USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 449 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 12 MET CE :methyl -142:sc=-7.52e-05 (180deg=-1.78!) USER MOD Set 1.2: A 20 GLN :FLIP amide:sc= 0 F(o=-0.73,f=-7.5e-05) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -5.68! C(o=-5.7!,f=-5.9!) USER MOD Single : A 25 GLN : amide:sc= -0.354 X(o=-0.35,f=-0.34) USER MOD Single : A 30 ASN : amide:sc= -0.333 X(o=-0.33,f=-0.052) USER MOD Single : A 32 LYS NZ :NH3+ 156:sc= -0.0903 (180deg=-0.431) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -171:sc= 0.0366 USER MOD Single : A 39 THR OG1 : rot 82:sc= 0.0982 USER MOD Single : A 41 GLN :FLIP amide:sc= -4.26! C(o=-5.5!,f=-4.3!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot -5:sc= 0.291 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -163:sc= 0.219 (180deg=0.119) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.106 USER MOD Single : A 60 LYS NZ :NH3+ 161:sc= -0.024 (180deg=-0.267) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 129 N PRO A 11 -1.331 0.493 -7.870 1.00 0.00 N ATOM 130 CA PRO A 11 -1.640 1.445 -6.799 1.00 0.00 C ATOM 131 C PRO A 11 -1.629 2.890 -7.288 1.00 0.00 C ATOM 132 O PRO A 11 -0.944 3.223 -8.254 1.00 0.00 O ATOM 133 CB PRO A 11 -0.517 1.215 -5.785 1.00 0.00 C ATOM 134 CG PRO A 11 0.613 0.671 -6.589 1.00 0.00 C ATOM 135 CD PRO A 11 -0.014 -0.139 -7.690 1.00 0.00 C ATOM 0 HA PRO A 11 -2.639 1.290 -6.391 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.237 2.143 -5.286 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.823 0.515 -5.007 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.225 1.476 -6.997 1.00 0.00 H new ATOM 0 HG3 PRO A 11 1.267 0.053 -5.974 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.578 -0.101 -8.604 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.107 -1.189 -7.414 1.00 0.00 H new ATOM 143 N MET A 12 -2.393 3.743 -6.613 1.00 0.00 N ATOM 144 CA MET A 12 -2.469 5.153 -6.978 1.00 0.00 C ATOM 145 C MET A 12 -1.089 5.802 -6.932 1.00 0.00 C ATOM 146 O MET A 12 -0.441 5.829 -5.886 1.00 0.00 O ATOM 147 CB MET A 12 -3.426 5.894 -6.042 1.00 0.00 C ATOM 148 CG MET A 12 -3.008 5.841 -4.581 1.00 0.00 C ATOM 149 SD MET A 12 -4.366 6.220 -3.457 1.00 0.00 S ATOM 150 CE MET A 12 -4.798 7.874 -3.992 1.00 0.00 C ATOM 0 H MET A 12 -2.968 3.483 -5.811 1.00 0.00 H new ATOM 0 HA MET A 12 -2.848 5.218 -7.998 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.493 6.936 -6.355 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.423 5.466 -6.142 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.620 4.848 -4.354 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.195 6.547 -4.414 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.058 8.481 -3.125 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.949 8.323 -4.508 1.00 0.00 H new ATOM 0 HE3 MET A 12 -5.650 7.826 -4.670 1.00 0.00 H new ATOM 160 N SER A 13 -0.647 6.324 -8.072 1.00 0.00 N ATOM 161 CA SER A 13 0.658 6.969 -8.161 1.00 0.00 C ATOM 162 C SER A 13 0.615 8.367 -7.552 1.00 0.00 C ATOM 163 O SER A 13 -0.458 8.908 -7.287 1.00 0.00 O ATOM 164 CB SER A 13 1.111 7.049 -9.620 1.00 0.00 C ATOM 165 OG SER A 13 1.331 5.757 -10.158 1.00 0.00 O ATOM 0 H SER A 13 -1.173 6.313 -8.946 1.00 0.00 H new ATOM 0 HA SER A 13 1.373 6.369 -7.598 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.356 7.568 -10.210 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.027 7.635 -9.688 1.00 0.00 H new ATOM 0 HG SER A 13 1.618 5.836 -11.092 1.00 0.00 H new ATOM 171 N ALA A 14 1.791 8.946 -7.334 1.00 0.00 N ATOM 172 CA ALA A 14 1.890 10.282 -6.758 1.00 0.00 C ATOM 173 C ALA A 14 0.923 11.245 -7.438 1.00 0.00 C ATOM 174 O ALA A 14 0.312 12.091 -6.785 1.00 0.00 O ATOM 175 CB ALA A 14 3.316 10.799 -6.866 1.00 0.00 C ATOM 0 H ALA A 14 2.689 8.511 -7.547 1.00 0.00 H new ATOM 0 HA ALA A 14 1.618 10.218 -5.704 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.375 11.797 -6.432 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.987 10.129 -6.329 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.609 10.841 -7.915 1.00 0.00 H new ATOM 181 N SER A 15 0.789 11.112 -8.754 1.00 0.00 N ATOM 182 CA SER A 15 -0.100 11.974 -9.523 1.00 0.00 C ATOM 183 C SER A 15 -1.474 12.062 -8.866 1.00 0.00 C ATOM 184 O