EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 11:58:41 REMARK 6 MODELLER OBJECTIVE FUNCTION: 62.2125 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 45.455 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1487.68176 REMARK 6 GA341 score: 0.87697 REMARK 6 Normalized DOPE score: 1.13140 REMARK 6 TEMPLATE: 2i13A02 79:A - 100:A MODELS 1: - 22: AT 45.5% ATOM 1 N ALA 102 -9.526 25.955 54.509 1.00 17.96 N ATOM 2 CA ALA 102 -8.226 25.394 54.078 1.00 17.96 C ATOM 3 CB ALA 102 -7.905 25.810 52.632 1.00 17.96 C ATOM 4 C ALA 102 -7.123 25.875 54.956 1.00 17.96 C ATOM 5 O ALA 102 -7.282 26.841 55.701 1.00 17.96 O ATOM 6 N CYS 103 -5.971 25.180 54.906 1.00 35.31 N ATOM 7 CA CYS 103 -4.857 25.589 55.702 1.00 35.31 C ATOM 8 CB CYS 103 -3.745 24.533 55.797 1.00 35.31 C ATOM 9 SG CYS 103 -2.339 25.080 56.810 1.00 35.31 S ATOM 10 C CYS 103 -4.296 26.799 55.040 1.00 35.31 C ATOM 11 O CYS 103 -4.189 26.861 53.817 1.00 35.31 O ATOM 12 N THR 104 -3.944 27.818 55.838 1.00105.31 N ATOM 13 CA THR 104 -3.436 29.011 55.240 1.00105.31 C ATOM 14 CB THR 104 -3.188 30.106 56.236 1.00105.31 C ATOM 15 OG1 THR 104 -2.206 29.696 57.176 1.00105.31 O ATOM 16 CG2 THR 104 -4.509 30.437 56.952 1.00105.31 C ATOM 17 C THR 104 -2.130 28.716 54.574 1.00105.31 C ATOM 18 O THR 104 -1.910 29.114 53.431 1.00105.31 O ATOM 19 N GLN 105 -1.216 28.012 55.273 1.00107.45 N ATOM 20 CA GLN 105 0.081 27.840 54.683 1.00107.45 C ATOM 21 CB GLN 105 1.123 27.262 55.653 1.00107.45 C ATOM 22 CG GLN 105 1.487 28.215 56.791 1.00107.45 C ATOM 23 CD GLN 105 2.621 27.573 57.570 1.00107.45 C ATOM 24 OE1 GLN 105 3.102 26.498 57.212 1.00107.45 O ATOM 25 NE2 GLN 105 3.067 28.244 58.664 1.00107.45 N ATOM 26 C GLN 105 0.083 26.952 53.475 1.00107.45 C ATOM 27 O GLN 105 0.503 27.373 52.397 1.00107.45 O ATOM 28 N CYS 106 -0.383 25.696 53.623 1.00 55.06 N ATOM 29 CA CYS 106 -0.327 24.758 52.534 1.00 55.06 C ATOM 30 CB CYS 106 -0.455 23.289 52.983 1.00 55.06 C ATOM 31 SG CYS 106 -2.013 22.925 53.838 1.00 55.06 S ATOM 32 C CYS 106 -1.363 25.042 51.489 1.00 55.06 C ATOM 33 O CYS 106 -1.082 24.965 50.293 1.00 55.06 O ATOM 34 N GLY 107 -2.592 25.400 51.911 1.00 22.43 N ATOM 35 CA GLY 107 -3.639 25.615 50.954 1.00 22.43 C ATOM 36 C GLY 107 -4.433 24.346 50.842 1.00 22.43 C ATOM 37 O GLY 107 -5.367 24.257 50.046 1.00 22.43 O ATOM 38 N LYS 108 -4.074 23.326 51.646 1.00 94.26 N ATOM 39 CA LYS 108 -4.769 