USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 460 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 Set 1.1: A 58 THR OG1 : rot -100:sc= -0.803! USER MOD Set 1.2: A 61 SER OG : rot -174:sc= 0.949 USER MOD Set 2.1: A 8 SER OG : rot 49:sc= 1.49 USER MOD Set 2.2: A 11 ASN : amide:sc= -9.04! C(o=-7.6!,f=-24!) USER MOD Single : A 1 GLY N :NH3+ 170:sc= -0.0262 (180deg=-0.247) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0177 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.247 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 35 GLN : amide:sc= -0.213 K(o=-0.21,f=-1.4!) USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= -0.037 (180deg=-0.342) USER MOD Single : A 39 SER OG : rot 160:sc= -0.257 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= -0.0788 K(o=-0.079,f=-2!) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -1.02 X(o=-1,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.250 -8.686 5.978 1.00 0.00 N ATOM 2 CA GLY A 1 -8.193 -7.743 5.315 1.00 0.00 C ATOM 3 C GLY A 1 -9.307 -8.536 4.627 1.00 0.00 C ATOM 4 O GLY A 1 -9.924 -8.072 3.688 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.408 -8.167 6.299 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.717 -9.127 6.796 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.965 -9.424 5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.619 -7.060 6.050 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.661 -7.133 4.584 1.00 0.00 H new ATOM 10 N LYS A 2 -9.566 -9.730 5.084 1.00 0.00 N ATOM 11 CA LYS A 2 -10.637 -10.553 4.457 1.00 0.00 C ATOM 12 C LYS A 2 -11.971 -9.809 4.544 1.00 0.00 C ATOM 13 O LYS A 2 -12.755 -9.808 3.616 1.00 0.00 O ATOM 14 CB LYS A 2 -10.749 -11.889 5.193 1.00 0.00 C ATOM 15 CG LYS A 2 -9.804 -12.908 4.552 1.00 0.00 C ATOM 16 CD LYS A 2 -10.580 -14.182 4.216 1.00 0.00 C ATOM 17 CE LYS A 2 -10.108 -14.727 2.866 1.00 0.00 C ATOM 18 NZ LYS A 2 -11.223 -14.648 1.881 1.00 0.00 N ATOM 0 H LYS A 2 -9.081 -10.171 5.865 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.391 -10.733 3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.499 -11.758 6.246 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.775 -12.254 5.152 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.361 -12.490 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.984 -13.138 5.232 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.428 -14.929 4.995 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.649 -13.971 4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.252 -14.154 2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.777 -15.760 2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.903 -15.018 0.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.027 -15.213 2.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.519 -13.657 1.770 1.00 0.00 H new ATOM 32 N GLU A 3 -12.236 -9.177 5.655 1.00 0.00 N ATOM 33 CA GLU A 3 -13.521 -8.436 5.802 1.00 0.00 C ATOM 34 C GLU A 3 -13.236 -6.942 5.953 1.00 0.00 C ATOM 35 O GLU A 3 -14.122 -6.159 6.233 1.00 0.00 O ATOM 36 CB GLU A 3 -14.258 -8.940 7.045 1.00 0.00 C ATOM 37 CG GLU A 3 -15.712 -8.469 7.007 1.00 0.00 C ATOM 38 CD GLU A 3 -16.371 -8.740 8.361 1.00 0.00 C ATOM 39 OE1 GLU A 3 -16.515 -9.901 8.706 1.00 0.00 O ATOM 40 OE2 GLU A 3 -16.719 -7.782 9.032 1.00 0.00 O ATOM 0 H GLU A 3 -11.619 -9.142 6.466 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.138 -8.600 4.918 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.219 -10.029 7.087 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.769 -8.569 7.945 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.755 -7.405 6.776 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.253 -8.989 6.216 1.00 0.00 H new ATOM 47 N CYS A 4 -12.010 -6.536 5.772 1.00 0.00 N ATOM 48 CA CYS A 4 -11.686 -5.091 5.909 1.00 0.00 C ATOM 49 C CYS A 4 -10.878 -4.620 4.697 1.00 0.00 C ATOM 50 O CYS A 4 -9.858 -5.185 4.355 1.00 0.00 O ATOM 51 CB CYS A 4 -10.873 -4.864 7.186 1.00 0.00 C ATOM 52 SG CYS A 4 -10.346 -3.132 7.260 1.00 0.00 S ATOM 0 H CYS A 4 -11.223 -7.140 5.536 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.614 -4.522 5.964 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.473 -5.111 8.062 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.004 -5.522 7.199 1.00 0.00 H new ATOM 57 N ASP A 5 -11.327 -3.578 4.055 1.00 0.00 N ATOM 58 CA ASP A 5 -10.598 -3.040 2.872 1.00 0.00 C ATOM 59 C ASP A 5 -10.207 -1.591 3.158 1.00 0.00 C ATOM 60 O ASP A 5 -9.891 -0.830 2.265 1.00 0.00 O ATOM 61 CB ASP A 5 -11.512 -3.085 1.644 1.00 0.00 C ATOM 62 CG ASP A 5 -11.225 -4.353 0.836 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.310 -5.072 1.206 1.00 0.00 O ATOM 64 OD2 ASP A 5 -11.924 -4.583 -0.136 1.00 0.00 O ATOM 0 H ASP A 5 -12.177 -3.071 4.302 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.708 -3.639 2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.557 -3.069 1.955 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.350 -2.203 1.025 1.00 0.00 H new ATOM 69 N CYS A 6 -10.242 -1.205 4.404 1.00 0.00 N ATOM 70 CA CYS A 6 -9.890 0.195 4.768 1.00 0.00 C ATOM 71 C CYS A 6 -9.547 0.243 6.261 1.00 0.00 C ATOM 72 O CYS A 6 -10.256 -0.296 7.086 1.00 0.00 O ATOM 73 CB CYS A 6 -11.094 1.092 4.466 1.00 0.00 C ATOM 74 SG CYS A 6 -10.934 2.682 5.314 1.00 0.00 S ATOM 0 H CYS A 6 -10.501 -1.803 5.189 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.030 0.543 4.195 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.173 1.254 3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.012 0.596 4.782 1.00 0.00 H new ATOM 79 N SER A 7 -8.459 0.871 6.611 1.00 0.00 N ATOM 80 CA SER A 7 -8.068 0.933 8.049 1.00 0.00 C ATOM 81 C SER A 7 -8.566 2.238 8.676 1.00 0.00 C ATOM 82 O SER A 7 -8.595 2.381 9.882 1.00 0.00 O ATOM 83 CB SER A 7 -6.545 0.866 8.161 1.00 0.00 C ATOM 84 OG SER A 7 -5.998 0.507 6.899 1.00 0.00 O ATOM 0 H SER A 7 -7.825 1.343 5.966 1.00 0.00 H new ATOM 0 HA SER A 7 -8.517 0.092 8.577 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.149 1.830 8.481 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.256 0.136 8.917 1.00 0.00 H new ATOM 0 HG SER A 7 -5.021 0.465 6.966 1.00 0.00 H new ATOM 90 N SER A 8 -8.955 3.190 7.876 1.00 0.00 N ATOM 91 CA SER A 8 -9.444 4.478 8.445 1.00 0.00 C ATOM 92 C SER A 8 -10.941 4.358 8.768 1.00 0.00 C ATOM 93 O SER A 8 -11.742 4.144 7.880 1.00 0.00 O ATOM 94 CB SER A 8 -9.233 5.598 7.427 1.00 0.00 C ATOM 95 OG SER A 8 -9.258 5.052 6.115 1.00 0.00 O ATOM 0 H SER A 8 -8.956 3.134 6.858 1.00 0.00 H new ATOM 0 HA SER A 8 -8.891 4.706 9.356 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.012 6.353 7.534 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.280 6.095 7.608 1.00 0.00 H new ATOM 0 HG SER A 8 -10.045 4.476 6.015 1.00 0.00 H new ATOM 101 N PRO A 9 -11.275 4.497 10.028 1.00 0.00 N ATOM 102 CA PRO A 9 -12.672 4.408 10.491 1.00 0.00 C ATOM 103 C PRO A 9 -13.421 5.709 10.187 1.00 0.00 C ATOM 104 O PRO A 9 -14.522 5.696 9.673 1.00 0.00 O ATOM 105 CB PRO A 9 -12.539 4.195 12.001 1.00 0.00 C ATOM 106 CG PRO A 9 -11.144 4.734 12.395 1.00 0.00 C ATOM 107 CD PRO A 9 -10.301 4.757 11.108 1.00 0.00 C ATOM 0 HA PRO A 9 -13.235 3.613 10.002 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.326 