EXPDTA THEORETICAL MODEL, MODELLER 9.19 2017/10/25 12:01:33 REMARK 6 MODELLER OBJECTIVE FUNCTION: 78.6098 REMARK 6 MODELLER BEST TEMPLATE % SEQ ID: 47.826 REMARK 6 SEQUENCE: model REMARK 6 ALIGNMENT: alignment.pir REMARK 6 DOPE score: -1619.89722 REMARK 6 GA341 score: 0.99993 REMARK 6 Normalized DOPE score: -0.12333 REMARK 6 TEMPLATE: 2i13A02 78:A - 100:A MODELS 1: - 23: AT 47.8% ATOM 1 N PHE 94 -7.824 25.643 51.577 1.00 36.70 N ATOM 2 CA PHE 94 -6.865 24.769 52.292 1.00 36.70 C ATOM 3 CB PHE 94 -5.921 25.624 53.153 1.00 36.70 C ATOM 4 CG PHE 94 -5.216 26.555 52.227 1.00 36.70 C ATOM 5 CD1 PHE 94 -4.072 26.174 51.563 1.00 36.70 C ATOM 6 CD2 PHE 94 -5.709 27.824 52.023 1.00 36.70 C ATOM 7 CE1 PHE 94 -3.438 27.051 50.711 1.00 36.70 C ATOM 8 CE2 PHE 94 -5.081 28.703 51.174 1.00 36.70 C ATOM 9 CZ PHE 94 -3.938 28.318 50.517 1.00 36.70 C ATOM 10 C PHE 94 -7.632 23.844 53.177 1.00 36.70 C ATOM 11 O PHE 94 -8.488 24.279 53.945 1.00 36.70 O ATOM 12 N THR 95 -7.347 22.530 53.087 1.00100.44 N ATOM 13 CA THR 95 -8.112 21.604 53.870 1.00100.44 C ATOM 14 CB THR 95 -8.839 20.580 53.052 1.00100.44 C ATOM 15 OG1 THR 95 -7.915 19.794 52.314 1.00100.44 O ATOM 16 CG2 THR 95 -9.804 21.308 52.100 1.00100.44 C ATOM 17 C THR 95 -7.206 20.864 54.796 1.00100.44 C ATOM 18 O THR 95 -6.048 20.592 54.484 1.00100.44 O ATOM 19 N CYS 96 -7.733 20.549 55.993 1.00 38.14 N ATOM 20 CA CYS 96 -6.993 19.832 56.984 1.00 38.14 C ATOM 21 CB CYS 96 -7.597 19.962 58.393 1.00 38.14 C ATOM 22 SG CYS 96 -6.667 19.052 59.662 1.00 38.14 S ATOM 23 C CYS 96 -6.985 18.391 56.603 1.00 38.14 C ATOM 24 O CYS 96 -8.009 17.826 56.227 1.00 38.14 O ATOM 25 N THR 97 -5.806 17.755 56.694 1.00103.74 N ATOM 26 CA THR 97 -5.721 16.382 56.312 1.00103.74 C ATOM 27 CB THR 97 -4.311 15.869 56.305 1.00103.74 C ATOM 28 OG1 THR 97 -3.736 15.974 57.600 1.00103.74 O ATOM 29 CG2 THR 97 -3.498 16.694 55.291 1.00103.74 C ATOM 30 C THR 97 -6.525 15.545 57.255 1.00103.74 C ATOM 31 O THR 97 -7.232 14.633 56.828 1.00103.74 O ATOM 32 N GLN 98 -6.429 15.812 58.573 1.00112.06 N ATOM 33 CA GLN 98 -7.111 14.937 59.483 1.00112.06 C ATOM 34 CB GLN 98 -6.749 15.217 60.953 1.00112.06 C ATOM 35 CG GLN 98 -7.552 14.375 61.948 1.00112.06 C ATOM 36 CD GLN 98 -7.384 12.910 61.578 1.00112.06 C ATOM 37 OE1 GLN 98 -6.269 12.421 61.408 1.00112.06 O ATOM 38 NE2 GLN 98 -8.529 12.190 61.434 1.00112.06 N ATOM 39 C GLN 98 -8.606 15.021 59.383 1.00112.06 C ATOM 40 O GLN 98 -9.264 14.030 59.068 1.00112.06 O ATOM 41 N CYS 99 -9.170 16.215 59.656 1.00 65.35 N ATOM 42 CA CYS 99 -10.595 16.421 59.688 1.00 65.35 C ATOM 43 CB CYS 99 -10.984 17.681 60.481 1.00 