USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 410 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 47 SER OG : rot 75:sc= -1.76 USER MOD Set 1.2: A 48 THR OG1 : rot -136:sc= 0.997 USER MOD Set 2.1: A 38 CYS SG : rot 145:sc= 0.669 USER MOD Set 2.2: A 41 CYS SG : rot -54:sc= 0.0894 USER MOD Set 2.3: A 59 CYS SG : rot -44:sc= -3.29! USER MOD Set 2.4: A 62 CYS SG : rot 180:sc= 0.427 USER MOD Set 3.1: A 11 CYS SG : rot 167:sc= -0.243 USER MOD Set 3.2: A 14 CYS SG : rot -54:sc= 0.156 USER MOD Set 3.3: A 32 HIS : no HD1:sc= -8.27! C(o=-8.8!,f=-11!) USER MOD Set 3.4: A 35 CYS SG : rot 139:sc= -0.418 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -163:sc= -0.0309 (180deg=-0.25) USER MOD Single : A 30 SER OG : rot 125:sc= 0.954 USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.13) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 148:sc= -0.405 (180deg=-1.82!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 3:sc= 1.02 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc= -0.343 X(o=-0.34,f=-0.00094) USER MOD ----------------------------------------------------------------- ATOM 122 N GLY A 10 -14.331 -3.018 -10.164 1.00 0.00 N ATOM 123 CA GLY A 10 -13.517 -4.060 -10.795 1.00 0.00 C ATOM 124 C GLY A 10 -12.042 -3.681 -10.764 1.00 0.00 C ATOM 125 O GLY A 10 -11.649 -2.722 -10.101 1.00 0.00 O ATOM 0 HA2 GLY A 10 -13.665 -5.008 -10.278 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.839 -4.206 -11.826 1.00 0.00 H new ATOM 129 N CYS A 11 -11.214 -4.541 -11.356 1.00 0.00 N ATOM 130 CA CYS A 11 -9.780 -4.537 -11.091 1.00 0.00 C ATOM 131 C CYS A 11 -9.009 -4.422 -12.425 1.00 0.00 C ATOM 132 O CYS A 11 -8.612 -5.439 -13.021 1.00 0.00 O ATOM 133 CB CYS A 11 -9.357 -5.789 -10.332 1.00 0.00 C ATOM 134 SG CYS A 11 -7.758 -5.658 -9.498 1.00 0.00 S ATOM 0 H CYS A 11 -11.515 -5.251 -12.024 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.543 -3.678 -10.464 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.121 -6.024 -9.591 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.321 -6.626 -11.029 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.617 -6.651 -8.671 1.00 0.00 H new ATOM 139 N PRO A 12 -8.566 -3.185 -12.724 1.00 0.00 N ATOM 140 CA PRO A 12 -7.542 -2.926 -13.769 1.00 0.00 C ATOM 141 C PRO A 12 -6.209 -3.621 -13.499 1.00 0.00 C ATOM 142 O PRO A 12 -5.308 -3.600 -14.336 1.00 0.00 O ATOM 143 CB PRO A 12 -7.411 -1.413 -13.879 1.00 0.00 C ATOM 144 CG PRO A 12 -8.292 -0.771 -12.851 1.00 0.00 C ATOM 145 CD PRO A 12 -8.844 -1.908 -12.001 1.00 0.00 C ATOM 0 HA PRO A 12 -7.859 -3.355 -14.720 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.374 -1.113 -13.727 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.695 -1.082 -14.878 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.729 -0.065 -12.240 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.098 -0.210 -13.324 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.374 -1.914 -11.017 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.915 -1.783 -11.842 1.00 0.00 H new ATOM 153 N ARG A 13 -6.055 -4.103 -12.270 1.00 0.00 N ATOM 154 CA ARG A 13 -4.751 -4.515 -11.764 1.00 0.00 C ATOM 155 C ARG A 13 -4.396 -5.906 -12.276 1.00 0.00 C ATOM 156 O ARG A 13 -3.284 -6.135 -12.752 1.00 0.00 O ATOM 157 CB ARG A 13 -4.705 -4.493 -10.231 1.00 0.00 C ATOM 158 CG ARG A 13 -3.494 -3.783 -9.643 1.00 0.00 C ATOM 159 CD ARG A 13 -2.437 -4.749 -9.227 1.00 0.00 C ATOM 160 NE ARG A 13 -1.149 -4.450 -9.838 1.00 0.00 N ATOM 161 CZ ARG A 13 -0.307 -3.534 -9.358 1.00 0.00 C ATOM 162 NH1 ARG A 13 -0.673 -2.687 -8.400 1.00 0.00 N ATOM 163 NH2 ARG A 13 0.911 -3.428 -9.888 1.00 0.00 N ATOM 0 H ARG A 13 -6.819 -4.218 -11.605 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.017 -3.799 -12.132 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.609 -4.009 -9.861 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.721 -5.520 -9.865 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.085 -3.091 -10.379 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.803 -3.188 -8.783 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.336 -4.730 -8.142 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.742 -5.759 -9.501 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.878 -4.967 -10.674 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.617 -2.729 -8.015 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.010 -1.996 -8.050 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.190 -4.043 -10.652 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.564 -2.731 -9.530 1.00 0.00 H new ATOM 177 N CYS A 14 -5.254 -6.868 -11.940 1.00 0.00 N ATOM 178 CA CYS A 14 -5.074 -8.239 -12.398 1.00 0.00 C ATOM 179 C CYS A 14 -5.847 -8.476 -13.693 1.00 0.00 C ATOM 180 O CYS A 14 -5.480 -9.333 -14.496 1.00 0.00 O ATOM 181 CB CYS A 14 -5.439 -9.248 -11.318 1.00 0.00 C ATOM 182 SG CYS A 14 -7.118 -9.108 -10.666 1.00 0.00 S ATOM 0 H CYS A 14 -6.076 -6.722 -11.355 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.016 -8.389 -12.612 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.306 -10.252 -11.722 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.736 -9.141 -10.492 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.325 -7.891 -10.259 1.00 0.00 H new ATOM 187 N GLY A 15 -7.049 -7.904 -13.738 1.00 0.00 N ATOM 188 CA GLY A 15 -7.943 -8.085 -14.872 1.00 0.00 C ATOM 189 C GLY A 15 -9.395 -8.147 -14.404 1.00 0.00 C ATOM 190 O GLY A 15 -10.295 -7.662 -15.088 1.00 0.00 O ATOM 0 H GLY A 15 -7.424 -7.310 -12.998 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.817 -7.263 -15.577 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.686 -9.002 -15.402 1.00 0.00 H new ATOM 194 N GLN A 16 -9.618 -8.916 -13.345 1.00 0.00 N ATOM 195 CA GLN A 16 -10.962 -9.295 -12.931 1.00 0.00 C ATOM 196 C GLN A 16 -11.766 -8.057 -12.543 1.00 0.00 C ATOM 197 O GLN A 16 -11.287 -6.932 -12.660 1.00 0.00 O ATOM 198 CB GLN A 16 -10.964 -10.328 -11.801 1.00 0.00 C ATOM 199 CG GLN A 16 -11.679 -11.618 -12.156 1.00 0.00 C ATOM 200 CD GLN A 16 -10.734 -12.733 -12.532 1.00 0.00 C ATOM 201 OE1 GLN A 16 -10.094 -12.718 -13.580 1.00 0.00 O ATOM 202 NE2 GLN A 16 -10.625 -13.709 -11.633 1.00 0.00 N ATOM 0 H GLN A 16 -8.877 -9.292 -12.753 1.00 0.00 H new ATOM 0 HA GLN A 16 -11.439 -9.774 -13.786 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.934 -10.557 -11.528 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.437 -9.891 -10.922 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -12.287 -11.935 -11.309 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -12.361 -11.432 -12.986 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -11.178 -13.677 -10.776 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -9.989 -14.488 -11.801 1.00 0.00 H new ATOM 211 N ALA A 17 -12.950 -8.295 -11.986 1.00 0.00 N ATOM 212 CA ALA A 17 -13.693 -7.246 -11.292 1.00 0.00 C ATOM 213 C ALA A 17 -14.563 -7.852 -10.199 1.00 0.00 C ATOM 214 O ALA A 17 -15.075 -8.962 -10.340 1.00 0.00 O ATOM 215 CB ALA A 17 -14.532 -6.454 -12.290 1.00 0.00 C ATOM 0 H ALA A 17 -13.415 -9.203 -12.001 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.989 -6.561 -10.819 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.083 -5.674 -11.764 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -13.879 -5.998 -13.034 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -15.235 -7.123 -12.786 1.00 0.00 H new ATOM 221 N VAL A 18 -14.782 -7.081 -9.135 1.00 0.00 N ATOM 222 CA VAL A 18 -15.326 -7.639 -7.901 1.00 0.00 C ATOM 223 C VAL A 18 -16.609 -6.906 -7.517 1.00 0.00 C ATOM 224 O VAL A 18 -16.705 -5.688 -7.644 1.00 0.00 O ATOM 225 CB VAL A 18 -14.286 -7.692 -6.772 1.00 0.00 C ATOM 226 CG1 VAL A 18 -14.630 -8.749 -5.720 1.00 0.00 C ATOM 227 CG2 VAL A 18 -12.870 -7.902 -7.290 1.00 0.00 C ATOM 0 H VAL A 18 -14.593 -6.079 -9.103 1.00 0.00 H new ATOM 0 HA VAL A 18 -15.590 -8.682 -8.079 1.00 0.00 H new ATOM 0 HB VAL A 18 -14.321 -6.713 -6.294 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -13.867 -8.750 -4.942 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -15.599 -8.520 -5.277 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -14.669 -9.731 -6.191 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.176 -7.932 -6.450 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.818 -8.844 -7.837 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.600 -7.081 -7.955 1.00 0.00 H new ATOM 237 N TYR A 19 -17.557 -7.668 -6.985 1.00 0.00 N ATOM 238 CA TYR A 19 -18.856 -7.127 -6.611 1.00 0.00 C ATOM 239 C TYR A 19 -19.163 -7.436 -5.150 1.00 0.00 C ATOM 240 O TYR A 19 -20.323 -7.479 -4.745 1.00 0.00 O ATOM 241 CB TYR A 19 -19.969 -7.671 -7.533 1.00 0.00 C ATOM 242 CG TYR A 19 -20.135 -9.171 -7.486 1.00 0.00 C ATOM 243 CD1 TYR A 19 -19.171 -10.030 -8.017 1.00 0.00 C ATOM 244 CD2 TYR A 19 -21.268 -9.739 -6.901 1.00 0.00 C ATOM 245 CE1 TYR A 19 -19.344 -11.413 -7.999 1.00 0.00 C ATOM 246 CE2 TYR A 19 -21.455 -11.117 -6.871 1.00 0.00 C ATOM 247 CZ TYR A 19 -20.482 -11.952 -7.404 1.00 0.00 C ATOM 248 OH TYR A 19 -20.670 -13.303 -7.301 1.00 0.00 O ATOM 0 H TYR A 19 -17.449 -8.666 -6.803 1.00 0.00 H new ATOM 0 HA TYR A 19 -18.821 -6.044 -6.733 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -20.914 -7.203 -7.257 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -19.753 -7.373 -8.559 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -18.273 -9.615 -8.450 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -22.015 -9.095 -6.462 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -18.602 -12.061 -8.442 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -22.351 -11.535 -6.436 1.00 0.00 H new ATOM 0 HH TYR A 19 -21.524 -13.481 -6.854 1.00 0.00 H new ATOM 258 N ALA A 20 -18.127 -7.876 -4.436 1.00 0.00 N ATOM 259 CA ALA A 20 -18.248 -8.145 -3.010 1.00 0.00 C ATOM 260 C ALA A 20 -16.888 -8.520 -2.421 1.00 0.00 C ATOM 261 O ALA A 20 -16.629 -8.271 -1.243 1.00 0.00 O ATOM 262 CB ALA A 20 -19.272 -9.248 -2.763 1.00 0.00 C ATOM 0 H ALA A 20 -17.200 -8.052 -4.823 1.00 0.00 H new ATOM 0 HA ALA A 20 -18.596 -7.240 -2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -19.351 -9.438 -1.693 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -20.243 -8.937 -3.149 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -18.955 -10.159 -3.270 1.00 0.00 H new ATOM 268 N ALA A 21 -16.117 -9.288 -3.186 1.00 0.00 N ATOM 269 CA ALA A 21 -15.035 -10.092 -2.625 1.00 0.00 C ATOM 270 C ALA A 21 -14.006 -9.195 -1.941 1.00 0.00 C ATOM 271 O ALA A 21 -13.895 -9.190 -0.714 1.00 0.00 O ATOM 272 CB ALA A 21 -14.392 -10.953 -3.703 1.00 0.00 C ATOM 0 H ALA A 21 -16.222 -9.371 -4.197 1.00 0.00 H new ATOM 0 HA ALA A 21 -15.450 -10.761 -1.872 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.588 -11.544 -3.265 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -15.141 -11.619 -4.131 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.986 -10.313 -4.486 1.00 0.00 H new ATOM 278 N GLU A 22 -13.145 -8.582 -2.747 1.00 0.00 N ATOM 279 CA GLU A 22 -11.845 -8.111 -2.269 1.00 0.00 C ATOM 280 C GLU A 22 -11.557 -6.712 -2.799 1.00 0.00 C ATOM 281 O GLU A 22 -10.426 -6.231 -2.739 1.00 0.00 O ATOM 282 CB GLU A 22 -10.798 -9.117 -2.735 1.00 0.00 C ATOM 283 CG GLU A 22 -11.037 -10.548 -2.339 1.00 0.00 C ATOM 284 CD GLU A 22 -11.629 -10.813 -0.984 1.00 0.00 C ATOM 285 OE1 GLU A 22 -11.536 -10.051 -0.038 1.00 0.00 O ATOM 286 OE2 GLU A 22 -12.266 -11.886 -0.951 1.00 0.00 O ATOM 0 H GLU A 22 -13.322 -8.399 -3.735 1.00 0.00 H new ATOM 0 HA GLU A 22 -11.831 -8.041 -1.181 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.734 -9.067 -3.822 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.828 -8.810 -2.344 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.694 -10.996 -3.084 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.084 -11.074 -2.396 1.00 0.00 H new ATOM 293 N LYS A 23 -12.585 -6.084 -3.365 1.00 0.00 N ATOM 294 CA LYS A 23 -12.400 -4.904 -4.194 1.00 0.00 C ATOM 295 C LYS A 23 -12.207 -3.662 -3.310 1.00 0.00 C ATOM 296 O LYS A 23 -12.403 -3.737 -2.097 1.00 0.00 O ATOM 297 CB LYS A 23 -13.556 -4.658 -5.152 1.00 0.00 C ATOM 298 CG LYS A 23 -14.925 -5.085 -4.625 1.00 0.00 C ATOM 299 CD LYS A 23 -15.219 -4.567 -3.229 1.00 0.00 C ATOM 300 CE LYS A 23 -16.426 -5.129 -2.602 1.00 0.00 C ATOM 301 NZ LYS A 23 -16.396 -4.970 -1.127 1.00 0.00 N ATOM 0 H LYS A 23 -13.557 -6.377 -3.262 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.511 -5.089 -4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.590 -3.596 -5.393 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.358 -5.190 -6.083 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.697 -4.728 -5.307 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.982 -6.174 -4.621 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.362 -4.780 -2.590 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.321 -3.483 -3.273 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.310 -4.635 -3.004 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.509 -6.186 -2.