4.724 12.539 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.633 3.139 12.254 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -11.222 5.733 12.825 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.682 4.097 13.149 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.806 5.719 10.974 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.520 3.997 11.131 1.00 0.00 H new ATOM 115 N GLU A 10 -12.832 6.831 10.498 1.00 0.00 N ATOM 116 CA GLU A 10 -13.512 8.129 10.224 1.00 0.00 C ATOM 117 C GLU A 10 -13.569 8.358 8.712 1.00 0.00 C ATOM 118 O GLU A 10 -14.220 9.267 8.235 1.00 0.00 O ATOM 119 CB GLU A 10 -12.728 9.264 10.884 1.00 0.00 C ATOM 120 CG GLU A 10 -13.183 9.425 12.336 1.00 0.00 C ATOM 121 CD GLU A 10 -12.266 10.417 13.054 1.00 0.00 C ATOM 122 OE1 GLU A 10 -11.485 11.067 12.378 1.00 0.00 O ATOM 123 OE2 GLU A 10 -12.359 10.510 14.266 1.00 0.00 O ATOM 0 H GLU A 10 -11.911 6.905 10.929 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.524 8.106 10.629 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.660 9.050 10.849 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.885 10.194 10.338 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.214 9.778 12.368 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.161 8.461 12.844 1.00 0.00 H new ATOM 130 N ASN A 11 -12.890 7.541 7.956 1.00 0.00 N ATOM 131 CA ASN A 11 -12.900 7.703 6.476 1.00 0.00 C ATOM 132 C ASN A 11 -14.264 7.256 5.930 1.00 0.00 C ATOM 133 O ASN A 11 -14.721 6.172 6.237 1.00 0.00 O ATOM 134 CB ASN A 11 -11.787 6.838 5.880 1.00 0.00 C ATOM 135 CG ASN A 11 -12.013 6.640 4.381 1.00 0.00 C ATOM 136 OD1 ASN A 11 -12.756 7.373 3.762 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.399 5.665 3.771 1.00 0.00 N ATOM 0 H ASN A 11 -12.326 6.765 8.302 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.733 8.746 6.207 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.820 7.311 6.049 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.761 5.871 6.382 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.543 5.517 2.772 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.775 5.050 4.293 1.00 0.00 H new ATOM 144 N PRO A 12 -14.881 8.106 5.145 1.00 0.00 N ATOM 145 CA PRO A 12 -16.203 7.823 4.554 1.00 0.00 C ATOM 146 C PRO A 12 -16.077 6.869 3.362 1.00 0.00 C ATOM 147 O PRO A 12 -16.983 6.118 3.061 1.00 0.00 O ATOM 148 CB PRO A 12 -16.696 9.198 4.101 1.00 0.00 C ATOM 149 CG PRO A 12 -15.437 10.081 3.934 1.00 0.00 C ATOM 150 CD PRO A 12 -14.325 9.424 4.773 1.00 0.00 C ATOM 0 HA PRO A 12 -16.884 7.337 5.253 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.245 9.124 3.162 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.377 9.628 4.836 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.145 10.145 2.886 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -15.629 11.099 4.274 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.403 9.320 4.201 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.087 10.019 5.655 1.00 0.00 H new ATOM 158 N CYS A 13 -14.968 6.895 2.675 1.00 0.00 N ATOM 159 CA CYS A 13 -14.799 5.991 1.504 1.00 0.00 C ATOM 160 C CYS A 13 -14.992 4.538 1.938 1.00 0.00 C ATOM 161 O CYS A 13 -15.259 3.672 1.129 1.00 0.00 O ATOM 162 CB CYS A 13 -13.393 6.155 0.930 1.00 0.00 C ATOM 163 SG CYS A 13 -13.422 5.808 -0.846 1.00 0.00 S ATOM 0 H CYS A 13 -14.173 7.502 2.874 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.540 6.248 0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -13.032 7.168 1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.702 5.478 1.432 1.00 0.00 H new ATOM 168 N CYS A 14 -14.849 4.258 3.204 1.00 0.00 N ATOM 169 CA CYS A 14 -15.015 2.853 3.667 1.00 0.00 C ATOM 170 C CYS A 14 -15.975 2.795 4.854 1.00 0.00 C ATOM 171 O CYS A 14 -16.139 3.752 5.584 1.00 0.00 O ATOM 172 CB CYS A 14 -13.656 2.290 4.084 1.00 0.00 C ATOM 173 SG CYS A 14 -12.749 3.527 5.047 1.00 0.00 S ATOM 0 H CYS A 14 -14.626 4.936 3.933 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.426 2.259 2.851 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.793 1.385 4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.081 2.010 3.201 1.00 0.00 H new ATOM 178 N ASP A 15 -16.605 1.669 5.055 1.00 0.00 N ATOM 179 CA ASP A 15 -17.550 1.532 6.196 1.00 0.00 C ATOM 180 C ASP A 15 -16.793 0.981 7.404 1.00 0.00 C ATOM 181 O ASP A 15 -16.296 -0.128 7.383 1.00 0.00 O ATOM 182 CB ASP A 15 -18.676 0.568 5.815 1.00 0.00 C ATOM 183 CG ASP A 15 -19.845 0.739 6.787 1.00 0.00 C ATOM 184 OD1 ASP A 15 -19.610 1.206 7.890 1.00 0.00 O ATOM 185 OD2 ASP A 15 -20.955 0.399 6.412 1.00 0.00 O ATOM 0 H ASP A 15 -16.504 0.836 4.475 1.00 0.00 H new ATOM 0 HA ASP A 15 -17.977 2.505 6.440 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.006 0.763 4.795 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.314 -0.460 5.842 1.00 0.00 H new ATOM 190 N ALA A 16 -16.697 1.747 8.455 1.00 0.00 N ATOM 191 CA ALA A 16 -15.967 1.270 9.663 1.00 0.00 C ATOM 192 C ALA A 16 -16.676 0.044 10.241 1.00 0.00 C ATOM 193 O ALA A 16 -16.049 -0.864 10.750 1.00 0.00 O ATOM 194 CB ALA A 16 -15.936 2.383 10.710 1.00 0.00 C ATOM 0 H ALA A 16 -17.093 2.684 8.530 1.00 0.00 H new ATOM 0 HA ALA A 16 -14.947 1.000 9.388 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.402 2.036 11.595 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.428 3.255 10.299 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.956 2.653 10.984 1.00 0.00 H new ATOM 200 N ALA A 17 -17.978 0.008 10.168 1.00 0.00 N ATOM 201 CA ALA A 17 -18.722 -1.162 10.713 1.00 0.00 C ATOM 202 C ALA A 17 -18.199 -2.446 10.067 1.00 0.00 C ATOM 203 O ALA A 17 -17.966 -3.436 10.732 1.00 0.00 O ATOM 204 CB ALA A 17 -20.214 -1.006 10.409 1.00 0.00 C ATOM 0 H ALA A 17 -18.558 0.738 9.755 1.00 0.00 H new ATOM 0 HA ALA A 17 -18.576 -1.214 11.792 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -20.758 -1.862 10.808 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -20.586 -0.092 10.872 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.362 -0.953 9.330 1.00 0.00 H new ATOM 210 N THR A 18 -18.014 -2.441 8.775 1.00 0.00 N ATOM 211 CA THR A 18 -17.506 -3.665 8.092 1.00 0.00 C ATOM 212 C THR A 18 -16.042 -3.461 7.689 1.00 0.00 C ATOM 213 O THR A 18 -15.425 -4.325 7.100 1.00 0.00 O ATOM 214 CB THR A 18 -18.346 -3.936 6.843 1.00 0.00 C ATOM 215 OG1 THR A 18 -18.194 -2.860 5.928 1.00 0.00 O ATOM 216 CG2 THR A 18 -19.818 -4.070 7.236 1.00 0.00 C ATOM 0 H THR A 18 -18.192 -1.644 8.164 1.00 0.00 H new ATOM 0 HA THR A 18 -17.578 -4.514 8.771 1.00 0.00 H new ATOM 0 HB THR A 18 -18.012 -4.861 6.374 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.731 -3.034 5.127 1.00 0.00 H new ATOM 0 HG21 THR A 18 -20.416 -4.263 6.346 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.934 -4.897 7.937 1.00 0.00 H new ATOM 0 HG23 THR A 18 -20.155 -3.146 7.706 1.00 0.00 H new ATOM 224 N CYS A 19 -15.480 -2.325 8.005 1.00 0.00 N ATOM 225 CA CYS A 19 -14.057 -2.070 7.643 1.00 0.00 C ATOM 226 C CYS A 19 -13.865 -2.263 6.137 1.00 0.00 C ATOM 227 O CYS A 19 -12.764 -2.473 5.669 1.00 0.00 O ATOM 228 CB CYS A 19 -13.157 -3.054 8.396 1.00 0.00 C ATOM 229 SG CYS A 19 -11.533 -2.303 8.671 1.00 0.00 S ATOM 0 H CYS A 19 -15.945 -1.563 8.498 1.00 0.00 H new ATOM 0 HA CYS A 