EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:11:34 REMARK 6 MODELLER OBJECTIVE FUNCTION: 109.5587 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 43.478 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1521.84204 REMARK 6 GA341 score: 0.78164 REMARK 6 Normalized DOPE score: -0.80825 REMARK 6 TEMPLATE: 2i13A02 75:A - 97:A MODELS 1: - 23: AT 43.5% ATOM 1 N GLU 87 -16.656 36.347 40.323 1.00 61.05 N ATOM 2 CA GLU 87 -17.746 35.486 40.834 1.00 61.05 C ATOM 3 CB GLU 87 -17.960 34.259 39.932 1.00 61.05 C ATOM 4 CG GLU 87 -18.555 34.521 38.550 1.00 61.05 C ATOM 5 CD GLU 87 -18.632 33.168 37.851 1.00 61.05 C ATOM 6 OE1 GLU 87 -18.072 32.185 38.407 1.00 61.05 O ATOM 7 OE2 GLU 87 -19.247 33.099 36.753 1.00 61.05 O ATOM 8 C GLU 87 -17.382 34.923 42.163 1.00 61.05 C ATOM 9 O GLU 87 -16.307 35.186 42.700 1.00 61.05 O ATOM 10 N GLN 88 -18.313 34.137 42.733 1.00 98.89 N ATOM 11 CA GLN 88 -18.047 33.439 43.954 1.00 98.89 C ATOM 12 CB GLN 88 -19.037 33.793 45.071 1.00 98.89 C ATOM 13 CG GLN 88 -19.133 35.295 45.358 1.00 98.89 C ATOM 14 CD GLN 88 -17.831 35.765 45.984 1.00 98.89 C ATOM 15 OE1 GLN 88 -16.752 35.550 45.433 1.00 98.89 O ATOM 16 NE2 GLN 88 -17.936 36.429 47.167 1.00 98.89 N ATOM 17 C GLN 88 -18.296 32.003 43.610 1.00 98.89 C ATOM 18 O GLN 88 -19.439 31.546 43.603 1.00 98.89 O ATOM 19 N PRO 89 -17.251 31.291 43.309 1.00116.00 N ATOM 20 CA PRO 89 -17.401 29.922 42.884 1.00116.00 C ATOM 21 CD PRO 89 -16.113 31.932 42.670 1.00116.00 C ATOM 22 CB PRO 89 -16.076 29.548 42.222 1.00116.00 C ATOM 23 CG PRO 89 -15.539 30.890 41.696 1.00116.00 C ATOM 24 C PRO 89 -17.865 28.910 43.892 1.00116.00 C ATOM 25 O PRO 89 -18.416 27.893 43.472 1.00116.00 O ATOM 26 N TYR 90 -17.666 29.121 45.206 1.00 62.36 N ATOM 27 CA TYR 90 -18.067 28.071 46.103 1.00 62.36 C ATOM 28 CB TYR 90 -16.963 27.596 47.069 1.00 62.36 C ATOM 29 CG TYR 90 -15.990 26.778 46.291 1.00 62.36 C ATOM 30 CD1 TYR 90 -16.187 25.422 46.147 1.00 62.36 C ATOM 31 CD2 TYR 90 -14.893 27.359 45.698 1.00 62.36 C ATOM 32 CE1 TYR 90 -15.299 24.652 45.434 1.00 62.36 C ATOM 33 CE2 TYR 90 -14.002 26.592 44.983 1.00 62.36 C ATOM 34 CZ TYR 90 -14.204 25.238 44.848 1.00 62.36 C ATOM 35 OH TYR 90 -13.288 24.456 44.113 1.00 62.36 O ATOM 36 C TYR 90 -19.217 28.523 46.938 1.00 62.36 C ATOM 37 O TYR 90 -19.146 29.544 47.620 1.00 62.36 O ATOM 38 N LYS 91 -20.325 27.750 46.904 1.00 92.20 N ATOM 39 CA LYS 91 -21.476 28.124 47.672 1.00 92.20 C ATOM 40 CB LYS 91 -22.789 28.215 46.871 1.00 92.20 C ATOM 41 CG LYS 91 -23.330 26.881 46.356 1.00 92.20 C ATOM 42 CD LYS 91 -24.778 26.974 45.872 1.00 92.20 C ATOM 43 CE LYS 91 -25.285 25.702 45.192 1.00 92.20 C ATOM 44 NZ LYS 91 -24.621 25.534 43.879 1.00 92.20 N ATOM 45 C LYS 91 -21.677 