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.261 -5.376 -0.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.565 -5.463 -0.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.341 -3.959 -0.888 1.00 0.00 H new ATOM 315 N VAL A 24 -11.540 -2.662 -3.878 1.00 0.00 N ATOM 316 CA VAL A 24 -10.746 -1.717 -3.066 1.00 0.00 C ATOM 317 C VAL A 24 -10.629 -0.392 -3.798 1.00 0.00 C ATOM 318 O VAL A 24 -10.770 -0.348 -5.029 1.00 0.00 O ATOM 319 CB VAL A 24 -9.457 -2.393 -2.608 1.00 0.00 C ATOM 320 CG1 VAL A 24 -8.243 -2.133 -3.487 1.00 0.00 C ATOM 321 CG2 VAL A 24 -9.140 -2.106 -1.147 1.00 0.00 C ATOM 0 H VAL A 24 -11.526 -2.478 -4.881 1.00 0.00 H new ATOM 0 HA VAL A 24 -11.237 -1.449 -2.131 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.671 -3.456 -2.716 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.379 -2.656 -3.078 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -8.441 -2.493 -4.496 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -8.038 -1.063 -3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -8.214 -2.609 -0.870 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.026 -1.031 -1.004 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -9.953 -2.471 -0.520 1.00 0.00 H new ATOM 331 N ILE A 25 -10.009 0.579 -3.124 1.00 0.00 N ATOM 332 CA ILE A 25 -9.826 1.905 -3.695 1.00 0.00 C ATOM 333 C ILE A 25 -8.540 2.542 -3.170 1.00 0.00 C ATOM 334 O ILE A 25 -8.288 2.544 -1.965 1.00 0.00 O ATOM 335 CB ILE A 25 -11.084 2.806 -3.402 1.00 0.00 C ATOM 336 CG1 ILE A 25 -11.333 2.850 -1.872 1.00 0.00 C ATOM 337 CG2 ILE A 25 -12.337 2.351 -4.182 1.00 0.00 C ATOM 338 CD1 ILE A 25 -12.021 1.588 -1.299 1.00 0.00 C ATOM 0 H ILE A 25 -9.628 0.467 -2.185 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.729 1.814 -4.777 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.876 3.815 -3.758 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.378 2.990 -1.365 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -11.947 3.720 -1.641 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.173 3.007 -3.942 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.136 2.397 -5.252 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -12.587 1.327 -3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -12.156 1.704 -0.224 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.993 1.456 -1.775 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.399 0.714 -1.494 1.00 0.00 H new ATOM 350 N GLY A 26 -7.856 3.255 -4.058 1.00 0.00 N ATOM 351 CA GLY A 26 -6.791 4.168 -3.664 1.00 0.00 C ATOM 352 C GLY A 26 -6.735 5.361 -4.610 1.00 0.00 C ATOM 353 O GLY A 26 -6.244 5.261 -5.731 1.00 0.00 O ATOM 0 H GLY A 26 -8.023 3.217 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.958 4.513 -2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.835 3.645 -3.671 1.00 0.00 H new ATOM 357 N ALA A 27 -7.168 6.510 -4.098 1.00 0.00 N ATOM 358 CA ALA A 27 -7.237 7.726 -4.896 1.00 0.00 C ATOM 359 C ALA A 27 -8.201 7.539 -6.065 1.00 0.00 C ATOM 360 O ALA A 27 -9.316 8.055 -6.049 1.00 0.00 O ATOM 361 CB ALA A 27 -5.848 8.119 -5.387 1.00 0.00 C ATOM 0 H ALA A 27 -7.476 6.622 -3.132 1.00 0.00 H new ATOM 0 HA ALA A 27 -7.615 8.536 -4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.917 9.030 -5.982 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.195 8.293 -4.531 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.438 7.316 -5.999 1.00 0.00 H new ATOM 367 N GLY A 28 -7.689 6.937 -7.133 1.00 0.00 N ATOM 368 CA GLY A 28 -8.393 6.896 -8.407 1.00 0.00 C ATOM 369 C GLY A 28 -8.269 5.516 -9.041 1.00 0.00 C ATOM 370 O GLY A 28 -8.495 5.344 -10.236 1.00 0.00 O ATOM 0 H GLY A 28 -6.783 6.468 -7.140 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -9.445 7.140 -8.256 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.984 7.650 -9.080 1.00 0.00 H new ATOM 374 N LYS A 29 -7.980 4.529 -8.199 1.00 0.00 N ATOM 375 CA LYS A 29 -7.770 3.164 -8.659 1.00 0.00 C ATOM 376 C LYS A 29 -8.746 2.214 -7.970 1.00 0.00 C ATOM 377 O LYS A 29 -9.089 2.406 -6.804 1.00 0.00 O ATOM 378 CB LYS A 29 -6.341 2.685 -8.392 1.00 0.00 C ATOM 379 CG LYS A 29 -5.400 2.846 -9.586 1.00 0.00 C ATOM 380 CD LYS A 29 -4.302 3.867 -9.346 1.00 0.00 C ATOM 381 CE LYS A 29 -3.105 3.698 -10.185 1.00 0.00 C ATOM 382 NZ LYS A 29 -2.357 2.467 -9.823 1.00 0.00 N ATOM 0 H LYS A 29 -7.886 4.652 -7.191 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.941 3.161 -9.735 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.935 3.238 -7.545 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.369 1.634 -8.103 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.947 1.882 -9.817 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.979 3.143 -10.460 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.709 4.864 -9.516 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -4.004 3.819 -8.299 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.398 3.652 -11.234 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.455 4.566 -10.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.394 2.519 -10.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.307 2.383 -8.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.845 1.636 -10.215 1.00 0.00 H new ATOM 396 N SER A 30 -9.029 1.104 -8.643 1.00 0.00 N ATOM 397 CA SER A 30 -9.740 -0.010 -8.029 1.00 0.00 C ATOM 398 C SER A 30 -8.880 -1.269 -8.056 1.00 0.00 C ATOM 399 O SER A 30 -8.097 -1.474 -8.982 1.00 0.00 O ATOM 400 CB SER A 30 -11.088 -0.248 -8.698 1.00 0.00 C ATOM 401 OG SER A 30 -10.996 -0.133 -10.107 1.00 0.00 O ATOM 0 H SER A 30 -8.775 0.952 -9.619 1.00 0.00 H new ATOM 0 HA SER A 30 -9.938 0.248 -6.989 1.00 0.00 H new ATOM 0 HB2 SER A 30 -11.455 -1.240 -8.436 1.00 0.00 H new ATOM 0 HB3 SER A 30 -11.815 0.471 -8.320 1.00 0.00 H new ATOM 0 HG SER A 30 -11.332 -0.954 -10.525 1.00 0.00 H new ATOM 407 N TRP A 31 -8.920 -2.012 -6.954 1.00 0.00 N ATOM 408 CA TRP A 31 -8.012 -3.127 -6.742 1.00 0.00 C ATOM 409 C TRP A 31 -8.729 -4.241 -5.966 1.00 0.00 C ATOM 410 O TRP A 31 -9.587 -3.956 -5.131 1.00 0.00 O ATOM 411 CB TRP A 31 -6.704 -2.721 -6.087 1.00 0.00 C ATOM 412 CG TRP A 31 -6.391 -1.265 -6.040 1.00 0.00 C ATOM 413 CD1 TRP A 31 -7.219 -0.258 -5.594 1.00 0.00 C ATOM 414 CD2 TRP A 31 -5.080 -0.677 -6.117 1.00 0.00 C ATOM 415 NE1 TRP A 31 -6.554 0.947 -5.645 1.00 0.00 N ATOM 416 CE2 TRP A 31 -5.235 0.712 -5.916 1.00 0.00 C ATOM 417 CE3 TRP A 31 -3.813 -1.195 -6.370 1.00 0.00 C ATOM 418 CZ2 TRP A 31 -4.168 1.595 -5.997 1.00 0.00 C ATOM 419 CZ3 TRP A 31 -2.750 -0.319 -6.437 1.00 0.00 C ATOM 420 CH2 TRP A 31 -2.921 1.052 -6.264 1.00 0.00 C ATOM 0 H TRP A 31 -9.578 -1.858 -6.190 1.00 0.00 H new ATOM 0 HA TRP A 31 -7.727 -3.510 -7.722 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.706 -3.100 -5.065 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -5.892 -3.225 -6.612 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.236 -0.393 -5.256 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.977 1.865 -5.504 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.666 -2.256 -6.