19 -13.794 -1.048 7.914 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -13.612 -3.321 9.350 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -13.050 -3.976 7.824 1.00 0.00 H new ATOM 234 N LYS A 20 -14.920 -2.195 5.371 1.00 0.00 N ATOM 235 CA LYS A 20 -14.774 -2.383 3.898 1.00 0.00 C ATOM 236 C LYS A 20 -15.214 -1.117 3.160 1.00 0.00 C ATOM 237 O LYS A 20 -15.634 -0.148 3.761 1.00 0.00 O ATOM 238 CB LYS A 20 -15.633 -3.563 3.441 1.00 0.00 C ATOM 239 CG LYS A 20 -15.184 -4.836 4.165 1.00 0.00 C ATOM 240 CD LYS A 20 -15.437 -6.051 3.269 1.00 0.00 C ATOM 241 CE LYS A 20 -14.564 -5.955 2.016 1.00 0.00 C ATOM 242 NZ LYS A 20 -14.023 -7.303 1.685 1.00 0.00 N ATOM 0 H LYS A 20 -15.870 -2.019 5.698 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.727 -2.584 3.670 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.684 -3.364 3.652 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.544 -3.695 2.363 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.125 -4.770 4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.728 -4.944 5.104 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.212 -6.969 3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.489 -6.096 2.989 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.149 -5.571 1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.746 -5.254 2.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.429 -7.239 0.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.451 -7.652 2.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.810 -7.960 1.510 1.00 0.00 H new ATOM 256 N LEU A 21 -15.112 -1.120 1.857 1.00 0.00 N ATOM 257 CA LEU A 21 -15.513 0.081 1.069 1.00 0.00 C ATOM 258 C LEU A 21 -17.036 0.133 0.939 1.00 0.00 C ATOM 259 O LEU A 21 -17.673 -0.835 0.572 1.00 0.00 O ATOM 260 CB LEU A 21 -14.882 0.006 -0.322 1.00 0.00 C ATOM 261 CG LEU A 21 -13.495 0.648 -0.284 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.428 -0.443 -0.379 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.346 1.610 -1.463 1.00 0.00 C ATOM 0 H LEU A 21 -14.767 -1.905 1.304 1.00 0.00 H new ATOM 0 HA LEU A 21 -15.169 0.980 1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.806 -1.033 -0.644 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.513 0.519 -1.048 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.373 1.197 0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.438 0.013 -0.352 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.534 -1.130 0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.550 -0.991 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.357 2.068 -1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.467 1.062 -2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.108 2.387 -1.397 1.00 0.00 H new ATOM 275 N ARG A 22 -17.623 1.259 1.241 1.00 0.00 N ATOM 276 CA ARG A 22 -19.106 1.383 1.142 1.00 0.00 C ATOM 277 C ARG A 22 -19.521 1.624 -0.315 1.00 0.00 C ATOM 278 O ARG A 22 -20.377 0.933 -0.831 1.00 0.00 O ATOM 279 CB ARG A 22 -19.575 2.558 2.004 1.00 0.00 C ATOM 280 CG ARG A 22 -20.402 2.032 3.179 1.00 0.00 C ATOM 281 CD ARG A 22 -21.882 2.337 2.938 1.00 0.00 C ATOM 282 NE ARG A 22 -22.688 1.824 4.082 1.00 0.00 N ATOM 283 CZ ARG A 22 -23.972 2.049 4.127 1.00 0.00 C ATOM 284 NH1 ARG A 22 -24.689 1.958 3.039 1.00 0.00 N ATOM 285 NH2 ARG A 22 -24.541 2.365 5.259 1.00 0.00 N ATOM 0 H ARG A 22 -17.139 2.101 1.553 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.564 0.459 1.494 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.716 3.118 2.372 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -20.171 3.247 1.405 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.254 0.958 3.289 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.070 2.496 4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -22.030 3.411 2.828 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -22.213 1.873 2.009 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.236 1.297 4.829 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -24.245 1.711 2.155 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -25.693 2.134 3.074 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -23.981 2.436 6.109 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -25.545 2.541 5.293 1.00 0.00 H new ATOM 299 N PRO A 23 -18.914 2.606 -0.932 1.00 0.00 N ATOM 300 CA PRO A 23 -19.216 2.970 -2.328 1.00 0.00 C ATOM 301 C PRO A 23 -18.536 2.002 -3.300 1.00 0.00 C ATOM 302 O PRO A 23 -18.191 0.892 -2.947 1.00 0.00 O ATOM 303 CB PRO A 23 -18.639 4.383 -2.463 1.00 0.00 C ATOM 304 CG PRO A 23 -17.567 4.525 -1.356 1.00 0.00 C ATOM 305 CD PRO A 23 -17.871 3.443 -0.302 1.00 0.00 C ATOM 0 HA PRO A 23 -20.280 2.925 -2.561 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -18.200 4.531 -3.450 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -19.420 5.134 -2.346 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.566 4.394 -1.768 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -17.600 5.519 -0.910 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.982 2.859 -0.063 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -18.223 3.883 0.631 1.00 0.00 H new ATOM 313 N GLY A 24 -18.348 2.412 -4.525 1.00 0.00 N ATOM 314 CA GLY A 24 -17.699 1.514 -5.522 1.00 0.00 C ATOM 315 C GLY A 24 -16.189 1.768 -5.541 1.00 0.00 C ATOM 316 O GLY A 24 -15.497 1.367 -6.455 1.00 0.00 O ATOM 0 H GLY A 24 -18.616 3.331 -4.878 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.899 0.472 -5.272 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.119 1.690 -6.512 1.00 0.00 H new ATOM 320 N ALA A 25 -15.672 2.425 -4.540 1.00 0.00 N ATOM 321 CA ALA A 25 -14.207 2.694 -4.508 1.00 0.00 C ATOM 322 C ALA A 25 -13.454 1.375 -4.328 1.00 0.00 C ATOM 323 O ALA A 25 -13.930 0.460 -3.687 1.00 0.00 O ATOM 324 CB ALA A 25 -13.888 3.632 -3.340 1.00 0.00 C ATOM 0 H ALA A 25 -16.199 2.786 -3.745 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.899 3.163 -5.443 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.816 3.830 -3.315 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.428 4.570 -3.469 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -14.193 3.164 -2.404 1.00 0.00 H new ATOM 330 N GLN A 26 -12.283 1.265 -4.895 1.00 0.00 N ATOM 331 CA GLN A 26 -11.505 0.004 -4.758 1.00 0.00 C ATOM 332 C GLN A 26 -10.709 0.035 -3.452 1.00 0.00 C ATOM 333 O GLN A 26 -10.366 -0.989 -2.895 1.00 0.00 O ATOM 334 CB GLN A 26 -10.547 -0.129 -5.943 1.00 0.00 C ATOM 335 CG GLN A 26 -10.818 -1.446 -6.665 1.00 0.00 C ATOM 336 CD GLN A 26 -11.909 -1.241 -7.717 1.00 0.00 C ATOM 337 OE1 GLN A 26 -13.044 -0.963 -7.387 1.00 0.00 O ATOM 338 NE2 GLN A 26 -11.609 -1.371 -8.981 1.00 0.00 N ATOM 0 H GLN A 26 -11.833 1.995 -5.447 1.00 0.00 H new ATOM 0 HA GLN A 26 -12.185 -0.848 -4.744 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.679 0.708 -6.628 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.514 -0.097 -5.596 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.905 -1.807 -7.139 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.128 -2.207 -5.949 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.655 -1.605 -9.257 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.328 -1.239 -9.692 1.00 0.00 H new ATOM 347 N CYS A 27 -10.416 1.206 -2.961 1.00 0.00 N ATOM 348 CA CYS A 27 -9.645 1.316 -1.691 1.00 0.00 C ATOM 349 C CYS A 27 -10.074 2.595 -0.969 1.00 0.00 C ATOM 350 O CYS A 27 -9.953 3.683 -1.493 1.00 0.00 O ATOM 351 CB CYS A 27 -8.142 1.359 -2.013 1.00 0.00 C ATOM 352 SG CYS A 27 -7.215 2.068 -0.622 1.00 0.00 S ATOM 0 H CYS A 27 -10.678 2.095 -3.386 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.840 0.457 -1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.780 0.353 -2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.973 1.953 -2.911 1.00 0.00 H new ATOM 357 N GLY A 28 -10.584 2.477 0.226 1.00 0.00 N ATOM 358 CA GLY A 28 -11.025 3.691 0.965 1.00 0.00 C ATOM 359 C GLY A 28 -9.803 4.508 1.389 1.00 0.00 C ATOM 360 O GLY A 28 -9.864 5.716 1.508 1.00 0.00 O ATOM 0 H GLY A 28 -10.714 1.594 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.678 4.295 0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.605 3.404 1.842 1.00 0.00 H new ATOM 364 N GLU A 29 -8.693 3.862 1.619 1.00 0.00 N ATOM 365 CA GLU A 29 -7.472 4.605 2.038 1.00 0.00 C ATOM 366 C GLU A 29 -6.253 3.688 1.915 1.00 0.00 C ATOM 367 O GLU A 29 -6.359 2.483 2.033 1.00 0.00 O ATOM 368 CB GLU A 29 -7.629 5.061 3.491 1.00 0.00 C ATOM 369 CG GLU A 29 -6.496 6.021 3.857 1.00 0.00 C ATOM 370 CD GLU A 29 -6.074 5.784 5.308 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.340 4.839 5.543 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.492 6.551 6.159 1.00 0.00 O ATOM 0 H GLU A 29 -8.579 2.852 1.535 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.335 5.477 1.398 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.592 5.553 3.626 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.616 4.198 4.156 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.647 5.869 3.191 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.823 7.053 3.726 1.00 0.00 H new ATOM 379 N GLY A 30 -5.097 4.245 1.680 1.00 0.00 N ATOM 380 CA GLY A 30 -3.877 3.398 1.550 1.00 0.00 C ATOM 381 C GLY A 30 -2.778 4.189 0.836 1.00 0.00 C ATOM 382 O GLY A 30 -2.963 5.329 0.460 1.00 0.00 O ATOM 0 H GLY A 30 -4.944 5.248 1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.532 3.085 2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.109 2.492 0.991 1.00 0.00 H new ATOM 386 N LEU A 31 -1.631 3.592 0.654 1.00 0.00 N ATOM 387 CA LEU A 31 -0.517 4.308 -0.028 1.00 0.00 C ATOM 388 C LEU A 31 -0.741 4.297 -1.542 1.00 0.00 C ATOM 389 O LEU A 31 -0.548 5.291 -2.213 1.00 0.00 O ATOM 390 CB LEU A 31 0.806 3.607 0.292 1.00 0.00 C ATOM 391 CG LEU A 31 1.438 4.242 1.530 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.843 5.684 1.214 1.00 0.00 C ATOM 393 CD2 LEU A 31 0.426 4.237 2.678 1.00 0.00 C ATOM 0 H LEU A 31 -1.418 2.639 0.949 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.484 5.339 0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.634 2.545 0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.485 3.686 -0.557 1.00 0.00 H new ATOM 0 HG LEU A 31 2.321 3.672 1.820 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.294 6.137 2.097 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.563 5.689 0.396 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.961 6.254 0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.876 4.690 3.562 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.456 4.807 2.388 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.137 3.211 2.904 1.00 0.00 H new ATOM 405 N CYS A 32 -1.139 3.180 -2.087 1.00 0.00 N ATOM 406 CA CYS A 32 -1.363 3.111 -3.560 1.00 0.00 C ATOM 407 C CYS A 32 -2.854 3.265 -3.869 1.00 0.00 C ATOM 408 O CYS A 32 -3.394 2.582 -4.716 1.00 0.00 O ATOM 409 CB CYS A 32 -0.868 1.766 -4.088 1.00 0.00 C ATOM 410 SG CYS A 32 0.677 1.328 -3.256 1.00 0.00 S ATOM 0 H CYS A 32 -1.318 2.314 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.813 3.918 -4.044 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.619 0.995 -3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.711 1.821 -5.165 1.00 0.00 H new ATOM 415 N CYS A 33 -3.520 4.162 -3.198 1.00 0.00 N ATOM 416 CA CYS A 33 -4.972 4.367 -3.464 1.00 0.00 C ATOM 417 C CYS A 33 -5.176 5.762 -4.059 1.00 0.00 C ATOM 418 O CYS A 33 -5.164 6.755 -3.359 1.00 0.00 O ATOM 419 CB CYS A 33 -5.757 4.240 -2.155 1.00 0.00 C ATOM 420 SG CYS A 33 -5.441 2.616 -1.421 1.00 0.00 S ATOM 0 H CYS A 33 -3.122 4.763 -2.476 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.330 3.614 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.461 5.028 -1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.823 4.365 -2.344 1.00 0.00 H new ATOM 425 N GLU A 34 -5.353 5.843 -5.349 1.00 0.00 N ATOM 426 CA GLU A 34 -5.548 7.171 -5.996 1.00 0.00 C ATOM 427 C GLU A 34 -7.041 7.456 -6.137 1.00 0.00 C ATOM 428 O GLU A 34 -7.746 6.786 -6.866 1.00 0.00 O ATOM 429 CB GLU A 34 -4.899 7.161 -7.382 1.00 0.00 C ATOM 430 CG GLU A 34 -3.422 7.540 -7.260 1.00 0.00 C ATOM 431 CD GLU A 34 -2.832 7.750 -8.656 1.00 0.00 C ATOM 432 OE1 GLU A 34 -3.583 7.661 -9.613 1.00 0.00 O ATOM 433 OE2 GLU A 34 -1.640 7.995 -8.744 1.00 0.00 O ATOM 0 H GLU A 34 -5.371 5.045 -5.984 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.087 7.945 -5.382 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.995 6.173 -7.833 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.412 7.863 -8.040 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.317 8.449 -6.668 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.876 6.755 -6.737 1.00 0.00 H new ATOM 440 N GLN A 35 -7.531 8.444 -5.446 1.00 0.00 N ATOM 441 CA GLN A 35 -8.979 8.773 -5.541 1.00 0.00 C ATOM 442 C GLN A 35 -9.805 7.572 -5.080 1.00 0.00 C ATOM 443 O GLN A 35 -10.782 7.205 -5.702 1.00 0.00 O ATOM 444 CB GLN A 35 -9.334 9.115 -6.989 1.00 0.00 C ATOM 445 CG GLN A 35 -8.329 10.130 -7.536 1.00 0.00 C ATOM 446 CD GLN A 35 -7.737 9.608 -8.847 1.00 0.00 C ATOM 447 OE1 GLN A 35 -8.376 8.861 -9.560 1.00 0.00 O ATOM 448 NE2 GLN A 35 -6.534 9.972 -9.197 1.00 0.00 N ATOM 0 H GLN A 35 -6.991 9.039 -4.818 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.199 9.630 -4.905 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.324 8.212 -7.600 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.343 9.523 -7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.819 11.089 -7.703 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.535 10.300 -6.809 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.997 10.599 -8.599 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.131 9.629 -10.069 1.00 0.00 H new ATOM 457 N CYS A 36 -9.420 6.959 -3.998 1.00 0.00 N ATOM 458 CA CYS A 36 -10.180 5.782 -3.493 1.00 0.00 C ATOM 459 C CYS A 36 -10.119 4.651 -4.524 1.00 0.00 C ATOM 460 O CYS A 36 -10.993 3.808 -4.585 1.00 0.00 O ATOM 461 CB CYS A 36 -11.639 6.177 -3.257 1.00 0.00 C ATOM 462 SG CYS A 36 -11.829 6.814 -1.574 1.00 0.00 S ATOM 0 H CYS A 36 -8.609 7.223 -3.439 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.739 5.443 -2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -11.943 6.934 -3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.289 5.315 -3.406 1.00 0.00 H new ATOM 467 N LYS A 37 -9.097 4.624 -5.334 1.00 0.00 N ATOM 468 CA LYS A 37 -8.987 3.547 -6.359 1.00 0.00 C ATOM 469 C LYS A 37 -7.616 2.877 -6.256 1.00 0.00 C ATOM 470 O LYS A 37 -6.653 3.475 -5.821 1.00 0.00 O ATOM 471 CB LYS A 37 -9.152 4.153 -7.754 1.00 0.00 C ATOM 472 CG LYS A 37 -10.638 4.218 -8.110 1.00 0.00 C ATOM 473 CD LYS A 37 -10.792 4.483 -9.609 1.00 0.00 C ATOM 474 CE LYS A 37 -12.103 3.870 -10.104 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.969 2.386 -10.153 1.00 0.00 N ATOM 0 H LYS A 37 -8.334 5.300 -5.331 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.767 2.805 -6.188 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.717 5.152 -7.782 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.617 3.551 -8.489 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.128 3.282 -7.843 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.126 5.007 -7.538 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.784 5.556 -9.802 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.950 4.055 -10.153 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.921 4.150 -9.441 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.347 4.257 -11.