65.35 C ATOM 44 SG CYS 99 -10.206 19.186 59.823 1.00 65.35 S ATOM 45 C CYS 99 -11.206 16.509 58.322 1.00 65.35 C ATOM 46 O CYS 99 -12.282 15.964 58.083 1.00 65.35 O ATOM 47 N GLY 100 -10.534 17.193 57.377 1.00 27.26 N ATOM 48 CA GLY 100 -11.119 17.376 56.079 1.00 27.26 C ATOM 49 C GLY 100 -11.819 18.706 56.067 1.00 27.26 C ATOM 50 O GLY 100 -12.489 19.056 55.097 1.00 27.26 O ATOM 51 N LYS 101 -11.683 19.484 57.161 1.00 94.31 N ATOM 52 CA LYS 101 -12.292 20.781 57.253 1.00 94.31 C ATOM 53 CB LYS 101 -12.192 21.388 58.664 1.00 94.31 C ATOM 54 CG LYS 101 -13.022 22.655 58.857 1.00 94.31 C ATOM 55 CD LYS 101 -13.005 23.164 60.301 1.00 94.31 C ATOM 56 CE LYS 101 -13.300 22.081 61.339 1.00 94.31 C ATOM 57 NZ LYS 101 -13.047 22.607 62.701 1.00 94.31 N ATOM 58 C LYS 101 -11.555 21.696 56.323 1.00 94.31 C ATOM 59 O LYS 101 -10.341 21.585 56.158 1.00 94.31 O ATOM 60 N SER 102 -12.277 22.642 55.687 1.00 87.04 N ATOM 61 CA SER 102 -11.626 23.508 54.746 1.00 87.04 C ATOM 62 CB SER 102 -12.315 23.516 53.371 1.00 87.04 C ATOM 63 OG SER 102 -11.598 24.338 52.468 1.00 87.04 O ATOM 64 C SER 102 -11.653 24.903 55.296 1.00 87.04 C ATOM 65 O SER 102 -12.589 25.286 55.996 1.00 87.04 O ATOM 66 N PHE 103 -10.604 25.701 54.995 1.00139.82 N ATOM 67 CA PHE 103 -10.508 27.033 55.528 1.00139.82 C ATOM 68 CB PHE 103 -9.339 27.198 56.514 1.00139.82 C ATOM 69 CG PHE 103 -9.588 26.321 57.693 1.00139.82 C ATOM 70 CD1 PHE 103 -9.207 24.998 57.677 1.00139.82 C ATOM 71 CD2 PHE 103 -10.214 26.821 58.811 1.00139.82 C ATOM 72 CE1 PHE 103 -9.438 24.188 58.765 1.00139.82 C ATOM 73 CE2 PHE 103 -10.445 26.015 59.901 1.00139.82 C ATOM 74 CZ PHE 103 -10.059 24.696 59.880 1.00139.82 C ATOM 75 C PHE 103 -10.231 27.984 54.409 1.00139.82 C ATOM 76 O PHE 103 -9.629 27.633 53.396 1.00139.82 O ATOM 77 N ILE 104 -10.705 29.233 54.568 1.00 88.70 N ATOM 78 CA ILE 104 -10.476 30.256 53.597 1.00 88.70 C ATOM 79 CB ILE 104 -11.262 31.506 53.862 1.00 88.70 C ATOM 80 CG1 ILE 104 -10.857 32.126 55.210 1.00 88.70 C ATOM 81 CG2 ILE 104 -12.755 31.159 53.746 1.00 88.70 C ATOM 82 CD1 ILE 104 -11.417 33.532 55.418 1.00 88.70 C ATOM 83 C ILE 104 -9.022 30.614 53.589 1.00 88.70 C ATOM 84 O ILE 104 -8.441 30.825 52.524 1.00 88.70 O ATOM 85 N GLN 105 -8.390 30.701 54.780 1.00 39.60 N ATOM 86 CA GLN 105 -7.022 31.142 54.802 1.00 39.60 C ATOM 87 CB GLN 105 -6.811 32.452 55.581 1.00 39.60 C ATOM 88 CG GLN 105 -7.570 33.635 54.979 1.00 39.60 C ATOM 89 CD GLN 105 -7.196 34.879 55.768 1.00 39.60 C ATOM 90 OE1 GLN 105 -6.114 34.958 56.346 1.00 39.60 O ATOM 91 NE2 GLN 105 -8.113 35.883 55.794 1.00 39.60 N ATOM 92 C GLN 105 -6.131 30.106 55.414 1.00 39.60 C ATOM 93 O GLN 105 -6.537 29.320 56.269 1.00 39.60 O ATOM 94 N SER 106 -4.863 30.103 54.960 1.00 66.15 N ATOM 95 CA SER 106 -3.872 29.165 55.390 1.00 66.15 C ATOM 96 CB SER 106 -2.545 29.306 54.627 1.00 66.15 C ATOM 97 OG SER 106 -1.610 28.346 55.096 1.00 66.15 O ATOM 98 C SER 106 -3.568 29.355 56.840 1.00 66.15 C ATOM 99 O SER 106 -3.390 28.384 57.572 1.00 66.15 O ATOM 100 N SER 107 -3.508 30.611 57.307 1.00 64.44 N ATOM 101 CA SER 107 -3.128 30.847 58.672 1.00 64.44 C ATOM 102 CB SER 107 -3.054 32.345 59.027 1.00 64.44 C ATOM 103 OG SER 107 -2.019 32.968 58.281 1.00 64.44 O ATOM 104 C SER 107 -4.134 30.223 59.583 1.00 64.44 C ATOM 105 O SER 107 -3.778 29.648 60.611 1.00 64.44 O ATOM 106 N HIS 108 -5.425 30.322 59.224 1.00 89.76 N ATOM 107 CA HIS 108 -6.456 29.808 60.075 1.00 89.76 C ATOM 108 ND1 HIS 108 -9.423 28.835 61.096 1.00 89.76 N ATOM 109 CG HIS 108 -8.893 30.031 60.670 1.00 89.76 C ATOM 110 CB HIS 108 -7.865 30.169 59.587 1.00 89.76 C ATOM 111 NE2 HIS 108 -10.371 30.425 62.328 1.00 89.76 N ATOM 112 CD2 HIS 108 -9.484 30.993 61.431 1.00 89.76 C ATOM 113 CE1 HIS 108 -10.301 29.129 62.088 1.00 89.76 C ATOM 114 C HIS 108 -6.346 28.317 60.140 1.00 89.76 C ATOM 115 O HIS 108 -6.524 27.719 61.200 1.00 89.76 O ATOM 116 N LEU 109 -6.046 27.673 58.997 1.00102.79 N ATOM 117 CA LEU 109 -5.966 26.239 58.962 1.00102.79 C ATOM 118 CB LEU 109 -5.658 25.704 57.546 1.00102.79 C ATOM 119 CG LEU 109 -5.875 24.184 57.327 1.00102.79 C ATOM 120 CD1 LEU 109 -5.436 23.773 55.917 1.00102.79 C ATOM 121 CD2 LEU 109 -5.231 23.305 58.412 1.00102.79 C ATOM 122 C LEU 109 -4.831 25.837 59.853 1.00102.79 C ATOM 123 O LEU 109 -4.938 24.886 60.626 1.00102.79 O ATOM 124 N ASN 110 -3.723 26.597 59.792 1.00 67.88 N ATOM 125 CA ASN 110 -2.531 26.271 60.517 1.00 67.88 C ATOM 126 CB ASN 110 -1.433 27.330 60.318 1.00 67.88 C ATOM 127 CG ASN 110 -0.122 26.795 60.873 1.00 67.88 C ATOM 128 OD1 ASN 110 -0.109 25.970 61.784 1.00 67.88 O ATOM 129 ND2 ASN 110 1.016 27.282 60.308 1.00 67.88 N ATOM 130 C ASN 110 -2.847 26.204 61.975 1.00 67.88 C ATOM 131 O ASN 110 -2.400 25.293 62.670 1.00 67.88 O ATOM 132 N GLN 111 -3.627 27.169 62.490 1.00103.41 N ATOM 133 CA GLN 111 -3.929 27.142 63.891 1.00103.41 C ATOM 134 CB GLN 111 -4.678 28.400 64.370 1.00103.41 C ATOM 135 CG GLN 111 -6.088 28.563 63.803 1.00103.41 C ATOM 136 CD GLN 111 -7.077 28.073 64.851 1.00103.41 C ATOM 137 OE1 GLN 111 -6.688 27.550 65.894 1.00103.41 O ATOM 138 NE2 GLN 111 -8.395 28.258 64.575 1.00103.41 N ATOM 139 C GLN 111 -4.755 25.924 64.176 1.00103.41 C ATOM 140 O GLN 111 -4.575 25.263 65.198 