SER A 15 -2.134 13.099 -8.919 1.00 0.00 O ATOM 185 CB SER A 15 -0.240 11.451 -10.954 1.00 0.00 C ATOM 186 OG SER A 15 -1.170 12.225 -11.692 1.00 0.00 O ATOM 0 H SER A 15 1.285 10.415 -9.310 1.00 0.00 H new ATOM 0 HA SER A 15 0.336 12.973 -9.549 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.731 11.474 -11.449 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.563 10.410 -10.934 1.00 0.00 H new ATOM 0 HG SER A 15 -1.240 11.871 -12.603 1.00 0.00 H new ATOM 192 N ALA A 16 -1.898 10.965 -8.247 1.00 0.00 N ATOM 193 CA ALA A 16 -3.192 10.918 -7.577 1.00 0.00 C ATOM 194 C ALA A 16 -3.072 11.350 -6.119 1.00 0.00 C ATOM 195 O ALA A 16 -3.947 12.037 -5.590 1.00 0.00 O ATOM 196 CB ALA A 16 -3.782 9.519 -7.667 1.00 0.00 C ATOM 0 H ALA A 16 -1.364 10.097 -8.196 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.860 11.616 -8.082 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.748 9.498 -7.163 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.913 9.246 -8.714 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.108 8.808 -7.189 1.00 0.00 H new ATOM 202 N LEU A 17 -1.984 10.943 -5.474 1.00 0.00 N ATOM 203 CA LEU A 17 -1.749 11.288 -4.076 1.00 0.00 C ATOM 204 C LEU A 17 -1.809 12.798 -3.871 1.00 0.00 C ATOM 205 O LEU A 17 -2.704 13.309 -3.197 1.00 0.00 O ATOM 206 CB LEU A 17 -0.391 10.753 -3.620 1.00 0.00 C ATOM 207 CG LEU A 17 -0.303 9.242 -3.404 1.00 0.00 C ATOM 208 CD1 LEU A 17 1.056 8.861 -2.838 1.00 0.00 C ATOM 209 CD2 LEU A 17 -1.418 8.768 -2.483 1.00 0.00 C ATOM 0 H LEU A 17 -1.251 10.374 -5.897 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.534 10.827 -3.476 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.357 11.038 -4.360 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.122 11.249 -2.688 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.422 8.750 -4.369 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.099 7.782 -2.691 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.838 9.164 -3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.206 9.363 -1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.339 7.690 -2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.331 9.268 -1.519 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.384 9.005 -2.929 1.00 0.00 H new ATOM 221 N PHE A 18 -0.851 13.508 -4.457 1.00 0.00 N ATOM 222 CA PHE A 18 -0.795 14.961 -4.339 1.00 0.00 C ATOM 223 C PHE A 18 -2.198 15.560 -4.332 1.00 0.00 C ATOM 224 O PHE A 18 -2.479 16.502 -3.590 1.00 0.00 O ATOM 225 CB PHE A 18 0.020 15.556 -5.490 1.00 0.00 C ATOM 226 CG PHE A 18 -0.143 17.042 -5.633 1.00 0.00 C ATOM 227 CD1 PHE A 18 -1.216 17.571 -6.331 1.00 0.00 C ATOM 228 CD2 PHE A 18 0.779 17.911 -5.070 1.00 0.00 C ATOM 229 CE1 PHE A 18 -1.369 18.938 -6.465 1.00 0.00 C ATOM 230 CE2 PHE A 18 0.631 19.279 -5.200 1.00 0.00 C ATOM 231 CZ PHE A 18 -0.443 19.793 -5.899 1.00 0.00 C ATOM 0 H PHE A 18 -0.103 13.101 -5.018 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.310 15.206 -3.394 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.074 15.327 -5.335 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.277 15.074 -6.422 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.942 16.907 -6.776 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.622 17.515 -4.524 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.211 19.337 -7.011 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.355 19.946 -4.755 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.559 20.862 -6.003 1.00 0.00 H new ATOM 241 N VAL A 19 -3.076 15.008 -5.164 1.00 0.00 N ATOM 242 CA VAL A 19 -4.450 15.487 -5.253 1.00 0.00 C ATOM 243 C VAL A 19 -5.200 15.251 -3.947 1.00 0.00 C ATOM 244 O VAL A 19 -5.686 16.193 -3.321 1.00 0.00 O ATOM 245 CB VAL A 19 -5.211 14.798 -6.401 1.00 0.00 C ATOM 246 CG1 VAL A 19 -6.614 15.370 -6.532 1.00 0.00 C ATOM 247 CG2 VAL A 19 -4.444 14.939 -7.708 1.00 0.00 C ATOM 0 H VAL A 19 -2.860 14.229 -5.786 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.400 16.558 -5.451 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.299 13.736 -6.170 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.136 14.871 -7.348 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.160 15.212 -5.602 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.553 16.438 -6.740 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.996 14.446 -8.509 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.324 15.996 -7.947 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.463 14.476 -7.606 1.00 0.00 H new ATOM 257 N GLN A 20 -5.291 13.988 -3.543 1.00 0.00 N ATOM 258 CA GLN A 20 -5.983 13.629 -2.311 1.00 0.00 C ATOM 259 C GLN A 20 -5.582 14.559 -1.171 1.00 0.00 C ATOM 260 O GLN A 20 -6.323 14.722 -0.201 1.00 0.00 O ATOM 261 CB GLN A 20 -5.676 12.178 -1.934 1.00 0.00 C ATOM 262 CG GLN A 20 -6.738 11.542 -1.052 1.00 0.00 C ATOM 263 CD GLN A 20 -7.836 10.870 -1.853 1.00 0.00 C ATOM 264 OE1 GLN A 20 -7.465 9.865 -2.639 1.00 0.00 O flip ATOM 265 NE2 GLN A 20 -9.004 11.249 -1.766 1.00 0.00 N flip ATOM 0 H GLN A 20 -4.895 13.197 -4.050 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.055 13.734 -2.481 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.571 11.589 -2.845 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.717 12.140 -1.418 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.269 10.807 -0.398 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.177 12.306 -0.410 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.244 12.025 -1.149 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.732 10.787 -2.311 1.00 0.00 H new ATOM 274 N ASP A 21 -4.407 15.165 -1.293 1.00 0.00 N ATOM 275 CA ASP A 21 -3.908 16.080 -0.273 1.00 0.00 C ATOM 276 C ASP A 21 -4.574 17.447 -0.396 1.00 0.00 C ATOM 277 O ASP A 21 -5.223 17.919 0.538 1.00 0.00 O ATOM 278 CB ASP A 21 -2.390 16.227 -0.387 1.00 0.00 C ATOM 279 CG ASP A 21 -1.665 14.909 -0.193 1.00 0.00 C ATOM 280 OD1 ASP A 21 -1.685 14.077 -1.124 1.00 0.00 O ATOM 281 OD2 ASP A 21 -1.076 14.711 0.890 1.00 0.00 O ATOM 0 H ASP A 21 -3.781 15.039 -2.089 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.152 15.663 0.704 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -2.140 16.635 -1.366 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.040 16.944 0.356 1.00 0.00 H new ATOM 286 N HIS A 22 -4.408 18.078 -1.554 1.00 0.00 N ATOM 287 CA HIS A 22 -4.993 19.392 -1.799 1.00 0.00 C ATOM 288 C HIS A 22 -6.447 19.264 -2.245 1.00 0.00 C ATOM 289 O HIS A 22 -7.102 20.261 -2.549 1.00 0.00 O ATOM 290 CB HIS A 22 -4.186 20.143 -2.858 1.00 0.00 C ATOM 291 CG HIS A 22 -2.707 20.096 -2.629 1.00 0.00 C ATOM 292 ND1 HIS A 22 -2.076 20.811 -1.632 1.00 0.00 N ATOM 293 CD2 HIS A 22 -1.733 19.412 -3.274 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.778 20.570 -1.675 1.00 0.00 C ATOM 295 NE2 HIS A 22 -0.543 19.724 -2.662 1.00 0.00 N ATOM 0 H HIS A 22 -3.874 17.701 -2.337 1.00 0.00 H new ATOM 0 HA HIS A 22 -4.966 19.955 -0.866 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.407 19.721 -3.838 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -4.509 21.184 -2.879 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.866 18.745 -4.113 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.035 20.993 -1.015 1.00 0.00 H new ATOM 0 HE2 HIS A 22 0.373 19.361 -2.927 1.00 0.00 H new ATOM 304 N ARG A 23 -6.943 18.032 -2.284 1.00 0.00 N ATOM 305 CA ARG A 23 -8.318 17.775 -2.695 1.00 0.00 C ATOM 306 C ARG A 23 -9.305 18.393 -1.709 1.00 0.00 C ATOM 307 O ARG A 23 -10.142 19.221 -2.068 1.00 0.00 O ATOM 308 CB ARG A 23 -8.566 16.270 -2.806 1.00 0.00 C ATOM 309 CG ARG A 23 -9.995 15.862 -2.483 1.00 0.00 C ATOM 310 CD ARG A 23 -10.409 14.621 -3.257 1.00 0.00 C ATOM 311 NE ARG A 23 -11.749 14.170 -2.893 1.00 0.00 N ATOM 312 CZ ARG A 23 -12.220 12.961 -3.175 1.00 0.00 C ATOM 313 NH1 ARG A 23 -11.463 12.085 -3.822 1.00 0.00 N ATOM 314 NH2 ARG A 23 -13.451 12.625 -2.810 1.00 0.00 N ATOM 0 H ARG A 23 -6.413 17.196 -2.036 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.471 18.235 -3.671 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.324 15.944 -3.818 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.887 15.748 -2.132 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.087 15.673 -1.414 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.671 16.683 -2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.376 14.833 -4.326 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.694 13.821 -3.068 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.357 14.820 -2.394 