USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 441 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 156:sc= -0.418 (180deg=-1.25!) USER MOD Single : A 6 GLN : amide:sc= -2.82 K(o=-2.8,f=-4.4!) USER MOD Single : A 12 GLN : amide:sc= -7.76! C(o=-7.8!,f=-6.1!) USER MOD Single : A 19 THR OG1 : rot 109:sc= 1.14 USER MOD Single : A 29 HIS : no HD1:sc= -2.37! C(o=-2.4!,f=-3.5!) USER MOD Single : A 34 SER OG : rot -57:sc= 1.13 USER MOD Single : A 35 THR OG1 : rot 61:sc= 1.12 USER MOD Single : A 39 ASN : amide:sc=-0.000515 X(o=-0.00051,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.248 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.914 K(o=-0.91,f=-2.4) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0.0625 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.795 -27.048 -15.681 1.00 0.00 N ATOM 2 CA MET A 1 1.296 -27.617 -14.401 1.00 0.00 C ATOM 3 C MET A 1 1.129 -26.629 -13.249 1.00 0.00 C ATOM 4 O MET A 1 0.548 -26.962 -12.217 1.00 0.00 O ATOM 5 CB MET A 1 2.773 -27.988 -14.571 1.00 0.00 C ATOM 6 CG MET A 1 3.601 -26.912 -15.256 1.00 0.00 C ATOM 7 SD MET A 1 5.156 -27.547 -15.912 1.00 0.00 S ATOM 8 CE MET A 1 6.192 -26.091 -15.796 1.00 0.00 C ATOM 0 H1 MET A 1 1.264 -27.523 -16.479 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.233 -27.193 -15.747 1.00 0.00 H new ATOM 0 H3 MET A 1 1.003 -26.030 -15.713 1.00 0.00 H new ATOM 0 HA MET A 1 0.712 -28.505 -14.157 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.202 -28.194 -13.590 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.842 -28.910 -15.149 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.020 -26.474 -16.068 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.810 -26.112 -14.546 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.190 -26.324 -16.166 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.761 -25.289 -16.396 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.256 -25.772 -14.756 1.00 0.00 H new ATOM 18 N TRP A 2 1.639 -25.411 -13.438 1.00 0.00 N ATOM 19 CA TRP A 2 1.552 -24.364 -12.420 1.00 0.00 C ATOM 20 C TRP A 2 1.783 -24.921 -11.015 1.00 0.00 C ATOM 21 O TRP A 2 0.881 -24.919 -10.176 1.00 0.00 O ATOM 22 CB TRP A 2 0.188 -23.673 -12.491 1.00 0.00 C ATOM 23 CG TRP A 2 0.257 -22.195 -12.260 1.00 0.00 C ATOM 24 CD1 TRP A 2 -0.390 -21.486 -11.289 1.00 0.00 C ATOM 25 CD2 TRP A 2 1.015 -21.243 -13.014 1.00 0.00 C ATOM 26 NE1 TRP A 2 -0.081 -20.151 -11.394 1.00 0.00 N ATOM 27 CE2 TRP A 2 0.781 -19.977 -12.447 1.00 0.00 C ATOM 28 CE3 TRP A 2 1.870 -21.338 -14.116 1.00 0.00 C ATOM 29 CZ2 TRP A 2 1.370 -18.817 -12.941 1.00 0.00 C ATOM 30 CZ3 TRP A 2 2.456 -20.186 -14.608 1.00 0.00 C ATOM 31 CH2 TRP A 2 2.203 -18.940 -14.020 1.00 0.00 C ATOM 0 H TRP A 2 2.119 -25.125 -14.291 1.00 0.00 H new ATOM 0 HA TRP A 2 2.339 -23.638 -12.624 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.255 -23.860 -13.469 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.476 -24.118 -11.750 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.049 -21.912 -10.547 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.435 -19.411 -10.788 1.00 0.00 H new ATOM 0 HE3 TRP A 2 2.070 -22.295 -14.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.177 -17.855 -12.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.119 -20.248 -15.458 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.675 -18.058 -14.427 1.00 0.00 H new ATOM 42 N ARG A 3 3.000 -25.396 -10.766 1.00 0.00 N ATOM 43 CA ARG A 3 3.356 -25.955 -9.464 1.00 0.00 C ATOM 44 C ARG A 3 2.362 -27.034 -9.038 1.00 0.00 C ATOM 45 O ARG A 3 2.182 -27.294 -7.845 1.00 0.00 O ATOM 46 CB ARG A 3 3.408 -24.848 -8.409 1.00 0.00 C ATOM 47 CG ARG A 3 4.032 -23.555 -8.912 1.00 0.00 C ATOM 48 CD ARG A 3 5.540 -23.683 -9.059 1.00 0.00 C ATOM 49 NE ARG A 3 6.235 -22.461 -8.661 1.00 0.00 N ATOM 50 CZ ARG A 3 6.140 -21.307 -9.319 1.00 0.00 C ATOM 51 NH1 ARG A 3 5.380 -21.214 -10.403 1.00 0.00 N ATOM 52 NH2 ARG A 3 6.806 -20.244 -8.890 1.00 0.00 N ATOM 0 H ARG A 3 3.758 -25.405 -11.449 1.00 0.00 H new ATOM 0 HA ARG A 3 4.341 -26.413 -9.552 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.396 -24.642 -8.061 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.974 -25.204 -7.549 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.593 -23.288 -9.873 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.800 -22.745 -8.220 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.894 -24.516 -8.451 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.785 -23.918 -10.095 1.00 0.00 H new ATOM 0 HE ARG A 3 6.827 -22.494 -7.831 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.865 -22.029 -10.736 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.311 -20.328 -10.903 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.390 -20.310 -8.057 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.734 -19.360 -9.393 1.00 0.00 H new ATOM 66 N ILE A 4 1.715 -27.658 -10.022 1.00 0.00 N ATOM 67 CA ILE A 4 0.737 -28.710 -9.756 1.00 0.00 C ATOM 68 C ILE A 4 -0.193 -28.322 -8.612 1.00 0.00 C ATOM 69 O ILE A 4 -0.672 -29.181 -7.873 1.00 0.00 O ATOM 70 CB ILE A 4 1.422 -30.049 -9.415 1.00 0.00 C ATOM 71 CG1 ILE A 4 2.624 -30.287 -10.334 1.00 0.00 C ATOM 72 CG2 ILE A 4 0.429 -31.196 -9.529 1.00 0.00 C ATOM 73 CD1 ILE A 4 2.264 -30.314 -11.803 1.00 0.00 C ATOM 0 H ILE A 4 1.852 -27.452 -11.012 1.00 0.00 H new ATOM 0 HA ILE A 4 0.154 -28.833 -10.669 1.00 0.00 H new ATOM 0 HB ILE A 4 1.780 -30.002 -8.387 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.363 -29.504 -10.163 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.095 -31.233 -10.066 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.927 -32.134 -9.285 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.396 -31.033 -8.836 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.044 -31.244 -10.547 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.163 -30.487 -12.395 1.00 0.00 H new ATOM 0 HD12 ILE A 4 1.549 -31.115 -11.988 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.821 -29.359 -12.087 1.00 0.00 H new ATOM 85 N TRP A 5 -0.432 -27.016 -8.470 1.00 0.00 N ATOM 86 CA TRP A 5 -1.294 -26.485 -7.412 1.00 0.00 C ATOM 87 C TRP A 5 -1.213 -27.334 -6.144 1.00 0.00 C ATOM 88 O TRP A 5 -2.234 -27.749 -5.596 1.00 0.00 O ATOM 89 CB TRP A 5 -2.742 -26.413 -7.899 1.00 0.00 C ATOM 90 CG TRP A 5 -2.930 -25.504 -9.075 1.00 0.00 C ATOM 91 CD1 TRP A 5 -2.316 -25.598 -10.291 1.00 0.00 C ATOM 92 CD2 TRP A 5 -3.789 -24.360 -9.147 1.00 0.00 C ATOM 93 NE1 TRP A 5 -2.742 -24.585 -11.114 1.00 0.00 N ATOM 94 CE2 TRP A 5 -3.646 -23.811 -10.435 1.00 0.00 C ATOM 95 CE3 TRP A 5 -4.666 -23.748 -8.247 1.00 0.00 C ATOM 96 CZ2 TRP A 5 -4.347 -22.679 -10.844 1.00 0.00 C ATOM 97 CZ3 TRP A 5 -5.361 -22.625 -8.654 1.00 0.00 C ATOM 98 CH2 TRP A 5 -5.199 -22.100 -9.943 1.00 0.00 C ATOM 0 H TRP A 5 -0.036 -26.301 -9.081 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.943 -25.482 -7.169 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -3.078 -27.415 -8.166 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -3.376 -26.072 -7.081 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.600 -26.358 -10.565 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.435 -24.433 -12.075 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.798 -24.146 -7.