EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:16:36 REMARK 6 MODELLER OBJECTIVE FUNCTION: 93.4337 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 56.000 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1694.39197 REMARK 6 GA341 score: 0.98726 REMARK 6 Normalized DOPE score: -0.83362 REMARK 6 TEMPLATE: 2i13A02 75:A - 99:A MODELS 1: - 25: AT 56.0% ATOM 1 N GLU 91 -9.389 25.945 55.747 1.00 26.75 N ATOM 2 CA GLU 91 -9.722 26.614 57.025 1.00 26.75 C ATOM 3 CB GLU 91 -10.865 27.620 56.810 1.00 26.75 C ATOM 4 CG GLU 91 -11.215 28.447 58.046 1.00 26.75 C ATOM 5 CD GLU 91 -12.310 29.431 57.649 1.00 26.75 C ATOM 6 OE1 GLU 91 -12.705 29.427 56.451 1.00 26.75 O ATOM 7 OE2 GLU 91 -12.763 30.202 58.536 1.00 26.75 O ATOM 8 C GLU 91 -10.138 25.608 58.050 1.00 26.75 C ATOM 9 O GLU 91 -10.600 24.518 57.715 1.00 26.75 O ATOM 10 N LYS 92 -9.953 25.937 59.343 1.00109.03 N ATOM 11 CA LYS 92 -10.335 24.989 60.349 1.00109.03 C ATOM 12 CB LYS 92 -9.229 24.716 61.384 1.00109.03 C ATOM 13 CG LYS 92 -7.977 24.064 60.787 1.00109.03 C ATOM 14 CD LYS 92 -7.167 24.993 59.877 1.00109.03 C ATOM 15 CE LYS 92 -5.942 24.318 59.250 1.00109.03 C ATOM 16 NZ LYS 92 -5.078 23.749 60.307 1.00109.03 N ATOM 17 C LYS 92 -11.485 25.577 61.094 1.00109.03 C ATOM 18 O LYS 92 -11.329 26.488 61.904 1.00109.03 O ATOM 19 N PRO 93 -12.643 25.069 60.805 1.00115.72 N ATOM 20 CA PRO 93 -13.861 25.532 61.409 1.00115.72 C ATOM 21 CD PRO 93 -12.876 24.390 59.544 1.00115.72 C ATOM 22 CB PRO 93 -14.995 25.007 60.522 1.00115.72 C ATOM 23 CG PRO 93 -14.337 23.935 59.633 1.00115.72 C ATOM 24 C PRO 93 -14.049 25.186 62.854 1.00115.72 C ATOM 25 O PRO 93 -14.807 25.890 63.517 1.00115.72 O ATOM 26 N PHE 94 -13.403 24.129 63.383 1.00 60.39 N ATOM 27 CA PHE 94 -13.736 23.782 64.740 1.00 60.39 C ATOM 28 CB PHE 94 -14.030 22.284 64.930 1.00 60.39 C ATOM 29 CG PHE 94 -15.254 22.002 64.129 1.00 60.39 C ATOM 30 CD1 PHE 94 -16.497 22.346 64.608 1.00 60.39 C ATOM 31 CD2 PHE 94 -15.157 21.397 62.898 1.00 60.39 C ATOM 32 CE1 PHE 94 -17.624 22.086 63.866 1.00 60.39 C ATOM 33 CE2 PHE 94 -16.281 21.134 62.153 1.00 60.39 C ATOM 34 CZ PHE 94 -17.518 21.484 62.635 1.00 60.39 C ATOM 35 C PHE 94 -12.629 24.169 65.664 1.00 60.39 C ATOM 36 O PHE 94 -11.480 23.775 65.479 1.00 60.39 O ATOM 37 N THR 95 -12.970 24.936 66.720 1.00 99.09 N ATOM 38 CA THR 95 -11.969 25.420 67.627 1.00 99.09 C ATOM 39 CB THR 95 -12.007 26.912 67.783 1.00 99.09 C ATOM 40 OG1 THR 95 -10.891 27.351 68.541 1.00 99.09 O ATOM 41 CG2 THR 95 -13.318 27.311 68.485 1.00 99.09 C ATOM 42 C THR 95 -12.174 24.819 68.988 1.00 99.09 C ATOM 43 O THR 95 -13.303 24.643 69.446 1.00 99.09 O ATOM 44 N CYS 96 -11.057 24.467 69.664 1.00 40.94 N ATOM 45 CA CYS 96 -11.115 23.890 70.983 1.00 40.94 C ATOM 46 CB CYS 96 -9.824 23.145 71.380 1.00 40.94 C ATOM 47 SG CYS 96 -9.900 