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.661 1.997 -10.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.008 2.134 -10.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.144 1.990 -9.207 1.00 0.00 H new ATOM 489 N PHE A 38 -7.519 1.639 -6.657 1.00 0.00 N ATOM 490 CA PHE A 38 -6.208 0.935 -6.587 1.00 0.00 C ATOM 491 C PHE A 38 -5.248 1.558 -7.603 1.00 0.00 C ATOM 492 O PHE A 38 -5.490 1.534 -8.793 1.00 0.00 O ATOM 493 CB PHE A 38 -6.397 -0.548 -6.922 1.00 0.00 C ATOM 494 CG PHE A 38 -7.026 -1.277 -5.755 1.00 0.00 C ATOM 495 CD1 PHE A 38 -6.682 -0.947 -4.437 1.00 0.00 C ATOM 496 CD2 PHE A 38 -7.957 -2.294 -5.998 1.00 0.00 C ATOM 497 CE1 PHE A 38 -7.271 -1.634 -3.367 1.00 0.00 C ATOM 498 CE2 PHE A 38 -8.545 -2.980 -4.928 1.00 0.00 C ATOM 499 CZ PHE A 38 -8.202 -2.649 -3.614 1.00 0.00 C ATOM 0 H PHE A 38 -8.290 1.085 -7.030 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.801 1.031 -5.580 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.028 -0.650 -7.805 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.434 -0.998 -7.164 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.963 -0.164 -4.246 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.222 -2.550 -7.013 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -7.006 -1.380 -2.351 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.263 -3.764 -5.118 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.656 -3.177 -2.789 1.00 0.00 H new ATOM 509 N SER A 39 -4.160 2.112 -7.145 1.00 0.00 N ATOM 510 CA SER A 39 -3.189 2.729 -8.090 1.00 0.00 C ATOM 511 C SER A 39 -2.810 1.703 -9.160 1.00 0.00 C ATOM 512 O SER A 39 -3.384 0.636 -9.238 1.00 0.00 O ATOM 513 CB SER A 39 -1.936 3.159 -7.326 1.00 0.00 C ATOM 514 OG SER A 39 -1.967 4.566 -7.128 1.00 0.00 O ATOM 0 H SER A 39 -3.902 2.164 -6.160 1.00 0.00 H new ATOM 0 HA SER A 39 -3.640 3.602 -8.562 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.888 2.646 -6.366 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.042 2.878 -7.883 1.00 0.00 H new ATOM 0 HG SER A 39 -1.368 4.806 -6.391 1.00 0.00 H new ATOM 520 N ARG A 40 -1.849 2.012 -9.985 1.00 0.00 N ATOM 521 CA ARG A 40 -1.442 1.044 -11.042 1.00 0.00 C ATOM 522 C ARG A 40 -0.041 0.517 -10.736 1.00 0.00 C ATOM 523 O ARG A 40 0.769 1.191 -10.130 1.00 0.00 O ATOM 524 CB ARG A 40 -1.443 1.743 -12.402 1.00 0.00 C ATOM 525 CG ARG A 40 -2.678 1.313 -13.195 1.00 0.00 C ATOM 526 CD ARG A 40 -2.949 2.325 -14.309 1.00 0.00 C ATOM 527 NE ARG A 40 -3.541 1.624 -15.482 1.00 0.00 N ATOM 528 CZ ARG A 40 -4.828 1.682 -15.693 1.00 0.00 C ATOM 529 NH1 ARG A 40 -5.463 2.812 -15.543 1.00 0.00 N ATOM 530 NH2 ARG A 40 -5.479 0.611 -16.056 1.00 0.00 N ATOM 0 H ARG A 40 -1.329 2.890 -9.974 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.145 0.211 -11.064 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.443 2.825 -12.267 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.537 1.490 -12.953 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.523 0.321 -13.620 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.542 1.245 -12.534 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.628 3.100 -13.954 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.022 2.821 -14.598 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.942 1.099 -16.119 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.954 3.650 -15.261 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.469 2.858 -15.708 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.982 -0.272 -16.175 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.485 0.657 -16.221 1.00 0.00 H new ATOM 544 N ALA A 41 0.255 -0.686 -11.148 1.00 0.00 N ATOM 545 CA ALA A 41 1.605 -1.251 -10.879 1.00 0.00 C ATOM 546 C ALA A 41 2.666 -0.228 -11.270 1.00 0.00 C ATOM 547 O ALA A 41 2.400 0.713 -11.990 1.00 0.00 O ATOM 548 CB ALA A 41 1.794 -2.533 -11.691 1.00 0.00 C ATOM 0 H ALA A 41 -0.380 -1.300 -11.658 1.00 0.00 H new ATOM 0 HA ALA A 41 1.701 -1.484 -9.818 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.783 -2.946 -11.493 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.033 -3.260 -11.406 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.700 -2.308 -12.753 1.00 0.00 H new ATOM 554 N GLY A 42 3.864 -0.392 -10.787 1.00 0.00 N ATOM 555 CA GLY A 42 4.931 0.586 -11.117 1.00 0.00 C ATOM 556 C GLY A 42 4.617 1.898 -10.405 1.00 0.00 C ATOM 557 O GLY A 42 4.982 2.966 -10.854 1.00 0.00 O ATOM 0 H GLY A 42 4.149 -1.160 -10.179 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.903 0.207 -10.803 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.983 0.742 -12.195 1.00 0.00 H new ATOM 561 N LYS A 43 3.934 1.826 -9.294 1.00 0.00 N ATOM 562 CA LYS A 43 3.593 3.077 -8.557 1.00 0.00 C ATOM 563 C LYS A 43 4.461 3.191 -7.305 1.00 0.00 C ATOM 564 O LYS A 43 4.414 2.352 -6.427 1.00 0.00 O ATOM 565 CB LYS A 43 2.119 3.052 -8.151 1.00 0.00 C ATOM 566 CG LYS A 43 1.798 4.307 -7.336 1.00 0.00 C ATOM 567 CD LYS A 43 2.268 5.548 -8.098 1.00 0.00 C ATOM 568 CE LYS A 43 1.299 6.702 -7.841 1.00 0.00 C ATOM 569 NZ LYS A 43 2.013 7.999 -8.012 1.00 0.00 N ATOM 0 H LYS A 43 3.600 0.962 -8.867 1.00 0.00 H new ATOM 0 HA LYS A 43 3.776 3.934 -9.206 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.486 3.008 -9.038 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.907 2.159 -7.564 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.726 4.367 -7.149 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.289 4.257 -6.364 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.273 5.825 -7.779 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.320 5.334 -9.166 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.457 6.644 -8.531 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.890 6.630 -6.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.354 8.784 -7.