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 58 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 63 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 38 CYS SG : rot 153:sc= 0.317 USER MOD Set 2.2: A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.3: A 41 CYS SG : rot -52:sc= 0.429 USER MOD Set 2.4: A 59 CYS SG : rot -174:sc= -4.7! USER MOD Set 2.5: A 62 CYS SG : rot 73:sc= 0.318 USER MOD Set 3.1: A 11 CYS SG : rot 165:sc= 0.163 USER MOD Set 3.2: A 14 CYS SG : rot -56:sc= 0.0309 USER MOD Set 3.3: A 32 HIS : no HD1:sc= -7.11! C(o=-7.4!,f=-14!) USER MOD Set 3.4: A 35 CYS SG : rot -179:sc= -0.444 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 143:sc= 0.0589 (180deg=-0.862) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 90:sc= 1.13 USER MOD Single : A 33 LYS NZ :NH3+ 154:sc= -0.191 (180deg=-0.988) USER MOD Single : A 34 SER OG : rot -43:sc= 0.341 USER MOD Single : A 43 LYS NZ :NH3+ -115:sc= -2! (180deg=-2.6!) USER MOD Single : A 44 SER OG : rot 180:sc= -0.416 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 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 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc= -0.138 K(o=-0.14,f=-2) USER MOD ----------------------------------------------------------------- ATOM 122 N GLY A 10 -14.339 -3.439 -10.272 1.00 0.00 N ATOM 123 CA GLY A 10 -13.481 -4.390 -10.968 1.00 0.00 C ATOM 124 C GLY A 10 -12.020 -3.956 -10.879 1.00 0.00 C ATOM 125 O GLY A 10 -11.689 -3.007 -10.170 1.00 0.00 O ATOM 0 HA2 GLY A 10 -13.599 -5.382 -10.532 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.782 -4.463 -12.013 1.00 0.00 H new ATOM 129 N CYS A 11 -11.144 -4.749 -11.491 1.00 0.00 N ATOM 130 CA CYS A 11 -9.720 -4.715 -11.155 1.00 0.00 C ATOM 131 C CYS A 11 -8.889 -4.648 -12.452 1.00 0.00 C ATOM 132 O CYS A 11 -8.549 -5.681 -13.052 1.00 0.00 O ATOM 133 CB CYS A 11 -9.333 -5.932 -10.325 1.00 0.00 C ATOM 134 SG CYS A 11 -7.798 -5.748 -9.386 1.00 0.00 S ATOM 0 H CYS A 11 -11.391 -5.420 -12.218 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.515 -3.828 -10.556 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -10.143 -6.154 -9.631 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.237 -6.792 -10.988 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.724 -6.684 -8.487 1.00 0.00 H new ATOM 139 N PRO A 12 -8.408 -3.429 -12.765 1.00 0.00 N ATOM 140 CA PRO A 12 -7.382 -3.217 -13.820 1.00 0.00 C ATOM 141 C PRO A 12 -6.073 -3.954 -13.552 1.00 0.00 C ATOM 142 O PRO A 12 -5.177 -3.968 -14.394 1.00 0.00 O ATOM 143 CB PRO A 12 -7.199 -1.710 -13.945 1.00 0.00 C ATOM 144 CG PRO A 12 -8.026 -1.029 -12.896 1.00 0.00 C ATOM 145 CD PRO A 12 -8.618 -2.140 -12.039 1.00 0.00 C ATOM 0 HA PRO A 12 -7.720 -3.645 -14.764 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.148 -1.447 -13.825 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.500 -1.375 -14.938 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.415 -0.356 -12.294 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.812 -0.426 -13.350 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.136 -2.168 -11.062 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.680 -1.966 -11.866 1.00 0.00 H new ATOM 153 N ARG A 13 -5.923 -4.422 -12.318 1.00 0.00 N ATOM 154 CA ARG A 13 -4.632 -4.882 -11.819 1.00 0.00 C ATOM 155 C ARG A 13 -4.357 -6.306 -12.289 1.00 0.00 C ATOM 156 O ARG A 13 -3.292 -6.593 -12.834 1.00 0.00 O ATOM 157 CB ARG A 13 -4.559 -4.814 -10.288 1.00 0.00 C ATOM 158 CG ARG A 13 -5.155 -3.554 -9.678 1.00 0.00 C ATOM 159 CD ARG A 13 -4.547 -2.321 -10.257 1.00 0.00 C ATOM 160 NE ARG A 13 -3.454 -1.814 -9.442 1.00 0.00 N ATOM 161 CZ ARG A 13 -2.605 -0.872 -9.858 1.00 0.00 C ATOM 162 NH1 ARG A 13 -2.819 -0.191 -10.980 1.00 0.00 N ATOM 163 NH2 ARG A 13 -1.547 -0.569 -9.106 1.00 0.00 N ATOM 0 H ARG A 13 -6.683 -4.493 -11.642 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.869 -4.216 -12.222 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.075 -5.681 -9.874 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.515 -4.890 -9.984 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.232 -3.542 -9.846 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.001 -3.564 -8.599 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.181 -2.535 -11.261 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.313 -1.551 -10.355 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.330 -2.198 -8.505 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.647 -0.384 -11.544 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.155 0.524 -11.277 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.393 -1.055 -8.223 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.891 0.149 -9.414 1.00 0.00 H new ATOM 177 N CYS A 14 -5.222 -7.220 -11.856 1.00 0.00 N ATOM 178 CA CYS A 14 -5.108 -8.620 -12.240 1.00 0.00 C ATOM 179 C CYS A 14 -5.870 -8.882 -13.535 1.00 0.00 C ATOM 180 O CYS A 14 -5.506 -9.766 -14.310 1.00 0.00 O ATOM 181 CB CYS A 14 -5.561 -9.547 -11.117 1.00 0.00 C ATOM 182 SG CYS A 14 -7.230 -9.230 -10.496 1.00 0.00 S ATOM 0 H CYS A 14 -6.008 -7.014 -11.240 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.056 -8.839 -12.422 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.510 -10.576 -11.472 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.858 -9.461 -10.288 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.322 -7.991 -10.112 1.00 0.00 H new ATOM 187 N GLY A 15 -6.764 -7.952 -13.860 1.00 0.00 N ATOM 188 CA GLY A 15 -7.514 -8.004 -15.104 1.00 0.00 C ATOM 189 C GLY A 15 -8.941 -8.480 -14.848 1.00 0.00 C ATOM 190 O GLY A 15 -9.852 -8.183 -15.620 1.00 0.00 O ATOM 0 H GLY A 15 -6.985 -7.149 -13.272 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.531 -7.017 -15.567 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.020 -8.677 -15.805 1.00 0.00 H new ATOM 194 N GLN A 16 -9.149 -9.020 -13.651 1.00 0.00 N ATOM 195 CA GLN A 16 -10.471 -9.433 -13.209 1.00 0.00 C ATOM 196 C GLN A 16 -11.276 -8.224 -12.736 1.00 0.00 C ATOM 197 O GLN A 16 -10.732 -7.135 -12.564 1.00 0.00 O ATOM 198 CB GLN A 16 -10.423 -10.515 -12.127 1.00 0.00 C ATOM 199 CG GLN A 16 -10.444 -11.929 -12.676 1.00 0.00 C ATOM 200 CD GLN A 16 -11.838 -12.433 -12.958 1.00 0.00 C ATOM 201 OE1 GLN A 16 -12.441 -12.137 -13.986 1.00 0.00 O ATOM 202 NE2 GLN A 16 -12.316 -13.302 -12.069 1.00 0.00 N ATOM 0 H GLN A 16 -8.410 -9.182 -12.967 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.971 -9.878 -14.069 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.521 -10.380 -11.531 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.272 -10.383 -11.456 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.858 -11.965 -13.595 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -9.960 -12.597 -11.963 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -11.780 -13.518 -11.228 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -13.218 -13.751 -12.229 1.00 0.00 H new ATOM 211 N ALA A 17 -12.535 -8.473 -12.396 1.00 0.00 N ATOM 212 CA ALA A 17 -13.323 -7.526 -11.613 1.00 0.00 C ATOM 213 C ALA A 17 -14.017 -8.251 -10.461 1.00 0.00 C ATOM 214 O ALA A 17 -13.788 -9.439 -10.241 1.00 0.00 O ATOM 215 CB ALA A 17 -14.337 -6.820 -12.506 1.00 0.00 C ATOM 0 H ALA A 17 -13.034 -9.325 -12.651 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.660 -6.771 -11.192 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -14.919 -6.116 -11.910 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -13.813 -6.281 -13.296 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -15.005 -7.557 -12.951 1.00 0.00 H new ATOM 221 N VAL A 18 -14.644 -7.457 -9.596 1.00 0.00 N ATOM 222 CA VAL A 18 -15.218 -7.964 -8.362 1.00 0.00 C ATOM 223 C VAL A 18 -16.729 -7.699 -8.344 1.00 0.00 C ATOM 224 O VAL A 18 -17.170 -6.631 -8.771 1.00 0.00 O ATOM 225 CB VAL A 18 -14.496 -7.414 -7.120 1.00 0.00 C ATOM 226 CG1 VAL A 18 -14.733 -8.275 -5.879 1.00 0.00 C ATOM 227 CG2 VAL A 18 -13.007 -7.215 -7.353 1.00 0.00 C ATOM 0 H VAL A 18 -14.765 -6.454 -9.733 1.00 0.00 H new ATOM 0 HA VAL A 18 -15.070 -9.043 -8.325 1.00 0.00 H new ATOM 0 HB VAL A 18 -14.937 -6.434 -6.935 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -14.202 -7.844 -5.030 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -15.800 -8.311 -5.659 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -14.366 -9.285 -6.061 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.546 -6.825 -6.446 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.549 -8.169 -7.612 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.858 -6.507 -8.168 1.00 0.00 H new ATOM 237 N TYR A 19 -17.415 -8.483 -7.514 1.00 0.00 N ATOM 238 CA TYR A 19 -18.852 -8.328 -7.337 1.00 0.00 C ATOM 239 C TYR A 19 -19.147 -7.444 -6.132 1.00 0.00 C ATOM 240 O TYR A 19 -20.147 -7.619 -5.437 1.00 0.00 O ATOM 241 CB TYR A 19 -19.541 -9.703 -7.201 1.00 0.00 C ATOM 242 CG TYR A 19 -18.949 -10.783 -8.076 1.00 0.00 C ATOM 243 CD1 TYR A 19 -17.824 -11.510 -7.678 1.00 0.00 C ATOM 244 CD2 TYR A 19 -19.517 -11.081 -9.315 1.00 0.00 C ATOM 245 CE1 TYR A 19 -17.294 -12.518 -8.480 1.00 0.00 C ATOM 246 CE2 TYR A 19 -19.010 -12.095 -10.119 1.00 0.00 C ATOM 247 CZ TYR A 19 -17.908 -12.822 -9.693 1.00 0.00 C ATOM 248 OH TYR A 19 -17.469 -13.846 -10.486 1.00 0.00 O ATOM 0 H TYR A 19 -16.998 -9.229 -6.957 1.00 0.00 H new ATOM 0 HA TYR A 19 -19.258 -7.840 -8.223 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -19.485 -10.023 -6.161 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -20.598 -9.593 -7.444 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -17.357 -11.286 -6.731 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -20.369 -10.512 -9.657 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -16.414 -13.059 -8.164 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -19.471 -12.316 -11.070 1.00 0.00 H new ATOM 0 HH TYR A 19 -18.028 -13.900 -11.289 1.00 0.00 H new ATOM 258 N ALA A 20 -18.323 -6.412 -5.961 1.00 0.00 N ATOM 259 CA ALA A 20 -18.305 -5.651 -4.717 1.00 0.00 C ATOM 260 C ALA A 20 -17.902 -6.558 -3.552 1.00 0.00 C ATOM 261 O ALA A 20 -18.767 -7.122 -2.879 1.00 0.00 O ATOM 262 CB ALA A 20 -19.660 -5.001 -4.469 1.00 0.00 C ATOM 0 H ALA A 20 -17.662 -6.086 -6.666 1.00 0.00 H new ATOM 0 HA ALA A 20 -17.565 -4.855 -4.799 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -19.628 -4.437 -3.537 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -19.896 -4.327 -5.292 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -20.427 -5.773 -4.400 1.00 0.00 H new ATOM 268 N ALA A 21 -16.637 -6.977 -3.592 1.00 0.00 N ATOM 269 CA ALA A 21 -16.118 -7.946 -2.639 1.00 0.00 C ATOM 270 C ALA A 21 -14.824 -7.435 -2.010 1.00 0.00 C ATOM 271 O ALA A 21 -14.687 -7.417 -0.787 1.00 0.00 O ATOM 272 CB ALA A 21 -15.904 -9.297 -3.314 1.00 0.00 C ATOM 0 H ALA A 21 -15.954 -6.656 -4.279 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.851 -8.080 -1.843 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.515 -10.010 -2.587 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.853 -9.661 -3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.191 -9.187 -4.131 1.00 0.00 H new ATOM 278 N GLU A 22 -13.815 -7.273 -2.861 1.00 0.00 N ATOM 279 CA GLU A 22 -12.478 -6.917 -2.407 1.00 0.00 C ATOM 280 C GLU A 22 -12.069 -5.564 -2.989 1.00 0.00 C ATOM 281 O GLU A 22 -10.894 -5.312 -3.235 1.00 0.00 O ATOM 282 CB GLU A 22 -11.521 -8.023 -2.829 1.00 0.00 C ATOM 283 CG GLU A 22 -12.042 -9.431 -2.713 1.00 0.00 C ATOM 284 CD GLU A 22 -12.566 -9.874 -1.375 1.00 0.00 C ATOM 285 OE1 GLU A 22 -11.975 -9.703 -0.323 1.00 0.00 O ATOM 286 OE2 GLU A 22 -13.590 -10.582 -1.486 1.00 0.00 O ATOM 0 H GLU A 22 -13.900 -7.383 -3.871 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.453 -6.821 -1.322 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.231 -7.849 -3.865 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.616 -7.942 -2.227 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.841 -9.554 -3.444 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.240 -10.110 -3.001 1.00 0.00 H new ATOM 293 N LYS A 23 -13.072 -4.737 -3.264 1.00 0.00 N ATOM 294 CA LYS A 23 -12.876 -3.538 -4.070 1.00 0.00 C ATOM 295 C LYS A 23 -12.448 -2.370 -3.186 1.00 0.00 C ATOM 296 O LYS A 23 -13.261 -1.801 -2.458 1.00 0.00 O ATOM 297 CB LYS A 23 -14.145 -3.150 -4.829 1.00 0.00 C ATOM 298 CG LYS A 23 -15.409 -3.151 -3.966 1.00 0.00 C ATOM 299 CD LYS A 23 -15.911 -1.757 -3.643 1.00 0.00 C ATOM 300 CE LYS A 23 -16.784 -1.672 -2.461 1.00 0.00 C ATOM 301 NZ LYS A 23 -16.118 -2.221 -1.253 1.00 0.00 N ATOM 0 H LYS A 23 -14.029 -4.875 -2.940 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.095 -3.763 -4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.011 -2.157 -5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.284 -3.840 -5.661 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.194 -3.702 -4.483 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.206 -3.682 -3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.052 -1.103 -3.490 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.454 -1.373 -4.506 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.060 -0.632 -2.285 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -17.708 -2.219 -2.