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.223 -22.273 -11.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.041 -22.144 -7.967 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.757 -21.221 -10.231 1.00 0.00 H new ATOM 109 N GLN A 6 0.009 -27.589 -5.684 1.00 0.00 N ATOM 110 CA GLN A 6 0.212 -28.392 -4.480 1.00 0.00 C ATOM 111 C GLN A 6 1.672 -28.384 -4.030 1.00 0.00 C ATOM 112 O GLN A 6 1.960 -28.505 -2.840 1.00 0.00 O ATOM 113 CB GLN A 6 -0.248 -29.831 -4.721 1.00 0.00 C ATOM 114 CG GLN A 6 0.592 -30.578 -5.744 1.00 0.00 C ATOM 115 CD GLN A 6 -0.183 -31.676 -6.446 1.00 0.00 C ATOM 116 OE1 GLN A 6 -1.331 -31.482 -6.846 1.00 0.00 O ATOM 117 NE2 GLN A 6 0.443 -32.838 -6.597 1.00 0.00 N ATOM 0 H GLN A 6 0.868 -27.255 -6.122 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.385 -27.945 -3.685 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.222 -30.374 -3.776 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.286 -29.820 -5.054 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.967 -29.872 -6.485 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.461 -31.012 -5.248 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.395 -32.953 -6.249 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.028 -33.615 -7.061 1.00 0.00 H new ATOM 126 N LEU A 7 2.592 -28.249 -4.981 1.00 0.00 N ATOM 127 CA LEU A 7 4.015 -28.235 -4.663 1.00 0.00 C ATOM 128 C LEU A 7 4.454 -26.854 -4.185 1.00 0.00 C ATOM 129 O LEU A 7 5.090 -26.723 -3.139 1.00 0.00 O ATOM 130 CB LEU A 7 4.836 -28.648 -5.887 1.00 0.00 C ATOM 131 CG LEU A 7 4.742 -30.128 -6.260 1.00 0.00 C ATOM 132 CD1 LEU A 7 5.103 -30.334 -7.722 1.00 0.00 C ATOM 133 CD2 LEU A 7 5.645 -30.962 -5.363 1.00 0.00 C ATOM 0 H LEU A 7 2.378 -28.148 -5.973 1.00 0.00 H new ATOM 0 HA LEU A 7 4.188 -28.950 -3.858 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.512 -28.053 -6.741 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.882 -28.401 -5.704 1.00 0.00 H new ATOM 0 HG LEU A 7 3.713 -30.456 -6.112 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.030 -31.393 -7.969 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.416 -29.767 -8.350 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.122 -29.990 -7.897 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.566 -32.013 -5.643 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.678 -30.633 -5.479 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.340 -30.839 -4.324 1.00 0.00 H new ATOM 145 N PHE A 8 4.108 -25.828 -4.953 1.00 0.00 N ATOM 146 CA PHE A 8 4.467 -24.458 -4.601 1.00 0.00 C ATOM 147 C PHE A 8 3.264 -23.708 -4.038 1.00 0.00 C ATOM 148 O PHE A 8 3.394 -22.931 -3.092 1.00 0.00 O ATOM 149 CB PHE A 8 5.014 -23.721 -5.824 1.00 0.00 C ATOM 150 CG PHE A 8 6.036 -22.674 -5.485 1.00 0.00 C ATOM 151 CD1 PHE A 8 7.381 -22.998 -5.409 1.00 0.00 C ATOM 152 CD2 PHE A 8 5.652 -21.365 -5.242 1.00 0.00 C ATOM 153 CE1 PHE A 8 8.323 -22.037 -5.097 1.00 0.00 C ATOM 154 CE2 PHE A 8 6.589 -20.399 -4.928 1.00 0.00 C ATOM 155 CZ PHE A 8 7.927 -20.735 -4.856 1.00 0.00 C ATOM 0 H PHE A 8 3.581 -25.917 -5.822 1.00 0.00 H new ATOM 0 HA PHE A 8 5.240 -24.498 -3.834 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.460 -24.445 -6.505 1.00 0.00 H new ATOM 0 HB3 PHE A 8 4.186 -23.251 -6.355 1.00 0.00 H new ATOM 0 HD1 PHE A 8 7.697 -24.014 -5.596 1.00 0.00 H new ATOM 0 HD2 PHE A 8 4.607 -21.096 -5.299 1.00 0.00 H new ATOM 0 HE1 PHE A 8 9.368 -22.303 -5.041 1.00 0.00 H new ATOM 0 HE2 PHE A 8 6.276 -19.383 -4.739 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.662 -19.982 -4.612 1.00 0.00 H new ATOM 165 N ASP A 9 2.094 -23.946 -4.628 1.00 0.00 N ATOM 166 CA ASP A 9 0.859 -23.297 -4.194 1.00 0.00 C ATOM 167 C ASP A 9 0.779 -21.867 -4.729 1.00 0.00 C ATOM 168 O ASP A 9 0.879 -20.900 -3.970 1.00 0.00 O ATOM 169 CB ASP A 9 0.751 -23.301 -2.666 1.00 0.00 C ATOM 170 CG ASP A 9 -0.658 -23.590 -2.187 1.00 0.00 C ATOM 171 OD1 ASP A 9 -1.607 -23.379 -2.972 1.00 0.00 O ATOM 172 OD2 ASP A 9 -0.814 -24.029 -1.028 1.00 0.00 O ATOM 0 H ASP A 9 1.976 -24.587 -5.412 1.00 0.00 H new ATOM 0 HA ASP A 9 0.021 -23.864 -4.601 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.431 -24.049 -2.258 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.072 -22.334 -2.279 1.00 0.00 H new ATOM 177 N PRO A 10 0.603 -21.717 -6.052 1.00 0.00 N ATOM 178 CA PRO A 10 0.516 -20.401 -6.696 1.00 0.00 C ATOM 179 C PRO A 10 -0.622 -19.552 -6.139 1.00 0.00 C ATOM 180 O PRO A 10 -0.485 -18.340 -5.992 1.00 0.00 O ATOM 181 CB PRO A 10 0.256 -20.732 -8.171 1.00 0.00 C ATOM 182 CG PRO A 10 0.731 -22.134 -8.341 1.00 0.00 C ATOM 183 CD PRO A 10 0.480 -22.815 -7.028 1.00 0.00 C ATOM 0 HA PRO A 10 1.420 -19.815 -6.530 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.802 -20.642 -8.415 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.794 -20.050 -8.829 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.195 -22.633 -9.148 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.790 -22.159 -8.598 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.508 -23.275 -6.995 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.206 -23.606 -6.839 1.00 0.00 H new ATOM 191 N ARG A 11 -1.747 -20.192 -5.840 1.00 0.00 N ATOM 192 CA ARG A 11 -2.912 -19.485 -5.307 1.00 0.00 C ATOM 193 C ARG A 11 -2.558 -18.683 -4.053 1.00 0.00 C ATOM 194 O ARG A 11 -2.611 -17.452 -4.057 1.00 0.00 O ATOM 195 CB ARG A 11 -4.052 -20.464 -4.996 1.00 0.00 C ATOM 196 CG ARG A 11 -3.587 -21.846 -4.556 1.00 0.00 C ATOM 197 CD ARG A 11 -4.433 -22.384 -3.411 1.00 0.00 C ATOM 198 NE ARG A 11 -4.399 -21.506 -2.243 1.00 0.00 N ATOM 199 CZ ARG A 11 -4.736 -21.895 -1.015 1.00 0.00 C ATOM 200 NH1 ARG A 11 -5.132 -23.142 -0.790 1.00 0.00 N ATOM 201 NH2 ARG A 11 -4.676 -21.033 -0.009 1.00 0.00 N ATOM 0 H ARG A 11 -1.880 -21.197 -5.956 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.245 -18.788 -6.076 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.678 -20.037 -4.212 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.678 -20.569 -5.882 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.637 -22.533 -5.400 