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.516 12.339 -4.104 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.827 11.157 -4.037 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.036 13.296 -2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.812 11.696 -3.027 1.00 0.00 H new ATOM 328 N PRO A 24 -9.207 17.981 -0.436 1.00 0.00 N ATOM 329 CA PRO A 24 -10.083 18.481 0.627 1.00 0.00 C ATOM 330 C PRO A 24 -9.800 19.938 0.975 1.00 0.00 C ATOM 331 O PRO A 24 -10.715 20.759 1.039 1.00 0.00 O ATOM 332 CB PRO A 24 -9.752 17.574 1.815 1.00 0.00 C ATOM 333 CG PRO A 24 -8.362 17.104 1.557 1.00 0.00 C ATOM 334 CD PRO A 24 -8.233 16.996 0.063 1.00 0.00 C ATOM 0 HA PRO A 24 -11.133 18.458 0.334 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.818 18.117 2.758 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.447 16.737 1.880 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.632 17.804 1.962 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.180 16.141 2.035 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.221 17.227 -0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.463 15.990 -0.288 1.00 0.00 H new ATOM 342 N GLN A 25 -8.527 20.253 1.196 1.00 0.00 N ATOM 343 CA GLN A 25 -8.125 21.612 1.537 1.00 0.00 C ATOM 344 C GLN A 25 -8.731 22.619 0.565 1.00 0.00 C ATOM 345 O GLN A 25 -9.011 23.760 0.931 1.00 0.00 O ATOM 346 CB GLN A 25 -6.600 21.732 1.530 1.00 0.00 C ATOM 347 CG GLN A 25 -5.931 21.057 2.716 1.00 0.00 C ATOM 348 CD GLN A 25 -6.577 21.425 4.037 1.00 0.00 C ATOM 349 OE1 GLN A 25 -6.950 20.553 4.823 1.00 0.00 O ATOM 350 NE2 GLN A 25 -6.712 22.722 4.290 1.00 0.00 N ATOM 0 H GLN A 25 -7.757 19.586 1.145 1.00 0.00 H new ATOM 0 HA GLN A 25 -8.495 21.833 2.538 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.214 21.296 0.609 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -6.327 22.787 1.522 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.972 19.976 2.585 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.877 21.335 2.741 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.389 23.411 3.610 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.139 23.029 5.164 1.00 0.00 H new ATOM 359 N PHE A 26 -8.930 22.189 -0.677 1.00 0.00 N ATOM 360 CA PHE A 26 -9.502 23.053 -1.703 1.00 0.00 C ATOM 361 C PHE A 26 -11.007 23.208 -1.507 1.00 0.00 C ATOM 362 O PHE A 26 -11.508 24.314 -1.302 1.00 0.00 O ATOM 363 CB PHE A 26 -9.213 22.488 -3.095 1.00 0.00 C ATOM 364 CG PHE A 26 -9.429 23.480 -4.202 1.00 0.00 C ATOM 365 CD1 PHE A 26 -8.482 24.454 -4.472 1.00 0.00 C ATOM 366 CD2 PHE A 26 -10.581 23.439 -4.971 1.00 0.00 C ATOM 367 CE1 PHE A 26 -8.678 25.369 -5.490 1.00 0.00 C ATOM 368 CE2 PHE A 26 -10.783 24.351 -5.990 1.00 0.00 C ATOM 369 CZ PHE A 26 -9.830 25.317 -6.249 1.00 0.00 C ATOM 0 H PHE A 26 -8.704 21.247 -0.997 1.00 0.00 H new ATOM 0 HA PHE A 26 -9.039 24.036 -1.614 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -8.182 22.137 -3.129 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.851 21.621 -3.266 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.580 24.499 -3.880 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -11.329 22.686 -4.772 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.931 26.123 -5.691 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -11.685 24.308 -6.583 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.986 26.031 -7.044 1.00 0.00 H new ATOM 379 N LEU A 27 -11.724 22.091 -1.573 1.00 0.00 N ATOM 380 CA LEU A 27 -13.173 22.101 -1.404 1.00 0.00 C ATOM 381 C LEU A 27 -13.569 22.860 -0.141 1.00 0.00 C ATOM 382 O LEU A 27 -14.547 23.607 -0.136 1.00 0.00 O ATOM 383 CB LEU A 27 -13.708 20.669 -1.341 1.00 0.00 C ATOM 384 CG LEU A 27 -13.864 19.951 -2.682 1.00 0.00 C ATOM 385 CD1 LEU A 27 -13.933 18.446 -2.477 1.00 0.00 C ATOM 386 CD2 LEU A 27 -15.103 20.449 -3.412 1.00 0.00 C ATOM 0 H LEU A 27 -11.326 21.167 -1.742 1.00 0.00 H new ATOM 0 HA LEU A 27 -13.611 22.609 -2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.040 20.080 -0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.679 20.687 -0.846 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.991 20.174 -3.295 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -14.044 17.952 -3.442 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -13.017 18.102 -1.996 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -14.787 18.204 -1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.198 19.927 -4.364 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.986 20.257 -2.803 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -15.013 21.520 -3.593 1.00 0.00 H new ATOM 398 N ILE A 28 -12.801 22.664 0.925 1.00 0.00 N ATOM 399 CA ILE A 28 -13.070 23.333 2.192 1.00 0.00 C ATOM 400 C ILE A 28 -13.049 24.849 2.029 1.00 0.00 C ATOM 401 O ILE A 28 -14.021 25.531 2.353 1.00 0.00 O ATOM 402 CB ILE A 28 -12.046 22.931 3.270 1.00 0.00 C ATOM 403 CG1 ILE A 28 -12.271 21.480 3.702 1.00 0.00 C ATOM 404 CG2 ILE A 28 -12.140 23.866 4.466 1.00 0.00 C ATOM 405 CD1 ILE A 28 -11.071 20.859 4.381 1.00 0.00 C ATOM 0 H ILE A 28 -11.988 22.048 0.937 1.00 0.00 H new ATOM 0 HA ILE A 28 -14.064 23.017 2.510 1.00 0.00 H new ATOM 0 HB ILE A 28 -11.045 23.014 2.847 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -13.123 21.439 4.380 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -12.531 20.885 2.827 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -11.410 23.568 5.219 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -11.935 24.888 4.146 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -13.142 23.813 4.892 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -11.302 19.831 4.660 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.222 20.867 3.698 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -10.823 21.430 5.275 1.00 0.00 H new ATOM 417 N GLU A 29 -11.936 25.369 1.521 1.00 0.00 N ATOM 418 CA GLU A 29 -11.790 26.805 1.314 1.00 0.00 C ATOM 419 C GLU A 29 -12.819 27.317 0.309 1.00 0.00 C ATOM 420 O GLU A 29 -13.377 28.401 0.474 1.00 0.00 O ATOM 421 CB GLU A 29 -10.378 27.132 0.825 1.00 0.00 C ATOM 422 CG GLU A 29 -9.348 27.199 1.940 1.00 0.00 C ATOM 423 CD GLU A 29 -8.075 27.906 1.517 1.00 0.00 C ATOM 424 OE1 GLU A 29 -7.292 27.309 0.748 1.00 0.00 O ATOM 425 OE2 GLU A 29 -7.861 29.056 1.955 1.00 0.00 O ATOM 0 H GLU A 29 -11.123 24.818 1.246 1.00 0.00 H new ATOM 0 HA GLU A 29 -11.960 27.303 2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.069 26.377 0.102 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.396 28.088 0.301 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.779 27.717 2.797 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.106 26.188 2.267 1.00 0.00 H new ATOM 432 N ASN A 30 -13.063 26.529 -0.733 1.00 0.00 N ATOM 433 CA ASN A 30 -14.023 26.902 -1.765 1.00 0.00 C ATOM 434 C ASN A 30 -15.016 25.771 -2.019 1.00 0.00 C ATOM 435 O ASN A 30 -14.884 24.997 -2.967 1.00 0.00 O ATOM 436 CB ASN A 30 -13.295 27.257 -3.063 1.00 0.00 C ATOM 437 CG ASN A 30 -12.018 28.037 -2.816 1.00 0.00 C ATOM 438 OD1 ASN A 30 -12.000 29.265 -2.909 1.00 0.00 O ATOM 439 ND2 ASN A 30 -10.943 27.326 -2.498 1.00 0.00 N ATOM 0 H ASN A 30 -12.609 25.628 -0.885 1.00 0.00 H new ATOM 0 HA ASN A 30 -14.575 27.774 -1.415 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -13.059 26.342 -3.606 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -13.958 27.843 -3.699 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.055 27.796 -2.319 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.005 26.310 -2.432 1.00 0.00 H new ATOM 446 N PRO A 31 -16.034 25.673 -1.152 1.00 0.00 N ATOM 447 CA PRO A 31 -17.070 24.642 -1.261 1.00 0.00 C ATOM 448 C PRO A 31 -17.985 24.864 -2.461 1.00 0.00 C ATOM 449 O PRO A 31 -18.653 23.939 -2.925 1.00 0.00 O ATOM 450 CB PRO A 31 -17.856 24.789 0.044 1.00 0.00 C ATOM 451 CG PRO A 31 -17.640 26.203 0.459 1.00 0.00 C ATOM 452 CD PRO A 31 -16.254 26.562 0.002 1.00 0.00 C ATOM 0 HA PRO A 31 -16.643 23.650 -1.408 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -18.915 24.578 -0.106 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -17.496 24.094 0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -18.382 26.860 0.006 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -17.735 26.311 1.539 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -16.184 27.612 -0.281 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -15.516 26.393 0.786 1.00 0.00 H new ATOM 460 N LYS A 32 -18.010 26.095 -2.960 1.00 0.00 N ATOM 461 CA LYS A 32 -18.841 26.438 -4.108 1.00 0.00 C ATOM 462 C LYS A 32 -18.472 25.590 -5.321 