22.432 73.051 1.00 40.94 S ATOM 48 C CYS 96 -11.318 24.998 71.973 1.00 40.94 C ATOM 49 O CYS 96 -10.663 26.038 71.906 1.00 40.94 O ATOM 50 N THR 97 -12.239 24.789 72.935 1.00113.40 N ATOM 51 CA THR 97 -12.531 25.805 73.902 1.00113.40 C ATOM 52 CB THR 97 -13.667 25.435 74.808 1.00113.40 C ATOM 53 OG1 THR 97 -13.326 24.304 75.597 1.00113.40 O ATOM 54 CG2 THR 97 -14.894 25.123 73.935 1.00113.40 C ATOM 55 C THR 97 -11.339 26.063 74.776 1.00113.40 C ATOM 56 O THR 97 -11.008 27.215 75.054 1.00113.40 O ATOM 57 N GLN 98 -10.673 25.004 75.272 1.00 78.53 N ATOM 58 CA GLN 98 -9.611 25.281 76.198 1.00 78.53 C ATOM 59 CB GLN 98 -9.061 24.029 76.893 1.00 78.53 C ATOM 60 CG GLN 98 -7.961 24.365 77.898 1.00 78.53 C ATOM 61 CD GLN 98 -7.209 23.087 78.222 1.00 78.53 C ATOM 62 OE1 GLN 98 -7.109 22.188 77.390 1.00 78.53 O ATOM 63 NE2 GLN 98 -6.650 23.003 79.459 1.00 78.53 N ATOM 64 C GLN 98 -8.416 25.917 75.553 1.00 78.53 C ATOM 65 O GLN 98 -7.992 27.004 75.945 1.00 78.53 O ATOM 66 N CYS 99 -7.846 25.213 74.554 1.00104.19 N ATOM 67 CA CYS 99 -6.618 25.545 73.883 1.00104.19 C ATOM 68 CB CYS 99 -6.095 24.335 73.095 1.00104.19 C ATOM 69 SG CYS 99 -4.549 24.661 72.211 1.00104.19 S ATOM 70 C CYS 99 -6.752 26.689 72.925 1.00104.19 C ATOM 71 O CYS 99 -5.891 27.566 72.868 1.00104.19 O ATOM 72 N GLY 100 -7.843 26.706 72.137 1.00 23.99 N ATOM 73 CA GLY 100 -7.996 27.708 71.123 1.00 23.99 C ATOM 74 C GLY 100 -7.476 27.151 69.827 1.00 23.99 C ATOM 75 O GLY 100 -7.446 27.846 68.813 1.00 23.99 O ATOM 76 N LYS 101 -7.050 25.871 69.829 1.00113.07 N ATOM 77 CA LYS 101 -6.524 25.226 68.655 1.00113.07 C ATOM 78 CB LYS 101 -5.865 23.872 68.978 1.00113.07 C ATOM 79 CG LYS 101 -5.143 23.217 67.800 1.00113.07 C ATOM 80 CD LYS 101 -3.785 23.844 67.487 1.00113.07 C ATOM 81 CE LYS 101 -2.701 23.505 68.513 1.00113.07 C ATOM 82 NZ LYS 101 -1.443 24.210 68.168 1.00113.07 N ATOM 83 C LYS 101 -7.660 24.957 67.708 1.00113.07 C ATOM 84 O LYS 101 -8.754 24.589 68.133 1.00113.07 O ATOM 85 N SER 102 -7.423 25.125 66.384 1.00 47.73 N ATOM 86 CA SER 102 -8.473 24.903 65.422 1.00 47.73 C ATOM 87 CB SER 102 -8.669 26.045 64.414 1.00 47.73 C ATOM 88 OG SER 102 -9.202 27.189 65.062 1.00 47.73 O ATOM 89 C SER 102 -8.148 23.694 64.603 1.00 47.73 C ATOM 90 O SER 102 -6.982 23.375 64.379 1.00 47.73 O ATOM 91 N PHE 103 -9.197 22.985 64.130 1.00 65.30 N ATOM 92 CA PHE 103 -8.978 21.779 63.384 1.00 65.30 C ATOM 93 CB PHE 103 -9.327 20.516 64.184 1.00 65.30 C ATOM 94 CG PHE 103 -8.387 20.482 65.337 1.00 65.30 C ATOM 95 CD1 PHE 103 -7.135 19.935 65.197 1.00 65.30 C ATOM 96 CD2 PHE 103 -8.751 21.009 66.554 1.00 65.30 C ATOM 97 CE1 PHE 103 -6.258 19.901 66.253 1.00 65.30 C ATOM 98 CE2 PHE 103 -7.877 20.981 67.615 1.00 65.30 C ATOM 99 CZ PHE 103 -6.629 20.422 67.468 1.00 65.30 C ATOM 100 C PHE 103 -9.834 21.779 62.158 1.00 65.30 