EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:01:35 REMARK 6 MODELLER OBJECTIVE FUNCTION: 118.0376 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 48.000 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1611.65198 REMARK 6 GA341 score: 0.85199 REMARK 6 Normalized DOPE score: -1.03267 REMARK 6 TEMPLATE: 2i13A02 75:A - 99:A MODELS 1: - 25: AT 48.0% ATOM 1 N GLU 79 0.768 27.420 45.853 1.00 56.25 N ATOM 2 CA GLU 79 0.741 28.326 44.683 1.00 56.25 C ATOM 3 CB GLU 79 -0.441 27.959 43.773 1.00 56.25 C ATOM 4 CG GLU 79 -0.350 28.527 42.355 1.00 56.25 C ATOM 5 CD GLU 79 -1.233 27.650 41.477 1.00 56.25 C ATOM 6 OE1 GLU 79 -1.377 26.447 41.820 1.00 56.25 O ATOM 7 OE2 GLU 79 -1.765 28.161 40.454 1.00 56.25 O ATOM 8 C GLU 79 0.624 29.743 45.149 1.00 56.25 C ATOM 9 O GLU 79 1.450 30.584 44.798 1.00 56.25 O ATOM 10 N LYS 80 -0.405 30.051 45.967 1.00131.94 N ATOM 11 CA LYS 80 -0.476 31.387 46.489 1.00131.94 C ATOM 12 CB LYS 80 -1.831 32.085 46.275 1.00131.94 C ATOM 13 CG LYS 80 -2.164 32.360 44.807 1.00131.94 C ATOM 14 CD LYS 80 -2.579 31.116 44.021 1.00131.94 C ATOM 15 CE LYS 80 -4.049 30.737 44.218 1.00131.94 C ATOM 16 NZ LYS 80 -4.919 31.751 43.585 1.00131.94 N ATOM 17 C LYS 80 -0.262 31.316 47.970 1.00131.94 C ATOM 18 O LYS 80 -1.161 30.964 48.736 1.00131.94 O ATOM 19 N PRO 81 0.936 31.637 48.375 1.00119.49 N ATOM 20 CA PRO 81 1.281 31.613 49.773 1.00119.49 C ATOM 21 CD PRO 81 2.080 31.294 47.539 1.00119.49 C ATOM 22 CB PRO 81 2.808 31.586 49.832 1.00119.49 C ATOM 23 CG PRO 81 3.212 30.918 48.507 1.00119.49 C ATOM 24 C PRO 81 0.694 32.703 50.621 1.00119.49 C ATOM 25 O PRO 81 0.700 32.547 51.841 1.00119.49 O ATOM 26 N TYR 82 0.190 33.813 50.042 1.00 69.34 N ATOM 27 CA TYR 82 -0.268 34.852 50.925 1.00 69.34 C ATOM 28 CB TYR 82 0.206 36.272 50.569 1.00 69.34 C ATOM 29 CG TYR 82 1.668 36.341 50.835 1.00 69.34 C ATOM 30 CD1 TYR 82 2.143 36.325 52.127 1.00 69.34 C ATOM 31 CD2 TYR 82 2.564 36.437 49.795 1.00 69.34 C ATOM 32 CE1 TYR 82 3.493 36.396 52.380 1.00 69.34 C ATOM 33 CE2 TYR 82 3.915 36.509 50.042 1.00 69.34 C ATOM 34 CZ TYR 82 4.379 36.483 51.335 1.00 69.34 C ATOM 35 OH TYR 82 5.764 36.557 51.592 1.00 69.34 O ATOM 36 C TYR 82 -1.756 34.891 50.940 1.00 69.34 C ATOM 37 O TYR 82 -2.403 35.091 49.913 1.00 69.34 O ATOM 38 N GLN 83 -2.331 34.726 52.146 1.00 45.40 