1.00 0.00 C ATOM 463 O LYS A 32 -19.239 25.489 -6.279 1.00 0.00 O ATOM 464 CB LYS A 32 -18.689 27.923 -4.447 1.00 0.00 C ATOM 465 CG LYS A 32 -17.256 28.340 -4.729 1.00 0.00 C ATOM 466 CD LYS A 32 -17.198 29.639 -5.514 1.00 0.00 C ATOM 467 CE LYS A 32 -17.166 30.848 -4.591 1.00 0.00 C ATOM 468 NZ LYS A 32 -15.901 30.914 -3.807 1.00 0.00 N ATOM 0 H LYS A 32 -17.464 26.872 -2.587 1.00 0.00 H new ATOM 0 HA LYS A 32 -19.879 26.234 -3.847 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -19.303 28.153 -5.318 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -19.075 28.517 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -16.719 28.458 -3.788 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -16.750 27.553 -5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -16.313 29.642 -6.150 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -18.064 29.706 -6.173 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -17.276 31.758 -5.181 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -18.015 30.806 -3.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -15.723 31.897 -3.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -15.985 30.314 -2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -15.111 30.577 -4.394 1.00 0.00 H new ATOM 482 N THR A 33 -17.292 24.978 -5.273 1.00 0.00 N ATOM 483 CA THR A 33 -16.822 24.137 -6.367 1.00 0.00 C ATOM 484 C THR A 33 -17.248 22.687 -6.168 1.00 0.00 C ATOM 485 O THR A 33 -17.308 22.197 -5.040 1.00 0.00 O ATOM 486 CB THR A 33 -15.289 24.196 -6.501 1.00 0.00 C ATOM 487 OG1 THR A 33 -14.885 25.498 -6.940 1.00 0.00 O ATOM 488 CG2 THR A 33 -14.791 23.148 -7.484 1.00 0.00 C ATOM 0 H THR A 33 -16.645 25.049 -4.488 1.00 0.00 H new ATOM 0 HA THR A 33 -17.275 24.523 -7.280 1.00 0.00 H new ATOM 0 HB THR A 33 -14.853 23.991 -5.523 1.00 0.00 H new ATOM 0 HG1 THR A 33 -13.909 25.528 -7.021 1.00 0.00 H new ATOM 0 HG21 THR A 33 -13.706 23.209 -7.562 1.00 0.00 H new ATOM 0 HG22 THR A 33 -15.074 22.156 -7.133 1.00 0.00 H new ATOM 0 HG23 THR A 33 -15.236 23.327 -8.463 1.00 0.00 H new ATOM 496 N SER A 34 -17.542 22.005 -7.270 1.00 0.00 N ATOM 497 CA SER A 34 -17.965 20.611 -7.216 1.00 0.00 C ATOM 498 C SER A 34 -16.848 19.725 -6.674 1.00 0.00 C ATOM 499 O SER A 34 -15.793 20.214 -6.268 1.00 0.00 O ATOM 500 CB SER A 34 -18.384 20.129 -8.607 1.00 0.00 C ATOM 501 OG SER A 34 -17.275 19.616 -9.324 1.00 0.00 O ATOM 0 H SER A 34 -17.495 22.395 -8.211 1.00 0.00 H new ATOM 0 HA SER A 34 -18.819 20.542 -6.542 1.00 0.00 H new ATOM 0 HB2 SER A 34 -19.149 19.358 -8.513 1.00 0.00 H new ATOM 0 HB3 SER A 34 -18.830 20.954 -9.162 1.00 0.00 H new ATOM 0 HG SER A 34 -17.537 19.445 -10.253 1.00 0.00 H new ATOM 507 N LEU A 35 -17.088 18.418 -6.670 1.00 0.00 N ATOM 508 CA LEU A 35 -16.103 17.461 -6.177 1.00 0.00 C ATOM 509 C LEU A 35 -15.064 17.149 -7.249 1.00 0.00 C ATOM 510 O LEU A 35 -13.864 17.314 -7.031 1.00 0.00 O ATOM 511 CB LEU A 35 -16.795 16.172 -5.730 1.00 0.00 C ATOM 512 CG LEU A 35 -16.003 15.284 -4.769 1.00 0.00 C ATOM 513 CD1 LEU A 35 -14.537 15.236 -5.171 1.00 0.00 C ATOM 514 CD2 LEU A 35 -16.150 15.783 -3.339 1.00 0.00 C ATOM 0 H LEU A 35 -17.956 17.997 -7.002 1.00 0.00 H new ATOM 0 HA LEU A 35 -15.594 17.908 -5.323 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -17.739 16.436 -5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -17.038 15.587 -6.617 1.00 0.00 H new ATOM 0 HG LEU A 35 -16.406 14.273 -4.823 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -13.990 14.600 -4.476 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -14.449 14.831 -6.179 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -14.120 16.243 -5.147 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -15.580 15.140 -2.669 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -15.774 16.804 -3.269 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -17.202 15.764 -3.053 1.00 0.00 H new ATOM 526 N GLU A 36 -15.534 16.698 -8.408 1.00 0.00 N ATOM 527 CA GLU A 36 -14.644 16.364 -9.514 1.00 0.00 C ATOM 528 C GLU A 36 -13.899 17.602 -10.006 1.00 0.00 C ATOM 529 O GLU A 36 -12.679 17.581 -10.169 1.00 0.00 O ATOM 530 CB GLU A 36 -15.437 15.743 -10.666 1.00 0.00 C ATOM 531 CG GLU A 36 -16.597 16.603 -11.141 1.00 0.00 C ATOM 532 CD GLU A 36 -16.167 17.664 -12.135 1.00 