C ATOM 101 O PHE 103 -10.896 22.399 62.110 1.00 65.30 O ATOM 102 N SER 104 -9.345 21.075 61.118 1.00 36.97 N ATOM 103 CA SER 104 -10.021 20.929 59.863 1.00 36.97 C ATOM 104 CB SER 104 -9.123 20.306 58.774 1.00 36.97 C ATOM 105 OG SER 104 -8.748 18.986 59.138 1.00 36.97 O ATOM 106 C SER 104 -11.216 20.038 60.035 1.00 36.97 C ATOM 107 O SER 104 -12.208 20.191 59.323 1.00 36.97 O ATOM 108 N GLN 105 -11.169 19.079 60.982 1.00 88.20 N ATOM 109 CA GLN 105 -12.271 18.162 61.086 1.00 88.20 C ATOM 110 CB GLN 105 -11.896 16.726 60.701 1.00 88.20 C ATOM 111 CG GLN 105 -10.835 16.140 61.635 1.00 88.20 C ATOM 112 CD GLN 105 -10.553 14.714 61.192 1.00 88.20 C ATOM 113 OE1 GLN 105 -11.325 14.120 60.441 1.00 88.20 O ATOM 114 NE2 GLN 105 -9.416 14.143 61.673 1.00 88.20 N ATOM 115 C GLN 105 -12.782 18.098 62.491 1.00 88.20 C ATOM 116 O GLN 105 -12.032 18.224 63.458 1.00 88.20 O ATOM 117 N SER 106 -14.108 17.877 62.610 1.00 67.63 N ATOM 118 CA SER 106 -14.787 17.788 63.870 1.00 67.63 C ATOM 119 CB SER 106 -16.311 17.642 63.719 1.00 67.63 C ATOM 120 OG SER 106 -16.926 17.554 64.996 1.00 67.63 O ATOM 121 C SER 106 -14.302 16.580 64.607 1.00 67.63 C ATOM 122 O SER 106 -14.117 16.626 65.822 1.00 67.63 O ATOM 123 N SER 107 -14.069 15.465 63.890 1.00 69.49 N ATOM 124 CA SER 107 -13.679 14.247 64.542 1.00 69.49 C ATOM 125 CB SER 107 -13.470 13.088 63.549 1.00 69.49 C ATOM 126 OG SER 107 -14.694 12.765 62.903 1.00 69.49 O ATOM 127 C SER 107 -12.376 14.458 65.244 1.00 69.49 C ATOM 128 O SER 107 -12.191 13.998 66.370 1.00 69.49 O ATOM 129 N TYR 108 -11.438 15.163 64.585 1.00 93.15 N ATOM 130 CA TYR 108 -10.125 15.362 65.127 1.00 93.15 C ATOM 131 CB TYR 108 -9.151 15.973 64.103 1.00 93.15 C ATOM 132 CG TYR 108 -7.768 15.883 64.652 1.00 93.15 C ATOM 133 CD1 TYR 108 -7.195 14.659 64.914 1.00 93.15 C ATOM 134 CD2 TYR 108 -7.024 17.018 64.863 1.00 93.15 C ATOM 135 CE1 TYR 108 -5.915 14.570 65.412 1.00 93.15 C ATOM 136 CE2 TYR 108 -5.744 16.943 65.360 1.00 93.15 C ATOM 137 CZ TYR 108 -5.186 15.716 65.632 1.00 93.15 C ATOM 138 OH TYR 108 -3.872 15.636 66.141 1.00 93.15 O ATOM 139 C TYR 108 -10.217 16.230 66.344 1.00 93.15 C ATOM 140 O TYR 108 -9.513 16.004 67.326 1.00 93.15 O ATOM 141 N LEU 109 -11.090 17.256 66.304 1.00100.85 N ATOM 142 CA LEU 109 -11.269 18.148 67.415 1.00100.85 C ATOM 143 CB LEU 109 -12.295 19.256 67.091 1.00100.85 C ATOM 144 CG LEU 109 -12.592 20.268 68.220 1.00100.85 C ATOM 145 CD1 LEU 109 -13.487 19.670 69.316 1.00100.85 C ATOM 146 CD2 LEU 109 -11.300 20.867 68.791 1.00100.85 C ATOM 147 C LEU 109 -11.763 17.346 68.580 1.00100.85 C ATOM 148 O LEU 109 -11.333 17.547 69.716 1.00100.85 O ATOM 149 N ASN 110 -12.666 16.386 68.310 1.00 67.11 N ATOM 150 CA ASN 110 -13.271 15.579 69.331 1.00 67.11 C ATOM 151 CB ASN 110 -14.272 14.572 68.738 1.00 67.11 C ATOM 152 CG ASN 110 -15.075 13.955 69.871 1.00 67.11 C ATOM 153 OD1 ASN 110 -14.524 13.347 70.788 1.00 67.11 O ATOM 154 ND2 ASN 110 -16.424 14.118 69.801 1.00 67.11 N ATOM 155 C ASN 110 -12.212 14.804 70.051 1.00 67.11 C ATOM 156 O ASN 110 -12.226 14.717 71.279 1.00 67.11 O ATOM 157 N GLN 111 -11.262 14.219 69.296 1.00118.23 N ATOM 158 CA GLN 111 -10.204 13.454 69.891 1.00118.23 C ATOM 159 CB GLN 111 -9.267 12.813 68.856 1.00118.23 C ATOM 160 CG GLN 111 -8.047 12.147 69.490 1.00118.23 C ATOM 161 CD GLN 111 -8.554 11.094 70.457 1.00118.23 C ATOM 162 OE1 GLN 111 -8.279 11.149 71.655 1.00118.23 O ATOM 163 NE2 GLN 111 -9.324 10.108 69.922 1.00118.23 N ATOM 164 C GLN 111 -9.368 14.367 70.724 1.00118.23 C ATOM 165 O GLN 111 -8.939 14.007 71.818 1.00118.23 O ATOM 166 N HIS 112 -9.130 15.589 70.216 1.00 48.80 N ATOM 167 CA HIS 112 -8.290 16.546 70.872 1.00 48.80 C ATOM 168 ND1 HIS 112 -6.044 19.052 70.723 1.00 48.80 N ATOM 169 CG HIS 112 -7.418 18.941 70.745 1.00 48.80 C ATOM 170 CB HIS 112 -8.201 17.857 70.072 1.00 48.80 C ATOM 171 NE2 HIS 112 -6.806 20.767 71.917 1.00 48.80 N ATOM 172 CD2 HIS 112 -7.866 19.996 71.478 1.00 48.80 C ATOM 173 CE1 HIS 112 -5.733 20.161 71.440 1.00 48.80 C ATOM 174 C HIS 112 -8.863 16.872 72.209 1.00 48.80 C ATOM 175 O HIS 112 -8.139 16.931 73.201 1.00 48.80 O ATOM 176 N MET 113 -10.190 17.067 72.279 1.00 28.14 N ATOM 177 CA MET 113 -10.807 17.441 73.516 1.00 28.14 C ATOM 178 CB MET 113 -12.330 17.613 73.384 1.00 28.14 C ATOM 179 CG MET 113 -12.748 18.773 72.477 1.00 28.14 C ATOM 180 SD MET 113 -14.541 18.902 72.200 1.00 28.14 S ATOM 181 CE MET 113 -14.942 19.426 73.890 1.00 28.14 C ATOM 182 C MET 113 -10.567 16.359 74.525 1.00 28.14 C ATOM 183 O MET 113 -10.273 16.641 75.686 1.00 28.14 O ATOM 184 N ARG 114 -10.667 15.084 74.106 1.00139.33 N ATOM 185 CA ARG 114 -10.524 13.996 75.031 1.00139.33 C ATOM 186 CB ARG 114 -10.663 12.618 74.355 1.00139.33 C ATOM 187 CG ARG 114 -12.079 12.321 73.857 1.00139.33 C ATOM 188 CD ARG 114 -13.086 12.160 74.995 1.00139.33 C ATOM 189 NE ARG 114 -13.339 13.515 75.554 1.00139.33 N ATOM 190 CZ ARG 114 -14.348 14.285 75.049 1.00139.33 C ATOM 191 NH1 ARG 114 -15.151 13.800 74.059 1.00139.33 N ATOM 192 NH2 ARG 114 -14.557 15.540 75.540 1.00139.33 N ATOM 193 C ARG 114 -9.169 14.055 75.655 1.00139.33 C ATOM 194 O ARG 114 -9.034 13.928 76.871 1.00139.33 O ATOM 195 N ILE 115 -8.119 14.264 74.844 1.00 74.82 N ATOM 196 CA ILE 115 -6.817 14.289 75.436 1.00 74.82 C ATOM 197 CB ILE 115 -5.692 14.106 74.453 1.00 74.82 C ATOM 198 CG1 ILE 115 -5.670 15.227 73.402 1.00 74.82 C ATOM 199 CG2 ILE 115 -5.806 12.696 73.852 1.00 74.82 C ATOM 200 CD1 ILE 115 -4.377 15.258 72.594 1.00 74.82 C ATOM 201 C ILE 115 -6.629 15.612 76.160 1.00 74.82 C ATOM 202 O ILE 115 -6.412 15.568 77.401 1.00 74.82 O ATOM 203 OXT ILE 115 -6.699 16.679 75.495 1.00 74.82 O