USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 512 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 56 LYS NZ :NH3+ -125:sc= 0.85 (180deg=-0.0365) USER MOD Set 1.2: A 60 HIS : no HD1:sc= -1.29 X(o=-0.44,f=-0.4) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.384 K(o=-0.38,f=-2.9!) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.0446 K(o=0.045,f=-0.55) USER MOD Single : A 14 ASN : amide:sc=-0.00677 K(o=-0.0068,f=-0.57) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 22 TYR OH : rot -30:sc= -0.716 USER MOD Single : A 23 MET CE :methyl -127:sc= 0 (180deg=-0.105) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -8.8! C(o=-8.8!,f=-4.6!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.174 USER MOD Single : A 32 HIS : no HD1:sc= -0.458 X(o=-0.46,f=-0.046) USER MOD Single : A 38 MET CE :methyl -160:sc= 0 (180deg=-0.466) USER MOD Single : A 39 SER OG : rot 180:sc= -0.304 USER MOD Single : A 43 ASN : amide:sc= 0.821 K(o=0.82,f=-1.6!) USER MOD Single : A 45 GLN : amide:sc= 1.43 K(o=1.4,f=-0.57) USER MOD Single : A 50 SER OG : rot 31:sc= 0.143 USER MOD Single : A 53 THR OG1 : rot -38:sc= 1.16 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -170:sc=-0.000253 (180deg=-0.16) USER MOD Single : A 64 LYS NZ :NH3+ -172:sc= 1.19 (180deg=1.06) USER MOD Single : A 68 SER OG : rot -172:sc= 1.72 USER MOD Single : A 71 GLN : amide:sc= -0.074 X(o=-0.074,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -4.665 0.404 -9.439 1.00 0.00 N ATOM 74 CA PRO A 6 -3.335 0.301 -8.868 1.00 0.00 C ATOM 75 C PRO A 6 -2.758 -1.079 -9.176 1.00 0.00 C ATOM 76 O PRO A 6 -1.545 -1.225 -9.336 1.00 0.00 O ATOM 77 CB PRO A 6 -3.533 0.508 -7.365 1.00 0.00 C ATOM 78 CG PRO A 6 -4.957 0.008 -7.121 1.00 0.00 C ATOM 79 CD PRO A 6 -5.688 0.392 -8.408 1.00 0.00 C ATOM 0 HA PRO A 6 -2.635 1.032 -9.274 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.804 -0.056 -6.783 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.422 1.556 -7.086 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.982 -1.068 -6.950 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.405 0.480 -6.247 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.475 -0.325 -8.643 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.164 1.368 -8.314 1.00 0.00 H new ATOM 87 N LYS A 7 -3.633 -2.090 -9.260 1.00 0.00 N ATOM 88 CA LYS A 7 -3.238 -3.443 -9.621 1.00 0.00 C ATOM 89 C LYS A 7 -2.499 -3.418 -10.953 1.00 0.00 C ATOM 90 O LYS A 7 -1.475 -4.071 -11.115 1.00 0.00 O ATOM 91 CB LYS A 7 -4.485 -4.325 -9.759 1.00 0.00 C ATOM 92 CG LYS A 7 -5.358 -4.352 -8.502 1.00 0.00 C ATOM 93 CD LYS A 7 -6.588 -5.219 -8.784 1.00 0.00 C ATOM 94 CE LYS A 7 -7.555 -5.197 -7.602 1.00 0.00 C ATOM 95 NZ LYS A 7 -8.762 -6.000 -7.882 1.00 0.00 N1+ ATOM 0 H LYS A 7 -4.631 -1.985 -9.078 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.588 -3.846 -8.844 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.082 -3.967 -10.598 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.176 -5.342 -9.998 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.796 -4.754 -7.659 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.661 -3.341 -8.230 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.094 -4.858 -9.679 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.277 -6.244 -8.985 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.056 -5.584 -6.714 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.842 -4.169 -7.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.400 -5.966 -7.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.250 -5.614 -8.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.488 -6.986 -8.067 1.00 0.00 H new ATOM 109 N ASN A 8 -3.030 -2.654 -11.906 1.00 0.00 N ATOM 110 CA ASN A 8 -2.469 -2.518 -13.242 1.00 0.00 C ATOM 111 C ASN A 8 -1.002 -2.074 -13.185 1.00 0.00 C ATOM 112 O ASN A 8 -0.143 -2.755 -13.739 1.00 0.00 O ATOM 113 CB ASN A 8 -3.331 -1.534 -14.037 1.00 0.00 C ATOM 114 CG ASN A 8 -2.983 -1.513 -15.520 1.00 0.00 C ATOM 115 OD1 ASN A 8 -1.825 -1.649 -15.905 1.00 0.00 O ATOM 116 ND2 ASN A 8 -3.991 -1.342 -16.368 1.00 0.00 N ATOM 0 H ASN A 8 -3.877 -2.104 -11.765 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.478 -3.485 -13.744 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.382 -1.799 -13.918 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.207 -0.533 -13.625 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.814 -1.321 -17.372 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.942 -1.232 -16.015 1.00 0.00 H new ATOM 123 N ALA A 9 -0.710 -0.946 -12.523 1.00 0.00 N ATOM 124 CA ALA A 9 0.664 -0.474 -12.382 1.00 0.00 C ATOM 125 C ALA A 9 1.536 -1.556 -11.757 1.00 0.00 C ATOM 126 O ALA A 9 2.610 -1.864 -12.266 1.00 0.00 O ATOM 127 CB ALA A 9 0.696 0.790 -11.517 1.00 0.00 C ATOM 0 H ALA A 9 -1.408 -0.349 -12.080 1.00 0.00 H new ATOM 0 HA ALA A 9 1.056 -0.239 -13.371 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.725 1.136 -11.416 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.096 1.568 -11.988 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.290 0.566 -10.530 1.00 0.00 H new ATOM 133 N LEU A 10 1.063 -2.128 -10.645 1.00 0.00 N ATOM 134 CA LEU A 10 1.774 -3.165 -9.921 1.00 0.00 C ATOM 135 C LEU A 10 2.120 -4.367 -10.806 1.00 0.00 C ATOM 136 O LEU A 10 3.283 -4.762 -10.879 1.00 0.00 O ATOM 137 CB LEU A 10 0.946 -3.522 -8.688 1.00 0.00 C ATOM 138 CG LEU A 10 1.100 -2.356 -7.697 1.00 0.00 C ATOM 139 CD1 LEU A 10 -0.008 -2.267 -6.659 1.00 0.00 C ATOM 140 CD2 LEU A 10 2.429 -2.486 -6.954 1.00 0.00 C ATOM 0 H LEU A 10 0.168 -1.876 -10.226 1.00 0.00 H new ATOM 0 HA LEU A 10 2.748 -2.799 -9.596 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.101 -3.667 -8.954 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.295 -4.455 -8.245 1.00 0.00 H new ATOM 0 HG LEU A 10 1.053 -1.451 -8.302 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.177 -1.418 -6.001 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.967 -2.135 -7.161 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.030 -3.184 -6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.536 -1.659 -6.252 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.450 -3.429 -6.409 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.250 -2.463 -7.670 1.00 0.00 H new ATOM 152 N MET A 11 1.121 -4.944 -11.479 1.00 0.00 N ATOM 153 CA MET A 11 1.331 -6.049 -12.406 1.00 0.00 C ATOM 154 C MET A 11 2.339 -5.680 -13.485 1.00 0.00 C ATOM 155 O MET A 11 3.247 -6.452 -13.781 1.00 0.00 O ATOM 156 CB MET A 11 0.008 -6.445 -13.064 1.00 0.00 C ATOM 157 CG MET A 11 -0.961 -7.009 -12.029 1.00 0.00 C ATOM 158 SD MET A 11 -0.388 -8.503 -11.199 1.00 0.00 S ATOM 159 CE MET A 11 -1.545 -8.434 -9.810 1.00 0.00 C ATOM 0 H MET A 11 0.146 -4.656 -11.394 1.00 0.00 H new ATOM 0 HA MET A 11 1.724 -6.890 -11.835 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.436 -5.577 -13.550 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.190 -7.187 -13.841 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.155 -6.244 -11.278 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.911 -7.223 -12.519 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.370 -9.282 -9.148 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.395 -7.506 -9.258 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.567 -8.472 -10.186 1.00 0.00 H new ATOM 169 N GLN A 12 2.178 -4.494 -14.077 1.00 0.00 N ATOM 170 CA GLN A 12 3.050 -4.032 -15.132 1.00 0.00 C ATOM 171 C GLN A 12 4.509 -4.033 -14.682 1.00 0.00 C ATOM 172 O GLN A 12 5.381 -4.531 -15.391 1.00 0.00 O ATOM 173 CB GLN A 12 2.569 -2.659 -15.597 1.00 0.00 C ATOM 174 CG GLN A 12 3.337 -2.247 -16.843 1.00 0.00 C ATOM 175 CD GLN A 12 3.174 -3.255 -17.975 1.00 0.00 C ATOM 176 OE1 GLN