0.00 C ATOM 533 OE1 GLU A 36 -15.552 17.302 -13.160 1.00 0.00 O ATOM 534 OE2 GLU A 36 -16.445 18.856 -11.889 1.00 0.00 O ATOM 0 H GLU A 36 -16.525 16.556 -8.605 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.913 15.640 -9.153 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.763 15.562 -11.504 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -15.821 14.773 -10.350 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -17.353 15.966 -11.600 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -17.064 17.084 -10.281 1.00 0.00 H new ATOM 541 N ASP A 37 -14.641 18.679 -10.239 1.00 0.00 N ATOM 542 CA ASP A 37 -14.052 19.926 -10.711 1.00 0.00 C ATOM 543 C ASP A 37 -12.741 20.216 -9.987 1.00 0.00 C ATOM 544 O ASP A 37 -11.675 20.247 -10.602 1.00 0.00 O ATOM 545 CB ASP A 37 -15.028 21.086 -10.507 1.00 0.00 C ATOM 546 CG ASP A 37 -14.593 22.344 -11.232 1.00 0.00 C ATOM 547 OD1 ASP A 37 -14.051 22.226 -12.351 1.00 0.00 O ATOM 548 OD2 ASP A 37 -14.794 23.446 -10.681 1.00 0.00 O ATOM 0 H ASP A 37 -15.652 18.713 -10.109 1.00 0.00 H new ATOM 0 HA ASP A 37 -13.843 19.820 -11.776 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -16.017 20.791 -10.859 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -15.119 21.297 -9.442 1.00 0.00 H new ATOM 553 N ALA A 38 -12.827 20.427 -8.678 1.00 0.00 N ATOM 554 CA ALA A 38 -11.648 20.713 -7.870 1.00 0.00 C ATOM 555 C ALA A 38 -10.490 19.795 -8.246 1.00 0.00 C ATOM 556 O ALA A 38 -9.332 20.214 -8.263 1.00 0.00 O ATOM 557 CB ALA A 38 -11.975 20.575 -6.391 1.00 0.00 C ATOM 0 H ALA A 38 -13.702 20.405 -8.154 1.00 0.00 H new ATOM 0 HA ALA A 38 -11.342 21.740 -8.068 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -11.085 20.791 -5.800 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -12.766 21.277 -6.126 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -12.308 19.558 -6.185 1.00 0.00 H new ATOM 563 N THR A 39 -10.809 18.540 -8.545 1.00 0.00 N ATOM 564 CA THR A 39 -9.795 17.562 -8.919 1.00 0.00 C ATOM 565 C THR A 39 -9.243 17.846 -10.311 1.00 0.00 C ATOM 566 O THR A 39 -8.034 17.784 -10.536 1.00 0.00 O ATOM 567 CB THR A 39 -10.357 16.128 -8.884 1.00 0.00 C ATOM 568 OG1 THR A 39 -11.219 15.968 -7.752 1.00 0.00 O ATOM 569 CG2 THR A 39 -9.231 15.107 -8.820 1.00 0.00 C ATOM 0 H THR A 39 -11.762 18.177 -8.535 1.00 0.00 H new ATOM 0 HA THR A 39 -8.990 17.647 -8.189 1.00 0.00 H new ATOM 0 HB THR A 39 -10.925 15.961 -9.799 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.106 16.328 -7.962 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.652 14.102 -8.796 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.594 15.213 -9.698 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.639 15.274 -7.920 1.00 0.00 H new ATOM 577 N LEU A 40 -10.137 18.158 -11.244 1.00 0.00 N ATOM 578 CA LEU A 40 -9.739 18.452 -12.616 1.00 0.00 C ATOM 579 C LEU A 40 -8.695 19.564 -12.654 1.00 0.00 C ATOM 580 O LEU A 40 -7.739 19.504 -13.427 1.00 0.00 O ATOM 581 CB LEU A 40 -10.959 18.855 -13.446 1.00 0.00 C ATOM 582 CG LEU A 40 -11.763 17.707 -14.058 1.00 0.00 C ATOM 583 CD1 LEU A 40 -12.939 18.246 -14.859 1.00 0.00 C ATOM 584 CD2 LEU A 40 -10.872 16.839 -14.934 1.00 0.00 C ATOM 0 H LEU A 40 -11.141 18.214 -11.075 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.299 17.550 -13.042 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -11.625 19.442 -12.814 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -10.625 19.509 -14.252 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.153 17.091 -13.248 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -13.499 17.415 -15.287 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.591 18.824 -14.204 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -12.570 18.886 -15.661 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -11.461 16.027 -15.361 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -10.452 17.444 -15.737 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.064 16.423 -14.332 1.00 0.00 H new ATOM 596 N GLN A 41 -8.884 20.575 -11.812 1.00 0.00 N ATOM 597 CA GLN A 41 -7.957 21.699 -11.749 1.00 0.00 C ATOM 598 C GLN A 41 -6.707 21.329 -10.958 1.00 0.00 C ATOM 599 O GLN A 41 -5.598 21.738 -11.304 1.00 0.00 O ATOM 600 CB GLN A 41 -8.637 22.913 -11.113 1.00 0.00 C ATOM 601 