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.303 2.658 -5.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.760 -0.706 -6.628 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.065 1.706 -6.339 1.00 0.00 H new ATOM 431 N HIS A 32 -8.174 -5.444 -6.056 1.00 0.00 N ATOM 432 CA HIS A 32 -8.417 -6.485 -5.061 1.00 0.00 C ATOM 433 C HIS A 32 -7.523 -6.238 -3.837 1.00 0.00 C ATOM 434 O HIS A 32 -6.399 -5.754 -3.979 1.00 0.00 O ATOM 435 CB HIS A 32 -8.154 -7.918 -5.574 1.00 0.00 C ATOM 436 CG HIS A 32 -9.132 -8.352 -6.641 1.00 0.00 C ATOM 437 ND1 HIS A 32 -8.778 -8.499 -7.966 1.00 0.00 N ATOM 438 CD2 HIS A 32 -10.252 -9.111 -6.475 1.00 0.00 C ATOM 439 CE1 HIS A 32 -9.754 -9.133 -8.600 1.00 0.00 C ATOM 440 NE2 HIS A 32 -10.639 -9.546 -7.716 1.00 0.00 N ATOM 0 H HIS A 32 -7.549 -5.725 -6.812 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.476 -6.423 -4.812 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.141 -7.975 -5.972 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.207 -8.613 -4.736 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.744 -9.329 -5.539 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.814 -9.286 -9.667 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -11.473 -10.097 -7.921 1.00 0.00 H new ATOM 448 N LYS A 33 -7.904 -6.859 -2.724 1.00 0.00 N ATOM 449 CA LYS A 33 -6.964 -7.200 -1.661 1.00 0.00 C ATOM 450 C LYS A 33 -6.094 -8.379 -2.098 1.00 0.00 C ATOM 451 O LYS A 33 -6.543 -9.224 -2.878 1.00 0.00 O ATOM 452 CB LYS A 33 -7.677 -7.560 -0.360 1.00 0.00 C ATOM 453 CG LYS A 33 -8.568 -8.800 -0.458 1.00 0.00 C ATOM 454 CD LYS A 33 -8.459 -9.707 0.754 1.00 0.00 C ATOM 455 CE LYS A 33 -7.834 -11.014 0.494 1.00 0.00 C ATOM 456 NZ LYS A 33 -6.353 -10.935 0.575 1.00 0.00 N ATOM 0 H LYS A 33 -8.867 -7.138 -2.534 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.347 -6.320 -1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.931 -7.723 0.418 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.286 -6.712 -0.045 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.605 -8.487 -0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.300 -9.363 -1.352 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.885 -9.193 1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.458 -9.872 1.158 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.200 -11.744 1.216 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.127 -11.368 -0.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.938 -11.815 0.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.017 -10.131 0.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.066 -10.804 1.566 1.00 0.00 H new ATOM 470 N SER A 34 -4.789 -8.238 -1.874 1.00 0.00 N ATOM 471 CA SER A 34 -3.779 -9.024 -2.557 1.00 0.00 C ATOM 472 C SER A 34 -3.630 -8.601 -4.016 1.00 0.00 C ATOM 473 O SER A 34 -2.772 -9.133 -4.730 1.00 0.00 O ATOM 474 CB SER A 34 -4.032 -10.522 -2.441 1.00 0.00 C ATOM 475 OG SER A 34 -2.819 -11.254 -2.432 1.00 0.00 O ATOM 0 H SER A 34 -4.406 -7.568 -1.207 1.00 0.00 H new ATOM 0 HA SER A 34 -2.835 -8.821 -2.052 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.589 -10.728 -1.527 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.652 -10.853 -3.274 1.00 0.00 H new ATOM 0 HG SER A 34 -3.015 -12.211 -2.355 1.00 0.00 H new ATOM 481 N CYS A 35 -4.270 -7.494 -4.372 1.00 0.00 N ATOM 482 CA CYS A 35 -3.843 -6.679 -5.511 1.00 0.00 C ATOM 483 C CYS A 35 -3.353 -5.318 -5.009 1.00 0.00 C ATOM 484 O CYS A 35 -2.278 -4.862 -5.400 1.00 0.00 O ATOM 485 CB CYS A 35 -4.967 -6.523 -6.528 1.00 0.00 C ATOM 486 SG CYS A 35 -5.048 -7.840 -7.769 1.00 0.00 S ATOM 0 H CYS A 35 -5.092 -7.135 -3.887 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.021 -7.183 -6.019 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.918 -6.484 -5.996 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.848 -5.567 -7.038 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.289 -8.173 -7.969 1.00 0.00 H new ATOM 491 N PHE A 36 -3.944 -4.907 -3.886 1.00 0.00 N ATOM 492 CA PHE A 36 -3.530 -3.689 -3.202 1.00 0.00 C ATOM 493 C PHE A 36 -2.066 -3.780 -2.782 1.00 0.00 C ATOM 494 O PHE A 36 -1.689 -4.653 -2.001 1.00 0.00 O ATOM 495 CB PHE A 36 -4.391 -3.367 -1.952 1.00 0.00 C ATOM 496 CG PHE A 36 -4.552 -1.889 -1.735 1.00 0.00 C ATOM 497 CD1 PHE A 36 -3.476 -1.026 -1.523 1.00 0.00 C ATOM 498 CD2 PHE A 36 -5.856 -1.403 -1.601 1.00 0.00 C ATOM 499 CE1 PHE A 36 -3.694 0.316 -1.193 1.00 0.00 C ATOM 500 CE2 PHE A 36 -6.094 -0.059 -1.361 1.00 0.00 C ATOM 501 CZ PHE A 36 -5.013 0.802 -1.154 1.00 0.00 C ATOM 0 H PHE A 36 -4.712 -5.403 -3.433 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.671 -2.881 -3.920 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.374 -3.825 -2.063 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.929 -3.813 -1.071 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.466 -1.397 -1.614 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.690 -2.084 -1.686 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.862 0.968 -0.972 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.105 0.319 -1.334 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.192 1.850 -0.962 1.00 0.00 H new ATOM 511 N ARG A 37 -1.235 -2.983 -3.442 1.00 0.00 N ATOM 512 CA ARG A 37 0.211 -3.098 -3.318 1.00 0.00 C ATOM 513 C ARG A 37 0.814 -1.756 -2.902 1.00 0.00 C ATOM 514 O ARG A 37 0.786 -0.795 -3.669 1.00 0.00 O ATOM 515 CB ARG A 37 0.856 -3.565 -4.631 1.00 0.00 C ATOM 516 CG ARG A 37 0.931 -5.076 -4.799 1.00 0.00 C ATOM 517 CD ARG A 37 2.331 -5.535 -5.030 1.00 0.00 C ATOM 518 NE ARG A 37 2.381 -6.822 -5.707 1.00 0.00 N ATOM 519 CZ ARG A 37 3.520 -7.472 -5.961 1.00 0.00 C ATOM 520 NH1 ARG A 37 4.675 -7.080 -5.434 1.00 0.00 N ATOM 521 NH2 ARG A 37 3.488 -8.571 -6.715 1.00 0.00 N ATOM 0 H ARG A 37 -1.542 -2.244 -4.074 1.00 0.00 H new ATOM 0 HA ARG A 37 0.416 -3.846 -2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.293 -3.148 -5.466 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.864 -3.156 -4.691 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.531 -5.562 -3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.305 -5.381 -5.637 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.862 -4.792 -5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.850 -5.608 -4.074 1.00 0.00 H new ATOM 0 HE ARG A 37 1.503 -7.249 -6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.705 -6.266 -4.820 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.531 -7.593 -5.643 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.601 -8.906 -7.090 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.351 -9.077 -6.916 1.00 0.00 H new ATOM 535 N CYS A 38 1.567 -1.791 -1.809 1.00 0.00 N ATOM 536 CA CYS A 38 2.435 -0.692 -1.425 1.00 0.00 C ATOM 537 C CYS A 38 3.498 -0.444 -2.498 1.00 0.00 C ATOM 538 O CYS A 38 4.588 -1.031 -2.421 1.00 0.00 O ATOM 539 CB CYS A 38 3.083 -0.960 -0.064 1.00 0.00 C ATOM 540 SG CYS A 38 3.766 0.514 0.729 1.00 0.00 S ATOM 0 H CYS A 38 1.591 -2.583 -1.166 1.00 0.00 H new ATOM 0 HA CYS A 38 1.827 0.208 -1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.341 -1.406 0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.879 -1.694 -0.190 1.00 0.00 H new ATOM 0 HG CYS A 38 3.607 0.427 2.016 1.00 0.00 H new ATOM 545 N ALA A 39 3.369 0.720 -3.138 1.00 0.00 N ATOM 546 CA ALA A 39 4.376 1.204 -4.068 1.00 0.00 C ATOM 547 C ALA A 39 5.391 2.091 -3.346 1.00 0.00 C ATOM 548 O ALA A 39 6.223 2.736 -3.985 1.00 0.00 O ATOM 549 CB ALA A 39 3.717 1.957 -5.220 1.00 0.00 C ATOM 0 H ALA A 39 2.570 1.344 -3.024 1.00 0.00 H new ATOM 0 HA ALA A 39 4.909 0.347 -4.481 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.484 2.313 -5.908 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.037 1.290 -5.749 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.159 2.807 -4.827 1.00 0.00 H new ATOM 555 N LYS A 40 5.435 1.955 -2.026 1.00 0.00 N ATOM 556 CA LYS A 40 6.577 2.411 -1.240 1.00 0.00 C ATOM 557 C LYS A 40 7.534 1.254 -0.978 1.00 0.00 C ATOM 558 O LYS A 40 8.591 1.152 -1.598 1.00 0.00 O ATOM 559 CB LYS A 40 6.151 3.023 0.092 1.00 0.00 C ATOM 560 CG LYS A 40 6.959 4.258 0.495 1.00 0.00 C ATOM 561 CD LYS A 40 8.453 4.002 0.544 1.00 0.00 C ATOM 562 CE LYS A 40 9.249 4.783 -0.416 1.00 0.00 C ATOM 563 NZ LYS A 40 8.767 6.185 -0.506 1.00 0.00 N ATOM 0 H LYS A 40 4.689 1.530 -1.474 1.00 0.00 H new ATOM 0 HA LYS A 40 7.077 3.184 -1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.097 3.294 0.035 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.245 2.269 0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.757 5.063 -0.212 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.623 4.601 1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.811 4.218 1.551 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.631 2.942 0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.296 4.775 -0.114 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.198 4.315 -1.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.569 6.815 -0.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.064 6.262 -1.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.330 6.460 0.397 1.00 0.00 H new ATOM 577 N CYS A 41 7.150 0.389 -0.042 1.00 0.00 N ATOM 578 CA CYS A 41 8.083 -0.577 0.527 1.00 0.00 C ATOM 579 C CYS A 41 8.162 -1.822 -0.345 1.00 0.00 C ATOM 580 O CYS A 41 9.088 -2.623 -0.227 1.00 0.00 O ATOM 581 CB CYS A 41 7.794 -0.866 1.986 1.00 0.00 C ATOM 582 SG CYS A 41 6.236 -1.682 2.371 1.00 0.00 S ATOM 0 H CYS A 41 6.204 0.338 0.336 1.00 0.00 H new ATOM 0 HA CYS A 41 9.079 -0.134 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 41 8.604 -1.484 2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.824 0.078 2.530 1.00 0.00 H new ATOM 0 HG CYS A 41 5.253 -1.009 1.849 1.00 0.00 H new ATOM 587 N GLY A 42 7.110 -2.036 -1.131 1.00 0.00 N ATOM 588 CA GLY A 42 7.094 -3.114 -2.111 1.00 0.00 C ATOM 589 C GLY A 42 6.378 -4.336 -1.546 1.00 0.00 C ATOM 590 O GLY A 42 6.565 -5.453 -2.029 1.00 0.00 O ATOM 0 H GLY A 42 6.258 -1.476 -1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.594 -2.780 -3.020 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.115 -3.378 -2.387 1.00 0.00 H new ATOM 594 N LYS A 43 5.388 -4.066 -0.699 1.00 0.00 N ATOM 595 CA LYS A 43 4.587 -5.120 -0.096 1.00 0.00 C ATOM 596 C LYS A 43 3.167 -5.097 -0.657 1.00 0.00 C ATOM 597 O LYS A 43 2.413 -4.157 -0.415 1.00 0.00 O ATOM 598 CB LYS A 43 4.519 -4.986 1.428 1.00 0.00 C ATOM 599 CG LYS A 43 5.247 -6.099 2.181 1.00 0.00 C ATOM 600 CD LYS A 43 4.318 -6.955 3.023 1.00 0.00 C ATOM 601 CE LYS A 43 4.641 -8.392 3.035 1.00 0.00 C ATOM 602 NZ LYS A 43 3.499 -9.201 3.529 1.00 0.00 N ATOM 0 H LYS A 43 5.123 -3.122 -0.416 1.00 0.00 H new ATOM 0 HA LYS A 43 5.071 -6.066 -0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.945 -4.026 1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.473 -4.976 1.736 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.767 -6.735 1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.007 -5.657 2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.336 -6.585 4.048 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.299 -6.829 2.656 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.909 -8.714 2.029 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.512 -8.565 3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.759 -10.208 3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.260 -8.909 4.