A 12 2.058 -3.580 -18.369 1.00 0.00 O ATOM 177 NE2 GLN A 12 4.285 -3.760 -18.505 1.00 0.00 N ATOM 0 H GLN A 12 1.438 -3.837 -13.831 1.00 0.00 H new ATOM 0 HA GLN A 12 3.006 -4.714 -15.981 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.500 -2.689 -15.809 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.716 -1.923 -14.806 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.990 -1.269 -17.176 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.394 -2.144 -16.599 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.197 -3.467 -18.153 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.225 -4.440 -19.263 1.00 0.00 H new ATOM 186 N LEU A 13 4.780 -3.474 -13.499 1.00 0.00 N ATOM 187 CA LEU A 13 6.101 -3.529 -12.909 1.00 0.00 C ATOM 188 C LEU A 13 6.575 -4.972 -12.779 1.00 0.00 C ATOM 189 O LEU A 13 7.707 -5.287 -13.139 1.00 0.00 O ATOM 190 CB LEU A 13 6.122 -2.811 -11.559 1.00 0.00 C ATOM 191 CG LEU A 13 7.528 -2.858 -10.948 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.582 -2.272 -11.890 1.00 0.00 C ATOM 193 CD2 LEU A 13 7.537 -2.051 -9.660 1.00 0.00 C ATOM 0 H LEU A 13 4.090 -2.977 -12.935 1.00 0.00 H new ATOM 0 HA LEU A 13 6.795 -3.011 -13.571 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.809 -1.775 -11.687 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.408 -3.278 -10.881 1.00 0.00 H new ATOM 0 HG LEU A 13 7.774 -3.904 -10.764 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.563 -2.325 -11.417 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.596 -2.841 -12.820 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.339 -1.231 -12.105 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.534 -2.080 -9.220 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.265 -1.018 -9.876 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.818 -2.476 -8.959 1.00 0.00 H new ATOM 205 N ASN A 14 5.715 -5.857 -12.261 1.00 0.00 N ATOM 206 CA ASN A 14 6.070 -7.257 -12.117 1.00 0.00 C ATOM 207 C ASN A 14 6.504 -7.838 -13.463 1.00 0.00 C ATOM 208 O ASN A 14 7.449 -8.621 -13.528 1.00 0.00 O ATOM 209 CB ASN A 14 4.904 -8.033 -11.507 1.00 0.00 C ATOM 210 CG ASN A 14 5.307 -9.461 -11.175 1.00 0.00 C ATOM 211 OD1 ASN A 14 6.387 -9.694 -10.636 1.00 0.00 O ATOM 212 ND2 ASN A 14 4.444 -10.422 -11.495 1.00 0.00 N ATOM 0 H ASN A 14 4.776 -5.622 -11.939 1.00 0.00 H new ATOM 0 HA ASN A 14 6.918 -7.347 -11.438 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.562 -7.529 -10.603 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.066 -8.042 -12.203 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.668 -11.396 -11.294 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.558 -10.184 -11.942 1.00 0.00 H new ATOM 219 N GLU A 15 5.808 -7.456 -14.539 1.00 0.00 N ATOM 220 CA GLU A 15 6.189 -7.813 -15.894 1.00 0.00 C ATOM 221 C GLU A 15 7.615 -7.371 -16.213 1.00 0.00 C ATOM 222 O GLU A 15 8.507 -8.202 -16.382 1.00 0.00 O ATOM 223 CB GLU A 15 5.180 -7.221 -16.878 1.00 0.00 C ATOM 224 CG GLU A 15 5.262 -7.919 -18.236 1.00 0.00 C ATOM 225 CD GLU A 15 4.235 -7.335 -19.204 1.00 0.00 C ATOM 226 OE1 GLU A 15 4.556 -6.304 -19.838 1.00 0.00 O ATOM 227 OE2 GLU A 15 3.137 -7.926 -19.301 1.00 0.00 O1- ATOM 0 H GLU A 15 4.962 -6.888 -14.486 1.00 0.00 H new ATOM 0 HA GLU A 15 6.175 -8.899 -15.989 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.172 -7.321 -16.475 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.370 -6.155 -17.001 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.264 -7.806 -18.649 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.087 -8.988 -18.113 1.00 0.00 H new ATOM 296 N LEU A 20 14.016 -5.732 -9.878 1.00 0.00 N ATOM 297 CA LEU A 20 13.968 -4.404 -9.279 1.00 0.00 C ATOM 298 C LEU A 20 13.985 -4.396 -7.752 1.00 0.00 C ATOM 299 O LEU A 20 13.855 -5.439 -7.114 1.00 0.00 O ATOM 300 CB LEU A 20 12.788 -3.617 -9.862 1.00 0.00 C ATOM 301 CG LEU A 20 11.416 -3.643 -9.165 1.00 0.00 C ATOM 302 CD1 LEU A 20 10.875 -5.030 -8.858 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.419 -2.837 -7.872 1.00 0.00 C ATOM 0 HA LEU A 20 14.897 -3.901 -9.546 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.097 -2.574 -9.927 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.638 -3.969 -10.883 1.00 0.00 H new ATOM 0 HG LEU A 20 10.753 -3.191 -9.902 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.905 -4.942 -8.368 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.763 -5.590 -9.786 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.568 -5.553 -8.200 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.431 -2.882 -7.413 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.157 -3.252 -7.186 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.670 -1.799 -8.091 1.00 0.00 H new ATOM 315 N GLN A 21 14.145 -3.200 -7.171 1.00 0.00 N ATOM 316 CA GLN A 21 14.194 -3.053 -5.727 1.00 0.00 C ATOM 317 C GLN A 21 13.322 -1.898 -5.230 1.00 0.00 C ATOM 318 O GLN A 21 13.340 -0.811 -5.805 1.00 0.00 O ATOM 319 CB GLN A 21 15.648 -2.832 -5.295 1.00 0.00 C ATOM 320 CG GLN A 21 16.602 -3.725 -6.093 1.00 0.00 C ATOM 321 CD GLN A 21 17.973 -3.845 -5.436 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.348 -3.030 -4.598 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.737 -4.867 -5.813 1.00 0.00 N ATOM 0 H GLN A 21 14.242 -2.325 -7.687 1.00 0.00 H new ATOM 0 HA GLN A 21 13.799 -3.967 -5.283 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.918 -1.786 -5.439 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.751 -3.044 -4.231 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.164 -4.718 -6.197 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.718 -3.321 -7.098 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.397 -5.527 -6.512 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.663 -4.990 -5.403 1.00 0.00 H new ATOM 332 N TYR A 22 12.560 -2.142 -4.158 1.00 0.00 N ATOM 333 CA TYR A 22 11.772 -1.118 -3.477 1.00 0.00 C ATOM 334 C TYR A 22 12.490 -0.759 -2.177 1.00 0.00 C ATOM 335 O TYR A 22 12.934 -1.643 -1.443 1.00 0.00 O ATOM 336 CB TYR A 22 10.381 -1.656 -3.116 1.00 0.00 C ATOM 337 CG TYR A 22 9.300 -1.567 -4.166 1.00 0.00 C ATOM 338 CD1 TYR A 22 8.470 -0.433 -4.259 1.00 0.00 C ATOM 339 CD2 TYR A 22 9.114 -2.641 -5.047 1.00 0.00 C ATOM 340 CE1 TYR A 22 7.455 -0.397 -5.228 1.00 0.00 C ATOM 341 CE2 TYR A 22 8.074 -2.623 -5.985 1.00 0.00 C ATOM 342 CZ TYR A 22 7.225 -1.503 -6.060 1.00 0.00 C ATOM 343 OH TYR A 22 6.178 -1.488 -6.929 1.00 0.00 O ATOM 0 H TYR A 22 12.475 -3.067 -3.737 1.00 0.00 H new ATOM 0 HA TYR A 22 11.663 -0.254 -4.133 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.489 -2.703 -2.834 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.034 -1.122 -2.231 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.613 0.403 -3.590 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.779 -3.491 -5.002 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.846 0.489 -5.334 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.924 -3.463 -6.647 1.00 0.00 H new ATOM 0 HH TYR A 22 5.454 -0.941 -6.559 1.00 0.00 H new ATOM 353 N MET A 23 12.595 0.538 -1.891 1.00 0.00 N ATOM 354 CA MET A 23 13.184 1.045 -0.660 1.00 0.00 C ATOM 355 C MET A 23 12.304 2.164 -0.095 1.00 0.00 C ATOM 356 O MET A 23 11.751 2.959 -0.852 1.00 0.00 O ATOM 357 CB MET A 23 14.643 1.453 -0.885 1.00 0.00 C ATOM 358 CG MET A 23 14.811 2.545 -1.939 1.00 0.00 C ATOM 359 SD MET A 23 16.526 2.845 -2.437 1.00 0.00 S ATOM 360 CE MET A 23 16.779 1.392 -3.491 1.00 0.00 C ATOM 0 H MET A 23 12.268 1.273 -2.518 1.00 0.00 H new ATOM 0 HA MET A 23 13.216 0.260 0.095 1.00 0.00 H new ATOM 0 HB2 MET A 23 15.065 1.800 0.058 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.216 0.576 -1.187 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.231 