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.381 -1.653 -0.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -16.419 -3.206 -1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.086 -2.190 -1.381 1.00 0.00 H new ATOM 315 N VAL A 24 -11.210 -1.929 -3.380 1.00 0.00 N ATOM 316 CA VAL A 24 -10.754 -0.650 -2.850 1.00 0.00 C ATOM 317 C VAL A 24 -10.826 0.425 -3.934 1.00 0.00 C ATOM 318 O VAL A 24 -11.010 0.111 -5.111 1.00 0.00 O ATOM 319 CB VAL A 24 -9.351 -0.795 -2.229 1.00 0.00 C ATOM 320 CG1 VAL A 24 -9.364 -1.602 -0.935 1.00 0.00 C ATOM 321 CG2 VAL A 24 -8.356 -1.377 -3.220 1.00 0.00 C ATOM 0 H VAL A 24 -10.501 -2.442 -3.904 1.00 0.00 H new ATOM 0 HA VAL A 24 -11.415 -0.328 -2.045 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.025 0.214 -1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -8.350 -1.673 -0.540 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -10.004 -1.108 -0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -9.747 -2.603 -1.134 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.379 -1.464 -2.746 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -8.694 -2.363 -3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -8.281 -0.722 -4.088 1.00 0.00 H new ATOM 331 N ILE A 25 -10.405 1.629 -3.560 1.00 0.00 N ATOM 332 CA ILE A 25 -10.262 2.725 -4.504 1.00 0.00 C ATOM 333 C ILE A 25 -8.997 3.526 -4.205 1.00 0.00 C ATOM 334 O ILE A 25 -8.542 3.577 -3.065 1.00 0.00 O ATOM 335 CB ILE A 25 -11.548 3.638 -4.483 1.00 0.00 C ATOM 336 CG1 ILE A 25 -11.670 4.307 -3.089 1.00 0.00 C ATOM 337 CG2 ILE A 25 -12.828 2.871 -4.876 1.00 0.00 C ATOM 338 CD1 ILE A 25 -11.263 5.800 -3.059 1.00 0.00 C ATOM 0 H ILE A 25 -10.156 1.869 -2.600 1.00 0.00 H new ATOM 0 HA ILE A 25 -10.162 2.316 -5.509 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.436 4.413 -5.241 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -12.700 4.217 -2.745 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -11.048 3.759 -2.381 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.682 3.548 -4.845 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -12.718 2.472 -5.884 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -12.990 2.050 -4.177 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.379 6.188 -2.047 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -10.223 5.900 -3.369 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.901 6.365 -3.739 1.00 0.00 H new ATOM 350 N GLY A 26 -8.542 4.266 -5.209 1.00 0.00 N ATOM 351 CA GLY A 26 -7.478 5.242 -5.028 1.00 0.00 C ATOM 352 C GLY A 26 -7.669 6.422 -5.975 1.00 0.00 C ATOM 353 O GLY A 26 -7.154 6.430 -7.090 1.00 0.00 O ATOM 0 H GLY A 26 -8.897 4.207 -6.163 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.471 5.594 -3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.511 4.773 -5.212 1.00 0.00 H new ATOM 357 N ALA A 27 -8.447 7.399 -5.520 1.00 0.00 N ATOM 358 CA ALA A 27 -8.887 8.493 -6.377 1.00 0.00 C ATOM 359 C ALA A 27 -9.724 7.954 -7.534 1.00 0.00 C ATOM 360 O ALA A 27 -10.935 8.164 -7.583 1.00 0.00 O ATOM 361 CB ALA A 27 -7.684 9.280 -6.889 1.00 0.00 C ATOM 0 H ALA A 27 -8.786 7.455 -4.560 1.00 0.00 H new ATOM 0 HA ALA A 27 -9.511 9.170 -5.794 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.027 10.094 -7.528 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.131 9.690 -6.044 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.034 8.619 -7.462 1.00 0.00 H new ATOM 367 N GLY A 28 -9.025 7.478 -8.561 1.00 0.00 N ATOM 368 CA GLY A 28 -9.674 6.941 -9.747 1.00 0.00 C ATOM 369 C GLY A 28 -9.569 5.419 -9.769 1.00 0.00 C ATOM 370 O GLY A 28 -10.233 4.753 -10.561 1.00 0.00 O ATOM 0 H GLY A 28 -8.006 7.455 -8.593 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.722 7.240 -9.762 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.211 7.357 -10.642 1.00 0.00 H new ATOM 374 N LYS A 29 -8.625 4.901 -8.991 1.00 0.00 N ATOM 375 CA LYS A 29 -8.248 3.497 -9.064 1.00 0.00 C ATOM 376 C LYS A 29 -9.344 2.621 -8.462 1.00 0.00 C ATOM 377 O LYS A 29 -10.089 3.058 -7.586 1.00 0.00 O ATOM 378 CB LYS A 29 -6.934 3.221 -8.332 1.00 0.00 C ATOM 379 CG LYS A 29 -5.710 3.177 -9.249 1.00 0.00 C ATOM 380 CD LYS A 29 -5.574 4.413 -10.119 1.00 0.00 C ATOM 381 CE LYS A 29 -5.351 4.144 -11.548 1.00 0.00 C ATOM 382 NZ LYS A 29 -6.493 4.610 -12.374 1.00 0.00 N ATOM 0 H LYS A 29 -8.104 5.438 -8.298 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.114 3.257 -10.119 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.782 3.992 -7.576 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.016 2.270 -7.806 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.812 3.067 -8.641 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.773 2.296 -9.887 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.477 5.014 -10.014 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -4.746 5.014 -9.744 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.438 4.641 -11.875 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.204 3.075 -11.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.303 4.405 -13.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.360 4.117 -12.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.617 5.635 -12.248 1.00 0.00 H new ATOM 396 N SER A 30 -9.326 1.346 -8.837 1.00 0.00 N ATOM 397 CA SER A 30 -10.120 0.331 -8.158 1.00 0.00 C ATOM 398 C SER A 30 -9.395 -1.014 -8.191 1.00 0.00 C ATOM 399 O SER A 30 -8.894 -1.429 -9.235 1.00 0.00 O ATOM 400 CB SER A 30 -11.515 0.219 -8.756 1.00 0.00 C ATOM 401 OG SER A 30 -11.471 -0.226 -10.100 1.00 0.00 O ATOM 0 H SER A 30 -8.766 0.991 -9.612 1.00 0.00 H new ATOM 0 HA SER A 30 -10.241 0.634 -7.118 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.112 -0.473 -8.162 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.011 1.189 -8.709 1.00 0.00 H new ATOM 0 HG SER A 30 -11.514 -1.205 -10.122 1.00 0.00 H new ATOM 407 N TRP A 31 -9.172 -1.570 -7.004 1.00 0.00 N ATOM 408 CA TRP A 31 -8.238 -2.672 -6.829 1.00 0.00 C ATOM 409 C TRP A 31 -8.962 -3.873 -6.207 1.00 0.00 C ATOM 410 O TRP A 31 -10.064 -3.724 -5.680 1.00 0.00 O ATOM 411 CB TRP A 31 -7.008 -2.265 -6.028 