22.067 51.658 1.00 94.26 C ATOM 40 CB LYS 108 -4.068 21.018 52.545 1.00 94.26 C ATOM 41 CG LYS 108 -4.789 19.671 52.651 1.00 94.26 C ATOM 42 CD LYS 108 -4.730 18.808 51.391 1.00 94.26 C ATOM 43 CE LYS 108 -5.467 17.475 51.550 1.00 94.26 C ATOM 44 NZ LYS 108 -5.482 16.735 50.270 1.00 94.26 N ATOM 45 C LYS 108 -6.138 22.298 52.227 1.00 94.26 C ATOM 46 O LYS 108 -6.309 23.081 53.161 1.00 94.26 O ATOM 47 N SER 109 -7.159 21.606 51.677 1.00 44.90 N ATOM 48 CA SER 109 -8.500 21.809 52.151 1.00 44.90 C ATOM 49 CB SER 109 -9.508 22.132 51.036 1.00 44.90 C ATOM 50 OG SER 109 -9.175 23.365 50.416 1.00 44.90 O ATOM 51 C SER 109 -8.963 20.550 52.812 1.00 44.90 C ATOM 52 O SER 109 -8.558 19.452 52.436 1.00 44.90 O ATOM 53 N PHE 110 -9.835 20.694 53.833 1.00136.35 N ATOM 54 CA PHE 110 -10.302 19.558 54.576 1.00136.35 C ATOM 55 CB PHE 110 -9.767 19.523 56.018 1.00136.35 C ATOM 56 CG PHE 110 -8.300 19.292 55.931 1.00136.35 C ATOM 57 CD1 PHE 110 -7.433 20.351 55.787 1.00136.35 C ATOM 58 CD2 PHE 110 -7.795 18.013 55.978 1.00136.35 C ATOM 59 CE1 PHE 110 -6.078 20.136 55.701 1.00136.35 C ATOM 60 CE2 PHE 110 -6.441 17.794 55.894 1.00136.35 C ATOM 61 CZ PHE 110 -5.580 18.855 55.757 1.00136.35 C ATOM 62 C PHE 110 -11.790 19.620 54.674 1.00136.35 C ATOM 63 O PHE 110 -12.394 20.690 54.625 1.00136.35 O ATOM 64 N SER 111 -12.415 18.434 54.797 1.00 27.04 N ATOM 65 CA SER 111 -13.836 18.322 54.912 1.00 27.04 C ATOM 66 CB SER 111 -14.316 16.860 54.873 1.00 27.04 C ATOM 67 OG SER 111 -13.821 16.155 56.002 1.00 27.04 O ATOM 68 C SER 111 -14.263 18.909 56.221 1.00 27.04 C ATOM 69 O SER 111 -15.285 19.591 56.290 1.00 27.04 O ATOM 70 N SER 112 -13.483 18.679 57.301 1.00 80.08 N ATOM 71 CA SER 112 -13.937 19.174 58.570 1.00 80.08 C ATOM 72 CB SER 112 -14.377 18.078 59.554 1.00 80.08 C ATOM 73 OG SER 112 -13.254 17.320 59.972 1.00 80.08 O ATOM 74 C SER 112 -12.870 19.971 59.249 1.00 80.08 C ATOM 75 O SER 112 -11.678 19.840 58.971 1.00 80.08 O ATOM 76 N LYS 113 -13.320 20.835 60.178 1.00 82.03 N ATOM 77 CA LYS 113 -12.493 21.735 60.925 1.00 82.03 C ATOM 78 CB LYS 113 -13.315 22.660 61.836 1.00 82.03 C ATOM 79 CG LYS 113 -14.215 23.627 61.063 1.00 82.03 C ATOM 80 CD LYS 113 -15.286 24.299 61.924 1.00 82.03 C ATOM 81 CE LYS 113 -16.169 25.272 61.140 1.00 82.03 C ATOM 82 NZ LYS 113 -15.360 26.422 60.677 1.00 82.03 N ATOM 83 C LYS 113 -11.552 20.963 61.797 1.00 82.03 C ATOM 84 O