2.274 -2.821 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.390 3.473 -1.553 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.672 0.858 -3.167 1.00 0.00 H new ATOM 0 HE2 MET A 23 15.915 0.732 -3.415 1.00 0.00 H new ATOM 0 HE3 MET A 23 16.903 1.710 -4.526 1.00 0.00 H new ATOM 370 N LEU A 24 12.174 2.234 1.231 1.00 0.00 N ATOM 371 CA LEU A 24 11.254 3.154 1.886 1.00 0.00 C ATOM 372 C LEU A 24 12.049 4.314 2.479 1.00 0.00 C ATOM 373 O LEU A 24 13.089 4.131 3.111 1.00 0.00 O ATOM 374 CB LEU A 24 10.489 2.358 2.947 1.00 0.00 C ATOM 375 CG LEU A 24 9.451 3.132 3.771 1.00 0.00 C ATOM 376 CD1 LEU A 24 10.100 3.926 4.902 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.555 4.063 2.963 1.00 0.00 C ATOM 0 H LEU A 24 12.706 1.652 1.878 1.00 0.00 H new ATOM 0 HA LEU A 24 10.535 3.585 1.190 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.982 1.530 2.452 1.00 0.00 H new ATOM 0 HB3 LEU A 24 11.214 1.923 3.635 1.00 0.00 H new ATOM 0 HG LEU A 24 8.810 2.350 4.178 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.331 4.459 5.460 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.626 3.244 5.570 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.807 4.643 4.484 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.855 4.565 3.631 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.168 4.807 2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.000 3.484 2.225 1.00 0.00 H new ATOM 389 N LEU A 25 11.522 5.518 2.251 1.00 0.00 N ATOM 390 CA LEU A 25 12.060 6.803 2.647 1.00 0.00 C ATOM 391 C LEU A 25 10.898 7.549 3.290 1.00 0.00 C ATOM 392 O LEU A 25 9.844 6.950 3.495 1.00 0.00 O ATOM 393 CB LEU A 25 12.655 7.521 1.423 1.00 0.00 C ATOM 394 CG LEU A 25 13.775 6.729 0.741 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.211 7.463 -0.520 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.983 6.582 1.662 1.00 0.00 C ATOM 0 H LEU A 25 10.641 5.618 1.746 1.00 0.00 H new ATOM 0 HA LEU A 25 12.882 6.727 3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.861 7.710 0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 25 13.042 8.492 1.733 1.00 0.00 H new ATOM 0 HG LEU A 25 13.394 5.737 0.499 1.00 0.00 H new ATOM 0 HD11 LEU A 25 15.008 6.903 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.363 7.556 -1.199 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.574 8.456 -0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.762 6.016 1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.364 7.569 1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.687 6.056 2.569 1.00 0.00 H new ATOM 408 N SER A 26 11.095 8.834 3.607 1.00 0.00 N ATOM 409 CA SER A 26 10.312 9.623 4.560 1.00 0.00 C ATOM 410 C SER A 26 8.975 9.051 4.949 1.00 0.00 C ATOM 411 O SER A 26 8.186 8.578 4.143 1.00 0.00 O ATOM 412 CB SER A 26 9.901 10.924 3.931 1.00 0.00 C ATOM 413 OG SER A 26 9.683 11.918 4.908 1.00 0.00 O ATOM 0 H SER A 26 11.845 9.379 3.182 1.00 0.00 H new ATOM 0 HA SER A 26 10.978 9.679 5.421 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.674 11.256 3.238 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.991 10.778 3.348 1.00 0.00 H new ATOM 0 HG SER A 26 9.418 12.754 4.471 1.00 0.00 H new ATOM 419 N GLN A 27 8.767 9.127 6.246 1.00 0.00 N ATOM 420 CA GLN A 27 7.766 8.410 6.967 1.00 0.00 C ATOM 421 C GLN A 27 7.550 9.210 8.244 1.00 0.00 C ATOM 422 O GLN A 27 7.947 8.825 9.342 1.00 0.00 O ATOM 423 CB GLN A 27 8.237 6.969 7.165 1.00 0.00 C ATOM 424 CG GLN A 27 7.641 6.233 8.371 1.00 0.00 C ATOM 425 CD GLN A 27 6.225 6.661 8.755 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.864 6.620 9.925 1.00 0.00 O ATOM 427 NE2 GLN A 27 5.411 7.074 7.788 1.00 0.00 N ATOM 0 H GLN A 27 9.329 9.728 6.849 1.00 0.00 H new ATOM 0 HA GLN A 27 6.808 8.316 6.456 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.001 6.402 6.264 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.322 6.972 7.265 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.636 5.164 8.159 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.295 6.384 9.229 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.738 7.098 6.822 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.460 7.367 8.012 1.00 0.00 H new ATOM 436 N THR A 28 6.900 10.354 8.066 1.00 0.00 N ATOM 437 CA THR A 28 6.727 11.326 9.133 1.00 0.00 C ATOM 438 C THR A 28 5.602 12.302 8.805 1.00 0.00 C ATOM 439 O THR A 28 5.142 12.376 7.667 1.00 0.00 O ATOM 440 CB THR A 28 8.057 12.055 9.361 1.00 0.00 C ATOM 441 OG1 THR A 28 7.910 13.057 10.342 1.00 0.00 O ATOM 442 CG2 THR A 28 8.575 12.686 8.070 1.00 0.00 C ATOM 0 H THR A 28 6.480 10.631 7.179 1.00 0.00 H new ATOM 0 HA THR A 28 6.442 10.813 10.052 1.00 0.00 H new ATOM 0 HB THR A 28 8.780 11.314 9.702 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.768 13.511 10.477 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.519 13.195 8.267 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.731 11.909 7.322 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.846 13.406 7.699 1.00 0.00 H new ATOM 450 N GLY A 29 5.164 13.053 9.816 1.00 0.00 N ATOM 451 CA GLY A 29 4.064 13.995 9.707 1.00 0.00 C ATOM 452 C GLY A 29 3.274 13.982 11.013 1.00 0.00 C ATOM 453 O GLY A 29 3.755 13.465 12.022 1.00 0.00 O ATOM 0 H GLY A 29 5.576 13.018 10.749 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.444 14.997 9.505 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.417 13.725 8.872 1.00 0.00 H new ATOM 457 N PRO A 30 2.061 14.544 11.009 1.00 0.00 N ATOM 458 CA PRO A 30 1.152 14.462 12.137 1.00 0.00 C ATOM 459 C PRO A 30 0.691 13.014 12.287 1.00 0.00 C ATOM 460 O PRO A 30 0.831 12.209 11.367 1.00 0.00 O ATOM 461 CB PRO A 30 -0.009 15.391 11.796 1.00 0.00 C ATOM 462 CG PRO A 30 -0.002 15.417 10.268 1.00 0.00 C ATOM 463 CD PRO A 30 1.481 15.287 9.910 1.00 0.00 C ATOM 0 HA PRO A 30 1.609 14.758 13.081 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.954 15.014 12.187 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.136 16.386 12.216 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.588 14.598 9.851 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.428 16.343 9.881 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.615 14.763 8.963 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.950 16.265 9.802 1.00 0.00 H new ATOM 471 N VAL A 31 0.138 12.676 13.455 1.00 0.00 N ATOM 472 CA VAL A 31 -0.246 11.305 13.763 1.00 0.00 C ATOM 473 C VAL A 31 -1.414 10.816 12.907 1.00 0.00 C ATOM 474 O VAL A 31 -1.780 9.648 12.984 1.00 0.00 O ATOM 475 CB VAL A 31 -0.536 11.179 15.267 1.00 0.00 C ATOM 476 CG1 VAL A 31 -0.694 9.717 15.682 1.00 0.00 C ATOM 477 CG2 VAL A 31 0.640 11.741 16.068 1.00 0.00 C ATOM 0 H VAL A 31 -0.053 13.341 14.204 1.00 0.00 H new ATOM 0 HA VAL A 31 0.589 10.651 13.512 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.457 11.727 15.465 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.898 9.662 16.751 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.521 9.270 15.131 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.225 9.174 15.460 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.431 11.650 17.134 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.544 11.183 15.827 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.784 12.791 15.815 1.00 0.00 H new ATOM 487 N HIS A 32 -2.009 11.686 12.086 1.00 0.00 N ATOM 488 CA HIS A 32 -3.173 11.311 11.301 1.00 0.00 C ATOM 489 C HIS A 32 -3.007 11.593 9.808 1.00 0.00 C ATOM 490 O HIS A 32 -3.882 11.229 9.024 1.00 0.00 O ATOM 491 CB HIS A 32 -4.413 11.978 11.901 1.00 0.00 C ATOM 492 CG HIS A 32 -4.344 13.484 11.944 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.322 14.256 13.109 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.298 14.312 10.857 