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.802 8.053 -7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.382 8.067 -8.982 1.00 0.00 H new ATOM 583 N ILE A 44 5.250 4.224 -7.215 1.00 0.00 N ATOM 584 CA ILE A 44 6.116 4.391 -6.016 1.00 0.00 C ATOM 585 C ILE A 44 5.234 4.583 -4.780 1.00 0.00 C ATOM 586 O ILE A 44 4.432 5.494 -4.713 1.00 0.00 O ATOM 587 CB ILE A 44 7.016 5.615 -6.198 1.00 0.00 C ATOM 588 CG1 ILE A 44 7.764 5.894 -4.892 1.00 0.00 C ATOM 589 CG2 ILE A 44 6.164 6.830 -6.564 1.00 0.00 C ATOM 590 CD1 ILE A 44 8.726 4.742 -4.596 1.00 0.00 C ATOM 0 H ILE A 44 5.333 4.958 -7.918 1.00 0.00 H new ATOM 0 HA ILE A 44 6.737 3.505 -5.889 1.00 0.00 H new ATOM 0 HB ILE A 44 7.732 5.422 -6.997 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.316 6.831 -4.970 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.055 6.009 -4.072 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.808 7.700 -6.693 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.630 6.633 -7.493 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.446 7.025 -5.767 1.00 0.00 H new ATOM 0 HD11 ILE A 44 9.258 4.942 -3.666 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.163 3.814 -4.500 1.00 0.00 H new ATOM 0 HD13 ILE A 44 9.443 4.648 -5.411 1.00 0.00 H new ATOM 602 N CYS A 45 5.376 3.736 -3.800 1.00 0.00 N ATOM 603 CA CYS A 45 4.543 3.880 -2.567 1.00 0.00 C ATOM 604 C CYS A 45 5.436 4.274 -1.390 1.00 0.00 C ATOM 605 O CYS A 45 4.962 4.691 -0.351 1.00 0.00 O ATOM 606 CB CYS A 45 3.815 2.567 -2.239 1.00 0.00 C ATOM 607 SG CYS A 45 4.674 1.151 -2.970 1.00 0.00 S ATOM 0 H CYS A 45 6.029 2.952 -3.796 1.00 0.00 H new ATOM 0 HA CYS A 45 3.797 4.655 -2.744 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.753 2.441 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.792 2.610 -2.614 1.00 0.00 H new ATOM 612 N ARG A 46 6.726 4.149 -1.541 1.00 0.00 N ATOM 613 CA ARG A 46 7.645 4.523 -0.429 1.00 0.00 C ATOM 614 C ARG A 46 9.048 4.754 -0.986 1.00 0.00 C ATOM 615 O ARG A 46 9.795 3.828 -1.233 1.00 0.00 O ATOM 616 CB ARG A 46 7.677 3.403 0.614 1.00 0.00 C ATOM 617 CG ARG A 46 7.455 4.000 2.006 1.00 0.00 C ATOM 618 CD ARG A 46 6.526 3.092 2.814 1.00 0.00 C ATOM 619 NE ARG A 46 5.528 3.925 3.543 1.00 0.00 N ATOM 620 CZ ARG A 46 5.929 4.849 4.373 1.00 0.00 C ATOM 621 NH1 ARG A 46 6.581 4.517 5.455 1.00 0.00 N ATOM 622 NH2 ARG A 46 5.680 6.105 4.121 1.00 0.00 N ATOM 0 H ARG A 46 7.183 3.804 -2.385 1.00 0.00 H new ATOM 0 HA ARG A 46 7.289 5.438 0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.905 2.665 0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.635 2.884 0.577 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.409 4.111 2.521 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.021 4.996 1.920 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.017 2.392 2.151 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.105 2.498 3.521 1.00 0.00 H new ATOM 0 HE ARG A 46 4.531 3.773 3.393 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.777 3.535 5.651 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.894 5.239 6.103 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.172 6.365 3.275 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.993 6.827 4.770 1.00 0.00 H new ATOM 636 N ILE A 47 9.406 5.991 -1.187 1.00 0.00 N ATOM 637 CA ILE A 47 10.753 6.311 -1.731 1.00 0.00 C ATOM 638 C ILE A 47 11.830 5.615 -0.881 1.00 0.00 C ATOM 639 O ILE A 47 11.608 5.315 0.276 1.00 0.00 O ATOM 640 CB ILE A 47 10.928 7.845 -1.714 1.00 0.00 C ATOM 641 CG1 ILE A 47 10.997 8.358 -3.153 1.00 0.00 C ATOM 642 CG2 ILE A 47 12.206 8.260 -0.971 1.00 0.00 C ATOM 643 CD1 ILE A 47 11.321 9.851 -3.140 1.00 0.00 C ATOM 0 H ILE A 47 8.817 6.801 -0.995 1.00 0.00 H new ATOM 0 HA ILE A 47 10.855 5.952 -2.755 1.00 0.00 H new ATOM 0 HB ILE A 47 10.075 8.278 -1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.760 7.813 -3.710 1.00 0.00 H new ATOM 0 HG13 ILE A 47 10.048 8.184 -3.659 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.295 9.346 -0.980 1.00 0.00 H new ATOM 0 HG22 ILE A 47 12.158 7.908 0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 47 13.073 7.821 -1.465 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.371 10.221 -4.164 1.00 0.00 H new ATOM 0 HD12 ILE A 47 10.542 10.388 -2.598 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.281 10.011 -2.649 1.00 0.00 H new ATOM 655 N PRO A 48 12.969 5.394 -1.487 1.00 0.00 N ATOM 656 CA PRO A 48 14.113 4.748 -0.820 1.00 0.00 C ATOM 657 C PRO A 48 14.826 5.755 0.087 1.00 0.00 C ATOM 658 O PRO A 48 15.411 6.714 -0.375 1.00 0.00 O ATOM 659 CB PRO A 48 15.017 4.327 -1.983 1.00 0.00 C ATOM 660 CG PRO A 48 14.638 5.231 -3.179 1.00 0.00 C ATOM 661 CD PRO A 48 13.222 5.766 -2.895 1.00 0.00 C ATOM 0 HA PRO A 48 13.827 3.908 -0.186 1.00 0.00 H new ATOM 0 HB2 PRO A 48 16.068 4.449 -1.722 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.869 3.275 -2.229 1.00 0.00 H new ATOM 0 HG2 PRO A 48 15.348 6.051 -3.285 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.660 4.668 -4.112 1.00 0.00 H new ATOM 0 HD2 PRO A 48 13.168 6.845 -3.038 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.486 5.319 -3.563 1.00 0.00 H new ATOM 669 N ARG A 49 14.776 5.550 1.374 1.00 0.00 N ATOM 670 CA ARG A 49 15.445 6.502 2.303 1.00 0.00 C ATOM 671 C ARG A 49 16.818 5.958 2.704 1.00 0.00 C ATOM 672 O ARG A 49 17.216 6.037 3.849 1.00 0.00 O ATOM 673 CB ARG A 49 14.585 6.683 3.554 1.00 0.00 C ATOM 674 CG ARG A 49 13.878 8.039 3.496 1.00 0.00 C ATOM 675 CD ARG A 49 12.590 7.975 4.317 1.00 0.00 C ATOM 676 NE ARG A 49 12.928 7.979 5.768 1.00 0.00 N ATOM 677 CZ ARG A 49 12.210 7.285 6.609 1.00 0.00 C ATOM 678 NH1 ARG A 49 10.913 7.240 6.476 1.00 0.00 N ATOM 679 NH2 ARG A 49 12.791 6.636 7.581 1.00 0.00 N ATOM 0 H ARG A 49 14.302 4.766 1.822 1.00 0.00 H new ATOM 0 HA ARG A 49 15.571 7.462 1.803 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.850 5.881 3.622 1.00 0.00 H new ATOM 0 HB3 ARG A 49 15.207 6.623 4.447 1.00 0.00 H new ATOM 0 HG2 ARG A 49 14.532 8.819 3.885 1.00 0.00 H new ATOM 0 HG3 ARG A 49 13.651 8.299 2.462 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.951 8.825 4.079 1.00 0.00 H new ATOM 0 HD3 ARG A 49 12.029 7.075 4.065 1.00 0.00 H new ATOM 0 HE ARG A 49 13.721 8.525 6.105 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.460 7.747 5.715 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.351 6.698 7.133 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.805 6.671 7.683 1.00 0.00 H new ATOM 0 HH22 ARG A 49 12.231 6.094 8.239 1.00 0.00 H new ATOM 693 N GLY A 50 17.549 5.409 1.771 1.00 0.00 N ATOM 694 CA GLY A 50 18.896 4.866 2.105 1.00 0.00 C ATOM 695 C GLY A 50 18.963 3.387 1.720 1.00 0.00 C ATOM 696 O GLY A 50 18.831 3.030 0.566 1.00 0.00 O ATOM 0 H GLY A 50 17.272 5.314 0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 50 19.667 5.426 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 50 19.093 4.984 3.171 1.00 0.00 H new ATOM 700 N GLU A 51 19.172 2.523 2.675 1.00 0.00 N ATOM 701 CA GLU A 51 19.250 1.067 2.360 1.00 0.00 C ATOM 702 C GLU A 51 17.901 0.587 1.828 1.00 0.00 C ATOM 703 O GLU A 51 17.799 -0.457 1.215 1.00 0.00 O ATOM 704 CB GLU A 51 19.606 0.289 3.628 1.00 0.00 C ATOM 705 CG GLU A 51 20.236 -1.052 3.244 1.00 0.00 C ATOM 706 CD GLU A 51 21.635 -0.815 2.673 1.00 0.00 C ATOM 707 OE1 GLU A 51 22.569 -0.746 3.455 1.00 0.00 O ATOM 708 OE2 GLU A 51 21.749 -0.707 1.463 1.00 0.00 O ATOM 0 H GLU A 51 19.292 2.761 3.659 1.00 0.00 H new ATOM 0 HA GLU A 51 20.018 0.900 1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 51 20.299 0.867 4.239 1.00 0.00 H new ATOM 0 HB3 GLU A 51 18.712 0.124 4.229 1.00 0.00 H