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.676 -9.054 2.911 1.00 0.00 H new ATOM 616 N SER A 44 2.766 -6.223 -1.238 1.00 0.00 N ATOM 617 CA SER A 44 1.365 -6.476 -1.548 1.00 0.00 C ATOM 618 C SER A 44 0.614 -6.912 -0.295 1.00 0.00 C ATOM 619 O SER A 44 0.818 -8.010 0.216 1.00 0.00 O ATOM 620 CB SER A 44 1.218 -7.502 -2.664 1.00 0.00 C ATOM 621 OG SER A 44 1.402 -8.822 -2.184 1.00 0.00 O ATOM 0 H SER A 44 3.397 -6.979 -1.505 1.00 0.00 H new ATOM 0 HA SER A 44 0.924 -5.545 -1.905 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.229 -7.412 -3.114 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.946 -7.294 -3.449 1.00 0.00 H new ATOM 0 HG SER A 44 1.541 -8.801 -1.214 1.00 0.00 H new ATOM 627 N LEU A 45 -0.290 -6.049 0.158 1.00 0.00 N ATOM 628 CA LEU A 45 -1.006 -6.271 1.404 1.00 0.00 C ATOM 629 C LEU A 45 -2.399 -5.646 1.341 1.00 0.00 C ATOM 630 O LEU A 45 -2.779 -5.069 0.323 1.00 0.00 O ATOM 631 CB LEU A 45 -0.139 -5.746 2.556 1.00 0.00 C ATOM 632 CG LEU A 45 0.516 -4.389 2.379 1.00 0.00 C ATOM 633 CD1 LEU A 45 -0.520 -3.297 2.158 1.00 0.00 C ATOM 634 CD2 LEU A 45 1.343 -4.086 3.626 1.00 0.00 C ATOM 0 H LEU A 45 -0.543 -5.186 -0.324 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.177 -7.333 1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.759 -5.706 3.452 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.647 -6.477 2.745 1.00 0.00 H new ATOM 0 HG LEU A 45 1.155 -4.413 1.496 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.017 -2.338 2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.099 -3.521 1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.187 -3.249 3.019 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.822 -3.113 3.517 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.692 -4.074 4.500 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.106 -4.854 3.752 1.00 0.00 H new ATOM 646 N GLU A 46 -3.050 -5.586 2.498 1.00 0.00 N ATOM 647 CA GLU A 46 -4.200 -4.708 2.692 1.00 0.00 C ATOM 648 C GLU A 46 -4.585 -4.673 4.173 1.00 0.00 C ATOM 649 O GLU A 46 -3.991 -3.922 4.947 1.00 0.00 O ATOM 650 CB GLU A 46 -5.336 -5.223 1.822 1.00 0.00 C ATOM 651 CG GLU A 46 -6.616 -4.430 1.871 1.00 0.00 C ATOM 652 CD GLU A 46 -7.418 -4.478 3.141 1.00 0.00 C ATOM 653 OE1 GLU A 46 -7.814 -5.635 3.400 1.00 0.00 O ATOM 654 OE2 GLU A 46 -7.549 -3.534 3.901 1.00 0.00 O ATOM 0 H GLU A 46 -2.800 -6.137 3.319 1.00 0.00 H new ATOM 0 HA GLU A 46 -3.965 -3.685 2.399 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.991 -5.254 0.789 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.556 -6.249 2.116 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.373 -3.387 1.667 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.255 -4.773 1.057 1.00 0.00 H new ATOM 661 N SER A 47 -5.342 -5.684 4.582 1.00 0.00 N ATOM 662 CA SER A 47 -5.625 -5.931 5.986 1.00 0.00 C ATOM 663 C SER A 47 -6.490 -4.824 6.573 1.00 0.00 C ATOM 664 O SER A 47 -7.628 -5.058 6.981 1.00 0.00 O ATOM 665 CB SER A 47 -4.367 -6.177 6.796 1.00 0.00 C ATOM 666 OG SER A 47 -3.799 -4.990 7.307 1.00 0.00 O ATOM 0 H SER A 47 -5.776 -6.355 3.948 1.00 0.00 H new ATOM 0 HA SER A 47 -6.199 -6.856 6.044 1.00 0.00 H new ATOM 0 HB2 SER A 47 -4.600 -6.847 7.623 1.00 0.00 H new ATOM 0 HB3 SER A 47 -3.633 -6.685 6.171 1.00 0.00 H new ATOM 0 HG SER A 47 -4.335 -4.669 8.062 1.00 0.00 H new ATOM 672 N THR A 48 -5.917 -3.628 6.665 1.00 0.00 N ATOM 673 CA THR A 48 -6.516 -2.544 7.432 1.00 0.00 C ATOM 674 C THR A 48 -6.202 -1.199 6.786 1.00 0.00 C ATOM 675 O THR A 48 -7.012 -0.654 6.039 1.00 0.00 O ATOM 676 CB THR A 48 -6.036 -2.565 8.944 1.00 0.00 C ATOM 677 OG1 THR A 48 -4.709 -3.180 8.936 1.00 0.00 O ATOM 678 CG2 THR A 48 -6.998 -3.285 9.888 1.00 0.00 C ATOM 0 H THR A 48 -5.034 -3.386 6.215 1.00 0.00 H new ATOM 0 HA THR A 48 -7.596 -2.691 7.429 1.00 0.00 H new ATOM 0 HB THR A 48 -6.007 -1.549 9.338 1.00 0.00 H new ATOM 0 HG1 THR A 48 -4.643 -3.824 9.672 1.00 0.00 H new ATOM 0 HG21 THR A 48 -6.601 -3.257 10.903 1.00 0.00 H new ATOM 0 HG22 THR A 48 -7.969 -2.790 9.865 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.111 -4.322 9.571 1.00 0.00 H new ATOM 686 N THR A 49 -5.063 -0.630 7.171 1.00 0.00 N ATOM 687 CA THR A 49 -4.762 0.764 6.869 1.00 0.00 C ATOM 688 C THR A 49 -4.101 0.882 5.500 1.00 0.00 C ATOM 689 O THR A 49 -3.121 0.197 5.207 1.00 0.00 O ATOM 690 CB THR A 49 -3.855 1.422 7.990 1.00 0.00 C ATOM 691 OG1 THR A 49 -4.196 0.734 9.237 1.00 0.00 O ATOM 692 CG2 THR A 49 -4.017 2.936 8.109 1.00 0.00 C ATOM 0 H THR A 49 -4.333 -1.115 7.693 1.00 0.00 H new ATOM 0 HA THR A 49 -5.705 1.311 6.849 1.00 0.00 H new ATOM 0 HB THR A 49 -2.803 1.299 7.733 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.660 1.102 9.971 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.364 3.311 8.897 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.750 3.406 7.162 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.053 3.173 8.353 1.00 0.00 H new ATOM 700 N LEU A 50 -4.783 1.589 4.601 1.00 0.00 N ATOM 701 CA LEU A 50 -4.213 1.912 3.299 1.00 0.00 C ATOM 702 C LEU A 50 -4.255 3.422 3.066 1.00 0.00 C ATOM 703 O LEU A 50 -4.954 4.144 3.777 1.00 0.00 O ATOM 704 CB LEU A 50 -4.970 1.100 2.238 1.00 0.00 C ATOM 705 CG LEU A 50 -6.392 1.536 1.926 1.00 0.00 C ATOM 706 CD1 LEU A 50 -6.406 2.651 0.890 1.00 0.00 C ATOM 707 CD2 LEU A 50 -7.170 0.330 1.413 1.00 0.00 C ATOM 0 H LEU A 50 -5.726 1.947 4.751 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.160 1.638 3.241 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.395 1.131 1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.997 0.060 2.562 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.857 1.922 2.833 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.436 2.944 0.685 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.853 3.509 1.272 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.939 2.299 -0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -8.193 0.628 1.185 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -6.694 -0.053 0.511 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.180 -0.448 2.176 1.00 0.00 H new ATOM 719 N ALA A 51 -3.342 3.892 2.225 1.00 0.00 N ATOM 720 CA ALA A 51 -3.027 5.313 2.140 1.00 0.00 C ATOM 721 C ALA A 51 -2.749 5.709 0.692 1.00 0.00 C ATOM 722 O ALA A 51 -1.600 5.718 0.251 1.00 0.00 O ATOM 723 CB ALA A 51 -1.842 5.647 3.039 1.00 0.00 C ATOM 0 H ALA A 51 -2.803 3.305 1.588 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.886 5.887 2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.618 6.711 2.965 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -2.087 5.398 4.072 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -0.972 5.071 2.724 1.00 0.00 H new ATOM 729 N ASP A 52 -3.777 6.259 0.050 1.00 0.00 N ATOM 730 CA ASP A 52 -3.690 6.621 -1.358 1.00 0.00 C ATOM 731 C ASP A 52 -3.172 8.050 -1.507 1.00 0.00 C ATOM 732 O ASP A 52 -3.476 8.917 -0.689 1.00 0.00 O ATOM 733 CB ASP A 52 -5.001 6.354 -2.091 1.00 0.00 C ATOM 734 CG ASP A 52 -6.227 