1.00103.41 O ATOM 141 N HIS 112 -5.681 25.587 63.260 1.00 47.89 N ATOM 142 CA HIS 112 -6.545 24.456 63.449 1.00 47.89 C ATOM 143 ND1 HIS 112 -9.505 22.939 63.241 1.00 47.89 N ATOM 144 CG HIS 112 -8.399 23.055 62.430 1.00 47.89 C ATOM 145 CB HIS 112 -7.557 24.291 62.302 1.00 47.89 C ATOM 146 NE2 HIS 112 -9.243 20.972 62.236 1.00 47.89 N ATOM 147 CD2 HIS 112 -8.254 21.846 61.822 1.00 47.89 C ATOM 148 CE1 HIS 112 -9.970 21.672 63.087 1.00 47.89 C ATOM 149 C HIS 112 -5.736 23.194 63.523 1.00 47.89 C ATOM 150 O HIS 112 -5.972 22.346 64.381 1.00 47.89 O ATOM 151 N MET 113 -4.737 23.042 62.639 1.00108.81 N ATOM 152 CA MET 113 -3.961 21.833 62.572 1.00108.81 C ATOM 153 CB MET 113 -2.903 21.884 61.456 1.00108.81 C ATOM 154 CG MET 113 -2.058 20.614 61.346 1.00108.81 C ATOM 155 SD MET 113 -0.796 20.660 60.038 1.00108.81 S ATOM 156 CE MET 113 -1.970 20.473 58.665 1.00108.81 C ATOM 157 C MET 113 -3.229 21.608 63.857 1.00108.81 C ATOM 158 O MET 113 -3.118 20.480 64.336 1.00108.81 O ATOM 159 N ARG 114 -2.716 22.691 64.455 1.00101.95 N ATOM 160 CA ARG 114 -1.907 22.595 65.633 1.00101.95 C ATOM 161 CB ARG 114 -1.411 23.977 66.092 1.00101.95 C ATOM 162 CG ARG 114 -0.411 24.590 65.109 1.00101.95 C ATOM 163 CD ARG 114 -0.235 26.104 65.243 1.00101.95 C ATOM 164 NE ARG 114 0.518 26.388 66.496 1.00101.95 N ATOM 165 CZ ARG 114 1.051 27.630 66.689 1.00101.95 C ATOM 166 NH1 ARG 114 0.896 28.591 65.730 1.00101.95 N ATOM 167 NH2 ARG 114 1.729 27.913 67.839 1.00101.95 N ATOM 168 C ARG 114 -2.698 21.976 66.739 1.00101.95 C ATOM 169 O ARG 114 -2.172 21.175 67.510 1.00101.95 O ATOM 170 N ILE 115 -3.997 22.306 66.842 1.00 76.71 N ATOM 171 CA ILE 115 -4.746 21.799 67.951 1.00 76.71 C ATOM 172 CB ILE 115 -6.160 22.305 68.013 1.00 76.71 C ATOM 173 CG1 ILE 115 -6.766 21.999 69.391 1.00 76.71 C ATOM 174 CG2 ILE 115 -6.966 21.702 66.853 1.00 76.71 C ATOM 175 CD1 ILE 115 -8.066 22.754 69.656 1.00 76.71 C ATOM 176 C ILE 115 -4.760 20.304 67.904 1.00 76.71 C ATOM 177 O ILE 115 -4.553 19.659 68.930 1.00 76.71 O ATOM 178 N HIS 116 -4.981 19.701 66.719 1.00 28.61 N ATOM 179 CA HIS 116 -4.988 18.269 66.684 1.00 28.61 C ATOM 180 ND1 HIS 116 -7.722 17.095 65.274 1.00 28.61 N ATOM 181 CG HIS 116 -6.670 17.867 64.836 1.00 28.61 C ATOM 182 CB HIS 116 -5.254 17.673 65.291 1.00 28.61 C ATOM 183 NE2 HIS 116 -8.573 18.586 63.860 1.00 28.61 N ATOM 184 CD2 HIS 116 -7.207 18.772 63.971 1.00 28.61 C ATOM 185 CE1 HIS 116 -8.836 17.568 64.660 1.00 28.61 C ATOM 186 C HIS 116 -3.622 17.779 67.154 1.00 28.61 C ATOM 187 O HIS 116 -3.496 16.554 67.412 1.00 28.61 O ATOM 188 OXT HIS 116 -2.689 18.621 67.269 1.00 28.61 O