N ATOM 39 CA GLN 83 -3.752 34.703 52.287 1.00 45.40 C ATOM 40 CB GLN 83 -4.228 33.429 53.000 1.00 45.40 C ATOM 41 CG GLN 83 -5.741 33.270 53.133 1.00 45.40 C ATOM 42 CD GLN 83 -5.959 31.838 53.599 1.00 45.40 C ATOM 43 OE1 GLN 83 -5.594 30.889 52.905 1.00 45.40 O ATOM 44 NE2 GLN 83 -6.552 31.670 54.811 1.00 45.40 N ATOM 45 C GLN 83 -4.158 35.896 53.094 1.00 45.40 C ATOM 46 O GLN 83 -3.487 36.277 54.052 1.00 45.40 O ATOM 47 N CYS 84 -5.274 36.536 52.690 1.00 45.87 N ATOM 48 CA CYS 84 -5.752 37.702 53.376 1.00 45.87 C ATOM 49 CB CYS 84 -6.721 38.541 52.524 1.00 45.87 C ATOM 50 SG CYS 84 -7.303 40.030 53.386 1.00 45.87 S ATOM 51 C CYS 84 -6.450 37.257 54.625 1.00 45.87 C ATOM 52 O CYS 84 -7.276 36.348 54.611 1.00 45.87 O ATOM 53 N SER 85 -6.141 37.921 55.751 1.00 76.35 N ATOM 54 CA SER 85 -6.675 37.524 57.020 1.00 76.35 C ATOM 55 CB SER 85 -6.139 38.399 58.169 1.00 76.35 C ATOM 56 OG SER 85 -4.725 38.302 58.242 1.00 76.35 O ATOM 57 C SER 85 -8.165 37.655 57.019 1.00 76.35 C ATOM 58 O SER 85 -8.875 36.775 57.505 1.00 76.35 O ATOM 59 N HIS 86 -8.680 38.786 56.505 1.00135.93 N ATOM 60 CA HIS 86 -10.094 38.992 56.608 1.00135.93 C ATOM 61 ND1 HIS 86 -8.628 41.980 57.045 1.00135.93 N ATOM 62 CG HIS 86 -9.866 41.410 57.242 1.00135.93 C ATOM 63 CB HIS 86 -10.494 40.442 56.286 1.00135.93 C ATOM 64 NE2 HIS 86 -9.374 42.750 58.992 1.00135.93 N ATOM 65 CD2 HIS 86 -10.308 41.892 58.437 1.00135.93 C ATOM 66 CE1 HIS 86 -8.382 42.770 58.119 1.00135.93 C ATOM 67 C HIS 86 -10.910 38.066 55.750 1.00135.93 C ATOM 68 O HIS 86 -11.691 37.268 56.269 1.00135.93 O ATOM 69 N CYS 87 -10.748 38.170 54.412 1.00 71.10 N ATOM 70 CA CYS 87 -11.508 37.453 53.412 1.00 71.10 C ATOM 71 CB CYS 87 -11.544 38.175 52.053 1.00 71.10 C ATOM 72 SG CYS 87 -9.894 38.464 51.356 1.00 71.10 S ATOM 73 C CYS 87 -11.088 36.024 53.195 1.00 71.10 C ATOM 74 O CYS 87 -11.909 35.196 52.800 1.00 71.10 O ATOM 75 N ASP 88 -9.807 35.695 53.457 1.00 75.68 N ATOM 76 CA ASP 88 -9.240 34.400 53.184 1.00 75.68 C ATOM 77 CB ASP 88 -10.153 33.216 53.557 1.00 75.68 C ATOM 78 CG ASP 88 -10.167 33.018 55.064 1.00 75.68 C ATOM 79 OD1 ASP 88 -9.757 33.952 55.803 1.00 75.68 O ATOM 80 OD2 ASP 88 -10.592 31.913 55.496 1.00 75.68 O ATOM 81 C ASP 88 -8.933 34.216 51.720 1.00 75.68 C ATOM 82 O ASP 88 -8.749 33.082 51.277 1.00 75.68 O ATOM 83 