LYS 113 -10.391 21.339 61.943 1.00 82.03 O ATOM 85 N CYS 114 -12.027 19.855 62.397 1.00 23.24 N ATOM 86 CA CYS 114 -11.224 19.107 63.323 1.00 23.24 C ATOM 87 CB CYS 114 -11.974 17.898 63.906 1.00 23.24 C ATOM 88 SG CYS 114 -13.438 18.399 64.858 1.00 23.24 S ATOM 89 C CYS 114 -10.007 18.598 62.620 1.00 23.24 C ATOM 90 O CYS 114 -8.904 18.654 63.161 1.00 23.24 O ATOM 91 N TYR 115 -10.178 18.087 61.386 1.00 46.15 N ATOM 92 CA TYR 115 -9.068 17.570 60.638 1.00 46.15 C ATOM 93 CB TYR 115 -9.466 16.924 59.300 1.00 46.15 C ATOM 94 CG TYR 115 -10.007 15.560 59.564 1.00 46.15 C ATOM 95 CD1 TYR 115 -11.285 15.368 60.029 1.00 46.15 C ATOM 96 CD2 TYR 115 -9.220 14.456 59.330 1.00 46.15 C ATOM 97 CE1 TYR 115 -11.766 14.102 60.263 1.00 46.15 C ATOM 98 CE2 TYR 115 -9.690 13.186 59.560 1.00 46.15 C ATOM 99 CZ TYR 115 -10.969 13.007 60.026 1.00 46.15 C ATOM 100 OH TYR 115 -11.461 11.707 60.264 1.00 46.15 O ATOM 101 C TYR 115 -8.114 18.678 60.334 1.00 46.15 C ATOM 102 O TYR 115 -6.901 18.495 60.394 1.00 46.15 O ATOM 103 N LEU 116 -8.629 19.868 59.990 1.00103.53 N ATOM 104 CA LEU 116 -7.745 20.939 59.640 1.00103.53 C ATOM 105 CB LEU 116 -8.505 22.209 59.210 1.00103.53 C ATOM 106 CG LEU 116 -7.624 23.414 58.807 1.00103.53 C ATOM 107 CD1 LEU 116 -6.937 24.075 60.012 1.00103.53 C ATOM 108 CD2 LEU 116 -6.630 23.024 57.702 1.00103.53 C ATOM 109 C LEU 116 -6.906 21.250 60.840 1.00103.53 C ATOM 110 O LEU 116 -5.709 21.509 60.721 1.00103.53 O ATOM 111 N LYS 117 -7.514 21.206 62.039 1.00 78.16 N ATOM 112 CA LYS 117 -6.800 21.549 63.236 1.00 78.16 C ATOM 113 CB LYS 117 -7.629 21.377 64.518 1.00 78.16 C ATOM 114 CG LYS 117 -6.836 21.744 65.774 1.00 78.16 C ATOM 115 CD LYS 117 -7.654 21.732 67.064 1.00 78.16 C ATOM 116 CE LYS 117 -6.801 21.953 68.315 1.00 78.16 C ATOM 117 NZ LYS 117 -7.662 21.923 69.517 1.00 78.16 N ATOM 118 C LYS 117 -5.620 20.651 63.407 1.00 78.16 C ATOM 119 O LYS 117 -4.522 21.123 63.687 1.00 78.16 O ATOM 120 N ILE 118 -5.801 19.331 63.227 1.00 75.49 N ATOM 121 CA ILE 118 -4.704 18.432 63.441 1.00 75.49 C ATOM 122 CB ILE 118 -5.071 16.978 63.291 1.00 75.49 C ATOM 123 CG1 ILE 118 -3.939 16.088 63.825 1.00 75.49 C ATOM 124 CG2 ILE 118 -5.436 16.687 61.829 1.00 75.49 C ATOM 125 CD1 ILE 118 -4.333 14.618 63.951 1.00 75.49 C ATOM 126 C ILE 118 -3.635 18.762 62.451 1.00 75.49 C ATOM 127 O ILE 118 -2.449 18.762 62.776 1.00 75.49 O ATOM 128 N HIS 119 -4.045 