1.00 0.00 C ATOM 412 CG TRP A 31 -6.639 -0.821 -6.094 1.00 0.00 C ATOM 413 CD1 TRP A 31 -7.437 0.248 -5.771 1.00 0.00 C ATOM 414 CD2 TRP A 31 -5.303 -0.293 -6.196 1.00 0.00 C ATOM 415 NE1 TRP A 31 -6.711 1.414 -5.818 1.00 0.00 N ATOM 416 CE2 TRP A 31 -5.403 1.111 -6.073 1.00 0.00 C ATOM 417 CE3 TRP A 31 -4.061 -0.877 -6.413 1.00 0.00 C ATOM 418 CZ2 TRP A 31 -4.296 1.942 -6.175 1.00 0.00 C ATOM 419 CZ3 TRP A 31 -2.956 -0.052 -6.491 1.00 0.00 C ATOM 420 CH2 TRP A 31 -3.068 1.331 -6.383 1.00 0.00 C ATOM 0 H TRP A 31 -9.631 -1.271 -6.144 1.00 0.00 H new ATOM 0 HA TRP A 31 -7.867 -2.965 -7.811 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -7.173 -2.531 -4.984 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -6.159 -2.854 -6.377 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -8.485 0.182 -5.517 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -7.087 2.353 -5.684 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.962 -1.947 -6.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.386 3.015 -6.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.981 -0.491 -6.640 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.181 1.941 -6.463 1.00 0.00 H new ATOM 431 N HIS A 32 -8.211 -4.955 -6.029 1.00 0.00 N ATOM 432 CA HIS A 32 -8.583 -6.010 -5.091 1.00 0.00 C ATOM 433 C HIS A 32 -7.910 -5.765 -3.739 1.00 0.00 C ATOM 434 O HIS A 32 -6.800 -5.234 -3.684 1.00 0.00 O ATOM 435 CB HIS A 32 -8.218 -7.434 -5.579 1.00 0.00 C ATOM 436 CG HIS A 32 -9.209 -7.980 -6.566 1.00 0.00 C ATOM 437 ND1 HIS A 32 -8.893 -8.284 -7.872 1.00 0.00 N ATOM 438 CD2 HIS A 32 -10.409 -8.578 -6.328 1.00 0.00 C ATOM 439 CE1 HIS A 32 -9.957 -8.822 -8.451 1.00 0.00 C ATOM 440 NE2 HIS A 32 -10.858 -9.072 -7.525 1.00 0.00 N ATOM 0 H HIS A 32 -7.336 -5.125 -6.525 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.669 -5.967 -5.005 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.229 -7.414 -6.036 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.159 -8.104 -4.721 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.912 -8.650 -5.375 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -10.066 -9.022 -9.507 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -11.745 -9.554 -7.674 1.00 0.00 H new ATOM 448 N LYS A 33 -8.450 -6.425 -2.719 1.00 0.00 N ATOM 449 CA LYS A 33 -7.798 -6.520 -1.422 1.00 0.00 C ATOM 450 C LYS A 33 -6.442 -7.207 -1.556 1.00 0.00 C ATOM 451 O LYS A 33 -5.419 -6.660 -1.146 1.00 0.00 O ATOM 452 CB LYS A 33 -8.648 -7.294 -0.412 1.00 0.00 C ATOM 453 CG LYS A 33 -9.478 -6.402 0.512 1.00 0.00 C ATOM 454 CD LYS A 33 -10.640 -7.133 1.159 1.00 0.00 C ATOM 455 CE LYS A 33 -10.690 -7.038 2.627 1.00 0.00 C ATOM 456 NZ LYS A 33 -10.483 -5.642 3.088 1.00 0.00 N ATOM 0 H LYS A 33 -9.348 -6.906 -2.770 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.666 -5.501 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -9.318 -7.963 -0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.994 -7.920 0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.833 -5.996 1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.861 -5.555 -0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.571 -6.738 0.752 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.590 -8.185 0.879 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.654 -7.401 2.984 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.926 -7.683 3.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.939 -5.511 4.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.464 -5.452 3.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.901 -4.984 2.400 1.00 0.00 H new ATOM 470 N SER A 34 -6.426 -8.271 -2.357 1.00 0.00 N ATOM 471 CA SER A 34 -5.212 -9.039 -2.582 1.00 0.00 C ATOM 472 C SER A 34 -4.510 -8.577 -3.856 1.00 0.00 C ATOM 473 O SER A 34 -3.559 -9.215 -4.313 1.00 0.00 O ATOM 474 CB SER A 34 -5.494 -10.536 -2.622 1.00 0.00 C ATOM 475 OG SER A 34 -4.300 -11.291 -2.515 1.00 0.00 O ATOM 0 H SER A 34 -7.243 -8.618 -2.860 1.00 0.00 H new ATOM 0 HA SER A 34 -4.544 -8.858 -1.740 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.169 -10.802 -1.808 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.003 -10.787 -3.553 1.00 0.00 H new ATOM 0 HG SER A 34 -3.605 -10.885 -3.074 1.00 0.00 H new ATOM 481 N CYS A 35 -4.829 -7.355 -4.267 1.00 0.00 N ATOM 482 CA CYS A 35 -4.076 -6.658 -5.297 1.00 0.00 C ATOM 483 C CYS A 35 -3.514 -5.347 -4.750 1.00 0.00 C ATOM 484 O CYS A 35 -2.426 -4.922 -5.137 1.00 0.00 O ATOM 485 CB CYS A 35 -4.929 -6.419 -6.541 1.00 0.00 C ATOM 486 SG CYS A 35 -5.043 -7.841 -7.654 1.00 0.00 S ATOM 0 H CYS A 35 -5.616 -6.823 -3.895 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.239 -7.290 -5.595 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.934 -6.136 -6.228 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.517 -5.574 -7.092 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.771 -7.528 -8.684 1.00 0.00 H new ATOM 491 N PHE A 36 -4.120 -4.896 -3.653 1.00 0.00 N ATOM 492 CA PHE A 36 -3.647 -3.721 -2.939 1.00 0.00 C ATOM 493 C PHE A 36 -2.216 -3.941 -2.442 1.00 0.00 C ATOM 494 O PHE A 36 -1.920 -4.982 -1.850 1.00 0.00 O ATOM 495 CB PHE A 36 -4.537 -3.323 -1.735 1.00 0.00 C ATOM 496 CG PHE A 36 -4.695 -1.833 -1.606 1.00 0.00 C ATOM 497 CD1 PHE A 36 -3.614 -0.955 -1.534 1.00 0.00 C ATOM 498 CD2 PHE A 36 -5.987 -1.351 -1.379 1.00 0.00 C ATOM 499 CE1 PHE A 36 -3.818 0.404 -1.272 1.00 0.00 C ATOM 500 CE2 PHE A 36 -6.218 0.003 -1.191 1.00 0.00 C ATOM 501 CZ PHE A 36 -5.131 0.879 -1.112 1.00 0.00 C ATOM 0 H PHE A 36 -4.944 -5.333 -3.241 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.688 -2.903 -3.658 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.520 -3.781 -1.846 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.102 -3.720 -0.818 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.611 -1.327 -1.682 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.816 -2.042 -1.350 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.978 1.079 -1.194 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.227 0.377 -1.106 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.302 1.929 -0.927 1.00 0.00 H new ATOM 511 N ARG A 37 -1.304 -3.165 -3.027 1.00 0.00 N ATOM 512 CA ARG A 37 0.121 -3.347 -2.806 1.00 0.00 C ATOM 513 C ARG A 37 0.811 -1.991 -2.652 1.00 0.00 C ATOM 514 O ARG A 37 0.888 -1.220 -3.610 1.00 0.00 O ATOM 515 CB ARG A 37 0.780 -4.133 -3.946 1.00 0.00 C ATOM 516 CG ARG A 37 0.495 -3.589 -5.338 1.00 0.00 C ATOM 517 CD ARG A 37 1.652 -2.814 -5.874 1.00 0.00 C ATOM 518 NE ARG A 37 1.266 -1.478 -6.303 1.00 0.00 N ATOM 519 CZ ARG A 37 1.962 -0.767 -7.193 1.00 0.00 C ATOM 520 NH1 ARG A 37 2.946 -1.311 -7.902 1.00 0.00 N ATOM 521 NH2 ARG A 37 1.622 0.503 -7.418 1.00 0.00 N ATOM 0 H ARG A 37 -1.534 -2.400 -3.661 1.00 0.00 H new ATOM 0 HA ARG A 37 0.236 -3.924 -1.888 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.858 -4.142 -3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.442 -5.168 -3.899 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.266 -4.415 -6.012 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.388 -2.950 -5.306 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.424 -2.739 -5.108 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.089 -3.352 -6.715 1.00 0.00 H new ATOM 0 HE ARG A 37 0.423 -1.065 -5.904 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.185 -2.294 -7.772 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.462 -0.745 -8.576 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.839 0.919 -6.913 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.145 1.059 -8.095 1.00 0.00 H new ATOM 535 N CYS A 38 1.549 -1.857 -1.559 1.00 0.00 N ATOM 536 CA CYS A 38 2.508 -0.778 -1.383 1.00 0.00 C ATOM 537 C CYS A 38 3.559 -0.803 -2.497 1.00 0.00 C ATOM 538 O CYS A 38 4.603 -1.451 -2.333 1.00 0.00 O ATOM 539 CB CYS A 38 3.159 -0.868 -0.009 1.00 0.00 C ATOM 540 SG CYS A 38 4.075 0.614 0.493 1.00 0.00 S ATOM 0 H CYS A 38 1.498 -2.497 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 38 1.979 0.173 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.385 -1.069 0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.839 -1.720 0.001 1.00 0.00 H new ATOM 0 HG CYS A 38 4.087 0.698 1.790 1.00 0.00 H new ATOM 545 N ALA A 39 3.502 0.239 -3.329 1.00 0.00 N ATOM 546 CA ALA A 39 4.521 0.478 -4.338 1.00 0.00 C ATOM 547 C ALA A 39 5.626 1.379 -3.785 1.00 0.00 C ATOM 548 O ALA A 39 6.494 1.831 -4.532 1.00 0.00 O ATOM 549 CB ALA A 39 3.897 1.089 -5.589 1.00 0.00 C ATOM 0 H ALA A 39 2.753 0.932 -3.319 1.00 0.00 H new ATOM 0 HA ALA A 39 4.969 -0.477 -4.611 1.00 0.00 H new ATOM 0 HB1 ALA A 39 4.673 1.262 -6.335 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.150 0.406 -5.994 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.422 2.036 -5.333 1.00 0.00 H new ATOM 555 N LYS A 40 5.736 1.379 -2.460 1.00 0.00 N ATOM 556 CA LYS A 40 6.845 2.021 -1.774 1.00 0.00 C ATOM 557 C LYS A 40 7.842 0.978 -1.278 1.00 0.00 C ATOM 558 O LYS A 40 8.988 0.944 -1.722 1.00 0.00 O ATOM 559 CB LYS A 40 6.371 2.858 -0.582 1.00 0.00 C ATOM 560 CG LYS A 40 7.023 4.238 -0.496 1.00 0.00 C ATOM 561 CD LYS A 40 7.305 4.674 0.931 1.00 0.00 C ATOM 562 CE LYS A 40 8.663 4.377 1.412 1.00 0.00 C ATOM 563 NZ LYS A 40 8.634 3.563 2.653 1.00 0.00 N ATOM 0 H LYS A 40 5.061 0.936 -1.837 1.00 0.00 H new ATOM 0 HA LYS A 40 7.324 2.683 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.290 2.981 -0.644 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.577 2.311 0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.957 4.228 -1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.372 4.971 -0.972 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.135 5.748 1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 40 6.587 4.189 1.592 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.216 3.844 0.639 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.196 5.309 1.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.607 3.371 2.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.128 4.083 3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.147 2.663 2.467 1.00 0.00 H new ATOM 577 N CYS A 41 7.459 0.300 -0.197 1.00 0.00 N ATOM 578 CA CYS A 41 8.298 -0.728 0.396 1.00 0.00 C ATOM 579 C CYS A 41 8.257 -2.004 -0.443 1.00 0.00 C ATOM 580 O CYS A 41 9.264 -2.698 -0.578 1.00 0.00 O ATOM 581 CB CYS A 41 7.994 -0.952 1.863 1.00 0.00 C ATOM 582 SG CYS A 41 6.379 -1.626 2.283 1.00 0.00 S ATOM 0 H CYS A 41 6.571 0.448 0.283 1.00 0.00 H new ATOM 0 HA CYS A 41 9.329 -0.375 0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 41 8.753 -1.623 2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 41 8.105 0.002 2.379 1.00 0.00 H new ATOM 0 HG CYS A 41 5.451 -0.919 1.709 1.00 0.00 H new ATOM 587 N GLY A 42 7.188 -2.113 -1.233 1.00 0.00 N ATOM 588 CA GLY A 42 7.060 -3.181 -2.212 1.00 0.00 C ATOM 589 C GLY A 42 6.045 -4.217 -1.741 1.00 0.00 C ATOM 590 O GLY A 42 5.618 -5.077 -2.509 1.00 0.00 O ATOM 0 H GLY A 42 6.397 -1.469 -1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.749 -2.768 -3.171 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.028 -3.657 -2.369 1.00 0.00 H new ATOM 594 N LYS A 43 5.758 -4.184 -0.444 1.00 0.00 N ATOM 595 CA LYS A 43 4.967 -5.226 0.196 1.00 0.00 C ATOM 596 C LYS A 43 3.494 -5.076 -0.171 1.00 0.00 C ATOM 597 O LYS A 43 2.915 -3.998 -0.051 1.00 0.00 O ATOM 598 CB LYS A 43 5.108 -5.193 1.719 1.00 0.00 C ATOM 599 CG LYS A 43 5.985 -6.310 2.284 1.00 0.00 C ATOM 600 CD LYS A 43 5.574 -7.691 1.804 1.00 0.00 C ATOM 601 CE LYS A 43 6.644 -8.463 1.153 1.00 0.00 C ATOM 602 NZ LYS A 43 7.454 -7.612 0.245 1.00 0.00 N ATOM 0 H LYS A 43 6.064 -3.443 0.186 1.00 0.00 H new ATOM 0 HA LYS A 43 5.345 -6.182 -0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.527 -4.231 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.117 -5.261 2.167 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.022 -6.128 2.002 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.941 -6.282 3.373 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.202 -8.260 2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.745 -7.585 1.104 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.290 -8.904 1.912 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.208 -9.287 0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.330 -7.934 -0.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.143 -6.623 0.