N LYS 89 -8.830 35.301 50.924 1.00 91.89 N ATOM 84 CA LYS 89 -8.460 35.132 49.543 1.00 91.89 C ATOM 85 CB LYS 89 -8.792 36.336 48.655 1.00 91.89 C ATOM 86 CG LYS 89 -8.494 36.062 47.180 1.00 91.89 C ATOM 87 CD LYS 89 -9.043 37.119 46.224 1.00 91.89 C ATOM 88 CE LYS 89 -8.785 36.785 44.756 1.00 91.89 C ATOM 89 NZ LYS 89 -7.377 36.367 44.575 1.00 91.89 N ATOM 90 C LYS 89 -6.970 34.941 49.487 1.00 91.89 C ATOM 91 O LYS 89 -6.244 35.499 50.309 1.00 91.89 O ATOM 92 N ARG 90 -6.476 34.153 48.503 1.00165.59 N ATOM 93 CA ARG 90 -5.072 33.838 48.419 1.00165.59 C ATOM 94 CB ARG 90 -4.808 32.326 48.315 1.00165.59 C ATOM 95 CG ARG 90 -5.455 31.645 47.102 1.00165.59 C ATOM 96 CD ARG 90 -6.966 31.439 47.253 1.00165.59 C ATOM 97 NE ARG 90 -7.456 30.692 46.062 1.00165.59 N ATOM 98 CZ ARG 90 -7.566 29.335 46.115 1.00165.59 C ATOM 99 NH1 ARG 90 -7.329 28.670 47.285 1.00165.59 N ATOM 100 NH2 ARG 90 -7.917 28.645 44.992 1.00165.59 N ATOM 101 C ARG 90 -4.455 34.479 47.209 1.00165.59 C ATOM 102 O ARG 90 -5.092 34.619 46.167 1.00165.59 O ATOM 103 N PHE 91 -3.168 34.887 47.341 1.00151.63 N ATOM 104 CA PHE 91 -2.456 35.570 46.288 1.00151.63 C ATOM 105 CB PHE 91 -2.198 37.048 46.620 1.00151.63 C ATOM 106 CG PHE 91 -3.498 37.772 46.609 1.00151.63 C ATOM 107 CD1 PHE 91 -4.321 37.755 47.712 1.00151.63 C ATOM 108 CD2 PHE 91 -3.900 38.461 45.489 1.00151.63 C ATOM 109 CE1 PHE 91 -5.523 38.421 47.697 1.00151.63 C ATOM 110 CE2 PHE 91 -5.100 39.131 45.467 1.00151.63 C ATOM 111 CZ PHE 91 -5.914 39.115 46.576 1.00151.63 C ATOM 112 C PHE 91 -1.095 34.960 46.090 1.00151.63 C ATOM 113 O PHE 91 -0.476 34.455 47.024 1.00151.63 O ATOM 114 N SER 92 -0.610 34.976 44.829 1.00 38.04 N ATOM 115 CA SER 92 0.698 34.490 44.484 1.00 38.04 C ATOM 116 CB SER 92 0.873 34.242 42.977 1.00 38.04 C ATOM 117 OG SER 92 0.753 35.464 42.265 1.00 38.04 O ATOM 118 C SER 92 1.735 35.485 44.915 1.00 38.04 C ATOM 119 O SER 92 2.883 35.115 45.154 1.00 38.04 O ATOM 120 N TYR 93 1.368 36.782 45.022 1.00105.15 N ATOM 121 CA TYR 93 2.351 37.779 45.367 1.00105.15 C ATOM 122 CB TYR 93 2.548 38.876 44.307 1.00105.15 C ATOM 123 CG TYR 93 3.320 38.324 43.166 1.00105.15 C ATOM 124 CD1 TYR 93 2.685 37.678 42.133 1.00105.15 C ATOM 125 CD2 TYR 93 4.688 38.459 43.146 1.00105.15 C ATOM 126 CE1 TYR 93 3.415 37.173 41.086 1.00105.15 C ATOM 127 CE2 