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.264 15.530 12.691 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.245 15.596 11.347 1.00 0.00 N ATOM 0 H HIS A 32 -1.700 12.649 11.953 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.295 10.229 11.356 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.288 11.682 11.322 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.560 11.603 12.914 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.302 14.016 9.818 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.236 16.388 13.346 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.199 16.449 10.789 1.00 0.00 H new ATOM 504 N ALA A 33 -1.902 12.228 9.397 1.00 0.00 N ATOM 505 CA ALA A 33 -1.546 12.307 7.990 1.00 0.00 C ATOM 506 C ALA A 33 -0.047 12.022 7.833 1.00 0.00 C ATOM 507 O ALA A 33 0.758 12.950 7.791 1.00 0.00 O ATOM 508 CB ALA A 33 -1.938 13.672 7.425 1.00 0.00 C ATOM 0 H ALA A 33 -1.245 12.692 10.025 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.093 11.556 7.420 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.667 13.721 6.370 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.014 13.814 7.530 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.413 14.456 7.971 1.00 0.00 H new ATOM 514 N PRO A 34 0.331 10.741 7.747 1.00 0.00 N ATOM 515 CA PRO A 34 1.706 10.302 7.592 1.00 0.00 C ATOM 516 C PRO A 34 2.163 10.412 6.141 1.00 0.00 C ATOM 517 O PRO A 34 1.426 10.034 5.230 1.00 0.00 O ATOM 518 CB PRO A 34 1.695 8.843 8.038 1.00 0.00 C ATOM 519 CG PRO A 34 0.320 8.364 7.587 1.00 0.00 C ATOM 520 CD PRO A 34 -0.562 9.596 7.804 1.00 0.00 C ATOM 0 HA PRO A 34 2.395 10.914 8.173 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.496 8.271 7.570 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.823 8.748 9.116 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.324 8.050 6.543 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.024 7.513 8.175 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.333 9.664 7.037 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.072 9.546 8.766 1.00 0.00 H new ATOM 528 N LEU A 35 3.374 10.926 5.921 1.00 0.00 N ATOM 529 CA LEU A 35 3.956 10.959 4.587 1.00 0.00 C ATOM 530 C LEU A 35 5.016 9.878 4.478 1.00 0.00 C ATOM 531 O LEU A 35 6.027 9.908 5.187 1.00 0.00 O ATOM 532 CB LEU A 35 4.554 12.341 4.304 1.00 0.00 C ATOM 533 CG LEU A 35 5.349 12.485 3.005 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.774 11.970 3.145 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.671 11.839 1.805 1.00 0.00 C ATOM 0 H LEU A 35 3.966 11.323 6.650 1.00 0.00 H new ATOM 0 HA LEU A 35 3.181 10.771 3.844 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.742 13.068 4.290 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.207 12.608 5.135 1.00 0.00 H new ATOM 0 HG LEU A 35 5.385 13.557 2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.300 12.093 2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.290 12.534 3.922 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.754 10.914 3.415 1.00 0.00 H new ATOM 0 HD21 LEU A 35 5.290 11.979 0.919 1.00 0.00 H new ATOM 0 HD22 LEU A 35 4.540 10.773 1.991 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.697 12.302 1.645 1.00 0.00 H new ATOM 547 N PHE A 36 4.728 8.946 3.564 1.00 0.00 N ATOM 548 CA PHE A 36 5.557 7.805 3.211 1.00 0.00 C ATOM 549 C PHE A 36 6.113 8.066 1.825 1.00 0.00 C ATOM 550 O PHE A 36 5.360 8.486 0.946 1.00 0.00 O ATOM 551 CB PHE A 36 4.719 6.532 3.145 1.00 0.00 C ATOM 552 CG PHE A 36 4.508 5.865 4.477 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.514 6.342 5.343 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.302 4.770 4.844 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.316 5.729 6.583 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.096 4.153 6.085 1.00 0.00 C ATOM 557 CZ PHE A 36 4.098 4.624 6.948 1.00 0.00 C ATOM 0 H PHE A 36 3.862 8.975 3.026 1.00 0.00 H new ATOM 0 HA PHE A 36 6.342 7.677 3.956 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.747 6.772 2.713 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.203 5.826 2.470 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.902 7.183 5.052 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.067 4.404 4.175 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.562 6.106 7.259 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.708 3.312 6.377 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.931 4.135 7.896 1.00 0.00 H new ATOM 567 N VAL A 37 7.407 7.827 1.600 1.00 0.00 N ATOM 568 CA VAL A 37 7.926 7.998 0.251 1.00 0.00 C ATOM 569 C VAL A 37 8.780 6.801 -0.101 1.00 0.00 C ATOM 570 O VAL A 37 9.853 6.602 0.451 1.00 0.00 O ATOM 571 CB VAL A 37 8.635 9.351 0.068 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.629 10.488 0.175 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.662 9.637 1.134 1.00 0.00 C ATOM 0 H VAL A 37 8.084 7.528 2.302 1.00 0.00 H new ATOM 0 HA VAL A 37 7.100 8.035 -0.459 1.00 0.00 H new ATOM 0 HB VAL A 37 9.115 9.289 -0.909 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.142 11.441 0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 37 6.869 10.375 -0.598 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.155 10.463 1.156 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.123 10.606 0.944 1.00 0.00 H new ATOM 0 HG22 VAL A 37 9.179 9.650 2.111 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.428 8.862 1.119 1.00 0.00 H new ATOM 583 N MET A 38 8.289 5.991 -1.035 1.00 0.00 N ATOM 584 CA MET A 38 8.973 4.770 -1.419 1.00 0.00 C ATOM 585 C MET A 38 9.623 5.032 -2.759 1.00 0.00 C ATOM 586 O MET A 38 9.003 5.607 -3.652 1.00 0.00 O ATOM 587 CB MET A 38 7.989 3.605 -1.521 1.00 0.00 C ATOM 588 CG MET A 38 7.472 3.320 -0.116 1.00 0.00 C ATOM 589 SD MET A 38 6.428 1.857 0.079 1.00 0.00 S ATOM 590 CE MET A 38 7.680 0.718 0.715 1.00 0.00 C ATOM 0 H MET A 38 7.418 6.163 -1.538 1.00 0.00 H new ATOM 0 HA MET A 38 9.717 4.496 -0.671 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.165 3.856 -2.189 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.479 2.724 -1.936 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.330 3.218 0.549 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.908 4.189 0.223 1.00 0.00 H new ATOM 0 HE1 MET A 38 7.345 -0.309 0.569 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.618 0.873 0.182 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.833 0.902 1.778 1.00 0.00 H new ATOM 600 N SER A 39 10.873 4.608 -2.903 1.00 0.00 N ATOM 601 CA SER A 39 11.594 4.798 -4.139 1.00 0.00 C ATOM 602 C SER A 39 11.917 3.429 -4.715 1.00 0.00 C ATOM 603 O SER A 39 12.350 2.522 -4.006 1.00 0.00 O ATOM 604 CB SER A 39 12.793 5.718 -3.925 1.00 0.00 C ATOM 605 OG SER A 39 13.860 5.033 -3.316 1.00 0.00 O ATOM 0 H SER A 39 11.402 4.131 -2.173 1.00 0.00 H new ATOM 0 HA SER A 39 10.992 5.317 -4.885 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.118 6.124 -4.883 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.499 6.564 -3.303 1.00 0.00 H new ATOM 0 HG SER A 39 14.615 5.646 -3.193 1.00 0.00 H new ATOM 611 N VAL A 40 11.702 3.287 -6.019 1.00 0.00 N ATOM 612 CA VAL A 40 11.826 2.013 -6.705 1.00 0.00 C ATOM 613 C VAL A 40 12.938 2.115 -7.737 1.00 0.00 C ATOM 614 O VAL A 40 13.017 3.105 -8.460 1.00 0.00 O ATOM 615 CB VAL A 40 10.473 1.652 -7.326 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.091 2.626 -8.431 1.00 0.00 C ATOM 617 CG2 VAL A 40 10.534 0.248 -7.912 1.00 0.00 C ATOM 0 H VAL A 40 11.435 4.059 -6.630 1.00 0.00 H new ATOM 0 HA VAL A 40 12.094 1.213 -6.015 1.00 0.00 H new ATOM 0 HB VAL A 40 9.722 1.704 -6.538 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.126 2.341 -8.850 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.025 3.634 -8.021 1.00 0.00 H new ATOM 0 HG13 VAL A 40 10.848 2.602 -9.215 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.570 -0.005 -8.353 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.306 0.208 -8.681 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.770 -0.466 -7.123 1.00 0.00 H new ATOM 627 N GLU A 41 13.798 1.102 -7.808 1.00 0.00 N ATOM 628 CA GLU A 41 14.982 1.160 -8.653 1.00 0.00 C ATOM 629 C GLU A 41 15.014 0.015 -9.658 1.00 0.00 C ATOM 630 O GLU A 41 14.858 -1.148 -9.282 1.00 0.00 O ATOM 631 CB GLU A 41 16.226 1.148 -7.763 1.00 0.00 C ATOM 632 CG GLU A 41 17.496 1.289 -8.603 1.00 0.00 C ATOM 633 CD GLU A 41 18.736 1.295 -7.716 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.105 2.393 -7.244 1.00 0.00 O1- ATOM 635 OE2 GLU A 41 19.307 0.201 -7.515 1.00 0.00 O ATOM 0 H GLU A 41 13.694 0.230 -7.288 1.00 0.00 H new ATOM 0 HA GLU A 41 14.958 2.082 -9.233 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.170 1.963 -7.041 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.262 0.219 -7.194 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.558 0.467 -9.317 1.00 0.00 H new ATOM 0 HG3 GLU A 41 17.453 2.211 -9.182 1.00 0.00 H new ATOM 642 N VAL A 42 15.222 0.369 -10.931 1.00 0.00 N ATOM 643 CA VAL A 42 15.372 -0.565 -12.038 1.00 0.00 C ATOM 644 C VAL A 42 16.550 -0.106 -12.900 1.00 0.00 C ATOM 645 O VAL A 42 16.663 1.080 -13.198 1.00 0.00 O ATOM 646 CB VAL A 42 14.123 -0.579 -12.926 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.249 -1.720 -13.928 1.00 0.00 C ATOM 648 CG2 VAL A 42 12.815 -0.807 -12.173 1.00 0.00 C ATOM 0 H VAL A 42 15.292 1.344 -11.222 1.00 0.00 H new ATOM 0 HA VAL A 42 15.531 -1.563 -11.629 1.00 0.00 H new ATOM 0 HB VAL A 42 14.078 0.408 -13.387 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.366 -1.742 -14.567 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.137 -1.569 -14.541 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.334 -2.666 -13.393 1.00 0.00 H new ATOM 0 HG21 VAL A 42 11.984 -0.802 -12.878 1.00 0.00 H new ATOM 0 HG22 VAL A 42 12.852 -1.769 -11.663 1.00 0.00 H new ATOM 0 HG23 VAL A 42 12.674 -0.013 -11.440 1.00 0.00 H new ATOM 658 N ASN A 43 17.425 -1.035 -13.301 1.00 0.00 N ATOM 659 CA ASN A 43 18.578 -0.763 -14.162 1.00 0.00 C ATOM 660 C ASN A 43 19.483 0.384 -13.675 1.00 0.00 C ATOM 661 O ASN A 43 20.315 0.874 -14.438 1.00 0.00 O ATOM 662 CB ASN A 43 18.079 -0.506 -15.592 1.00 0.00 C ATOM 663 CG ASN A 43 19.153 -0.747 -16.645 1.00 0.00 C ATOM 664 OD1 ASN A 43 20.214 -1.298 -16.365 1.00 0.00 O ATOM 665 ND2 ASN A 43 18.880 -0.331 -17.877 1.00 0.00 N ATOM 0 H ASN A 43 17.349 -2.015 -13.030 1.00 0.00 H new ATOM 0 HA ASN A 43 19.216 -1.646 -14.130 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.226 -1.153 -15.796 1.00 0.00 H new ATOM 0 HB3 ASN A 43 17.725 0.522 -15.669 1.00 0.00 H new ATOM 0 HD21 ASN A 43 19.562 -0.466 -18.624 1.00 0.00 H new ATOM 0 HD22 ASN A 43 17.989 0.123 -18.076 1.00 0.00 H new ATOM 672 N GLY A 44 19.341 0.825 -12.421 1.00 0.00 N ATOM 673 CA GLY A 44 20.160 1.900 -11.869 1.00 0.00 C ATOM 674 C GLY A 44 19.434 3.238 -11.843 1.00 0.00 C ATOM 675 O GLY A 44 20.010 4.243 -11.437 1.00 0.00 O ATOM 0 H GLY A 44 18.657 0.446 -11.766 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.464 1.636 -10.856 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.071 1.997 -12.460 1.00 0.00 H new ATOM 679 N GLN A 45 18.173 3.250 -12.277 1.00 0.00 N ATOM 680 CA GLN A 45 17.330 4.426 -12.224 1.00 0.00 C ATOM 681 C GLN A 45 16.354 4.227 -11.087 1.00 0.00 C ATOM 682 O GLN A 45 15.765 3.159 -10.959 1.00 0.00 O ATOM 683 CB GLN A 45 16.565 4.578 -13.535 1.00 0.00 C ATOM 684 CG GLN A 45 17.455 5.302 -14.535 1.00 0.00 C ATOM 685 CD GLN A 45 16.856 5.352 -15.936 1.00 0.00 C ATOM 686 OE1 GLN A 45 15.675 5.081 -16.136 1.00 0.00 O ATOM 687 NE2 GLN A 45 17.675 5.704 -16.923 1.00 0.00 N ATOM 0 H GLN A 45 17.712 2.433 -12.677 1.00 0.00 H new ATOM 0 HA GLN A 45 17.930 5.323 -12.071 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.279 3.600 -13.922 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.644 5.138 -13.373 1.00 0.00 H new ATOM 0 HG2 GLN A 45 17.633 6.319 -14.185 1.00 0.00 H new ATOM 0 HG3 GLN A 45 18.424 4.805 -14.577 1.00 0.00 H new ATOM 0 HE21 GLN A 45 18.651 5.923 -16.722 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.327 5.755 -17.881 1.00 0.00 H new ATOM 696 N VAL A 46 16.191 5.262 -10.266 1.00 0.00 N ATOM 697 CA VAL A 46 15.370 5.178 -9.075 1.00 0.00 C ATOM 698 C VAL A 46 14.387 6.339 -9.059 1.00 0.00 C ATOM 699 O VAL A 46 14.757 7.481 -9.335 1.00 0.00 O ATOM 700 CB VAL A 46 16.260 5.108 -7.828 1.00 0.00 C ATOM 701 CG1 VAL A 46 17.131 6.355 -7.665 1.00 0.00 C ATOM 702 CG2 VAL A 46 15.405 4.940 -6.573 1.00 0.00 C ATOM 0 H VAL A 46 16.624 6.174 -10.412 1.00 0.00 H new ATOM 0 HA VAL A 46 14.779 4.262 -9.077 1.00 0.00 H new ATOM 0 HB VAL A 46 16.915 4.247 -7.960 1.00 0.00 H new ATOM 0 HG11 VAL A 46 17.743 6.257 -6.768 1.00 0.00 H new ATOM 0 HG12 VAL A 46 17.778 6.463 -8.535 1.00 0.00 H new ATOM 0 HG13 VAL A 46 16.494 7.235 -7.575 1.00 0.00 H new ATOM 0 HG21 VAL A 46 16.051 4.892 -5.696 1.00 0.00 H new ATOM 0 HG22 VAL A 46 14.727 5.788 -6.478 1.00 0.00 H new ATOM 0 HG23 VAL A 46 14.826 4.020 -6.648 1.00 0.00 H new ATOM 712 N PHE A 47 13.129 6.031 -8.732 1.00 0.00 N ATOM 713 CA PHE A 47 12.048 6.998 -8.757 1.00 0.00 C ATOM 714 C PHE A 47 11.257 6.915 -7.464 1.00 0.00 C ATOM 715 O PHE A 47 10.935 5.827 -6.995 1.00 0.00 O ATOM 716 CB PHE A 47 11.160 6.740 -9.973 1.00 0.00 C ATOM 717 CG PHE A 47 11.817 7.147 -11.273 1.00 0.00 C ATOM 718 CD1 PHE A 47 12.717 6.290 -11.929 1.00 0.00 C ATOM 719 CD2 PHE A 47 11.518 8.403 -11.821 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.312 6.691 -13.130 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.135 8.811 -13.010 1.00 0.00 C ATOM 722 CZ PHE A 47 13.036 7.956 -13.662 1.00 0.00 C ATOM 0 H PHE A 47 12.839 5.097 -8.442 1.00 0.00 H new ATOM 0 HA PHE A 47 12.453 8.007 -8.840 1.00 0.00 H new ATOM 0 HB2 PHE A 47 10.907 5.681 -10.015 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.224 7.287 -9.857 1.00 0.00 H new ATOM 0 HD1 PHE A 47 12.949 5.323 -11.507 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.813 9.055 -11.327 1.00 0.00 H new ATOM 0 HE1 PHE A 47 13.985 6.024 -13.647 1.00 0.00 H new ATOM 0 HE2 PHE A 47 11.917 9.784 -13.425 1.00 0.00 H new ATOM 0 HZ PHE A 47 13.517 8.274 -14.575 1.00 0.00 H new ATOM 732 N GLU A 48 10.944 8.080 -6.889 1.00 0.00 N ATOM 733 CA GLU A 48 10.358 8.189 -5.563 1.00 0.00 C ATOM 734 C GLU A 48 8.906 8.651 -5.662 1.00 0.00 C ATOM 735 O GLU A 48 8.598 9.573 -6.417 1.00 0.00 O ATOM 736 CB GLU A 48 11.200 9.176 -4.754 1.00 0.00 C ATOM 737 CG GLU A 48 10.852 9.099 -3.271 1.00 0.00 C ATOM 738 CD GLU A 48 11.479 10.267 -2.505 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.658 10.134 -2.107 1.00 0.00 O ATOM 740 OE2 GLU A 48 10.774 11.284 -2.323 1.00 0.00 O1- ATOM 0 H GLU A 48 11.095 8.981 -7.342 1.00 0.00 H new ATOM 0 HA GLU A 48 10.355 7.219 -5.066 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.259 8.958 -4.895 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.031 10.189 -5.119 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.769 9.115 -3.145 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.207 8.155 -2.858 1.00 0.00 H new ATOM 747 N GLY A 49 8.013 8.010 -4.902 1.00 0.00 N ATOM 748 CA GLY A 49 6.596 8.339 -4.903 1.00 0.00 C ATOM 749 C GLY A 49 6.099 8.574 -3.480 1.00 0.00 C ATOM 750 O GLY A 49 6.425 7.801 -2.578 1.00 0.00 O ATOM 0 H GLY A 49 8.259 7.248 -4.270 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.425 9.231 -5.506 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.029 7.529 -5.363 1.00 0.00 H new ATOM 754 N SER A 50 5.313 9.641 -3.292 1.00 0.00 N ATOM 755 CA SER A 50 4.802 10.038 -1.988 1.00 0.00 C ATOM 756 C SER A 50 3.332 9.682 -1.859 1.00 0.00 C ATOM 757 O SER A 50 2.500 10.099 -2.663 1.00 0.00 O ATOM 758 CB SER A 50 4.994 11.543 -1.762 1.00 0.00 C ATOM 759 OG SER A 50 4.426 12.284 -2.821 1.00 0.00 O ATOM 0 H SER A 50 5.015 10.254 -4.051 1.00 0.00 H new ATOM 0 HA SER A 50 5.365 9.496 -1.229 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.533 11.836 -0.819 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.057 11.771 -1.681 1.00 0.00 H new ATOM 0 HG SER A 50 3.659 11.796 -3.188 1.00 0.00 H new ATOM 765 N GLY A 51 3.024 8.899 -0.828 1.00 0.00 N ATOM 766 CA GLY A 51 1.674 8.471 -0.533 1.00 0.00 C ATOM 767 C GLY A 51 1.371 8.585 0.954 1.00 0.00 C ATOM 768 O GLY A 51 2.285 8.544 1.781 1.00 0.00 O ATOM 0 H GLY A 51 3.719 8.544 -0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.966 9.077 -1.098 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.539 7.439 -0.856 1.00 0.00 H new ATOM 772 N PRO A 52 0.087 8.728 1.299 1.00 0.00 N ATOM 773 CA PRO A 52 -0.380 8.528 2.650 1.00 0.00 C ATOM 774 C PRO A 52 -0.384 7.017 2.814 1.00 0.00 C ATOM 775 O PRO A 52 -0.836 6.312 1.911 1.00 0.00 O ATOM 776 CB PRO A 52 -1.801 9.073 2.692 1.00 0.00 C ATOM 777 CG PRO A 52 -2.281 8.797 1.272 1.00 0.00 C ATOM 778 CD PRO A 52 -1.028 9.057 0.428 1.00 0.00 C ATOM 0 HA PRO A 52 0.214 9.011 3.426 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.413 8.564 3.437 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.825 10.136 2.933 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.639 7.774 1.159 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.102 9.455 0.988 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -1.022 8.440 -0.470 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.981 10.096 0.102 1.00 0.00 H new ATOM 786 N THR A 53 0.109 6.513 3.945 1.00 0.00 N ATOM 787 CA THR A 53 0.196 5.079 4.172 1.00 0.00 C ATOM 788 C THR A 53 1.182 4.435 3.186 1.00 0.00 C ATOM 789 O THR A 53 1.654 5.090 2.255 1.00 0.00 O ATOM 790 CB THR A 53 -1.204 4.437 4.124 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.538 4.042 2.814 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.290 5.359 4.676 1.00 0.00 C ATOM 0 H THR A 53 0.454 7.082 4.718 1.00 0.00 H new ATOM 0 HA THR A 53 0.590 4.898 5.172 1.00 0.00 H new ATOM 0 HB THR A 53 -1.157 3.556 4.764 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.199 4.704 2.176 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.256 4.858 4.619 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.068 5.601 5.715 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.322 6.276 4.088 1.00 0.00 H new ATOM 800 N LYS A 54 1.501 3.151 3.378 1.00 0.00 N ATOM 801 CA LYS A 54 2.522 2.492 2.564 1.00 0.00 C ATOM 802 C LYS A 54 2.071 2.189 1.132 1.00 0.00 C ATOM 803 O LYS A 54 2.891 2.247 0.215 1.00 0.00 O ATOM 804 CB LYS A 54 2.942 1.177 3.232 1.00 0.00 C ATOM 805 CG LYS A 54 3.718 1.424 4.529 1.00 0.00 C ATOM 806 CD LYS A 54 4.166 0.085 5.118 1.00 0.00 C ATOM 807 CE LYS A 54 5.066 0.318 6.331 1.00 0.00 C ATOM 808 NZ LYS A 54 5.566 -0.958 6.875 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.070 2.554 4.084 1.00 0.00 H new ATOM 0 HA LYS A 54 3.354 3.193 2.498 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.057 0.578 3.446 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.559 0.599 2.543 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.585 2.055 4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.092 1.957 5.244 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.295 -0.502 5.409 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.702 -0.492 4.364 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.907 0.950 6.047 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.511 0.853 7.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.174 -0.770 7.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.762 -1.550 7.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.115 -1.455 6.145 1.00 0.00 H new ATOM 822 N LYS A 55 0.790 1.863 0.928 1.00 0.00 N ATOM 823 CA LYS A 55 0.292 1.351 -0.345 1.00 0.00 C ATOM 824 C LYS A 55 0.589 2.269 -1.526 1.00 0.00 C ATOM 825 O LYS A 55 1.425 1.962 -2.375 1.00 0.00 O ATOM 826 CB LYS A 55 -1.208 1.066 -0.249 1.00 0.00 C ATOM 827 CG LYS A 55 -1.435 -0.250 0.492 1.00 0.00 C ATOM 828 CD LYS A 55 -2.924 -0.587 0.502 1.00 0.00 C ATOM 829 CE LYS A 55 -3.097 -2.089 0.718 1.00 0.00 C ATOM 830 NZ LYS A 55 -4.429 -2.410 1.259 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.070 1.949 1.646 1.00 0.00 H new ATOM 0 HA LYS A 55 0.830 0.423 -0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.710 1.880 0.274 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.642 1.012 -1.247 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.875 -1.051 0.010 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.064 -0.172 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.429 -0.033 1.293 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.383 -0.288 -0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.952 -2.612 -0.227 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.329 -2.449 1.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.511 -3.438 1.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.557 -1.931 2.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.161 -2.088 0.594 1.00 0.00 H new ATOM 844 N LYS A 56 -0.114 3.403 -1.557 1.00 0.00 N ATOM 845 CA LYS A 56 -0.064 4.367 -2.645 1.00 0.00 C ATOM 846 C LYS A 56 1.356 4.848 -2.941 1.00 0.00 C ATOM 847 O LYS A 56 1.671 5.138 -4.093 1.00 0.00 O ATOM 848 CB LYS A 56 -1.012 5.510 -2.277 1.00 0.00 C ATOM 849 CG LYS A 56 -1.209 6.513 -3.422 1.00 0.00 C ATOM 850 CD LYS A 56 -0.178 7.642 -3.438 1.00 0.00 C ATOM 851 CE LYS A 56 -0.361 8.461 -4.713 1.00 0.00 C ATOM 852 NZ LYS A 56 0.627 9.555 -4.800 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.747 3.678 -0.806 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.386 3.900 -3.576 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.979 5.096 -1.993 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.621 6.034 -1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.164 5.980 -4.371 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.207 6.946 -3.346 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.301 8.277 -2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.831 7.232 -3.395 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.262 7.810 -5.582 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.368 8.876 -4.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.132 10.461 -4.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.189 9.586 -3.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.257 9.390 -5.611 1.00 0.00 H new ATOM 866 N ALA A 57 2.214 4.940 -1.923 1.00 0.00 N ATOM 867 CA ALA A 57 3.587 5.376 -2.123 1.00 0.00 C ATOM 868 C ALA A 57 4.305 4.518 -3.166 1.00 0.00 C ATOM 869 O ALA A 57 4.657 5.009 -4.241 1.00 0.00 O ATOM 870 CB ALA A 57 4.324 5.354 -0.783 1.00 0.00 C ATOM 0 H ALA A 57 1.978 4.718 -0.956 1.00 0.00 H new ATOM 0 HA ALA A 57 3.579 6.395 -2.509 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.354 5.680 -0.929 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.826 6.025 -0.083 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.318 4.341 -0.381 1.00 0.00 H new ATOM 876 N LYS A 58 4.520 3.233 -2.849 1.00 0.00 N ATOM 877 CA LYS A 58 5.226 2.318 -3.738 1.00 0.00 C ATOM 878 C LYS A 58 4.543 2.284 -5.106 1.00 0.00 C ATOM 879 O LYS A 58 5.207 2.199 -6.133 1.00 0.00 O ATOM 880 CB LYS A 58 5.320 0.920 -3.110 1.00 0.00 C ATOM 881 CG LYS A 58 4.229 -0.038 -3.570 1.00 0.00 C ATOM 882 CD LYS A 58 4.267 -1.305 -2.714 1.00 0.00 C ATOM 883 CE LYS A 58 3.302 -2.339 -3.286 1.00 0.00 C ATOM 884 NZ LYS A 58 1.909 -1.857 -3.242 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.210 2.808 -1.975 1.00 0.00 H new ATOM 0 HA LYS A 58 6.245 2.676 -3.884 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.292 0.490 -3.349 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.272 1.016 -2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.253 0.440 -3.488 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.372 -0.292 -4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.279 -1.710 -2.691 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.995 -1.069 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.578 -2.566 -4.316 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.385 -3.268 -2.