27.122 48.764 1.00 92.20 C ATOM 46 O LYS 91 -21.447 25.927 48.583 1.00 92.20 O ATOM 47 N CYS 92 -22.088 27.613 49.949 1.00 46.43 N ATOM 48 CA CYS 92 -22.317 26.778 51.095 1.00 46.43 C ATOM 49 CB CYS 92 -22.376 27.576 52.410 1.00 46.43 C ATOM 50 SG CYS 92 -22.666 26.541 53.876 1.00 46.43 S ATOM 51 C CYS 92 -23.627 26.080 50.918 1.00 46.43 C ATOM 52 O CYS 92 -24.611 26.670 50.477 1.00 46.43 O ATOM 53 N SER 93 -23.673 24.782 51.269 1.00 78.94 N ATOM 54 CA SER 93 -24.873 24.016 51.100 1.00 78.94 C ATOM 55 CB SER 93 -24.682 22.528 51.434 1.00 78.94 C ATOM 56 OG SER 93 -23.759 21.944 50.528 1.00 78.94 O ATOM 57 C SER 93 -25.956 24.533 51.998 1.00 78.94 C ATOM 58 O SER 93 -27.108 24.644 51.580 1.00 78.94 O ATOM 59 N HIS 94 -25.628 24.823 53.273 1.00124.22 N ATOM 60 CA HIS 94 -26.658 25.222 54.193 1.00124.22 C ATOM 61 ND1 HIS 94 -24.526 23.409 55.995 1.00124.22 N ATOM 62 CG HIS 94 -25.738 24.015 56.233 1.00124.22 C ATOM 63 CB HIS 94 -26.153 25.329 55.643 1.00124.22 C ATOM 64 NE2 HIS 94 -25.638 22.082 57.390 1.00124.22 N ATOM 65 CD2 HIS 94 -26.406 23.191 57.085 1.00124.22 C ATOM 66 CE1 HIS 94 -24.518 22.256 56.712 1.00124.22 C ATOM 67 C HIS 94 -27.259 26.559 53.866 1.00124.22 C ATOM 68 O HIS 94 -28.443 26.657 53.547 1.00124.22 O ATOM 69 N CYS 95 -26.429 27.618 53.960 1.00 66.18 N ATOM 70 CA CYS 95 -26.807 29.000 53.801 1.00 66.18 C ATOM 71 CB CYS 95 -25.778 29.958 54.428 1.00 66.18 C ATOM 72 SG CYS 95 -24.120 29.783 53.704 1.00 66.18 S ATOM 73 C CYS 95 -27.010 29.390 52.369 1.00 66.18 C ATOM 74 O CYS 95 -27.845 30.245 52.076 1.00 66.18 O ATOM 75 N ASP 96 -26.268 28.757 51.442 1.00114.78 N ATOM 76 CA ASP 96 -26.291 29.113 50.051 1.00114.78 C ATOM 77 CB ASP 96 -27.721 29.284 49.506 1.00114.78 C ATOM 78 CG ASP 96 -27.661 29.353 47.985 1.00114.78 C ATOM 79 OD1 ASP 96 -27.546 28.262 47.362 1.00114.78 O ATOM 80 OD2 ASP 96 -27.723 30.483 47.428 1.00114.78 O ATOM 81 C ASP 96 -25.524 30.386 49.838 1.00114.78 C ATOM 82 O ASP 96 -25.663 31.039 48.805 1.00114.78 O ATOM 83 N MET 97 -24.651 30.762 50.797 1.00116.63 N ATOM 84 CA MET 97 -23.823 31.917 50.583 1.00116.63 C ATOM 85 CB MET 97 -23.159 32.494 51.842 1.00116.63 C ATOM 86 CG MET 97 -24.106 33.278 52.737 1.00116.63 C ATOM 87 SD MET 97 -23.323 33.966 54.226 1.00116.63 S ATOM 88 CE MET 97 -22.303 35.168 53.322 1.00116.63 C ATOM 89 C MET 97 -22.706 31.510 49.677 1.00116.63 C ATOM 90 O MET 97 -22.301 30.348 49.655 1.00116.63 O ATOM 91 N ARG 98 -22.167 32.479 48.910 1.00161.90 N ATOM 92 CA ARG 98 -21.129 32.180 47.965 1.00161.90 C ATOM 93 CB ARG 98 -21.462 32.704 46.559 1.00161.90 C ATOM 94 CG ARG 98 -21.626 34.226 46.517 1.00161.90 C ATOM 95 CD ARG 98 -22.386 34.745 45.293 1.00161.90 C ATOM 96 NE ARG 98 -21.675 34.288 44.066 