125.54 O ATOM 210 OE2 GLU 91 8.323 10.386 1.753 1.00125.54 O ATOM 211 C GLU 91 8.836 13.544 -2.022 1.00125.54 C ATOM 212 O GLU 91 9.234 14.329 -2.879 1.00125.54 O ATOM 213 N LYS 92 8.739 12.230 -2.261 1.00260.92 N ATOM 214 CA LYS 92 9.228 11.748 -3.513 1.00260.92 C ATOM 215 CB LYS 92 10.734 11.449 -3.538 1.00260.92 C ATOM 216 CG LYS 92 11.644 12.613 -3.157 1.00260.92 C ATOM 217 CD LYS 92 13.100 12.164 -3.029 1.00260.92 C ATOM 218 CE LYS 92 13.247 10.787 -2.376 1.00260.92 C ATOM 219 NZ LYS 92 12.904 10.864 -0.937 1.00260.92 N ATOM 220 C LYS 92 8.610 10.420 -3.708 1.00260.92 C ATOM 221 O LYS 92 7.956 9.876 -2.826 1.00260.92 O ATOM 222 N PRO 93 8.811 9.900 -4.873 1.00109.14 N ATOM 223 CA PRO 93 8.352 8.572 -5.147 1.00109.14 C ATOM 224 CD PRO 93 8.808 10.732 -6.064 1.00109.14 C ATOM 225 CB PRO 93 8.158 8.486 -6.658 1.00109.14 C ATOM 226 CG PRO 93 8.880 9.725 -7.218 1.00109.14 C ATOM 227 C PRO 93 9.372 7.630 -4.613 1.00109.14 C ATOM 228 O PRO 93 9.525 7.590 -3.364 1.00109.14 O ATOM 229 OXT PRO 93 10.041 6.938 -5.429 1.00109.14 O