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.543 -21.798 -4.246 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.464 -22.501 -3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.075 -23.374 -3.130 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.100 -20.540 -2.376 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.180 -23.809 -1.560 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.389 -23.433 0.153 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.372 -20.074 -0.177 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.934 -21.329 0.932 1.00 0.00 H new ATOM 215 N GLN A 12 -2.206 -19.383 -2.983 1.00 0.00 N ATOM 216 CA GLN A 12 -1.856 -18.733 -1.725 1.00 0.00 C ATOM 217 C GLN A 12 -0.690 -17.770 -1.901 1.00 0.00 C ATOM 218 O GLN A 12 -0.710 -16.651 -1.387 1.00 0.00 O ATOM 219 CB GLN A 12 -1.493 -19.778 -0.674 1.00 0.00 C ATOM 220 CG GLN A 12 -0.371 -20.709 -1.097 1.00 0.00 C ATOM 221 CD GLN A 12 0.996 -20.199 -0.687 1.00 0.00 C ATOM 222 OE1 GLN A 12 1.215 -19.834 0.469 1.00 0.00 O ATOM 223 NE2 GLN A 12 1.927 -20.169 -1.634 1.00 0.00 N ATOM 0 H GLN A 12 -2.155 -20.401 -2.960 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.726 -18.166 -1.395 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.203 -19.269 0.245 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.378 -20.372 -0.445 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.535 -21.693 -0.657 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.398 -20.836 -2.179 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.703 -20.481 -2.579 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.866 -19.834 -1.416 1.00 0.00 H new ATOM 232 N ALA A 13 0.329 -18.222 -2.614 1.00 0.00 N ATOM 233 CA ALA A 13 1.518 -17.410 -2.844 1.00 0.00 C ATOM 234 C ALA A 13 1.187 -16.120 -3.592 1.00 0.00 C ATOM 235 O ALA A 13 1.787 -15.075 -3.331 1.00 0.00 O ATOM 236 CB ALA A 13 2.559 -18.211 -3.612 1.00 0.00 C ATOM 0 H ALA A 13 0.359 -19.146 -3.044 1.00 0.00 H new ATOM 0 HA ALA A 13 1.923 -17.132 -1.871 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.443 -17.595 -3.778 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.836 -19.094 -3.036 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.146 -18.519 -4.572 1.00 0.00 H new ATOM 242 N LEU A 14 0.238 -16.192 -4.520 1.00 0.00 N ATOM 243 CA LEU A 14 -0.150 -15.017 -5.299 1.00 0.00 C ATOM 244 C LEU A 14 -0.937 -14.029 -4.445 1.00 0.00 C ATOM 245 O LEU A 14 -0.726 -12.818 -4.531 1.00 0.00 O ATOM 246 CB LEU A 14 -0.953 -15.422 -6.546 1.00 0.00 C ATOM 247 CG LEU A 14 -2.474 -15.485 -6.377 1.00 0.00 C ATOM 248 CD1 LEU A 14 -3.098 -14.128 -6.664 1.00 0.00 C ATOM 249 CD2 LEU A 14 -3.067 -16.548 -7.290 1.00 0.00 C ATOM 0 H LEU A 14 -0.274 -17.043 -4.751 1.00 0.00 H new ATOM 0 HA LEU A 14 0.763 -14.522 -5.632 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.726 -14.716 -7.345 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.604 -16.400 -6.876 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.696 -15.755 -5.344 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.179 -14.191 -6.539 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.695 -13.389 -5.972 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.868 -13.831 -7.687 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.148 -16.580 -7.157 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.836 -16.307 -8.327 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.642 -17.520 -7.040 1.00 0.00 H new ATOM 261 N VAL A 15 -1.835 -14.547 -3.616 1.00 0.00 N ATOM 262 CA VAL A 15 -2.634 -13.697 -2.746 1.00 0.00 C ATOM 263 C VAL A 15 -1.768 -13.090 -1.646 1.00 0.00 C ATOM 264 O VAL A 15 -2.067 -12.013 -1.129 1.00 0.00 O ATOM 265 CB VAL A 15 -3.800 -14.475 -2.107 1.00 0.00 C ATOM 266 CG1 VAL A 15 -3.277 -15.652 -1.299 1.00 0.00 C ATOM 267 CG2 VAL A 15 -4.651 -13.558 -1.241 1.00 0.00 C ATOM 0 H VAL A 15 -2.027 -15.545 -3.529 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.048 -12.901 -3.365 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.431 -14.864 -2.906 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.115 -16.190 -0.855 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.720 -16.323 -1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.620 -15.288 -0.509 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.468 -14.129 -0.800 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.036 -13.133 -0.448 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.059 -12.754 -1.854 1.00 0.00 H new ATOM 277 N GLY A 16 -0.685 -13.783 -1.302 1.00 0.00 N ATOM 278 CA GLY A 16 0.211 -13.291 -0.277 1.00 0.00 C ATOM 279 C GLY A 16 1.064 -12.148 -0.776 1.00 0.00 C ATOM 280 O GLY A 16 1.079 -11.068 -0.186 1.00 0.00 O ATOM 0 H GLY A 16 -0.415 -14.675 -1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.369 -12.962 0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.854 -14.103 0.063 1.00 0.00 H new ATOM 284 N LEU A 17 1.771 -12.386 -1.875 1.00 0.00 N ATOM 285 CA LEU A 17 2.625 -11.371 -2.464 1.00 0.00 C ATOM 286 C LEU A 17 1.805 -10.175 -2.932 1.00 0.00 C ATOM 287 O LEU A 17 2.132 -9.028 -2.634 1.00 0.00 O ATOM 288 CB LEU A 17 3.402 -11.967 -3.635 1.00 0.00 C ATOM 289 CG LEU A 17 2.551 -12.692 -4.677 1.00 0.00 C ATOM 290 CD1 LEU A 17 2.136 -11.737 -5.785 1.00 0.00 C ATOM 291 CD2 LEU A 17 3.313 -13.880 -5.245 1.00 0.00 C ATOM 0 H LEU A 17 1.767 -13.276 -2.374 1.00 0.00 H new ATOM 0 HA LEU A 17 3.326 -11.025 -1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.952 -11.167 -4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.141 -12.666 -3.242 1.00 0.00 H new ATOM 0 HG LEU A 17 1.647 -13.062 -4.193 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.531 -12.271 -6.518 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.554 -10.919 -5.361 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.025 -11.336 -6.272 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.696 -14.388 -5.986 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.232 -13.531 -5.716 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.558 -14.573 -4.440 1.00 0.00 H new ATOM 303 N ALA A 18 0.740 -10.457 -3.674 1.00 0.00 N ATOM 304 CA ALA A 18 -0.133 -9.412 -4.198 1.00 0.00 C ATOM 305 C ALA A 18 -0.747 -8.574 -3.079 1.00 0.00 C ATOM 306 O ALA A 18 -0.751 -7.345 -3.145 1.00 0.00 O ATOM 307 CB ALA A 18 -1.228 -10.027 -5.056 1.00 0.00 C ATOM 0 H ALA A 18 0.459 -11.404 -3.927 1.00 0.00 H new ATOM 0 HA ALA A 18 0.476 -8.748 -4.811 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.874 -9.238 -5.442 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.778 -10.567 -5.889 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.818 -10.717 -4.453 1.00 0.00 H new ATOM 313 N THR A 19 -1.276 -9.242 -2.058 1.00 0.00 N ATOM 314 CA THR A 19 -1.903 -8.547 -0.935 1.00 0.00 C ATOM 315 C THR A 19 -0.879 -7.750 -0.132 1.00 0.00 C ATOM 316 O THR A 19 -1.081 -6.568 0.142 1.00 0.00 O ATOM 317 CB THR A 19 -2.620 -9.549 -0.025 1.00 0.00 C ATOM 318 OG1 THR A 19 -3.666 -10.199 -0.724 1.00 0.00 O ATOM 319 CG2 THR A 19 -3.223 -8.914 1.210 1.00 0.00 C ATOM 0 H THR A 19 -1.284 -10.259 -1.984 1.00 0.00 H new ATOM 0 HA THR A 19 -2.632 -7.846 -1.341 1.00 0.00 H new ATOM 0 HB THR A 19 -1.851 -10.255 0.288 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.419 -11.133 -0.887 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.715 -9.680 1.810 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.436 -8.443 1.798 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.953 -8.161 0.913 1.00 0.00 H new ATOM 327 N PHE A 20 0.214 -8.402 0.249 1.00 0.00 N ATOM 328 CA PHE A 20 1.264 -7.752 1.030 1.00 0.00 C ATOM 329 C PHE A 20 1.854 -6.559 0.281 1.00 0.00 C ATOM 330 O PHE A 20 2.063 -5.494 0.860 1.00 0.00 O ATOM 331 CB PHE A 20 2.371 -8.754 1.364 1.00 0.00 C ATOM 332 CG PHE A 20 3.435 -8.195 2.264 1.00 0.00 C ATOM 333 CD1 PHE A 20 3.270 -8.197 3.640 1.00 0.00 C ATOM 334 CD2 PHE A 20 4.602 -7.667 1.734 1.00 0.00 C ATOM 335 CE1 PHE A 20 4.248 -7.683 4.470 1.00 0.00 C ATOM 336 CE2 PHE A 20 5.583 -7.152 2.560 1.00 0.00 C ATOM 337 CZ PHE A 20 5.406 -7.160 3.930 1.00 0.00 C ATOM 0 H PHE A 20 0.398 -9.381 0.030 1.00 0.00 H new ATOM 0 HA PHE A 20 0.816 -7.387 1.954 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.927 -9.628 1.840 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.833 -9.095 0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.367 -8.605 4.069 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.746 -7.658 0.664 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.107 -7.690 5.541 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.488 -6.743 2.135 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.172 -6.758 4.577 1.00 0.00 H new ATOM 347 N LEU A 21 2.124 -6.745 -1.004 1.00 0.00 N ATOM 348 CA LEU A 21 2.685 -5.691 -1.827 1.00 0.00 C ATOM 349 C LEU A 21 1.679 -4.555 -2.010 1.00 0.00 C ATOM 350 O LEU A 21 1.975 -3.396 -1.726 1.00 0.00 O ATOM 351 CB LEU A 21 3.102 -6.272 -3.182 1.00 0.00 C ATOM 352 CG LEU A 21 3.292 -5.261 -4.312 1.00 0.00 C ATOM 353 CD1 LEU A 21 1.952 -4.902 -4.935 1.00 0.00 C ATOM 354 CD2 LEU A 21 4.006 -4.016 -3.808 1.00 0.00 C ATOM 0 H LEU A 21 1.961 -7.622 -1.498 1.00 0.00 H new ATOM 0 HA LEU A 21 3.564 -5.279 -1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.035 -6.819 -3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.349 -6.997 -3.492 1.00 0.00 H new ATOM 0 HG LEU A 21 3.915 -5.718 -5.081 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.106 -4.181 -5.738 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.486 -5.801 -5.339 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.303 -4.466 -4.176 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.130 -3.310 -4.629 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.415 -3.553 -3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.985 -4.292 -3.415 1.00 0.00 H new ATOM 366 N PHE A 22 0.490 -4.904 -2.493 1.00 0.00 N ATOM 367 CA PHE A 22 -0.567 -3.926 -2.727 1.00 0.00 C ATOM 368 C PHE A 22 -0.860 -3.097 -1.477 1.00 0.00 C ATOM 369 O PHE A 22 -0.951 -1.871 -1.545 1.00 0.00 O ATOM 370 CB PHE A 22 -1.842 -4.629 -3.192 1.00 0.00 C ATOM 371 CG PHE A 22 -2.953 -3.683 -3.549 1.00 0.00 C ATOM 372 CD1 PHE A 22 -2.841 -2.848 -4.649 1.00 0.00 C ATOM 373 CD2 PHE A 22 -4.108 -3.629 -2.786 1.00 0.00 C ATOM 374 CE1 PHE A 22 -3.862 -1.975 -4.981 1.00 0.00 C ATOM 375 CE2 PHE A 22 -5.131 -2.760 -3.112 1.00 0.00 C ATOM 376 CZ PHE A 22 -5.007 -1.932 -4.212 1.00 0.00 C ATOM 0 H PHE A 22 0.234 -5.862 -2.731 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.219 -3.247 -3.505 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.610 -5.248 -4.059 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.186 -5.299 -2.404 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.947 -2.879 -5.254 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.210 -4.274 -1.926 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.763 -1.328 -5.840 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.026 -2.727 -2.509 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.806 -1.252 -4.469 1.00 0.00 H new ATOM 386 N VAL A 23 -1.023 -3.770 -0.342 1.00 0.00 N ATOM 387 CA VAL A 23 -1.325 -3.093 0.910 1.00 0.00 C ATOM 388 C VAL A 23 -0.184 -2.178 1.345 1.00 0.00 C ATOM 389 O VAL A 23 -0.402 -1.015 1.678 1.00 0.00 O ATOM 390 CB VAL A 23 -1.625 -4.107 2.032 1.00 0.00 C ATOM 391 CG1 VAL A 23 -2.777 -5.017 1.637 1.00 0.00 C ATOM 392 CG2 VAL A 23 -0.392 -4.928 2.375 1.00 0.00 C ATOM 0 H VAL A 23 -0.950 -4.785 -0.266 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.211 -2.483 0.733 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.914 -3.546 2.921 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.973 -5.725 2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.669 -4.417 1.456 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.516 -5.562 0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.634 -5.634 3.169 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.062 -5.475 1.492 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.405 -4.265 2.710 1.00 0.00 H new ATOM 402 N LEU A 24 1.031 -2.710 1.341 1.00 0.00 N ATOM 403 CA LEU A 24 2.202 -1.944 1.734 1.00 0.00 C ATOM 404 C LEU A 24 2.367 -0.700 0.865 1.00 0.00 C ATOM 405 O LEU A 24 2.407 0.424 1.367 1.00 0.00 O ATOM 406 CB LEU A 24 3.448 -2.819 1.624 1.00 0.00 C ATOM 407 CG LEU A 24 4.607 -2.394 2.517 1.00 0.00 C ATOM 408 CD1 LEU A 24 5.067 -0.993 2.149 1.00 0.00 C ATOM 409 CD2 LEU A 24 4.194 -2.461 3.978 1.00 0.00 C ATOM 0 H LEU A 24 1.230 -3.673 1.069 1.00 0.00 H new ATOM 0 HA LEU A 24 2.068 -1.621 2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.177 -3.846 1.869 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.786 -2.817 0.588 1.00 0.00 H new ATOM 0 HG LEU A 24 5.441 -3.079 2.365 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.896 -0.701 2.794 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.394 -0.979 1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.242 -0.293 2.279 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.030 -2.155 4.607 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.349 -1.794 4.148 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.906 -3.482 4.228 1.00 0.00 H new ATOM 421 N ALA A 25 2.473 -0.916 -0.440 1.00 0.00 N ATOM 422 CA ALA A 25 2.649 0.175 -1.391 1.00 0.00 C ATOM 423 C ALA A 25 1.511 1.189 -1.308 1.00 0.00 C ATOM 424 O ALA A 25 1.753 2.392 -1.207 