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.264 -2.638 -3.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.693 -1.505 -2.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.786 -1.088 -3.931 1.00 0.00 H new ATOM 898 N LEU A 59 3.207 2.348 -5.106 1.00 0.00 N ATOM 899 CA LEU A 59 2.385 2.314 -6.304 1.00 0.00 C ATOM 900 C LEU A 59 2.804 3.411 -7.276 1.00 0.00 C ATOM 901 O LEU A 59 3.198 3.143 -8.411 1.00 0.00 O ATOM 902 CB LEU A 59 0.917 2.420 -5.860 1.00 0.00 C ATOM 903 CG LEU A 59 -0.135 2.378 -6.972 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.346 3.735 -7.639 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.251 1.376 -8.043 1.00 0.00 C ATOM 0 H LEU A 59 2.661 2.427 -4.248 1.00 0.00 H new ATOM 0 HA LEU A 59 2.517 1.380 -6.851 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.711 1.607 -5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.793 3.352 -5.308 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.066 2.082 -6.489 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.102 3.644 -8.419 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.678 4.459 -6.895 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.591 4.073 -8.081 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.511 1.364 -8.822 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.210 1.659 -8.478 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.333 0.383 -7.600 1.00 0.00 H new ATOM 917 N HIS A 60 2.712 4.661 -6.826 1.00 0.00 N ATOM 918 CA HIS A 60 3.113 5.817 -7.602 1.00 0.00 C ATOM 919 C HIS A 60 4.562 5.693 -8.067 1.00 0.00 C ATOM 920 O HIS A 60 4.880 5.992 -9.217 1.00 0.00 O ATOM 921 CB HIS A 60 2.914 7.066 -6.739 1.00 0.00 C ATOM 922 CG HIS A 60 2.999 8.359 -7.506 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.343 9.600 -6.967 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.747 8.499 -8.840 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.277 10.463 -7.994 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.923 9.833 -9.127 1.00 0.00 N ATOM 0 H HIS A 60 2.352 4.895 -5.901 1.00 0.00 H new ATOM 0 HA HIS A 60 2.500 5.889 -8.500 1.00 0.00 H new ATOM 0 HB2 HIS A 60 1.941 7.007 -6.252 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.666 7.073 -5.950 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.466 7.719 -9.532 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.481 11.521 -7.919 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.805 10.269 -10.042 1.00 0.00 H new ATOM 934 N ALA A 61 5.449 5.248 -7.170 1.00 0.00 N ATOM 935 CA ALA A 61 6.839 5.023 -7.530 1.00 0.00 C ATOM 936 C ALA A 61 6.952 4.065 -8.718 1.00 0.00 C ATOM 937 O ALA A 61 7.666 4.353 -9.678 1.00 0.00 O ATOM 938 CB ALA A 61 7.600 4.505 -6.312 1.00 0.00 C ATOM 0 H ALA A 61 5.224 5.040 -6.197 1.00 0.00 H new ATOM 0 HA ALA A 61 7.286 5.966 -7.843 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.643 4.335 -6.580 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.546 5.241 -5.509 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.155 3.568 -5.976 1.00 0.00 H new ATOM 944 N ALA A 62 6.249 2.927 -8.649 1.00 0.00 N ATOM 945 CA ALA A 62 6.217 1.932 -9.711 1.00 0.00 C ATOM 946 C ALA A 62 5.778 2.540 -11.039 1.00 0.00 C ATOM 947 O ALA A 62 6.393 2.281 -12.070 1.00 0.00 O ATOM 948 CB ALA A 62 5.281 0.796 -9.304 1.00 0.00 C ATOM 0 H ALA A 62 5.681 2.675 -7.840 1.00 0.00 H new ATOM 0 HA ALA A 62 7.225 1.544 -9.855 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.252 0.047 -10.095 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.643 0.338 -8.384 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.278 1.191 -9.142 1.00 0.00 H new ATOM 954 N GLU A 63 4.713 3.347 -11.014 1.00 0.00 N ATOM 955 CA GLU A 63 4.205 4.032 -12.198 1.00 0.00 C ATOM 956 C GLU A 63 5.307 4.863 -12.861 1.00 0.00 C ATOM 957 O GLU A 63 5.565 4.734 -14.064 1.00 0.00 O ATOM 958 CB GLU A 63 3.049 4.944 -11.770 1.00 0.00 C ATOM 959 CG GLU A 63 1.820 4.153 -11.318 1.00 0.00 C ATOM 960 CD GLU A 63 0.866 3.931 -12.491 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.347 3.476 -13.551 1.00 0.00 O ATOM 962 OE2 GLU A 63 -0.342 4.219 -12.322 1.00 0.00 O1- ATOM 0 H GLU A 63 4.180 3.542 -10.167 1.00 0.00 H new ATOM 0 HA GLU A 63 3.859 3.295 -12.923 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.381 5.590 -10.957 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.775 5.593 -12.602 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.130 3.192 -10.906 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.307 4.691 -10.521 1.00 0.00 H new ATOM 969 N LYS A 64 5.959 5.719 -12.065 1.00 0.00 N ATOM 970 CA LYS A 64 7.050 6.549 -12.555 1.00 0.00 C ATOM 971 C LYS A 64 8.133 5.687 -13.192 1.00 0.00 C ATOM 972 O LYS A 64 8.410 5.814 -14.384 1.00 0.00 O ATOM 973 CB LYS A 64 7.659 7.373 -11.419 1.00 0.00 C ATOM 974 CG LYS A 64 6.691 8.429 -10.893 1.00 0.00 C ATOM 975 CD LYS A 64 7.384 9.230 -9.793 1.00 0.00 C ATOM 976 CE LYS A 64 6.423 10.275 -9.229 1.00 0.00 C ATOM 977 NZ LYS A 64 7.094 11.130 -8.231 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.744 5.850 -11.077 1.00 0.00 H new ATOM 0 HA LYS A 64 6.642 7.227 -13.305 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.948 6.709 -10.604 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.569 7.859 -11.772 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.379 9.090 -11.701 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.790 7.954 -10.503 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.716 8.562 -8.998 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.273 9.718 -10.191 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.036 10.892 -10.040 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.568 9.778 -8.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.391 11.739 -7.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.559 10.532 -7.