new ATOM 0 HG2 GLU A 51 20.294 -1.702 4.117 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.613 -1.561 2.508 1.00 0.00 H new ATOM 715 N MET A 52 16.864 1.342 2.058 1.00 0.00 N ATOM 716 CA MET A 52 15.519 0.930 1.565 1.00 0.00 C ATOM 717 C MET A 52 15.367 1.350 0.097 1.00 0.00 C ATOM 718 O MET A 52 15.461 2.519 -0.217 1.00 0.00 O ATOM 719 CB MET A 52 14.439 1.620 2.401 1.00 0.00 C ATOM 720 CG MET A 52 13.060 1.285 1.831 1.00 0.00 C ATOM 721 SD MET A 52 12.362 -0.121 2.731 1.00 0.00 S ATOM 722 CE MET A 52 11.435 0.836 3.956 1.00 0.00 C ATOM 0 H MET A 52 16.889 2.226 2.566 1.00 0.00 H new ATOM 0 HA MET A 52 15.414 -0.151 1.651 1.00 0.00 H new ATOM 0 HB2 MET A 52 14.504 1.294 3.439 1.00 0.00 H new ATOM 0 HB3 MET A 52 14.594 2.699 2.396 1.00 0.00 H new ATOM 0 HG2 MET A 52 12.400 2.148 1.915 1.00 0.00 H new ATOM 0 HG3 MET A 52 13.141 1.048 0.770 1.00 0.00 H new ATOM 0 HE1 MET A 52 10.915 0.156 4.631 1.00 0.00 H new ATOM 0 HE2 MET A 52 12.123 1.459 4.528 1.00 0.00 H new ATOM 0 HE3 MET A 52 10.708 1.470 3.448 1.00 0.00 H new ATOM 732 N PRO A 53 15.134 0.386 -0.762 1.00 0.00 N ATOM 733 CA PRO A 53 14.963 0.638 -2.203 1.00 0.00 C ATOM 734 C PRO A 53 13.565 1.193 -2.485 1.00 0.00 C ATOM 735 O PRO A 53 12.663 1.072 -1.680 1.00 0.00 O ATOM 736 CB PRO A 53 15.141 -0.745 -2.835 1.00 0.00 C ATOM 737 CG PRO A 53 14.840 -1.774 -1.721 1.00 0.00 C ATOM 738 CD PRO A 53 15.019 -1.037 -0.381 1.00 0.00 C ATOM 0 HA PRO A 53 15.666 1.372 -2.596 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.464 -0.877 -3.679 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.154 -0.870 -3.217 1.00 0.00 H new ATOM 0 HG2 PRO A 53 13.826 -2.163 -1.817 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.516 -2.626 -1.788 1.00 0.00 H new ATOM 0 HD2 PRO A 53 14.170 -1.204 0.282 1.00 0.00 H new ATOM 0 HD3 PRO A 53 15.908 -1.381 0.147 1.00 0.00 H new ATOM 746 N ASP A 54 13.380 1.803 -3.622 1.00 0.00 N ATOM 747 CA ASP A 54 12.045 2.369 -3.958 1.00 0.00 C ATOM 748 C ASP A 54 10.961 1.313 -3.723 1.00 0.00 C ATOM 749 O ASP A 54 11.228 0.127 -3.707 1.00 0.00 O ATOM 750 CB ASP A 54 12.031 2.791 -5.428 1.00 0.00 C ATOM 751 CG ASP A 54 13.189 3.752 -5.697 1.00 0.00 C ATOM 752 OD1 ASP A 54 14.292 3.276 -5.913 1.00 0.00 O ATOM 753 OD2 ASP A 54 12.955 4.950 -5.680 1.00 0.00 O ATOM 0 H ASP A 54 14.098 1.934 -4.335 1.00 0.00 H new ATOM 0 HA ASP A 54 11.849 3.234 -3.324 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.117 1.914 -6.069 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.083 3.271 -5.670 1.00 0.00 H new ATOM 758 N ASP A 55 9.740 1.737 -3.542 1.00 0.00 N ATOM 759 CA ASP A 55 8.634 0.764 -3.314 1.00 0.00 C ATOM 760 C ASP A 55 7.581 0.940 -4.413 1.00 0.00 C ATOM 761 O ASP A 55 6.922 1.957 -4.501 1.00 0.00 O ATOM 762 CB ASP A 55 8.011 1.021 -1.940 1.00 0.00 C ATOM 763 CG ASP A 55 8.576 0.022 -0.928 1.00 0.00 C ATOM 764 OD1 ASP A 55 9.735 -0.334 -1.060 1.00 0.00 O ATOM 765 OD2 ASP A 55 7.839 -0.371 -0.038 1.00 0.00 O ATOM 0 H ASP A 55 9.460 2.718 -3.542 1.00 0.00 H new ATOM 0 HA ASP A 55 9.018 -0.256 -3.344 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.223 2.040 -1.618 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.927 0.924 -1.997 1.00 0.00 H new ATOM 770 N ARG A 56 7.438 -0.038 -5.267 1.00 0.00 N ATOM 771 CA ARG A 56 6.454 0.065 -6.386 1.00 0.00 C ATOM 772 C ARG A 56 5.184 -0.723 -6.065 1.00 0.00 C ATOM 773 O ARG A 56 5.234 -1.868 -5.662 1.00 0.00 O ATOM 774 CB ARG A 56 7.093 -0.518 -7.646 1.00 0.00 C ATOM 775 CG ARG A 56 7.041 0.510 -8.776 1.00 0.00 C ATOM 776 CD ARG A 56 7.943 1.707 -8.454 1.00 0.00 C ATOM 777 NE ARG A 56 8.944 1.333 -7.412 1.00 0.00 N ATOM 778 CZ ARG A 56 9.984 0.612 -7.733 1.00 0.00 C ATOM 779 NH1 ARG A 56 10.742 0.967 -8.734 1.00 0.00 N ATOM 780 NH2 ARG A 56 10.266 -0.464 -7.051 1.00 0.00 N ATOM 0 H ARG A 56 7.965 -0.911 -5.238 1.00 0.00 H new ATOM 0 HA ARG A 56 6.187 1.112 -6.532 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.127 -0.798 -7.444 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.569 -1.426 -7.944 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.359 0.048 -9.711 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.015 0.849 -8.921 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.455 2.039 -9.357 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.338 2.544 -8.104 1.00 0.00 H new ATOM 0 HE ARG A 56 8.815 1.641 -6.448 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.522 1.809 -9.267 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.554 0.403 -8.984 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.674 -0.741 -6.268 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.078 -1.028 -7.301 1.00 0.00 H new ATOM 794 N CYS A 57 4.038 -0.125 -6.269 1.00 0.00 N ATOM 795 CA CYS A 57 2.766 -0.853 -6.006 1.00 0.00 C ATOM 796 C CYS A 57 2.491 -1.773 -7.189 1.00 0.00 C ATOM 797 O CYS A 57 3.024 -1.578 -8.266 1.00 0.00 O ATOM 798 CB CYS A 57 1.610 0.137 -5.864 1.00 0.00 C ATOM 799 SG CYS A 57 2.071 1.451 -4.713 1.00 0.00 S ATOM 0 H CYS A 57 3.931 0.832 -6.605 1.00 0.00 H new ATOM 0 HA CYS A 57 2.855 -1.425 -5.082 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.362 0.563 -6.836 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.719 -0.378 -5.505 1.00 0.00 H new ATOM 804 N THR A 58 1.667 -2.773 -6.997 1.00 0.00 N ATOM 805 CA THR A 58 1.357 -3.717 -8.109 1.00 0.00 C ATOM 806 C THR A 58 0.180 -3.193 -8.934 1.00 0.00 C ATOM 807 O THR A 58 -0.158 -3.746 -9.963 1.00 0.00 O ATOM 808 CB THR A 58 0.996 -5.087 -7.528 1.00 0.00 C ATOM 809 OG1 THR A 58 -0.276 -5.012 -6.900 1.00 0.00 O ATOM 810 CG2 THR A 58 2.051 -5.504 -6.503 1.00 0.00 C ATOM 0 H THR A 58 1.196 -2.975 -6.115 1.00 0.00 H new ATOM 0 HA THR A 58 2.232 -3.806 -8.752 1.00 0.00 H new ATOM 0 HB THR A 58 0.963 -5.825 -8.330 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.158 -4.922 -5.931 1.00 0.00 H new ATOM 0 HG21 THR A 58 1.792 -6.479 -6.091 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.026 -5.562 -6.987 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.088 -4.769 -5.699 1.00 0.00 H new ATOM 818 N GLY A 59 -0.450 -2.139 -8.499 1.00 0.00 N ATOM 819 CA GLY A 59 -1.604 -1.597 -9.271 1.00 0.00 C ATOM 820 C GLY A 59 -2.907 -2.155 -8.695 1.00 0.00 C ATOM 821 O GLY A 59 -3.963 -1.573 -8.841 1.00 0.00 O ATOM 0 H GLY A 59 -0.218 -1.630 -7.646 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.609 -0.508 -9.223 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.512 -1.869 -10.323 1.00 0.00 H new ATOM 825 N GLN A 60 -2.840 -3.279 -8.039 1.00 0.00 N ATOM 826 CA GLN A 60 -4.073 -3.868 -7.450 1.00 0.00 C ATOM 827 C GLN A 60 -3.973 -3.812 -5.926 1.00 0.00 C ATOM 828 O GLN A 60 -4.948 -3.988 -5.222 1.00 0.00 O ATOM 829 CB GLN A 60 -4.214 -5.323 -7.901 1.00 0.00 C ATOM 830 CG GLN A 60 -2.829 -5.966 -7.996 1.00 0.00 C ATOM 831 CD GLN A 60 -2.978 -7.479 -8.169 1.00 0.00 C ATOM 832 OE1 GLN A 60 -4.008 -8.040 -7.849 1.00 0.00 O ATOM 833 NE2 GLN A 60 -1.988 -8.167 -8.665 1.00 0.00 N ATOM 0 H GLN A 60 -1.986 -3.815 -7.886 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.944 -3.304 -7.783 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.835 -5.875 -7.195 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.714 -5.368 -8.868 