1.00 0.00 O ATOM 425 CB ALA A 25 2.762 -0.374 -2.804 1.00 0.00 C ATOM 0 H ALA A 25 2.440 -1.842 -0.866 1.00 0.00 H new ATOM 0 HA ALA A 25 3.572 0.694 -1.131 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.893 0.450 -3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.620 -1.044 -2.867 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.854 -0.923 -3.055 1.00 0.00 H new ATOM 431 N LEU A 26 0.272 0.707 -1.358 1.00 0.00 N ATOM 432 CA LEU A 26 -0.886 1.594 -1.295 1.00 0.00 C ATOM 433 C LEU A 26 -0.918 2.354 0.028 1.00 0.00 C ATOM 434 O LEU A 26 -1.285 3.529 0.069 1.00 0.00 O ATOM 435 CB LEU A 26 -2.186 0.802 -1.501 1.00 0.00 C ATOM 436 CG LEU A 26 -2.804 0.188 -0.242 1.00 0.00 C ATOM 437 CD1 LEU A 26 -3.615 1.226 0.519 1.00 0.00 C ATOM 438 CD2 LEU A 26 -3.678 -1.004 -0.605 1.00 0.00 C ATOM 0 H LEU A 26 0.045 -0.284 -1.441 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.799 2.324 -2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.922 1.463 -1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.991 0.001 -2.214 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.995 -0.157 0.402 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.046 0.769 1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.966 2.052 0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.415 1.602 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.109 -1.428 0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.478 -0.679 -1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.073 -1.759 -1.107 1.00 0.00 H new ATOM 450 N LEU A 27 -0.525 1.682 1.106 1.00 0.00 N ATOM 451 CA LEU A 27 -0.505 2.300 2.427 1.00 0.00 C ATOM 452 C LEU A 27 0.425 3.509 2.440 1.00 0.00 C ATOM 453 O LEU A 27 0.009 4.620 2.769 1.00 0.00 O ATOM 454 CB LEU A 27 -0.055 1.283 3.480 1.00 0.00 C ATOM 455 CG LEU A 27 -1.183 0.576 4.240 1.00 0.00 C ATOM 456 CD1 LEU A 27 -2.350 0.251 3.315 1.00 0.00 C ATOM 457 CD2 LEU A 27 -0.661 -0.683 4.913 1.00 0.00 C ATOM 0 H LEU A 27 -0.216 0.710 1.090 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.515 2.635 2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.559 0.527 2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.583 1.792 4.203 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.549 1.254 5.011 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.135 -0.250 3.882 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.743 1.173 2.888 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.008 -0.403 2.513 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.474 -1.173 5.448 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.263 -1.361 4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.129 -0.419 5.616 1.00 0.00 H new ATOM 468 N ILE A 28 1.682 3.287 2.074 1.00 0.00 N ATOM 469 CA ILE A 28 2.664 4.365 2.040 1.00 0.00 C ATOM 470 C ILE A 28 2.273 5.422 1.012 1.00 0.00 C ATOM 471 O ILE A 28 2.608 6.597 1.154 1.00 0.00 O ATOM 472 CB ILE A 28 4.073 3.834 1.708 1.00 0.00 C ATOM 473 CG1 ILE A 28 4.430 2.661 2.623 1.00 0.00 C ATOM 474 CG2 ILE A 28 5.105 4.946 1.837 1.00 0.00 C ATOM 475 CD1 ILE A 28 4.325 2.990 4.097 1.00 0.00 C ATOM 0 H ILE A 28 2.045 2.375 1.798 1.00 0.00 H new ATOM 0 HA ILE A 28 2.682 4.813 3.033 1.00 0.00 H new ATOM 0 HB ILE A 28 4.076 3.480 0.677 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.771 1.822 2.398 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.447 2.336 2.403 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.094 4.554 1.599 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.859 5.753 1.147 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.102 5.328 2.858 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.592 2.112 4.686 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.004 3.808 4.336 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.303 3.287 4.332 1.00 0.00 H new ATOM 487 N HIS A 29 1.563 4.994 -0.026 1.00 0.00 N ATOM 488 CA HIS A 29 1.124 5.902 -1.080 1.00 0.00 C ATOM 489 C HIS A 29 0.177 6.966 -0.534 1.00 0.00 C ATOM 490 O HIS A 29 0.490 8.153 -0.544 1.00 0.00 O ATOM 491 CB HIS A 29 0.438 5.122 -2.203 1.00 0.00 C ATOM 492 CG HIS A 29 0.619 5.737 -3.555 1.00 0.00 C ATOM 493 ND1 HIS A 29 -0.427 6.241 -4.300 1.00 0.00 N ATOM 494 CD2 HIS A 29 1.734 5.929 -4.299 1.00 0.00 C ATOM 495 CE1 HIS A 29 0.036 6.715 -5.443 1.00 0.00 C ATOM 496 NE2 HIS A 29 1.345 6.539 -5.466 1.00 0.00 N ATOM 0 H HIS A 29 1.279 4.024 -0.160 1.00 0.00 H new ATOM 0 HA HIS A 29 2.007 6.402 -1.478 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.830 4.105 -2.220 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.628 5.049 -1.986 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.742 5.654 -4.025 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.555 7.169 -6.225 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.966 6.812 -6.227 1.00 0.00 H new ATOM 505 N PHE A 30 -0.990 6.533 -0.069 1.00 0.00 N ATOM 506 CA PHE A 30 -1.989 7.453 0.462 1.00 0.00 C ATOM 507 C PHE A 30 -1.471 8.195 1.692 1.00 0.00 C ATOM 508 O PHE A 30 -1.850 9.341 1.934 1.00 0.00 O ATOM 509 CB PHE A 30 -3.285 6.696 0.793 1.00 0.00 C ATOM 510 CG PHE A 30 -3.366 6.194 2.210 1.00 0.00 C ATOM 511 CD1 PHE A 30 -2.684 5.053 2.596 1.00 0.00 C ATOM 512 CD2 PHE A 30 -4.127 6.866 3.154 1.00 0.00 C ATOM 513 CE1 PHE A 30 -2.757 4.590 3.896 1.00 0.00 C ATOM 514 CE2 PHE A 30 -4.206 6.408 4.455 1.00 0.00 C ATOM 515 CZ PHE A 30 -3.520 5.269 4.827 1.00 0.00 C ATOM 0 H PHE A 30 -1.267 5.552 -0.049 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.201 8.198 -0.305 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.134 7.353 0.604 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.380 5.849 0.114 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.087 4.518 1.872 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.665 7.758 2.869 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.219 3.699 4.184 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.804 6.940 5.180 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.580 4.909 5.844 1.00 0.00 H new ATOM 525 N ILE A 31 -0.609 7.546 2.469 1.00 0.00 N ATOM 526 CA ILE A 31 -0.062 8.174 3.664 1.00 0.00 C ATOM 527 C ILE A 31 0.896 9.308 3.295 1.00 0.00 C ATOM 528 O ILE A 31 0.757 10.427 3.785 1.00 0.00 O ATOM 529 CB ILE A 31 0.639 7.144 4.588 1.00 0.00 C ATOM 530 CG1 ILE A 31 0.353 7.473 6.054 1.00 0.00 C ATOM 531 CG2 ILE A 31 2.142 7.092 4.340 1.00 0.00 C ATOM 532 CD1 ILE A 31 -1.012 7.018 6.520 1.00 0.00 C ATOM 0 H ILE A 31 -0.278 6.597 2.295 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.900 8.596 4.219 1.00 0.00 H new ATOM 0 HB ILE A 31 0.234 6.159 4.355 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.115 7.006 6.678 