1.00161.90 N ATOM 97 CZ ARG 98 -22.153 34.650 42.840 1.00161.90 C ATOM 98 NH1 ARG 98 -23.245 35.465 42.757 1.00161.90 N ATOM 99 NH2 ARG 98 -21.546 34.196 41.704 1.00161.90 N ATOM 100 C ARG 98 -19.863 32.846 48.414 1.00161.90 C ATOM 101 O ARG 98 -19.897 33.909 49.035 1.00161.90 O ATOM 102 N PHE 99 -18.705 32.211 48.115 1.00141.52 N ATOM 103 CA PHE 99 -17.429 32.723 48.541 1.00141.52 C ATOM 104 CB PHE 99 -16.778 31.854 49.630 1.00141.52 C ATOM 105 CG PHE 99 -17.644 31.955 50.836 1.00141.52 C ATOM 106 CD1 PHE 99 -18.742 31.138 50.971 1.00141.52 C ATOM 107 CD2 PHE 99 -17.370 32.879 51.817 1.00141.52 C ATOM 108 CE1 PHE 99 -19.550 31.236 52.078 1.00141.52 C ATOM 109 CE2 PHE 99 -18.174 32.979 52.928 1.00141.52 C ATOM 110 CZ PHE 99 -19.262 32.150 53.061 1.00141.52 C ATOM 111 C PHE 99 -16.485 32.734 47.384 1.00141.52 C ATOM 112 O PHE 99 -16.573 31.911 46.474 1.00141.52 O ATOM 113 N HIS 100 -15.562 33.714 47.393 1.00 94.00 N ATOM 114 CA HIS 100 -14.566 33.862 46.374 1.00 94.00 C ATOM 115 ND1 HIS 100 -12.468 36.768 44.997 1.00 94.00 N ATOM 116 CG HIS 100 -13.097 35.561 45.203 1.00 94.00 C ATOM 117 CB HIS 100 -13.809 35.199 46.472 1.00 94.00 C ATOM 118 NE2 HIS 100 -12.237 35.603 43.117 1.00 94.00 N ATOM 119 CD2 HIS 100 -12.947 34.861 44.045 1.00 94.00 C ATOM 120 CE1 HIS 100 -11.971 36.740 43.735 1.00 94.00 C ATOM 121 C HIS 100 -13.568 32.748 46.501 1.00 94.00 C ATOM 122 O HIS 100 -13.062 32.250 45.495 1.00 94.00 O ATOM 123 N CYS 101 -13.249 32.328 47.747 1.00 38.69 N ATOM 124 CA CYS 101 -12.229 31.326 47.925 1.00 38.69 C ATOM 125 CB CYS 101 -11.044 31.802 48.785 1.00 38.69 C ATOM 126 SG CYS 101 -10.146 33.199 48.044 1.00 38.69 S ATOM 127 C CYS 101 -12.782 30.117 48.619 1.00 38.69 C ATOM 128 O CYS 101 -13.667 30.206 49.469 1.00 38.69 O ATOM 129 N ALA 102 -12.228 28.940 48.257 1.00 25.70 N ATOM 130 CA ALA 102 -12.607 27.668 48.804 1.00 25.70 C ATOM 131 CB ALA 102 -11.873 26.490 48.135 1.00 25.70 C ATOM 132 C ALA 102 -12.273 27.636 50.261 1.00 25.70 C ATOM 133 O ALA 102 -13.037 27.116 51.072 1.00 25.70 O ATOM 134 N ARG 103 -11.111 28.204 50.631 1.00 78.75 N ATOM 135 CA ARG 103 -10.662 28.167 51.993 1.00 78.75 C ATOM 136 CB ARG 103 -9.316 28.888 52.187 1.00 78.75 C ATOM 137 CG ARG 103 -8.798 28.871 53.627 1.00 78.75 C ATOM 138 CD ARG 103 -7.534 29.711 53.832 1.00 78.75 C ATOM 139 NE ARG 103 -7.779 30.623 54.985 1.00 78.75 N ATOM 140 CZ ARG 103 -8.322 31.857 54.780 1.00 78.75 C ATOM 141 NH1 ARG 103 -8.654 32.257 53.519 1.00 78.75 N ATOM 142 NH2 ARG 103 -8.541 32.691 55.839 1.00 78.75 N ATOM 143 C ARG 103 -11.663 28.872 52.849 1.00 78.75 C ATOM 144 O ARG 103 -11.987 28.414 53.944 1.00 78.75 O ATOM 145 N ASN 104 -12.180 30.014 52.364 1.00 48.91 N ATOM 146 CA ASN 104 -13.105 30.801 