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -2.279 -5.546 -8.838 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.253 -5.747 -7.097 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -1.124 -7.696 -8.933 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.078 -9.176 -8.785 1.00 0.00 H new ATOM 842 N SER A 61 -2.800 -3.564 -5.410 1.00 0.00 N ATOM 843 CA SER A 61 -2.637 -3.492 -3.930 1.00 0.00 C ATOM 844 C SER A 61 -2.808 -2.044 -3.467 1.00 0.00 C ATOM 845 O SER A 61 -2.090 -1.159 -3.888 1.00 0.00 O ATOM 846 CB SER A 61 -1.242 -3.990 -3.548 1.00 0.00 C ATOM 847 OG SER A 61 -0.771 -4.881 -4.550 1.00 0.00 O ATOM 0 H SER A 61 -1.948 -3.408 -5.949 1.00 0.00 H new ATOM 0 HA SER A 61 -3.390 -4.116 -3.450 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.558 -3.147 -3.444 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.275 -4.495 -2.583 1.00 0.00 H new ATOM 0 HG SER A 61 0.080 -5.274 -4.264 1.00 0.00 H new ATOM 853 N ALA A 62 -3.754 -1.794 -2.603 1.00 0.00 N ATOM 854 CA ALA A 62 -3.969 -0.402 -2.114 1.00 0.00 C ATOM 855 C ALA A 62 -2.769 0.032 -1.274 1.00 0.00 C ATOM 856 O ALA A 62 -2.134 1.030 -1.549 1.00 0.00 O ATOM 857 CB ALA A 62 -5.234 -0.355 -1.257 1.00 0.00 C ATOM 0 H ALA A 62 -4.387 -2.493 -2.215 1.00 0.00 H new ATOM 0 HA ALA A 62 -4.080 0.271 -2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.393 0.662 -0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -6.090 -0.667 -1.855 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -5.122 -1.026 -0.406 1.00 0.00 H new ATOM 863 N ASP A 63 -2.450 -0.712 -0.252 1.00 0.00 N ATOM 864 CA ASP A 63 -1.289 -0.343 0.600 1.00 0.00 C ATOM 865 C ASP A 63 0.000 -0.791 -0.089 1.00 0.00 C ATOM 866 O ASP A 63 -0.027 -1.358 -1.164 1.00 0.00 O ATOM 867 CB ASP A 63 -1.411 -1.036 1.959 1.00 0.00 C ATOM 868 CG ASP A 63 -2.790 -0.748 2.554 1.00 0.00 C ATOM 869 OD1 ASP A 63 -3.306 0.330 2.308 1.00 0.00 O ATOM 870 OD2 ASP A 63 -3.307 -1.610 3.245 1.00 0.00 O ATOM 0 H ASP A 63 -2.944 -1.559 0.029 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.270 0.737 0.748 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.269 -2.111 1.846 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.631 -0.681 2.632 1.00 0.00 H new ATOM 875 N CYS A 64 1.128 -0.544 0.514 1.00 0.00 N ATOM 876 CA CYS A 64 2.409 -0.961 -0.118 1.00 0.00 C ATOM 877 C CYS A 64 3.193 -1.846 0.843 1.00 0.00 C ATOM 878 O CYS A 64 3.338 -1.526 2.006 1.00 0.00 O ATOM 879 CB CYS A 64 3.237 0.271 -0.476 1.00 0.00 C ATOM 880 SG CYS A 64 4.642 -0.228 -1.500 1.00 0.00 S ATOM 0 H CYS A 64 1.218 -0.073 1.414 1.00 0.00 H new ATOM 0 HA CYS A 64 2.192 -1.522 -1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.621 0.994 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.590 0.762 0.431 1.00 0.00 H new ATOM 885 N PRO A 65 3.673 -2.943 0.320 1.00 0.00 N ATOM 886 CA PRO A 65 4.447 -3.913 1.097 1.00 0.00 C ATOM 887 C PRO A 65 5.898 -3.440 1.240 1.00 0.00 C ATOM 888 O PRO A 65 6.250 -2.357 0.816 1.00 0.00 O ATOM 889 CB PRO A 65 4.365 -5.183 0.251 1.00 0.00 C ATOM 890 CG PRO A 65 4.045 -4.744 -1.194 1.00 0.00 C ATOM 891 CD PRO A 65 3.488 -3.319 -1.101 1.00 0.00 C ATOM 0 HA PRO A 65 4.074 -4.056 2.111 1.00 0.00 H new ATOM 0 HB2 PRO A 65 5.306 -5.732 0.288 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.592 -5.850 0.631 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.940 -4.771 -1.815 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.319 -5.416 -1.652 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.023 -2.639 -1.765 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.437 -3.284 -1.388 1.00 0.00 H new ATOM 899 N ARG A 66 6.740 -4.238 1.835 1.00 0.00 N ATOM 900 CA ARG A 66 8.163 -3.824 2.000 1.00 0.00 C ATOM 901 C ARG A 66 9.080 -4.897 1.411 1.00 0.00 C ATOM 902 O ARG A 66 8.837 -6.079 1.545 1.00 0.00 O ATOM 903 CB ARG A 66 8.474 -3.646 3.488 1.00 0.00 C ATOM 904 CG ARG A 66 8.377 -4.996 4.198 1.00 0.00 C ATOM 905 CD ARG A 66 7.381 -4.894 5.354 1.00 0.00 C ATOM 906 NE ARG A 66 7.263 -6.219 6.026 1.00 0.00 N ATOM 907 CZ ARG A 66 6.096 -6.793 6.136 1.00 0.00 C ATOM 908 NH1 ARG A 66 5.177 -6.264 6.896 1.00 0.00 N ATOM 909 NH2 ARG A 66 5.848 -7.897 5.485 1.00 0.00 N ATOM 0 H ARG A 66 6.506 -5.156 2.213 1.00 0.00 H new ATOM 0 HA ARG A 66 8.329 -2.881 1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.473 -3.229 3.613 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.775 -2.938 3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.058 -5.766 3.496 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.356 -5.293 4.573 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.712 -4.140 6.068 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.407 -4.575 4.982 1.00 0.00 H new ATOM 0 HE ARG A 66 8.094 -6.677 6.400 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.370 -5.401 7.405 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.265 -6.713 6.981 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.566 -8.311 4.891 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.936 -8.346 5.571 1.00 0.00 H new ATOM 923 N TYR A 67 10.135 -4.493 0.756 1.00 0.00 N ATOM 924 CA TYR A 67 11.068 -5.487 0.156 1.00 0.00 C ATOM 925 C TYR A 67 12.243 -5.726 1.107 1.00 0.00 C ATOM 926 O TYR A 67 13.377 -5.419 0.796 1.00 0.00 O ATOM 927 CB TYR A 67 11.599 -4.949 -1.175 1.00 0.00 C ATOM 928 CG TYR A 67 10.728 -5.442 -2.307 1.00 0.00 C ATOM 929 CD1 TYR A 67 10.984 -6.686 -2.896 1.00 0.00 C ATOM 930 CD2 TYR A 67 9.667 -4.654 -2.771 1.00 0.00 C ATOM 931 CE1 TYR A 67 10.181 -7.143 -3.948 1.00 0.00 C ATOM 932 CE2 TYR A 67 8.863 -5.111 -3.824 1.00 0.00 C ATOM 933 CZ TYR A 67 9.121 -6.355 -4.411 1.00 0.00 C ATOM 934 OH TYR A 67 8.329 -6.805 -5.449 1.00 0.00 O ATOM 0 H TYR A 67 10.390 -3.516 0.611 1.00 0.00 H new ATOM 0 HA TYR A 67 10.538 -6.424 -0.012 1.00 0.00 H new ATOM 0 HB2 TYR A 67 11.610 -3.859 -1.160 1.00 0.00 H new ATOM 0 HB3 TYR A 67 12.628 -5.276 -1.326 1.00 0.00 H new ATOM 0 HD1 TYR A 67 11.802 -7.294 -2.538 1.00 0.00 H new ATOM 0 HD2 TYR A 67 9.469 -3.694 -2.317 1.00 0.00 H new ATOM 0 HE1 TYR A 67 10.379 -8.103 -4.402 1.00 0.00 H new ATOM 0 HE2 TYR A 67 8.045 -4.504 -4.182 1.00 0.00 H new ATOM 0 HH TYR A 67 7.639 -6.138 -5.647 1.00 0.00 H new ATOM 944 N HIS A 68 11.985 -6.273 2.265 1.00 0.00 N ATOM 945 CA HIS A 68 13.092 -6.530 3.229 1.00 0.00 C ATOM 946 C HIS A 68 13.580 -5.202 3.811 1.00 0.00 C ATOM 947 O HIS A 68 14.304 -5.239 4.793 1.00 0.00 O ATOM 948 CB HIS A 68 14.249 -7.224 2.507 1.00 0.00 C ATOM 949 CG HIS A 68 13.707 -8.302 1.609 1.00 0.00 C ATOM 950 ND1 HIS A 68 14.310 -8.633 0.405 1.00 0.00 N ATOM 951 CD2 HIS A 68 12.619 -9.132 1.723 1.00 0.00 C ATOM 952 CE1 HIS A 68 13.588 -9.623 -0.151 1.00 0.00 C ATOM 953 NE2 HIS A 68 12.546 -9.965 0.611 1.00 0.00 N ATOM 954 OXT HIS A 68 13.224 -4.171 3.266 1.00 0.00 O ATOM 0 H HIS A 68 11.057 -6.552 2.584 1.00 0.00 H new ATOM 0 HA HIS A 68 12.730 -7.170 4.034 1.00 0.00 H new ATOM 0 HB2 HIS A 68 14.814 -6.498 1.922 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.939 -7.654 3.233 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.925 -9.137 2.551 1.00 0.00 H new ATOM 0 HE1 HIS A 68 13.823 -10.085 -1.099 1.00 0.00 H new ATOM 0 HE2 HIS A 68 11.847 -10.683 0.419 1.00 0.00 H new TER 962 HIS A 68