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.437 8.550 6.199 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.596 6.359 5.007 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.330 6.807 3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.576 8.073 4.531 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.146 7.284 7.568 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.782 7.504 5.921 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.093 5.937 6.407 1.00 0.00 H new ATOM 544 N LEU A 32 1.863 9.016 2.426 1.00 0.00 N ATOM 545 CA LEU A 32 2.827 10.024 2.000 1.00 0.00 C ATOM 546 C LEU A 32 2.117 11.133 1.237 1.00 0.00 C ATOM 547 O LEU A 32 2.400 12.315 1.432 1.00 0.00 O ATOM 548 CB LEU A 32 3.932 9.393 1.142 1.00 0.00 C ATOM 549 CG LEU A 32 3.564 9.116 -0.318 1.00 0.00 C ATOM 550 CD1 LEU A 32 3.752 10.367 -1.165 1.00 0.00 C ATOM 551 CD2 LEU A 32 4.398 7.968 -0.867 1.00 0.00 C ATOM 0 H LEU A 32 1.998 8.096 2.007 1.00 0.00 H new ATOM 0 HA LEU A 32 3.296 10.454 2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.800 10.051 1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.234 8.454 1.605 1.00 0.00 H new ATOM 0 HG LEU A 32 2.513 8.830 -0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.485 10.150 -2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.112 11.163 -0.785 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.794 10.685 -1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.124 7.784 -1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.455 8.227 -0.811 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.213 7.070 -0.278 1.00 0.00 H new ATOM 563 N LEU A 33 1.176 10.742 0.385 1.00 0.00 N ATOM 564 CA LEU A 33 0.401 11.701 -0.389 1.00 0.00 C ATOM 565 C LEU A 33 -0.358 12.620 0.552 1.00 0.00 C ATOM 566 O LEU A 33 -0.170 13.837 0.542 1.00 0.00 O ATOM 567 CB LEU A 33 -0.569 10.968 -1.314 1.00 0.00 C ATOM 568 CG LEU A 33 0.103 10.114 -2.384 1.00 0.00 C ATOM 569 CD1 LEU A 33 -0.791 8.948 -2.785 1.00 0.00 C ATOM 570 CD2 LEU A 33 0.458 10.961 -3.597 1.00 0.00 C ATOM 0 H LEU A 33 0.932 9.766 0.214 1.00 0.00 H new ATOM 0 HA LEU A 33 1.076 12.299 -1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.215 10.330 -0.711 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.211 11.702 -1.802 1.00 0.00 H new ATOM 0 HG LEU A 33 1.024 9.707 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.291 8.353 -3.549 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.990 8.326 -1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.732 9.330 -3.181 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.937 10.335 -4.350 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.449 11.400 -4.013 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.141 11.756 -3.298 1.00 0.00 H new ATOM 582 N SER A 34 -1.202 12.021 1.383 1.00 0.00 N ATOM 583 CA SER A 34 -1.976 12.772 2.355 1.00 0.00 C ATOM 584 C SER A 34 -1.046 13.518 3.305 1.00 0.00 C ATOM 585 O SER A 34 -1.401 14.569 3.837 1.00 0.00 O ATOM 586 CB SER A 34 -2.892 11.837 3.146 1.00 0.00 C ATOM 587 OG SER A 34 -4.011 12.534 3.664 1.00 0.00 O ATOM 0 H SER A 34 -1.366 11.014 1.401 1.00 0.00 H new ATOM 0 HA SER A 34 -2.592 13.496 1.822 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.232 11.026 2.502 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.333 11.382 3.964 1.00 0.00 H new ATOM 0 HG SER A 34 -3.703 13.277 4.224 1.00 0.00 H new ATOM 593 N THR A 35 0.154 12.971 3.509 1.00 0.00 N ATOM 594 CA THR A 35 1.131 13.599 4.393 1.00 0.00 C ATOM 595 C THR A 35 1.595 14.934 3.816 1.00 0.00 C ATOM 596 O THR A 35 1.549 15.967 4.489 1.00 0.00 O ATOM 597 CB THR A 35 2.328 12.668 4.619 1.00 0.00 C ATOM 598 OG1 THR A 35 1.983 11.616 5.502 1.00 0.00 O ATOM 599 CG2 THR A 35 3.544 13.363 5.199 1.00 0.00 C ATOM 0 H THR A 35 0.468 12.102 3.077 1.00 0.00 H new ATOM 0 HA THR A 35 0.653 13.786 5.355 1.00 0.00 H new ATOM 0 HB THR A 35 2.585 12.295 3.627 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.250 11.092 5.116 1.00 0.00 H new ATOM 0 HG21 THR A 35 4.349 12.639 5.330 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.871 14.151 4.520 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.288 13.799 6.164 1.00 0.00 H new ATOM 607 N GLU A 36 2.040 14.906 2.563 1.00 0.00 N ATOM 608 CA GLU A 36 2.510 16.111 1.893 1.00 0.00 C ATOM 609 C GLU A 36 1.384 17.130 1.769 1.00 0.00 C ATOM 610 O GLU A 36 1.572 18.314 2.044 1.00 0.00 O ATOM 611 CB GLU A 36 3.061 15.770 0.507 1.00 0.00 C ATOM 612 CG GLU A 36 4.267 16.605 0.109 1.00 0.00 C ATOM 613 CD GLU A 36 4.930 16.103 -1.158 1.00 0.00 C ATOM 614 OE1 GLU A 36 4.231 15.984 -2.187 1.00 0.00 O ATOM 615 OE2 GLU A 36 6.147 15.829 -1.123 1.00 0.00 O ATOM 0 H GLU A 36 2.084 14.062 1.993 1.00 0.00 H new ATOM 0 HA GLU A 36 3.309 16.545 2.494 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.336 14.716 0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.273 15.910 -0.233 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.957 17.640 -0.033 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.993 16.599 0.922 1.00 0.00 H new ATOM 622 N ARG A 37 0.210 16.660 1.362 1.00 0.00 N ATOM 623 CA ARG A 37 -0.949 17.530 1.212 1.00 0.00 C ATOM 624 C ARG A 37 -1.372 18.094 2.564 1.00 0.00 C ATOM 625 O ARG A 37 -1.797 19.246 2.665 1.00 0.00 O ATOM 626 CB ARG A 37 -2.110 16.762 0.575 1.00 0.00 C ATOM 627 CG ARG A 37 -2.211 16.951 -0.930 1.00 0.00 C ATOM 628 CD ARG A 37 -2.338 18.421 -1.299 1.00 0.00 C ATOM 629 NE ARG A 37 -2.852 18.602 -2.655 1.00 0.00 N ATOM 630 CZ ARG A 37 -2.148 18.343 -3.755 1.00 0.00 C ATOM 631 NH1 ARG A 37 -0.903 17.891 -3.665 1.00 0.00 N ATOM 632 NH2 ARG A 37 -2.690 18.535 -4.950 1.00 0.00 N ATOM 0 H ARG A 37 0.037 15.682 1.130 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.676 18.359 0.560 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.995 15.700 0.793 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.044 17.083 1.037 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.329 16.529 -1.411 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.074 16.403 -1.310 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.002 18.917 -0.590 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.364 18.902 -1.213 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.806 18.947 -2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.480 17.740 -2.749 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.369 17.695 -4.512 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.646 18.881 -5.027 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.150 18.337 -5.793 1.00 0.00 H new ATOM 646 N PHE A 38 -1.242 17.273 3.602 1.00 0.00 N ATOM 647 CA PHE A 38 -1.602 17.690 4.951 1.00 0.00 C ATOM 648 C PHE A 38 -0.750 18.875 5.385 1.00 0.00 