53.126 1.00 48.91 C ATOM 147 CB ASN 104 -13.505 32.105 52.412 1.00 48.91 C ATOM 148 CG ASN 104 -12.270 32.988 52.308 1.00 48.91 C ATOM 149 OD1 ASN 104 -11.819 33.320 51.214 1.00 48.91 O ATOM 150 ND2 ASN 104 -11.701 33.376 53.479 1.00 48.91 N ATOM 151 C ASN 104 -14.361 30.015 53.352 1.00 48.91 C ATOM 152 O ASN 104 -14.924 30.045 54.445 1.00 48.91 O ATOM 153 N LEU 105 -14.836 29.286 52.323 1.00108.50 N ATOM 154 CA LEU 105 -16.051 28.536 52.465 1.00108.50 C ATOM 155 CB LEU 105 -16.480 27.821 51.166 1.00108.50 C ATOM 156 CG LEU 105 -17.787 26.991 51.243 1.00108.50 C ATOM 157 CD1 LEU 105 -17.616 25.678 52.025 1.00108.50 C ATOM 158 CD2 LEU 105 -18.957 27.832 51.770 1.00108.50 C ATOM 159 C LEU 105 -15.849 27.498 53.514 1.00108.50 C ATOM 160 O LEU 105 -16.722 27.277 54.351 1.00108.50 O ATOM 161 N LYS 106 -14.676 26.842 53.510 1.00 87.10 N ATOM 162 CA LYS 106 -14.450 25.770 54.432 1.00 87.10 C ATOM 163 CB LYS 106 -13.056 25.137 54.269 1.00 87.10 C ATOM 164 CG LYS 106 -12.835 23.898 55.138 1.00 87.10 C ATOM 165 CD LYS 106 -11.613 23.077 54.723 1.00 87.10 C ATOM 166 CE LYS 106 -11.412 21.800 55.542 1.00 87.10 C ATOM 167 NZ LYS 106 -11.093 22.137 56.947 1.00 87.10 N ATOM 168 C LYS 106 -14.569 26.294 55.827 1.00 87.10 C ATOM 169 O LYS 106 -15.223 25.686 56.674 1.00 87.10 O ATOM 170 N SER 107 -13.952 27.455 56.103 1.00 20.62 N ATOM 171 CA SER 107 -14.006 28.001 57.428 1.00 20.62 C ATOM 172 CB SER 107 -13.123 29.250 57.590 1.00 20.62 C ATOM 173 OG SER 107 -13.596 30.303 56.763 1.00 20.62 O ATOM 174 C SER 107 -15.413 28.397 57.738 1.00 20.62 C ATOM 175 O SER 107 -15.888 28.217 58.859 1.00 20.62 O ATOM 176 N HIS 108 -16.125 28.933 56.733 1.00 39.60 N ATOM 177 CA HIS 108 -17.454 29.430 56.927 1.00 39.60 C ATOM 178 ND1 HIS 108 -19.567 31.951 56.251 1.00 39.60 N ATOM 179 CG HIS 108 -19.383 30.660 55.802 1.00 39.60 C ATOM 180 CB HIS 108 -18.041 30.015 55.631 1.00 39.60 C ATOM 181 NE2 HIS 108 -21.592 31.130 55.832 1.00 39.60 N ATOM 182 CD2 HIS 108 -20.630 30.174 55.553 1.00 39.60 C ATOM 183 CE1 HIS 108 -20.905 32.179 56.249 1.00 39.60 C ATOM 184 C HIS 108 -18.332 28.308 57.366 1.00 39.60 C ATOM 185 O HIS 108 -19.140 28.463 58.282 1.00 39.60 O ATOM 186 N GLU 109 -18.200 27.135 56.728 1.00 62.76 N ATOM 187 CA GLU 109 -19.052 26.051 57.110 1.00 62.76 C ATOM 188 CB GLU 109 -18.907 24.817 56.210 1.00 62.76 C ATOM 189 CG GLU 109 -19.942 23.736 56.514 1.00 62.76 C ATOM 190 CD GLU 109 -19.719 22.608 55.519 1.00 62.76 C ATOM 191 OE1 GLU 109 -19.159 22.886 54.424 1.00 62.76 O ATOM 192 OE2 GLU 109 -20.103 21.453 55.842 1.00 62.76 O ATOM 193 C GLU 109 -18.707 25.638 58.535 1.00 62.76 C ATOM 194 O GLU 109 -19.349 24.673 59.031 1.00 62.76 O ATOM 195 OXT GLU 109 -17.808 26.274 59.147 1.00 62.76 O