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.458 -7.682 0.508 1.00 0.00 H new ATOM 616 N SER A 44 2.901 -6.175 -0.630 1.00 0.00 N ATOM 617 CA SER A 44 1.446 -6.275 -0.711 1.00 0.00 C ATOM 618 C SER A 44 0.840 -6.234 0.687 1.00 0.00 C ATOM 619 O SER A 44 1.370 -6.825 1.624 1.00 0.00 O ATOM 620 CB SER A 44 1.016 -7.524 -1.466 1.00 0.00 C ATOM 621 OG SER A 44 0.766 -7.247 -2.832 1.00 0.00 O ATOM 0 H SER A 44 3.402 -7.004 -0.950 1.00 0.00 H new ATOM 0 HA SER A 44 1.073 -5.419 -1.273 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.793 -8.285 -1.385 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.117 -7.936 -1.007 1.00 0.00 H new ATOM 0 HG SER A 44 0.494 -8.070 -3.288 1.00 0.00 H new ATOM 627 N LEU A 45 -0.283 -5.526 0.812 1.00 0.00 N ATOM 628 CA LEU A 45 -1.130 -5.650 1.990 1.00 0.00 C ATOM 629 C LEU A 45 -2.519 -5.062 1.707 1.00 0.00 C ATOM 630 O LEU A 45 -2.926 -4.986 0.545 1.00 0.00 O ATOM 631 CB LEU A 45 -0.416 -5.030 3.188 1.00 0.00 C ATOM 632 CG LEU A 45 0.366 -3.749 2.990 1.00 0.00 C ATOM 633 CD1 LEU A 45 -0.548 -2.593 2.609 1.00 0.00 C ATOM 634 CD2 LEU A 45 1.105 -3.426 4.290 1.00 0.00 C ATOM 0 H LEU A 45 -0.623 -4.865 0.114 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.303 -6.697 2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.165 -4.844 3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.271 -5.777 3.586 1.00 0.00 H new ATOM 0 HG LEU A 45 1.075 -3.888 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.046 -1.689 2.474 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.065 -2.829 1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.280 -2.432 3.400 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.674 -2.505 4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.383 -3.300 5.097 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.784 -4.242 4.535 1.00 0.00 H new ATOM 646 N GLU A 46 -3.341 -5.060 2.756 1.00 0.00 N ATOM 647 CA GLU A 46 -4.787 -4.939 2.618 1.00 0.00 C ATOM 648 C GLU A 46 -5.440 -4.777 3.988 1.00 0.00 C ATOM 649 O GLU A 46 -4.759 -4.555 4.988 1.00 0.00 O ATOM 650 CB GLU A 46 -5.293 -6.182 1.893 1.00 0.00 C ATOM 651 CG GLU A 46 -5.230 -7.466 2.676 1.00 0.00 C ATOM 652 CD GLU A 46 -3.942 -7.793 3.380 1.00 0.00 C ATOM 653 OE1 GLU A 46 -3.081 -8.244 2.594 1.00 0.00 O ATOM 654 OE2 GLU A 46 -3.710 -7.504 4.541 1.00 0.00 O ATOM 0 H GLU A 46 -3.022 -5.142 3.721 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.047 -4.053 2.039 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.327 -6.010 1.595 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -4.714 -6.307 0.978 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.024 -7.443 3.423 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.457 -8.286 1.995 1.00 0.00 H new ATOM 661 N SER A 47 -6.724 -5.117 4.047 1.00 0.00 N ATOM 662 CA SER A 47 -7.466 -5.149 5.293 1.00 0.00 C ATOM 663 C SER A 47 -7.684 -3.738 5.828 1.00 0.00 C ATOM 664 O SER A 47 -8.730 -3.132 5.606 1.00 0.00 O ATOM 665 CB SER A 47 -6.807 -6.044 6.333 1.00 0.00 C ATOM 666 OG SER A 47 -7.628 -7.151 6.661 1.00 0.00 O ATOM 0 H SER A 47 -7.275 -5.377 3.229 1.00 0.00 H new ATOM 0 HA SER A 47 -8.441 -5.586 5.080 1.00 0.00 H new ATOM 0 HB2 SER A 47 -5.849 -6.400 5.954 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.598 -5.465 7.233 1.00 0.00 H new ATOM 0 HG SER A 47 -7.176 -7.707 7.330 1.00 0.00 H new ATOM 672 N THR A 48 -6.710 -3.261 6.594 1.00 0.00 N ATOM 673 CA THR A 48 -6.824 -1.983 7.280 1.00 0.00 C ATOM 674 C THR A 48 -5.438 -1.383 7.514 1.00 0.00 C ATOM 675 O THR A 48 -5.236 -0.623 8.460 1.00 0.00 O ATOM 676 CB THR A 48 -7.608 -2.122 8.651 1.00 0.00 C ATOM 677 OG1 THR A 48 -7.426 -3.510 9.079 1.00 0.00 O ATOM 678 CG2 THR A 48 -9.083 -1.737 8.561 1.00 0.00 C ATOM 0 H THR A 48 -5.827 -3.745 6.755 1.00 0.00 H new ATOM 0 HA THR A 48 -7.398 -1.312 6.641 1.00 0.00 H new ATOM 0 HB THR A 48 -7.207 -1.419 9.381 1.00 0.00 H new ATOM 0 HG1 THR A 48 -7.892 -3.654 9.929 1.00 0.00 H new ATOM 0 HG21 THR A 48 -9.551 -1.858 9.538 1.00 0.00 H new ATOM 0 HG22 THR A 48 -9.169 -0.698 8.244 1.00 0.00 H new ATOM 0 HG23 THR A 48 -9.583 -2.380 7.837 1.00 0.00 H new ATOM 686 N THR A 49 -4.462 -1.933 6.799 1.00 0.00 N ATOM 687 CA THR A 49 -3.060 -1.611 7.024 1.00 0.00 C ATOM 688 C THR A 49 -2.455 -0.978 5.776 1.00 0.00 C ATOM 689 O THR A 49 -1.292 -1.205 5.448 1.00 0.00 O ATOM 690 CB THR A 49 -2.235 -2.888 7.472 1.00 0.00 C ATOM 691 OG1 THR A 49 -3.197 -3.781 8.119 1.00 0.00 O ATOM 692 CG2 THR A 49 -1.047 -2.570 8.377 1.00 0.00 C ATOM 0 H THR A 49 -4.620 -2.610 6.052 1.00 0.00 H new ATOM 0 HA THR A 49 -3.006 -0.889 7.839 1.00 0.00 H new ATOM 0 HB THR A 49 -1.773 -3.355 6.602 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.739 -4.595 8.417 1.00 0.00 H new ATOM 0 HG21 THR A 49 -0.533 -3.494 8.641 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.358 -1.908 7.853 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.401 -2.080 9.284 1.00 0.00 H new ATOM 700 N LEU A 50 -3.202 -0.038 5.200 1.00 0.00 N ATOM 701 CA LEU A 50 -2.793 0.617 3.966 1.00 0.00 C ATOM 702 C LEU A 50 -3.182 2.091 3.991 1.00 0.00 C ATOM 703 O LEU A 50 -4.026 2.507 4.782 1.00 0.00 O ATOM 704 CB LEU A 50 -3.402 -0.166 2.792 1.00 0.00 C ATOM 705 CG LEU A 50 -4.919 -0.231 2.722 1.00 0.00 C ATOM 706 CD1 LEU A 50 -5.503 1.102 2.278 1.00 0.00 C ATOM 707 CD2 LEU A 50 -5.315 -1.330 1.743 1.00 0.00 C ATOM 0 H LEU A 50 -4.095 0.285 5.572 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.709 0.608 3.849 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.038 0.276 1.864 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -3.020 -1.186 2.830 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.315 -0.452 3.713 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -6.590 1.027 2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -5.219 1.878 2.989 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -5.119 1.357 1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.402 -1.389 1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.908 -1.103 0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -4.919 -2.285 2.088 1.00 0.00 H new ATOM 719 N ALA A 51 -2.655 2.833 3.023 1.00 0.00 N ATOM 720 CA ALA A 51 -3.040 4.222 2.821 1.00 0.00 C ATOM 721 C ALA A 51 -2.972 4.582 1.338 1.00 0.00 C ATOM 722 O ALA A 51 -1.887 4.647 0.758 1.00 0.00 O ATOM 723 CB ALA A 51 -2.151 5.145 3.649 1.00 0.00 C ATOM 0 H ALA A 51 -1.956 2.492 2.363 1.00 0.00 H new ATOM 0 HA ALA A 51 -4.069 4.353 3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.451 6.180 3.487 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -2.254 4.898 4.706 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.112 5.017 3.346 1.00 0.00 H new ATOM 729 N ASP A 52 -4.091 5.100 0.835 1.00 0.00 N ATOM 730 CA ASP A 52 -4.198 5.456 -0.573 1.00 0.00 C ATOM 731 C ASP A 52 -4.610 6.918 -0.723 1.00 0.00 C ATOM 732 O ASP A 52 -5.478 7.402 0.003 1.00 0.00 O ATOM 733 CB ASP A 52 -5.085 4.475 -1.337 1.00 0.00 C ATOM 734 CG ASP A 52 -6.432 4.246 -0.675 1.00 0.00 C ATOM 735 OD1 ASP A 52 -6.562 3.398 0.219 1.00 0.00 O ATOM 736 OD2 ASP A 52 -7.389 4.914 -1.123 1.00 0.00 O ATOM 0 H ASP A 52 -4.933 5.281 1.382 1.00 0.00 H new ATOM 0 HA ASP A 52 -3.216 5.366 -1.038 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -5.243 4.850 -2.348 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -4.566 3.521 -1.429 1.00 0.00 H new ATOM 741 N LYS A 53 -4.107 7.546 -1.779 1.00 0.00 N ATOM 742 CA LYS A 53 -4.598 8.849 -2.210 1.00 0.00 C ATOM 743 C LYS A 53 -3.816 9.338 -3.423 1.00 0.00 C ATOM 744 O LYS A 53 -2.781 8.772 -3.779 1.00 0.00 O ATOM 745 CB LYS A 53 -4.492 9.892 -1.095 1.00 0.00 C ATOM 746 CG LYS A 53 -5.720 10.796 -0.975 1.00 0.00 C ATOM 747 CD LYS A 53 -6.636 10.407 0.169 1.00 0.00 C ATOM 748 CE LYS A 53 -8.055 10.737 -0.035 1.00 0.00 C ATOM 749 NZ LYS A 53 -8.917 9.534 0.095 1.00 0.00 N ATOM 0 H LYS A 53 -3.354 7.171 -2.356 1.00 0.00 H new ATOM 0 HA LYS A 53 -5.649 8.725 -2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.335 9.380 -0.145 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -3.613 10.511 -1.272 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -5.393 11.826 -0.836 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -6.281 10.763 -1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -6.548 9.334 0.337 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.290 10.901 1.077 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -8.364 11.488 0.693 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -8.189 11.177 -1.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -9.911 9.801 -0.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.638 8.828 -0.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -8.807 9.129 1.047 1.00 0.00 H new ATOM 763 N ASP A 54 -4.450 10.224 -4.189 1.00 0.00 N ATOM 764 CA ASP A 54 -3.771 10.904 -5.284 1.00 0.00 C ATOM 765 C ASP A 54 -3.283 9.896 -6.320 1.00 0.00 C ATOM 766 O ASP A 54 -2.489 10.230 -7.199 1.00 0.00 O ATOM 767 CB ASP A 54 -2.694 11.858 -4.778 1.00 0.00 C ATOM 768 CG ASP A 54 -1.424 11.158 -4.334 1.00 0.00 C ATOM 769 OD1 ASP A 54 -0.573 10.799 -5.161 1.00 0.00 O ATOM 770 OD2 ASP A 54 -1.305 10.955 -3.105 1.00 0.00 O ATOM 0 H ASP A 54 -5.429 10.485 -4.070 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.486 11.545 -5.800 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -2.450 12.569 -5.567 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -3.093 12.433 -3.943 1.00 0.00 H new ATOM 775 N GLY A 55 -3.879 8.708 -6.288 1.00 0.00 N ATOM 776 CA GLY A 55 -3.743 7.747 -7.375 1.00 0.00 C ATOM 777 C GLY A 55 -2.759 6.647 -6.993 1.00 0.00 C ATOM 778 O GLY A 55 -2.707 5.598 -7.635 1.00 0.00 O ATOM 0 H GLY A 55 -4.464 8.387 -5.516 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.715 7.310 -7.606 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.399 8.254 -8.276 1.00 0.00 H new ATOM 782 N GLU A 56 -1.828 7.005 -6.112 1.00 0.00 N ATOM 783 CA GLU A 56 -0.834 6.056 -5.624 1.00 0.00 C ATOM 784 C GLU A 56 -0.996 5.862 -4.114 1.00 0.00 C ATOM 785 O GLU A 56 -1.984 6.311 -3.533 1.00 0.00 O ATOM 786 CB GLU A 56 0.545 6.596 -5.975 1.00 0.00 C ATOM 787 CG GLU A 56 0.757 8.067 -5.734 1.00 0.00 C ATOM 788 CD GLU A 56 1.832 8.467 -4.762 1.00 0.00 C ATOM 789 OE1 GLU A 56 2.867 7.781 -4.902 1.00 0.00 O ATOM 790 OE2 GLU A 56 1.764 9.447 -4.040 1.00 0.00 O ATOM 0 H GLU A 56 -1.742 7.944 -5.723 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.966 5.080 -6.091 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.288 6.043 -5.400 1.00 0.00 H new ATOM 0 HB3 GLU A 56 0.738 6.389 -7.028 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.980 8.535 -6.693 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.185 8.489 -5.385 1.00 0.00 H new ATOM 797 N ILE A 57 -0.157 4.991 -3.559 1.00 0.00 N ATOM 798 CA ILE A 57 -0.435 4.375 -2.263 1.00 0.00 C ATOM 799 C ILE A 57 0.860 3.918 -1.602 1.00 0.00 C ATOM 800 O ILE A 57 1.693 3.263 -2.228 1.00 0.00 O ATOM 801 CB ILE A 57 -1.466 3.198 -2.439 1.00 0.00 C ATOM 802 CG1 ILE A 57 -0.807 2.044 -3.238 1.00 0.00 C ATOM 803 CG2 ILE A 57 -2.790 3.665 -3.088 1.00 0.00 C ATOM 804 CD1 ILE A 57 -1.664 0.757 -3.329 1.00 0.00 C ATOM 0 H ILE A 57 0.721 4.695 -3.986 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.888 5.111 -1.599 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.735 2.831 -1.449 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.591 2.394 -4.247 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.149 1.798 -2.775 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.466 2.816 -3.187 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.254 4.427 -2.461 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -2.585 4.082 -4.074 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -1.128 0.003 -3.904 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.859 0.378 -2.326 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.610 0.984 -3.821 1.00 0.00 H new ATOM 816 N TYR A 58 0.986 4.196 -0.305 1.00 0.00 N ATOM 817 CA TYR A 58 1.886 3.409 0.550 1.00 0.00 C ATOM 818 C TYR A 58 1.165 3.047 1.850 1.00 0.00 C ATOM 819 O TYR A 58 -0.047 3.260 1.962 1.00 0.00 O ATOM 820 CB TYR A 58 3.196 4.153 0.817 1.00 0.00 C ATOM 821 CG TYR A 58 3.029 5.574 1.311 1.00 0.00 C ATOM 822 CD1 TYR A 58 2.681 5.846 2.637 1.00 0.00 C ATOM 823 CD2 TYR A 58 3.076 6.641 0.414 1.00 0.00 C ATOM 824 CE1 TYR A 58 2.424 7.147 3.066 1.00 0.00 C ATOM 825 CE2 TYR A 58 2.839 7.947 0.828 1.00 0.00 C ATOM 826 CZ TYR A 58 2.511 8.197 2.154 1.00 0.00 C ATOM 827 OH TYR A 58 2.321 9.497 2.532 1.00 0.00 O ATOM 0 H TYR A 58 0.488 4.946 0.174 1.00 0.00 H new ATOM 0 HA TYR A 58 2.153 2.488 0.031 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.772 3.593 1.553 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.782 4.169 -0.102 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.610 5.032 3.343 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.301 6.449 -0.625 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.160 7.339 4.095 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.910 8.762 0.123 1.00 0.00 H new ATOM 0 HH TYR A 58 2.424 10.083 1.753 1.00 0.00 H new ATOM 837 N CYS A 59 1.833 2.285 2.728 1.00 0.00 N ATOM 838 CA CYS A 59 1.131 1.269 3.516 1.00 0.00 C ATOM 839 C CYS A 59 1.112 1.572 4.992 1.00 0.00 C ATOM 840 O CYS A 59 1.747 2.524 5.477 1.00 0.00 O ATOM 841 CB CYS A 59 1.552 -0.137 3.142 1.00 0.00 C ATOM 842 SG CYS A 59 3.090 -0.799 3.725 1.00 0.00 S ATOM 0 H CYS A 59 2.835 2.351 2.906 1.00 0.00 H new ATOM 0 HA CYS A 59 0.077 1.317 3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.763 -0.810 3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.571 -0.189 2.053 1.00 0.00 H new ATOM 0 HG CYS A 59 3.296 -1.961 3.180 1.00 0.00 H new ATOM 847 N LYS A 60 0.059 1.063 5.667 1.00 0.00 N ATOM 848 CA LYS A 60 0.071 1.021 7.124 1.00 0.00 C ATOM 849 C LYS A 60 0.793 -0.242 7.616 1.00 0.00 C ATOM 850 O LYS A 60 1.292 -0.243 8.752 1.00 0.00 O ATOM 851 CB LYS A 60 -1.339 1.039 7.710 1.00 0.00 C ATOM 852 CG LYS A 60 -1.575 2.157 8.727 1.00 0.00 C ATOM 853 CD LYS A 60 -2.999 2.193 9.252 1.00 0.00 C ATOM 854 CE LYS A 60 -3.116 2.235 10.718 1.00 0.00 C ATOM 855 NZ LYS A 60 -4.392 1.630 11.179 1.00 0.00 N ATOM 0 H LYS A 60 -0.783 0.688 5.231 1.00 0.00 H new ATOM 0 HA LYS A 60 0.598 1.914 7.461 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.058 1.143 6.897 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -1.535 0.079 8.188 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -0.889 2.030 9.564 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -1.340 3.116 8.265 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -3.502 3.066 8.836 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -3.529 1.314 8.884 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.277 1.703 11.167 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -3.058 3.269 11.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -4.443 1.676 12.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -5.192 2.153 10.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -4.436 0.637 10.874 1.00 0.00 H new ATOM 869 N GLY A 61 1.251 -1.037 6.649 1.00 0.00 N ATOM 870 CA GLY A 61 2.418 -1.900 6.812 1.00 0.00 C ATOM 871 C GLY A 61 3.640 -1.069 7.184 1.00 0.00 C ATOM 872 O GLY A 61 4.694 -1.604 7.533 1.00 0.00 O ATOM 0 H GLY A 61 0.820 -1.100 5.727 1.00 0.00 H new ATOM 0 HA2 GLY A 61 2.225 -2.643 7.586 1.00 0.00 H new ATOM 0 HA3 GLY A 61 2.608 -2.445 5.888 1.00 0.00 H new ATOM 876 N CYS A 62 3.533 0.245 6.987 1.00 0.00 N ATOM 877 CA CYS A 62 4.723 1.100 6.831 1.00 0.00 C ATOM 878 C CYS A 62 4.710 2.118 7.997 1.00 0.00 C ATOM 879 O CYS A 62 5.467 1.945 8.951 1.00 0.00 O ATOM 880 CB CYS A 62 4.667 1.847 5.504 1.00 0.00 C ATOM 881 SG CYS A 62 5.948 1.430 4.298 1.00 0.00 S ATOM 0 H CYS A 62 2.645 0.743 6.931 1.00 0.00 H new ATOM 0 HA CYS A 62 5.630 0.496 6.843 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.694 1.663 5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 62 4.725 2.916 5.710 1.00 0.00 H new ATOM 0 HG CYS A 62 5.710 0.252 3.802 1.00 0.00 H new ATOM 886 N TYR A 63 3.549 2.768 8.110 1.00 0.00 N ATOM 887 CA TYR A 63 3.220 3.559 9.285 1.00 0.00 C ATOM 888 C TYR A 63 3.222 2.682 10.538 1.00 0.00 C ATOM 889 O TYR A 63 3.498 3.165 11.636 1.00 0.00 O ATOM 890 CB TYR A 63 1.858 4.266 9.117 1.00 0.00 C ATOM 891 CG TYR A 63 1.908 5.514 8.265 1.00 0.00 C ATOM 892 CD1 TYR A 63 2.590 5.534 7.046 1.00 0.00 C ATOM 893 CD2 TYR A 63 1.377 6.713 8.739 1.00 0.00 C ATOM 894 CE1 TYR A 63 2.737 6.714 6.318 1.00 0.00 C ATOM 895 CE2 TYR A 63 1.489 7.893 8.012 1.00 0.00 C ATOM 896 CZ TYR A 63 2.163 7.891 6.799 1.00 0.00 C ATOM 897 OH TYR A 63 2.308 9.082 6.143 1.00 0.00 O ATOM 0 H TYR A 63 2.822 2.758 7.395 1.00 0.00 H new ATOM 0 HA TYR A 63 3.984 4.328 9.399 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.150 3.566 8.674 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.473 4.528 10.103 1.00 0.00 H new ATOM 0 HD1 TYR A 63 3.012 4.618 6.660 1.00 0.00 H new ATOM 0 HD2 TYR A 63 0.868 6.725 9.691 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.290 6.717 5.390 1.00 0.00 H new ATOM 0 HE2 TYR A 63 1.054 8.806 8.389 1.00 0.00 H new ATOM 0 HH TYR A 63 1.834 9.786 6.634 1.00 0.00 H new ATOM 907 N ALA A 64 3.205 1.373 10.303 1.00 0.00 N ATOM 908 CA ALA A 64 3.472 0.394 11.346 1.00 0.00 C ATOM 909 C ALA A 64 4.963 0.066 11.399 1.00 0.00 C ATOM 910 O ALA A 64 5.601 0.216 12.441 1.00 0.00 O ATOM 911 CB ALA A 64 2.643 -0.866 11.122 1.00 0.00 C ATOM 0 H ALA A 64 3.007 0.965 9.389 1.00 0.00 H new ATOM 0 HA ALA A 64 3.184 0.821 12.307 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.856 -1.587 11.912 1.00 0.00 H new ATOM 0 HB2 ALA A 64 1.583 -0.612 11.139 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.897 -1.301 10.155 1.00 0.00 H new ATOM 917 N LYS A 65 5.448 -0.558 10.331 1.00 0.00 N ATOM 918 CA LYS A 65 6.741 -1.233 10.352 1.00 0.00 C ATOM 919 C LYS A 65 7.855 -0.242 10.665 1.00 0.00 C ATOM 920 O LYS A 65 8.675 -0.473 11.552 1.00 0.00 O ATOM 921 CB LYS A 65 7.043 -1.920 9.020 1.00 0.00 C ATOM 922 CG LYS A 65 8.366 -2.687 9.003 1.00 0.00 C ATOM 923 CD LYS A 65 9.023 -2.713 7.635 1.00 0.00 C ATOM 924 CE LYS A 65 10.349 -2.078 7.571 1.00 0.00 C ATOM 925 NZ LYS A 65 11.411 -3.067 7.257 1.00 0.00 N ATOM 0 H LYS A 65 4.962 -0.610 9.436 1.00 0.00 H new ATOM 0 HA LYS A 65 6.692 -1.994 11.131 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.232 -2.609 8.786 1.00 0.00 H new ATOM 0 HB3 LYS A 65 7.060 -1.168 8.231 1.00 0.00 H new ATOM 0 HG2 LYS A 65 9.051 -2.234 9.720 1.00 0.00 H new ATOM 0 HG3 LYS A 65 8.190 -3.710 9.334 1.00 0.00 H new ATOM 0 HD2 LYS A 65 9.117 -3.750 7.313 1.00 0.00 H new ATOM 0 HD3 LYS A 65 8.364 -2.217 6.922 1.00 0.00 H new ATOM 0 HE2 LYS A 65 10.343 -1.296 6.812 1.00 0.00 H new ATOM 0 HE3 LYS A 65 10.569 -1.596 8.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 12.333 -2.587 7.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 11.432 -3.800 7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 11.213 -3.509 6.336 1.00 0.00 H new ATOM 939 N ASN A 66 7.749 0.940 10.062 1.00 0.00 N ATOM 940 CA ASN A 66 8.785 1.955 10.188 1.00 0.00 C ATOM 941 C ASN A 66 8.426 2.946 11.293 1.00 0.00 C ATOM 942 O ASN A 66 8.941 4.062 11.327 1.00 0.00 O ATOM 943 CB ASN A 66 9.104 2.606 8.845 1.00 0.00 C ATOM 944 CG ASN A 66 8.027 3.565 8.372 1.00 0.00 C ATOM 945 OD1 ASN A 66 7.315 3.286 7.397 1.00 0.00 O ATOM 946 ND2 ASN A 66 7.952 4.730 9.014 1.00 0.00 N ATOM 0 H ASN A 66 6.956 1.216 9.483 1.00 0.00 H new ATOM 0 HA ASN A 66 9.716 1.478 10.495 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.049 3.143 8.925 1.00 0.00 H new ATOM 0 HB3 ASN A 66 9.242 1.827 8.095 1.00 0.00 H new ATOM 0 HD21 ASN A 66 7.286 5.439 8.707 1.00 0.00 H new ATOM 0 HD22 ASN A 66 8.560 4.913 9.812 1.00 0.00 H new