C ATOM 649 O PHE A 38 -1.258 19.978 5.564 1.00 0.00 O ATOM 650 CB PHE A 38 -1.428 16.531 5.935 1.00 0.00 C ATOM 651 CG PHE A 38 -2.706 15.797 6.231 1.00 0.00 C ATOM 652 CD1 PHE A 38 -3.587 15.472 5.211 1.00 0.00 C ATOM 653 CD2 PHE A 38 -3.026 15.434 7.529 1.00 0.00 C ATOM 654 CE1 PHE A 38 -4.763 14.799 5.481 1.00 0.00 C ATOM 655 CE2 PHE A 38 -4.200 14.760 7.804 1.00 0.00 C ATOM 656 CZ PHE A 38 -5.070 14.442 6.780 1.00 0.00 C ATOM 0 H PHE A 38 -0.891 16.318 3.534 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.649 17.992 4.948 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.700 15.828 5.530 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -1.015 16.916 6.868 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.351 15.748 4.194 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.350 15.681 8.335 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.441 14.552 4.678 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.437 14.482 8.820 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.988 13.915 6.994 1.00 0.00 H new ATOM 666 N ASN A 39 0.549 18.645 5.543 1.00 0.00 N ATOM 667 CA ASN A 39 1.466 19.705 5.951 1.00 0.00 C ATOM 668 C ASN A 39 1.461 20.859 4.943 1.00 0.00 C ATOM 669 O ASN A 39 1.870 21.978 5.261 1.00 0.00 O ATOM 670 CB ASN A 39 2.884 19.149 6.092 1.00 0.00 C ATOM 671 CG ASN A 39 3.076 18.377 7.383 1.00 0.00 C ATOM 672 OD1 ASN A 39 3.630 18.895 8.353 1.00 0.00 O ATOM 673 ND2 ASN A 39 2.619 17.131 7.401 1.00 0.00 N ATOM 0 H ASN A 39 0.990 17.737 5.396 1.00 0.00 H new ATOM 0 HA ASN A 39 1.129 20.088 6.914 1.00 0.00 H new ATOM 0 HB2 ASN A 39 3.102 18.497 5.246 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.599 19.971 6.053 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.721 16.563 8.242 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.166 16.742 6.574 1.00 0.00 H new ATOM 680 N TRP A 40 0.979 20.577 3.735 1.00 0.00 N ATOM 681 CA TRP A 40 0.904 21.580 2.676 1.00 0.00 C ATOM 682 C TRP A 40 -0.125 22.631 3.037 1.00 0.00 C ATOM 683 O TRP A 40 0.220 23.737 3.449 1.00 0.00 O ATOM 684 CB TRP A 40 0.553 20.928 1.334 1.00 0.00 C ATOM 685 CG TRP A 40 0.373 21.914 0.219 1.00 0.00 C ATOM 686 CD1 TRP A 40 -0.810 22.347 -0.308 1.00 0.00 C ATOM 687 CD2 TRP A 40 1.408 22.590 -0.505 1.00 0.00 C ATOM 688 NE1 TRP A 40 -0.572 23.251 -1.317 1.00 0.00 N ATOM 689 CE2 TRP A 40 0.781 23.417 -1.455 1.00 0.00 C ATOM 690 CE3 TRP A 40 2.804 22.578 -0.440 1.00 0.00 C ATOM 691 CZ2 TRP A 40 1.501 24.222 -2.334 1.00 0.00 C ATOM 692 CZ3 TRP A 40 3.519 23.376 -1.312 1.00 0.00 C ATOM 693 CH2 TRP A 40 2.867 24.189 -2.248 1.00 0.00 C ATOM 0 H TRP A 40 0.633 19.657 3.464 1.00 0.00 H new ATOM 0 HA TRP A 40 1.879 22.056 2.576 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.341 20.225 1.063 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -0.364 20.350 1.449 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.788 22.027 0.019 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.287 23.721 -1.872 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.315 21.956 0.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.000 24.849 -3.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.598 23.373 -1.271 1.00 0.00 H new ATOM 0 HH2 TRP A 40 3.454 24.802 -2.916 1.00 0.00 H new ATOM 704 N LEU A 41 -1.397 22.267 2.914 1.00 0.00 N ATOM 705 CA LEU A 41 -2.467 23.181 3.270 1.00 0.00 C ATOM 706 C LEU A 41 -2.383 23.493 4.762 1.00 0.00 C ATOM 707 O LEU A 41 -2.987 24.452 5.244 1.00 0.00 O ATOM 708 CB LEU A 41 -3.838 22.594 2.891 1.00 0.00 C ATOM 709 CG LEU A 41 -4.568 21.796 3.981 1.00 0.00 C ATOM 710 CD1 LEU A 41 -3.629 20.815 4.662 1.00 0.00 C ATOM 711 CD2 LEU A 41 -5.201 22.734 5.001 1.00 0.00 C ATOM 0 H LEU A 41 -1.706 21.356 2.574 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.353 24.110 2.711 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.485 23.413 2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.704 21.945 2.026 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.362 21.222 3.503 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.173 20.264 5.429 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.235 20.117 3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.805 21.360 5.122 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.713 22.149 5.765 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.425 23.340 5.468 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.918 23.385 4.501 1.00 0.00 H new ATOM 723 N GLU A 42 -1.612 22.676 5.487 1.00 0.00 N ATOM 724 CA GLU A 42 -1.433 22.867 6.914 1.00 0.00 C ATOM 725 C GLU A 42 -0.751 24.202 7.187 1.00 0.00 C ATOM 726 O GLU A 42 -1.326 25.091 7.816 1.00 0.00 O ATOM 727 CB GLU A 42 -0.601 21.737 7.519 1.00 0.00 C ATOM 728 CG GLU A 42 -0.272 21.937 8.990 1.00 0.00 C ATOM 729 CD GLU A 42 -0.384 20.657 9.794 1.00 0.00 C ATOM 730 OE1 GLU A 42 0.234 19.649 9.393 1.00 0.00 O ATOM 731 OE2 GLU A 42 -1.093 20.662 10.823 1.00 0.00 O ATOM 0 H GLU A 42 -1.106 21.879 5.101 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.419 22.861 7.378 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.141 20.798 7.402 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.329 21.642 6.958 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.740 22.331 9.081 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.944 22.685 9.410 1.00 0.00 H new ATOM 738 N GLY A 43 0.484 24.331 6.706 1.00 0.00 N ATOM 739 CA GLY A 43 1.232 25.559 6.905 1.00 0.00 C ATOM 740 C GLY A 43 2.043 25.543 8.184 1.00 0.00 C ATOM 741 O GLY A 43 2.035 26.511 8.945 1.00 0.00 O ATOM 0 H GLY A 43 0.978 23.608 6.183 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.899 25.716 6.057 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.541 26.402 6.927 1.00 0.00 H new ATOM 745 N ALA A 44 2.745 24.441 8.424 1.00 0.00 N ATOM 746 CA ALA A 44 3.565 24.301 9.621 1.00 0.00 C ATOM 747 C ALA A 44 4.737 25.278 9.601 1.00 0.00 C ATOM 748 O ALA A 44 5.006 25.960 10.589 1.00 0.00 O ATOM 749 CB ALA A 44 4.069 22.873 9.752 1.00 0.00 C ATOM 0 H ALA A 44 2.762 23.631 7.804 1.00 0.00 H new ATOM 0 HA ALA A 44 2.944 24.536 10.486 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.680 22.784 10.650 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.220 22.193 9.821 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.669 22.617 8.879 1.00 0.00 H new ATOM 755 N SER A 45 5.432 25.337 8.469 1.00 0.00 N ATOM 756 CA SER A 45 6.576 26.230 8.320 1.00 0.00 C ATOM 757 C SER A 45 6.124 27.684 8.220 1.00 0.00 C ATOM 758 O SER A 45 6.828 28.593 8.656 1.00 0.00 O ATOM 759 CB SER A 45 7.388 25.849 7.081 1.00 0.00 C ATOM 760 OG SER A 45 8.777 26.001 7.315 1.00 0.00 O ATOM 0 H SER A 45 5.223 24.777 7.642 1.00 0.00 H new ATOM 0 