6.774 -1.300 1.00 0.00 C ATOM 735 OD1 ASP A 52 -6.776 5.987 -0.517 1.00 0.00 O ATOM 736 OD2 ASP A 52 -6.659 7.926 -1.520 1.00 0.00 O ATOM 0 H ASP A 52 -4.678 6.463 0.484 1.00 0.00 H new ATOM 0 HA ASP A 52 -2.960 5.976 -1.847 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -4.992 6.885 -3.043 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -5.071 5.291 -2.320 1.00 0.00 H new ATOM 741 N LYS A 53 -2.535 8.308 -2.644 1.00 0.00 N ATOM 742 CA LYS A 53 -2.201 9.667 -3.050 1.00 0.00 C ATOM 743 C LYS A 53 -1.446 9.654 -4.374 1.00 0.00 C ATOM 744 O LYS A 53 -0.478 8.914 -4.543 1.00 0.00 O ATOM 745 CB LYS A 53 -1.350 10.382 -1.999 1.00 0.00 C ATOM 746 CG LYS A 53 -2.069 11.537 -1.301 1.00 0.00 C ATOM 747 CD LYS A 53 -1.235 12.187 -0.213 1.00 0.00 C ATOM 748 CE LYS A 53 -1.527 11.721 1.153 1.00 0.00 C ATOM 749 NZ LYS A 53 -0.285 11.351 1.877 1.00 0.00 N ATOM 0 H LYS A 53 -2.238 7.589 -3.304 1.00 0.00 H new ATOM 0 HA LYS A 53 -3.141 10.208 -3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -1.033 9.658 -1.249 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.447 10.764 -2.475 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.339 12.290 -2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.999 11.169 -0.867 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -0.181 12.006 -0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.387 13.266 -0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.050 12.504 1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -2.195 10.861 1.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.525 11.027 2.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.201 10.587 1.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.341 12.179 1.938 1.00 0.00 H new ATOM 763 N ASP A 54 -1.825 10.575 -5.255 1.00 0.00 N ATOM 764 CA ASP A 54 -1.084 10.818 -6.484 1.00 0.00 C ATOM 765 C ASP A 54 -1.098 9.574 -7.368 1.00 0.00 C ATOM 766 O ASP A 54 -0.205 9.376 -8.190 1.00 0.00 O ATOM 767 CB ASP A 54 0.313 11.368 -6.202 1.00 0.00 C ATOM 768 CG ASP A 54 0.377 12.882 -6.223 1.00 0.00 C ATOM 769 OD1 ASP A 54 -0.333 13.559 -5.465 1.00 0.00 O ATOM 770 OD2 ASP A 54 1.184 13.390 -7.032 1.00 0.00 O ATOM 0 H ASP A 54 -2.647 11.168 -5.137 1.00 0.00 H new ATOM 0 HA ASP A 54 -1.584 11.603 -7.051 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.647 11.011 -5.228 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.008 10.972 -6.942 1.00 0.00 H new ATOM 775 N GLY A 55 -2.226 8.870 -7.332 1.00 0.00 N ATOM 776 CA GLY A 55 -2.445 7.719 -8.194 1.00 0.00 C ATOM 777 C GLY A 55 -2.075 6.429 -7.468 1.00 0.00 C ATOM 778 O GLY A 55 -2.374 5.334 -7.942 1.00 0.00 O ATOM 0 H GLY A 55 -3.006 9.081 -6.709 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.490 7.682 -8.503 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -1.848 7.817 -9.100 1.00 0.00 H new ATOM 782 N GLU A 56 -1.297 6.577 -6.402 1.00 0.00 N ATOM 783 CA GLU A 56 -0.636 5.442 -5.768 1.00 0.00 C ATOM 784 C GLU A 56 -0.942 5.431 -4.266 1.00 0.00 C ATOM 785 O GLU A 56 -1.933 6.018 -3.833 1.00 0.00 O ATOM 786 CB GLU A 56 0.859 5.561 -6.032 1.00 0.00 C ATOM 787 CG GLU A 56 1.464 4.473 -6.881 1.00 0.00 C ATOM 788 CD GLU A 56 2.451 4.882 -7.940 1.00 0.00 C ATOM 789 OE1 GLU A 56 2.247 5.772 -8.748 1.00 0.00 O ATOM 790 OE2 GLU A 56 3.402 4.075 -8.027 1.00 0.00 O ATOM 0 H GLU A 56 -1.108 7.475 -5.957 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.000 4.501 -6.180 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.048 6.520 -6.515 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.378 5.579 -5.074 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.959 3.765 -6.216 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.650 3.937 -7.370 1.00 0.00 H new ATOM 797 N ILE A 57 -0.242 4.556 -3.551 1.00 0.00 N ATOM 798 CA ILE A 57 -0.698 4.093 -2.240 1.00 0.00 C ATOM 799 C ILE A 57 0.498 3.753 -1.360 1.00 0.00 C ATOM 800 O ILE A 57 1.599 3.519 -1.852 1.00 0.00 O ATOM 801 CB ILE A 57 -1.664 2.860 -2.421 1.00 0.00 C ATOM 802 CG1 ILE A 57 -0.882 1.704 -3.097 1.00 0.00 C ATOM 803 CG2 ILE A 57 -2.950 3.222 -3.195 1.00 0.00 C ATOM 804 CD1 ILE A 57 -1.746 0.475 -3.468 1.00 0.00 C ATOM 0 H ILE A 57 0.644 4.152 -3.855 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.255 4.886 -1.741 1.00 0.00 H new ATOM 0 HB ILE A 57 -2.004 2.536 -1.437 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.406 2.084 -4.001 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.084 1.382 -2.428 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.578 2.337 -3.291 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.494 3.997 -2.655 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.687 3.589 -4.187 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -1.118 -0.284 -3.935 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -2.201 0.065 -2.567 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.529 0.777 -4.164 1.00 0.00 H new ATOM 816 N TYR A 58 0.268 3.746 -0.047 1.00 0.00 N ATOM 817 CA TYR A 58 1.210 3.113 0.877 1.00 0.00 C ATOM 818 C TYR A 58 0.453 2.355 1.962 1.00 0.00 C ATOM 819 O TYR A 58 -0.778 2.370 1.999 1.00 0.00 O ATOM 820 CB TYR A 58 2.170 4.148 1.487 1.00 0.00 C ATOM 821 CG TYR A 58 2.626 5.226 0.530 1.00 0.00 C ATOM 822 CD1 TYR A 58 1.715 6.142 -0.014 1.00 0.00 C ATOM 823 CD2 TYR A 58 3.987 5.508 0.389 1.00 0.00 C ATOM 824 CE1 TYR A 58 2.140 7.134 -0.899 1.00 0.00 C ATOM 825 CE2 TYR A 58 4.431 6.529 -0.444 1.00 0.00 C ATOM 826 CZ TYR A 58 3.505 7.336 -1.092 1.00 0.00 C ATOM 827 OH TYR A 58 3.977 8.297 -1.943 1.00 0.00 O ATOM 0 H TYR A 58 -0.550 4.165 0.396 1.00 0.00 H new ATOM 0 HA TYR A 58 1.815 2.399 0.318 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.680 4.620 2.339 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.047 3.628 1.872 1.00 0.00 H new ATOM 0 HD1 TYR A 58 0.671 6.079 0.255 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.709 4.921 0.938 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.419 7.739 -1.429 1.00 0.00 H new ATOM 0 HE2 TYR A 58 5.489 6.693 -0.586 1.00 0.00 H new ATOM 0 HH TYR A 58 4.957 8.283 -1.941 1.00 0.00 H new ATOM 837 N CYS A 59 1.192 1.616 2.797 1.00 0.00 N ATOM 838 CA CYS A 59 0.610 0.460 3.482 1.00 0.00 C ATOM 839 C CYS A 59 0.402 0.746 4.957 1.00 0.00 C ATOM 840 O CYS A 59 1.153 1.507 5.571 1.00 0.00 O ATOM 841 CB CYS A 59 1.335 -0.825 3.167 1.00 0.00 C ATOM 842 SG CYS A 59 2.925 -1.153 3.915 1.00 0.00 S ATOM 0 H CYS A 59 