TYR 93 5.421 37.956 42.102 1.00105.15 C ATOM 128 CZ TYR 93 4.780 37.315 41.070 1.00105.15 C ATOM 129 OH TYR 93 5.525 36.796 39.991 1.00105.15 O ATOM 130 C TYR 93 1.967 38.537 46.601 1.00105.15 C ATOM 131 O TYR 93 0.799 38.839 46.841 1.00105.15 O ATOM 132 N SER 94 2.996 38.885 47.405 1.00 66.75 N ATOM 133 CA SER 94 2.857 39.640 48.618 1.00 66.75 C ATOM 134 CB SER 94 4.206 39.843 49.336 1.00 66.75 C ATOM 135 OG SER 94 4.027 40.634 50.502 1.00 66.75 O ATOM 136 C SER 94 2.342 41.002 48.271 1.00 66.75 C ATOM 137 O SER 94 1.438 41.522 48.922 1.00 66.75 O ATOM 138 N GLY 95 2.901 41.615 47.211 1.00 17.35 N ATOM 139 CA GLY 95 2.524 42.950 46.847 1.00 17.35 C ATOM 140 C GLY 95 1.077 42.975 46.474 1.00 17.35 C ATOM 141 O GLY 95 0.367 43.921 46.808 1.00 17.35 O ATOM 142 N GLN 96 0.603 41.944 45.752 1.00117.01 N ATOM 143 CA GLN 96 -0.759 41.950 45.302 1.00117.01 C ATOM 144 CB GLN 96 -1.094 40.785 44.357 1.00117.01 C ATOM 145 CG GLN 96 -2.473 40.912 43.704 1.00117.01 C ATOM 146 CD GLN 96 -2.439 42.111 42.759 1.00117.01 C ATOM 147 OE1 GLN 96 -3.458 42.503 42.193 1.00117.01 O ATOM 148 NE2 GLN 96 -1.241 42.730 42.587 1.00117.01 N ATOM 149 C GLN 96 -1.673 41.869 46.481 1.00117.01 C ATOM 150 O GLN 96 -2.704 42.539 46.519 1.00117.01 O ATOM 151 N LEU 97 -1.319 41.046 47.486 1.00 66.01 N ATOM 152 CA LEU 97 -2.183 40.924 48.623 1.00 66.01 C ATOM 153 CB LEU 97 -1.744 39.865 49.649 1.00 66.01 C ATOM 154 CG LEU 97 -2.713 39.831 50.844 1.00 66.01 C ATOM 155 CD1 LEU 97 -4.155 39.596 50.369 1.00 66.01 C ATOM 156 CD2 LEU 97 -2.275 38.822 51.909 1.00 66.01 C ATOM 157 C LEU 97 -2.256 42.241 49.327 1.00 66.01 C ATOM 158 O LEU 97 -3.320 42.653 49.785 1.00 66.01 O ATOM 159 N LYS 98 -1.120 42.953 49.413 1.00 98.27 N ATOM 160 CA LYS 98 -1.090 44.203 50.118 1.00 98.27 C ATOM 161 CB LYS 98 0.297 44.863 50.055 1.00 98.27 C ATOM 162 CG LYS 98 0.421 46.197 50.790 1.00 98.27 C ATOM 163 CD LYS 98 1.882 46.630 50.924 1.00 98.27 C ATOM 164 CE LYS 98 2.652 45.800 51.952 1.00 98.27 C ATOM 165 NZ LYS 98 4.111 45.996 51.794 1.00 98.27 N ATOM 166 C LYS 98 -2.067 45.134 49.474 1.00 98.27 C ATOM 167 O LYS 98 -2.825 45.829 50.149 1.00 98.27 O ATOM 168 N THR 99 -2.086 45.159 48.133 1.00 26.03 N ATOM 169 CA THR 99 -2.967 46.040 47.420 1.00 26.03 C ATOM 170 CB THR 99 -2.751 45.981 45.933 1.00 26.03 C ATOM 171 OG1 THR 