HA SER A 45 7.204 26.125 9.204 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.173 24.817 6.805 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.087 26.473 6.239 1.00 0.00 H new ATOM 0 HG SER A 45 9.274 25.750 6.509 1.00 0.00 H new ATOM 765 N THR A 46 4.946 27.893 7.643 1.00 0.00 N ATOM 766 CA THR A 46 4.401 29.237 7.486 1.00 0.00 C ATOM 767 C THR A 46 3.602 29.649 8.718 1.00 0.00 C ATOM 768 O THR A 46 4.055 30.464 9.520 1.00 0.00 O ATOM 769 CB THR A 46 3.514 29.308 6.242 1.00 0.00 C ATOM 770 OG1 THR A 46 2.428 28.406 6.348 1.00 0.00 O ATOM 771 CG2 THR A 46 4.254 28.987 4.960 1.00 0.00 C ATOM 0 H THR A 46 4.351 27.150 7.277 1.00 0.00 H new ATOM 0 HA THR A 46 5.236 29.928 7.369 1.00 0.00 H new ATOM 0 HB THR A 46 3.167 30.340 6.194 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.872 28.468 5.543 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.567 29.055 4.116 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.069 29.697 4.823 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.659 27.977 5.017 1.00 0.00 H new ATOM 779 N LYS A 47 2.409 29.077 8.862 1.00 0.00 N ATOM 780 CA LYS A 47 1.542 29.380 9.997 1.00 0.00 C ATOM 781 C LYS A 47 0.939 30.778 9.861 1.00 0.00 C ATOM 782 O LYS A 47 1.575 31.687 9.329 1.00 0.00 O ATOM 783 CB LYS A 47 2.318 29.268 11.313 1.00 0.00 C ATOM 784 CG LYS A 47 1.612 28.429 12.366 1.00 0.00 C ATOM 785 CD LYS A 47 2.605 27.660 13.223 1.00 0.00 C ATOM 786 CE LYS A 47 1.904 26.650 14.116 1.00 0.00 C ATOM 787 NZ LYS A 47 2.793 25.507 14.466 1.00 0.00 N ATOM 0 H LYS A 47 2.020 28.400 8.205 1.00 0.00 H new ATOM 0 HA LYS A 47 0.731 28.652 10.005 1.00 0.00 H new ATOM 0 HB2 LYS A 47 3.298 28.834 11.112 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.488 30.268 11.711 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.005 29.075 13.001 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.932 27.730 11.880 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.320 27.145 12.581 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.174 28.358 13.838 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.570 27.143 15.029 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.013 26.276 13.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.278 24.841 15.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.092 25.021 13.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.631 25.861 14.970 1.00 0.00 H new ATOM 801 N PRO A 48 -0.302 30.967 10.344 1.00 0.00 N ATOM 802 CA PRO A 48 -0.987 32.261 10.273 1.00 0.00 C ATOM 803 C PRO A 48 -0.377 33.292 11.218 1.00 0.00 C ATOM 804 O PRO A 48 -0.169 33.019 12.399 1.00 0.00 O ATOM 805 CB PRO A 48 -2.419 31.930 10.698 1.00 0.00 C ATOM 806 CG PRO A 48 -2.287 30.722 11.558 1.00 0.00 C ATOM 807 CD PRO A 48 -1.133 29.938 10.997 1.00 0.00 C ATOM 0 HA PRO A 48 -0.915 32.705 9.280 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -2.872 32.758 11.244 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -3.053 31.734 9.834 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.102 31.000 12.596 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.203 30.132 11.545 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.584 29.416 11.781 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -1.469 29.183 10.286 1.00 0.00 H new ATOM 815 N VAL A 49 -0.095 34.478 10.686 1.00 0.00 N ATOM 816 CA VAL A 49 0.489 35.555 11.475 1.00 0.00 C ATOM 817 C VAL A 49 1.872 35.167 12.002 1.00 0.00 C ATOM 818 O VAL A 49 2.891 35.598 11.464 1.00 0.00 O ATOM 819 CB VAL A 49 -0.427 35.935 12.655 1.00 0.00 C ATOM 820 CG1 VAL A 49 0.224 36.996 13.533 1.00 0.00 C ATOM 821 CG2 VAL A 49 -1.777 36.415 12.145 1.00 0.00 C ATOM 0 H VAL A 49 -0.263 34.717 9.709 1.00 0.00 H new ATOM 0 HA VAL A 49 0.594 36.418 10.817 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.583 35.045 13.265 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.444 37.246 14.358 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.164 36.613 13.930 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.418 37.890 12.940 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.412 36.679 12.990 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.636 37.289 11.510 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.252 35.621 11.569 1.00 0.00 H new ATOM 831 N GLN A 50 1.897 34.352 13.055 1.00 0.00 N ATOM 832 CA GLN A 50 3.153 33.904 13.654 1.00 0.00 C ATOM 833 C GLN A 50 3.781 35.013 14.493 1.00 0.00 C ATOM 834 O GLN A 50 3.550 36.197 14.247 1.00 0.00 O ATOM 835 CB GLN A 50 4.138 33.444 12.574 1.00 0.00 C ATOM 836 CG GLN A 50 5.077 32.343 13.037 1.00 0.00 C ATOM 837 CD GLN A 50 6.407 32.366 12.308 1.00 0.00 C ATOM 838 OE1 GLN A 50 6.553 33.028 11.280 1.00 0.00 O ATOM 839 NE2 GLN A 50 7.384 31.640 12.836 1.00 0.00 N ATOM 0 H GLN A 50 1.061 33.988 13.512 1.00 0.00 H new ATOM 0 HA GLN A 50 2.928 33.059 14.305 1.00 0.00 H new ATOM 0 HB2 GLN A 50 3.577 33.091 11.709 1.00 0.00 H new ATOM 0 HB3 GLN A 50 4.728 34.299 12.244 1.00 0.00 H new ATOM 0 HG2 GLN A 50 5.252 32.446 14.108 1.00 0.00 H new ATOM 0 HG3 GLN A 50 4.600 31.375 12.884 1.00 0.00 H new ATOM 0 HE21 GLN A 50 7.219 31.106 13.690 1.00 0.00 H new ATOM 0 HE22 GLN A 50 8.300 31.615 12.388 1.00 0.00 H new ATOM 848 N THR A 51 4.576 34.621 15.483 1.00 0.00 N ATOM 849 CA THR A 51 5.238 35.583 16.358 1.00 0.00 C ATOM 850 C THR A 51 6.483 36.158 15.692 1.00 0.00 C ATOM 851 O THR A 51 6.544 37.350 15.394 1.00 0.00 O ATOM 852 CB THR A 51 5.614 34.921 17.685 1.00 0.00 C ATOM 853 OG1 THR A 51 4.572 34.075 18.136 1.00 0.00 O ATOM 854 CG2 THR A 51 5.909 35.916 18.787 1.00 0.00 C ATOM 0 H THR A 51 4.778 33.645 15.700 1.00 0.00 H new ATOM 0 HA THR A 51 4.542 36.400 16.551 1.00 0.00 H new ATOM 0 HB THR A 51 6.521 34.353 17.478 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.832 33.660 18.985 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.169 35.381 19.700 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.743 36.552 18.489 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.028 36.533 18.966 1.00 0.00 H new ATOM 862 N SER A 52 7.474 35.302 15.460 1.00 0.00 N ATOM 863 CA SER A 52 8.718 35.726 14.828 1.00 0.00 C ATOM 864 C SER A 52 8.634 35.583 13.313 1.00 0.00 C ATOM 865 O SER A 52 9.068 36.517 12.606 1.00 0.00 O ATOM 866 CB SER A 52 9.892 34.906 15.366 1.00 0.00 C ATOM 867 OG SER A 52 9.480 33.598 15.724 1.00 0.00 O ATOM 868 OXT SER A 52 8.137 34.537 12.844 1.00 0.00 O ATOM 0 H SER A 52 7.439 34.311 15.700 1.00 0.00 H new ATOM 0 HA SER A 52 8.879 36.777 15.067 1.00 0.00 H new ATOM 0 HB2 SER A 52 10.676 34.850 14.611 1.00 0.00 H new ATOM 0 HB3 SER A 52 10.321 35.406 16.234 1.00 0.00 H new ATOM 0 HG SER A 52 10.249 33.094 16.063 1.00 0.00 H new TER 874 SER A 52