2.173 1.793 3.011 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.390 0.290 3.083 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.672 -1.647 3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.469 -0.866 2.086 1.00 0.00 H new ATOM 0 HG CYS A 59 3.658 -0.080 3.865 1.00 0.00 H new ATOM 847 N LYS A 60 -0.505 -0.016 5.567 1.00 0.00 N ATOM 848 CA LYS A 60 -0.604 -0.102 7.015 1.00 0.00 C ATOM 849 C LYS A 60 0.705 -0.629 7.606 1.00 0.00 C ATOM 850 O LYS A 60 1.188 -0.112 8.614 1.00 0.00 O ATOM 851 CB LYS A 60 -1.741 -1.028 7.456 1.00 0.00 C ATOM 852 CG LYS A 60 -1.732 -2.392 6.766 1.00 0.00 C ATOM 853 CD LYS A 60 -0.616 -3.298 7.251 1.00 0.00 C ATOM 854 CE LYS A 60 -1.030 -4.673 7.572 1.00 0.00 C ATOM 855 NZ LYS A 60 0.139 -5.532 7.890 1.00 0.00 N ATOM 0 H LYS A 60 -1.188 -0.588 5.069 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.809 0.905 7.379 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -1.678 -1.177 8.534 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -2.694 -0.537 7.257 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -2.690 -2.884 6.934 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -1.633 -2.247 5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 60 0.159 -3.337 6.486 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -0.166 -2.853 8.138 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -1.715 -4.660 8.420 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.576 -5.096 6.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.187 -6.494 8.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.780 -5.564 7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 0.645 -5.140 8.710 1.00 0.00 H new ATOM 869 N GLY A 61 1.410 -1.403 6.784 1.00 0.00 N ATOM 870 CA GLY A 61 2.709 -1.941 7.157 1.00 0.00 C ATOM 871 C GLY A 61 3.739 -0.836 7.319 1.00 0.00 C ATOM 872 O GLY A 61 4.834 -1.057 7.842 1.00 0.00 O ATOM 0 H GLY A 61 1.098 -1.671 5.851 1.00 0.00 H new ATOM 0 HA2 GLY A 61 2.620 -2.498 8.090 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.045 -2.646 6.396 1.00 0.00 H new ATOM 876 N CYS A 62 3.338 0.392 6.987 1.00 0.00 N ATOM 877 CA CYS A 62 4.308 1.475 6.802 1.00 0.00 C ATOM 878 C CYS A 62 4.016 2.584 7.821 1.00 0.00 C ATOM 879 O CYS A 62 4.866 2.895 8.655 1.00 0.00 O ATOM 880 CB CYS A 62 4.253 2.015 5.377 1.00 0.00 C ATOM 881 SG CYS A 62 5.552 1.413 4.274 1.00 0.00 S ATOM 0 H CYS A 62 2.365 0.660 6.842 1.00 0.00 H new ATOM 0 HA CYS A 62 5.315 1.092 6.965 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.285 1.759 4.946 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.307 3.103 5.416 1.00 0.00 H new ATOM 0 HG CYS A 62 5.398 1.939 3.095 1.00 0.00 H new ATOM 886 N TYR A 63 2.731 2.906 7.939 1.00 0.00 N ATOM 887 CA TYR A 63 2.220 3.658 9.079 1.00 0.00 C ATOM 888 C TYR A 63 2.472 2.894 10.375 1.00 0.00 C ATOM 889 O TYR A 63 2.639 3.490 11.437 1.00 0.00 O ATOM 890 CB TYR A 63 0.718 3.967 8.906 1.00 0.00 C ATOM 891 CG TYR A 63 0.097 4.699 10.073 1.00 0.00 C ATOM 892 CD1 TYR A 63 0.144 6.092 10.168 1.00 0.00 C ATOM 893 CD2 TYR A 63 -0.596 3.999 11.060 1.00 0.00 C ATOM 894 CE1 TYR A 63 -0.489 6.770 11.210 1.00 0.00 C ATOM 895 CE2 TYR A 63 -1.238 4.658 12.103 1.00 0.00 C ATOM 896 CZ TYR A 63 -1.195 6.044 12.167 1.00 0.00 C ATOM 897 OH TYR A 63 -1.883 6.661 13.175 1.00 0.00 O ATOM 0 H TYR A 63 2.020 2.655 7.252 1.00 0.00 H new ATOM 0 HA TYR A 63 2.752 4.608 9.131 1.00 0.00 H new ATOM 0 HB2 TYR A 63 0.583 4.564 8.004 1.00 0.00 H new ATOM 0 HB3 TYR A 63 0.181 3.031 8.752 1.00 0.00 H new ATOM 0 HD1 TYR A 63 0.681 6.655 9.420 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.635 2.921 11.013 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.432 7.847 11.274 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.767 4.095 12.858 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.311 5.985 13.740 1.00 0.00 H new ATOM 907 N ALA A 64 2.718 1.594 10.224 1.00 0.00 N ATOM 908 CA ALA A 64 2.940 0.722 11.369 1.00 0.00 C ATOM 909 C ALA A 64 4.435 0.585 11.648 1.00 0.00 C ATOM 910 O ALA A 64 4.901 0.902 12.741 1.00 0.00 O ATOM 911 CB ALA A 64 2.302 -0.642 11.127 1.00 0.00 C ATOM 0 H ALA A 64 2.768 1.124 9.320 1.00 0.00 H new ATOM 0 HA ALA A 64 2.470 1.166 12.247 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.476 -1.283 11.991 1.00 0.00 H new ATOM 0 HB2 ALA A 64 1.229 -0.520 10.975 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.744 -1.098 10.241 1.00 0.00 H new ATOM 917 N LYS A 65 5.188 0.365 10.572 1.00 0.00 N ATOM 918 CA LYS A 65 6.636 0.254 10.660 1.00 0.00 C ATOM 919 C LYS A 65 7.239 1.551 11.194 1.00 0.00 C ATOM 920 O LYS A 65 8.152 1.527 12.017 1.00 0.00 O ATOM 921 CB LYS A 65 7.268 -0.064 9.303 1.00 0.00 C ATOM 922 CG LYS A 65 8.768 -0.348 9.369 1.00 0.00 C ATOM 923 CD LYS A 65 9.617 0.909 9.312 1.00 0.00 C ATOM 924 CE LYS A 65 9.419 1.736 8.112 1.00 0.00 C ATOM 925 NZ LYS A 65 9.995 1.091 6.905 1.00 0.00 N ATOM 0 H LYS A 65 4.815 0.260 9.629 1.00 0.00 H new ATOM 0 HA LYS A 65 6.850 -0.568 11.344 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.763 -0.929 8.872 1.00 0.00 H new ATOM 0 HB3 LYS A 65 7.096 0.774 8.628 1.00 0.00 H new ATOM 0 HG2 LYS A 65 8.989 -0.887 10.290 1.00 0.00 H new ATOM 0 HG3 LYS A 65 9.044 -1.003 8.543 1.00 0.00 H new ATOM 0 HD2 LYS A 65 9.403 1.515 10.192 1.00 0.00 H new ATOM 0 HD3 LYS A 65 10.667 0.623 9.369 1.00 0.00 H new ATOM 0 HE2 LYS A 65 8.354 1.909 7.960 1.00 0.00 H new ATOM 0 HE3 LYS A 65 9.882 2.711 8.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 9.838 1.701 6.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 11.016 0.949 7.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 9.535 0.171 6.750 1.00 0.00 H new ATOM 939 N ASN A 66 6.548 2.651 10.907 1.00 0.00 N ATOM 940 CA ASN A 66 6.978 3.966 11.358 1.00 0.00 C ATOM 941 C ASN A 66 6.140 4.420 12.549 1.00 0.00 C ATOM 942 O ASN A 66 6.000 5.616 12.801 1.00 0.00 O ATOM 943 CB ASN A 66 7.026 4.970 10.209 1.00 0.00 C ATOM 944 CG ASN A 66 8.376 5.646 10.059 1.00 0.00 C ATOM 945 OD1 ASN A 66 8.477 6.880 10.119 1.00 0.00 O ATOM 946 ND2 ASN A 66 9.420 4.842 9.862 1.00 0.00 N ATOM 0 H ASN A 66 5.686 2.655 10.362 1.00 0.00 H new ATOM 0 HA ASN A 66 8.006 3.901 11.714 1.00 0.00 H new ATOM 0 HB2 ASN A 66 6.778 4.459 9.279 1.00 0.00 H new ATOM 0 HB3 ASN A 66 6.262 5.731 10.368 1.00 0.00 H new ATOM 0 HD21 ASN A 66 10.354 5.237 9.753 1.00 0.00 H new ATOM 0 HD22 ASN A 66 9.285 3.832 9.820 1.00 0.00 H new