19.070 61.209 1.00 54.77 N ATOM 129 CA HIS 119 -3.128 19.359 60.148 1.00 54.77 C ATOM 130 ND1 HIS 119 -2.242 18.768 57.080 1.00 54.77 N ATOM 131 CG HIS 119 -2.954 19.798 57.651 1.00 54.77 C ATOM 132 CB HIS 119 -3.867 19.627 58.827 1.00 54.77 C ATOM 133 NE2 HIS 119 -1.774 20.592 55.900 1.00 54.77 N ATOM 134 CD2 HIS 119 -2.656 20.906 56.918 1.00 54.77 C ATOM 135 CE1 HIS 119 -1.555 19.297 56.038 1.00 54.77 C ATOM 136 C HIS 119 -2.314 20.574 60.497 1.00 54.77 C ATOM 137 O HIS 119 -1.108 20.609 60.262 1.00 54.77 O ATOM 138 N MET 120 -2.948 21.595 61.101 1.00113.68 N ATOM 139 CA MET 120 -2.278 22.827 61.426 1.00113.68 C ATOM 140 CB MET 120 -3.201 23.822 62.153 1.00113.68 C ATOM 141 CG MET 120 -2.520 25.145 62.522 1.00113.68 C ATOM 142 SD MET 120 -3.539 26.265 63.531 1.00113.68 S ATOM 143 CE MET 120 -4.705 26.675 62.200 1.00113.68 C ATOM 144 C MET 120 -1.144 22.557 62.367 1.00113.68 C ATOM 145 O MET 120 -0.060 23.120 62.216 1.00113.68 O ATOM 146 N MET 121 -1.357 21.664 63.350 1.00 73.60 N ATOM 147 CA MET 121 -0.354 21.420 64.346 1.00 73.60 C ATOM 148 CB MET 121 -0.782 20.405 65.423 1.00 73.60 C ATOM 149 CG MET 121 -1.579 21.006 66.588 1.00 73.60 C ATOM 150 SD MET 121 -3.230 21.640 66.188 1.00 73.60 S ATOM 151 CE MET 121 -2.644 23.279 65.673 1.00 73.60 C ATOM 152 C MET 121 0.902 20.912 63.718 1.00 73.60 C ATOM 153 O MET 121 1.991 21.300 64.137 1.00 73.60 O ATOM 154 N ILE 122 0.808 20.042 62.695 1.00 82.01 N ATOM 155 CA ILE 122 2.025 19.504 62.158 1.00 82.01 C ATOM 156 CB ILE 122 1.821 18.494 61.064 1.00 82.01 C ATOM 157 CG1 ILE 122 1.159 19.125 59.834 1.00 82.01 C ATOM 158 CG2 ILE 122 1.036 17.315 61.660 1.00 82.01 C ATOM 159 CD1 ILE 122 1.184 18.216 58.606 1.00 82.01 C ATOM 160 C ILE 122 2.848 20.629 61.620 1.00 82.01 C ATOM 161 O ILE 122 4.056 20.677 61.844 1.00 82.01 O ATOM 162 N HIS 123 2.215 21.581 60.908 1.00 29.79 N ATOM 163 CA HIS 123 2.969 22.685 60.392 1.00 29.79 C ATOM 164 ND1 HIS 123 1.970 22.764 57.291 1.00 29.79 N ATOM 165 CG HIS 123 1.376 23.184 58.459 1.00 29.79 C ATOM 166 CB HIS 123 2.119 23.726 59.642 1.00 29.79 C ATOM 167 NE2 HIS 123 -0.221 22.501 57.021 1.00 29.79 N ATOM 168 CD2 HIS 123 0.038 23.016 58.278 1.00 29.79 C ATOM 169 CE1 HIS 123 0.969 22.366 56.465 1.00 29.79 C ATOM 170 C HIS 123 3.591 23.412 61.582 1.00 29.79 C ATOM 171 O HIS 123 4.459 24.295 61.346 1.00 29.79 O ATOM 172 OXT HIS 123 3.206 23.104 62.741 1.00 29.79 O