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.806 11.722 -8.704 1.00 0.00 H new ATOM 991 N ALA A 65 8.732 4.806 -12.388 1.00 0.00 N ATOM 992 CA ALA A 65 9.806 3.940 -12.829 1.00 0.00 C ATOM 993 C ALA A 65 9.425 3.095 -14.036 1.00 0.00 C ATOM 994 O ALA A 65 10.275 2.851 -14.883 1.00 0.00 O ATOM 995 CB ALA A 65 10.264 3.068 -11.669 1.00 0.00 C ATOM 0 H ALA A 65 8.478 4.679 -11.408 1.00 0.00 H new ATOM 0 HA ALA A 65 10.631 4.573 -13.156 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.072 2.416 -12.001 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.619 3.701 -10.856 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.429 2.461 -11.318 1.00 0.00 H new ATOM 1001 N LEU A 66 8.172 2.646 -14.131 1.00 0.00 N ATOM 1002 CA LEU A 66 7.677 1.943 -15.305 1.00 0.00 C ATOM 1003 C LEU A 66 7.917 2.811 -16.535 1.00 0.00 C ATOM 1004 O LEU A 66 8.682 2.431 -17.423 1.00 0.00 O ATOM 1005 CB LEU A 66 6.189 1.629 -15.101 1.00 0.00 C ATOM 1006 CG LEU A 66 5.355 1.508 -16.384 1.00 0.00 C ATOM 1007 CD1 LEU A 66 5.860 0.412 -17.315 1.00 0.00 C ATOM 1008 CD2 LEU A 66 3.911 1.194 -15.998 1.00 0.00 C ATOM 0 H LEU A 66 7.476 2.762 -13.394 1.00 0.00 H new ATOM 0 HA LEU A 66 8.202 1.000 -15.453 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.106 0.695 -14.546 1.00 0.00 H new ATOM 0 HB3 LEU A 66 5.753 2.410 -14.478 1.00 0.00 H new ATOM 0 HG LEU A 66 5.434 2.455 -16.919 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.232 0.373 -18.205 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.888 0.627 -17.606 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.821 -0.548 -16.801 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.305 1.105 -16.899 1.00 0.00 H new ATOM 0 HD22 LEU A 66 3.878 0.256 -15.444 1.00 0.00 H new ATOM 0 HD23 LEU A 66 3.518 1.997 -15.375 1.00 0.00 H new ATOM 1020 N ARG A 67 7.266 3.977 -16.592 1.00 0.00 N ATOM 1021 CA ARG A 67 7.338 4.828 -17.768 1.00 0.00 C ATOM 1022 C ARG A 67 8.785 5.154 -18.101 1.00 0.00 C ATOM 1023 O ARG A 67 9.198 5.065 -19.254 1.00 0.00 O ATOM 1024 CB ARG A 67 6.491 6.075 -17.532 1.00 0.00 C ATOM 1025 CG ARG A 67 5.022 5.647 -17.497 1.00 0.00 C ATOM 1026 CD ARG A 67 4.146 6.821 -17.082 1.00 0.00 C ATOM 1027 NE ARG A 67 2.724 6.457 -17.090 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.149 5.623 -16.215 1.00 0.00 C ATOM 1029 NH1 ARG A 67 2.852 5.038 -15.246 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 0.847 5.362 -16.305 1.00 0.00 N ATOM 0 H ARG A 67 6.687 4.346 -15.837 1.00 0.00 H new ATOM 0 HA ARG A 67 6.933 4.308 -18.636 1.00 0.00 H new ATOM 0 HB2 ARG A 67 6.771 6.554 -16.594 1.00 0.00 H new ATOM 0 HB3 ARG A 67 6.657 6.804 -18.325 1.00 0.00 H new ATOM 0 HG2 ARG A 67 4.717 5.285 -18.479 1.00 0.00 H new ATOM 0 HG3 ARG A 67 4.892 4.821 -16.798 1.00 0.00 H new ATOM 0 HD2 ARG A 67 4.432 7.156 -16.085 1.00 0.00 H new ATOM 0 HD3 ARG A 67 4.313 7.659 -17.759 1.00 0.00 H new ATOM 0 HE ARG A 67 2.133 6.868 -17.813 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.851 5.222 -15.159 1.00 0.00 H new ATOM 0 HH12 ARG A 67 2.391 4.406 -14.591 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.289 5.797 -17.040 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.407 4.727 -15.639 1.00 0.00 H new ATOM 1044 N SER A 68 9.554 5.537 -17.080 1.00 0.00 N ATOM 1045 CA SER A 68 10.973 5.811 -17.222 1.00 0.00 C ATOM 1046 C SER A 68 11.745 4.632 -17.813 1.00 0.00 C ATOM 1047 O SER A 68 12.415 4.767 -18.833 1.00 0.00 O ATOM 1048 CB SER A 68 11.549 6.216 -15.870 1.00 0.00 C ATOM 1049 OG SER A 68 10.845 7.345 -15.396 1.00 0.00 O ATOM 0 H SER A 68 9.203 5.664 -16.131 1.00 0.00 H new ATOM 0 HA SER A 68 11.084 6.633 -17.929 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.463 5.393 -15.161 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.610 6.445 -15.965 1.00 0.00 H new ATOM 0 HG SER A 68 11.286 7.692 -14.593 1.00 0.00 H new ATOM 1055 N PHE A 69 11.645 3.472 -17.157 1.00 0.00 N ATOM 1056 CA PHE A 69 12.340 2.245 -17.526 1.00 0.00 C ATOM 1057 C PHE A 69 12.065 1.811 -18.961 1.00 0.00 C ATOM 1058 O PHE A 69 12.933 1.209 -19.586 1.00 0.00 O ATOM 1059 CB PHE A 69 11.937 1.143 -16.548 1.00 0.00 C ATOM 1060 CG PHE A 69 12.641 -0.183 -16.708 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.007 -0.254 -17.026 1.00 0.00 C ATOM 1062 CD2 PHE A 69 11.915 -1.366 -16.522 1.00 0.00 C ATOM 1063 CE1 PHE A 69 14.648 -1.500 -17.073 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.549 -2.610 -16.600 1.00 0.00 C ATOM 1065 CZ PHE A 69 13.920 -2.681 -16.873 1.00 0.00 C ATOM 0 H PHE A 69 11.059 3.362 -16.329 1.00 0.00 H new ATOM 0 HA PHE A 69 13.412 2.436 -17.470 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.113 1.504 -15.535 1.00 0.00 H new ATOM 0 HB3 PHE A 69 10.864 0.975 -16.645 1.00 0.00 H new ATOM 0 HD1 PHE A 69 14.562 0.649 -17.234 1.00 0.00 H new ATOM 0 HD2 PHE A 69 10.856 -1.317 -16.316 1.00 0.00 H new ATOM 0 HE1 PHE A 69 15.710 -1.550 -17.265 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.981 -3.516 -16.450 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.414 -3.640 -16.929 1.00 0.00 H new ATOM 1075 N VAL A 70 10.876 2.116 -19.499 1.00 0.00 N ATOM 1076 CA VAL A 70 10.581 1.825 -20.897 1.00 0.00 C ATOM 1077 C VAL A 70 11.622 2.463 -21.822 1.00 0.00 C ATOM 1078 O VAL A 70 11.763 2.037 -22.969 1.00 0.00 O ATOM 1079 CB VAL A 70 9.149 2.266 -21.241 1.00 0.00 C ATOM 1080 CG1 VAL A 70 8.863 2.188 -22.740 1.00 0.00 C ATOM 1081 CG2 VAL A 70 8.150 1.346 -20.536 1.00 0.00 C ATOM 0 H VAL A 70 10.113 2.560 -18.988 1.00 0.00 H new ATOM 0 HA VAL A 70 10.640 0.748 -21.053 1.00 0.00 H new ATOM 0 HB VAL A 70 9.048 3.301 -20.914 1.00 0.00 H new ATOM 0 HG11 VAL A 70 7.839 2.509 -22.932 1.00 0.00 H new ATOM 0 HG12 VAL A 70 9.554 2.838 -23.277 1.00 0.00 H new ATOM 0 HG13 VAL A 70 8.991 1.161 -23.082 1.00 0.00 H new ATOM 0 HG21 VAL A 70 7.134 1.658 -20.779 1.00 0.00 H new ATOM 0 HG22 VAL A 70 8.304 0.319 -20.868 1.00 0.00 H new ATOM 0 HG23 VAL A 70 8.299 1.405 -19.458 1.00 0.00 H new ATOM 1091 N GLN A 71 12.357 3.477 -21.345 1.00 0.00 N ATOM 1092 CA GLN A 71 13.384 4.145 -22.134 1.00 0.00 C ATOM 1093 C GLN A 71 14.763 3.523 -21.909 1.00 0.00 C ATOM 1094 O GLN A 71 15.687 3.801 -22.674 1.00 0.00 O ATOM 1095 CB GLN A 71 13.418 5.636 -21.784 1.00 0.00 C ATOM 1096 CG GLN A 71 12.045 6.292 -21.968 1.00 0.00 C ATOM 1097 CD GLN A 71 11.521 6.155 -23.390 1.00 0.00 C ATOM 1098 OE1 GLN A 71 12.277 6.237 -24.355 1.00 0.00 O ATOM 1099 NE2 GLN A 71 10.215 5.947 -23.539 1.00 0.00 N ATOM 0 H GLN A 71 12.251 3.852 -20.402 1.00 0.00 H new ATOM 0 HA GLN A 71 13.132 4.021 -23.187 1.00 0.00 H new ATOM 0 HB2 GLN A 71 13.745 5.760 -20.752 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.150 6.141 -22.414 1.00 0.00 H new ATOM 0 HG2 GLN A 71 11.334 5.840 -21.277 1.00 0.00 H new ATOM 0 HG3 GLN A 71 12.113 7.349 -21.709 1.00 0.00 H new ATOM 0 HE21 GLN A 71 9.612 5.883 -22.719 1.00 0.00 H new ATOM 0 HE22 GLN A 71 9.817 5.851 -24.473 1.00 0.00 H new ATOM 1108 N PHE A 72 14.916 2.686 -20.876 1.00 0.00 N ATOM 1109 CA PHE A 72 16.169 1.982 -20.617 1.00 0.00 C ATOM 1110 C PHE A 72 15.903 0.626 -19.958 1.00 0.00 C ATOM 1111 O PHE A 72 16.306 0.404 -18.817 1.00 0.00 O ATOM 1112 CB PHE A 72 17.058 2.819 -19.690 1.00 0.00 C ATOM 1113 CG PHE A 72 17.237 4.264 -20.100 1.00 0.00 C ATOM 1114 CD1 PHE A 72 16.316 5.230 -19.669 1.00 0.00 C ATOM 1115 CD2 PHE A 72 18.320 4.637 -20.906 1.00 0.00 C ATOM 1116 CE1 PHE A 72 16.486 6.570 -20.035 1.00 0.00 C ATOM 1117 CE2 PHE A 72 18.489 5.980 -21.270 1.00 0.00 C ATOM 1118 CZ PHE A 72 17.572 6.947 -20.834 1.00 0.00 C ATOM 0 H PHE A 72 14.178 2.481 -20.203 1.00 0.00 H new ATOM 0 HA PHE A 72 16.672 1.824 -21.571 1.00 0.00 H new ATOM 0 HB2 PHE A 72 16.634 2.793 -18.686 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.040 2.350 -19.634 1.00 0.00 H new ATOM 0 HD1 PHE A 72 15.476 4.940 -19.055 1.00 0.00 H new ATOM 0 HD2 PHE A 72 19.023 3.891 -21.246 1.00 0.00 H new ATOM 0 HE1 PHE A 72 15.778 7.314 -19.701 1.00 0.00 H new ATOM 0 HE2 PHE A 72 19.327 6.270 -21.887 1.00 0.00 H new ATOM 0 HZ PHE A 72 17.703 7.982 -21.114 1.00 0.00 H new ATOM 1128 N PRO A 73 15.229 -0.285 -20.667 1.00 0.00 N ATOM 1129 CA PRO A 73 14.922 -1.620 -20.208 1.00 0.00 C ATOM 1130 C PRO A 73 16.182 -2.480 -20.137 1.00 0.00 C ATOM 1131 O PRO A 73 17.278 -2.032 -20.468 1.00 0.00 O ATOM 1132 CB PRO A 73 13.910 -2.170 -21.198 1.00 0.00 C ATOM 1133 CG PRO A 73 14.277 -1.448 -22.496 1.00 0.00 C ATOM 1134 CD PRO A 73 14.711 -0.070 -21.992 1.00 0.00 C ATOM 0 HA PRO A 73 14.515 -1.619 -19.197 1.00 0.00 H new ATOM 0 HB2 PRO A 73 13.992 -3.252 -21.300 1.00 0.00 H new ATOM 0 HB3 PRO A 73 12.886 -1.955 -20.891 1.00 0.00 H new ATOM 0 HG2 PRO A 73 15.079 -1.956 -23.031 1.00 0.00 H new ATOM 0 HG3 PRO A 73 13.430 -1.383 -23.179 1.00 0.00 H new ATOM 0 HD2 PRO A 73 15.470 0.364 -22.643 1.00 0.00 H new ATOM 0 HD3 PRO A 73 13.870 0.624 -21.976 1.00 0.00 H new