99 -1.409 46.314 45.609 1.00 26.03 O ATOM 172 CG2 THR 99 -3.714 46.970 45.253 1.00 26.03 C ATOM 173 C THR 99 -4.382 45.633 47.704 1.00 26.03 C ATOM 174 O THR 99 -5.262 46.477 47.862 1.00 26.03 O ATOM 175 N HIS 100 -4.622 44.310 47.776 1.00 58.42 N ATOM 176 CA HIS 100 -5.917 43.733 48.024 1.00 58.42 C ATOM 177 ND1 HIS 100 -8.312 41.586 47.615 1.00 58.42 N ATOM 178 CG HIS 100 -7.162 41.554 48.371 1.00 58.42 C ATOM 179 CB HIS 100 -5.866 42.198 47.989 1.00 58.42 C ATOM 180 NE2 HIS 100 -8.775 40.387 49.427 1.00 58.42 N ATOM 181 CD2 HIS 100 -7.463 40.819 49.475 1.00 58.42 C ATOM 182 CE1 HIS 100 -9.245 40.871 48.292 1.00 58.42 C ATOM 183 C HIS 100 -6.398 44.139 49.381 1.00 58.42 C ATOM 184 O HIS 100 -7.580 44.420 49.579 1.00 58.42 O ATOM 185 N GLU 101 -5.467 44.202 50.345 1.00 74.37 N ATOM 186 CA GLU 101 -5.774 44.519 51.707 1.00 74.37 C ATOM 187 CB GLU 101 -4.499 44.612 52.561 1.00 74.37 C ATOM 188 CG GLU 101 -3.714 43.302 52.619 1.00 74.37 C ATOM 189 CD GLU 101 -4.395 42.379 53.613 1.00 74.37 C ATOM 190 OE1 GLU 101 -5.421 42.801 54.214 1.00 74.37 O ATOM 191 OE2 GLU 101 -3.891 41.240 53.790 1.00 74.37 O ATOM 192 C GLU 101 -6.406 45.873 51.716 1.00 74.37 C ATOM 193 O GLU 101 -7.330 46.143 52.483 1.00 74.37 O ATOM 194 N ARG 102 -5.930 46.752 50.822 1.00 88.39 N ATOM 195 CA ARG 102 -6.391 48.104 50.778 1.00 88.39 C ATOM 196 CB ARG 102 -5.788 48.856 49.581 1.00 88.39 C ATOM 197 CG ARG 102 -4.254 48.885 49.573 1.00 88.39 C ATOM 198 CD ARG 102 -3.670 49.563 48.331 1.00 88.39 C ATOM 199 NE ARG 102 -4.487 50.785 48.089 1.00 88.39 N ATOM 200 CZ ARG 102 -4.053 51.777 47.258 1.00 88.39 C ATOM 201 NH1 ARG 102 -2.865 51.654 46.602 1.00 88.39 N ATOM 202 NH2 ARG 102 -4.812 52.899 47.082 1.00 88.39 N ATOM 203 C ARG 102 -7.873 48.072 50.582 1.00 88.39 C ATOM 204 O ARG 102 -8.619 48.744 51.292 1.00 88.39 O ATOM 205 N ILE 103 -8.352 47.263 49.623 1.00 16.46 N ATOM 206 CA ILE 103 -9.764 47.216 49.402 1.00 16.46 C ATOM 207 CB ILE 103 -10.140 46.350 48.236 1.00 16.46 C ATOM 208 CG1 ILE 103 -9.525 46.933 46.955 1.00 16.46 C ATOM 209 CG2 ILE 103 -11.674 46.234 48.178 1.00 16.46 C ATOM 210 CD1 ILE 103 -9.570 45.980 45.762 1.00 16.46 C ATOM 211 C ILE 103 -10.405 46.650 50.663 1.00 16.46 C ATOM 212 O ILE 103 -11.498 47.153 51.035 1.00 16.46 O ATOM 213 OXT ILE 103 -9.814 45.718 51.275 1.00 16.46 O