CG GLN A 41 -8.883 22.760 -9.621 1.00 0.00 C ATOM 602 CD GLN A 41 -9.312 24.058 -8.965 1.00 0.00 C ATOM 603 OE1 GLN A 41 -10.620 24.272 -8.877 1.00 0.00 O flip ATOM 604 NE2 GLN A 41 -8.478 24.859 -8.541 1.00 0.00 N flip ATOM 0 H GLN A 41 -9.670 20.639 -11.165 1.00 0.00 H new ATOM 0 HA GLN A 41 -7.660 21.950 -12.767 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -8.019 23.795 -11.282 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -9.589 23.089 -11.614 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -9.651 22.004 -9.459 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -7.973 22.398 -9.142 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.483 24.654 -8.630 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -8.783 25.727 -8.101 1.00 0.00 H new ATOM 613 N ILE A 42 -6.893 20.555 -9.894 1.00 0.00 N ATOM 614 CA ILE A 42 -5.779 20.130 -9.055 1.00 0.00 C ATOM 615 C ILE A 42 -4.794 19.272 -9.841 1.00 0.00 C ATOM 616 O ILE A 42 -3.586 19.335 -9.618 1.00 0.00 O ATOM 617 CB ILE A 42 -6.269 19.337 -7.829 1.00 0.00 C ATOM 618 CG1 ILE A 42 -6.913 20.279 -6.809 1.00 0.00 C ATOM 619 CG2 ILE A 42 -5.116 18.573 -7.197 1.00 0.00 C ATOM 620 CD1 ILE A 42 -7.860 19.582 -5.857 1.00 0.00 C ATOM 0 H ILE A 42 -7.804 20.210 -9.593 1.00 0.00 H new ATOM 0 HA ILE A 42 -5.277 21.036 -8.715 1.00 0.00 H new ATOM 0 HB ILE A 42 -7.020 18.618 -8.157 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -6.128 20.770 -6.234 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.455 21.061 -7.340 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -5.478 18.018 -6.332 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.698 17.878 -7.925 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -4.345 19.275 -6.880 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -8.279 20.310 -5.163 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -8.666 19.114 -6.423 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.318 18.819 -5.299 1.00 0.00 H new ATOM 632 N GLU A 43 -5.320 18.471 -10.763 1.00 0.00 N ATOM 633 CA GLU A 43 -4.486 17.601 -11.583 1.00 0.00 C ATOM 634 C GLU A 43 -3.517 18.418 -12.433 1.00 0.00 C ATOM 635 O GLU A 43 -2.301 18.312 -12.280 1.00 0.00 O ATOM 636 CB GLU A 43 -5.357 16.724 -12.485 1.00 0.00 C ATOM 637 CG GLU A 43 -5.826 15.442 -11.819 1.00 0.00 C ATOM 638 CD GLU A 43 -6.706 14.602 -12.724 1.00 0.00 C ATOM 639 OE1 GLU A 43 -7.901 14.938 -12.867 1.00 0.00 O ATOM 640 OE2 GLU A 43 -6.202 13.609 -13.289 1.00 0.00 O ATOM 0 H GLU A 43 -6.319 18.407 -10.960 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.907 16.962 -10.916 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.228 17.297 -12.804 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.795 16.472 -13.384 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.958 14.856 -11.516 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.376 15.689 -10.911 1.00 0.00 H new ATOM 647 N GLU A 44 -4.066 19.234 -13.328 1.00 0.00 N ATOM 648 CA GLU A 44 -3.250 20.068 -14.202 1.00 0.00 C ATOM 649 C GLU A 44 -2.283 20.925 -13.390 1.00 0.00 C ATOM 650 O GLU A 44 -1.259 21.380 -13.901 1.00 0.00 O ATOM 651 CB GLU A 44 -4.141 20.964 -15.065 1.00 0.00 C ATOM 652 CG GLU A 44 -4.883 22.028 -14.274 1.00 0.00 C ATOM 653 CD GLU A 44 -3.949 23.038 -13.636 1.00 0.00 C ATOM 654 OE1 GLU A 44 -3.056 23.550 -14.344 1.00 0.00 O ATOM 655 OE2 GLU A 44 -4.110 23.316 -12.430 1.00 0.00 O ATOM 0 H GLU A 44 -5.072 19.335 -13.466 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.670 19.411 -14.850 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -3.527 21.449 -15.824 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.866 20.343 -15.591 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.578 22.547 -14.934 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.479 21.549 -13.497 1.00 0.00 H new ATOM 662 N LEU A 45 -2.616 21.141 -12.122 1.00 0.00 N ATOM 663 CA LEU A 45 -1.778 21.943 -11.237 1.00 0.00 C ATOM 664 C LEU A 45 -0.556 21.153 -10.780 1.00 0.00 C ATOM 665 O LEU A 45 0.485 21.730 -10.464 1.00 0.00 O ATOM 666 CB LEU A 45 -2.583 22.408 -10.023 1.00 0.00 C ATOM 667 CG LEU A 45 -1.789 22.624 -8.734 1.00 0.00 C ATOM 668 CD1 LEU A 45 -0.874 23.831 -8.867 1.00 0.00 C ATOM 669 CD2 LEU A 45 -2.730 22.795 -7.550 1.00 0.00 C ATOM 0 H LEU A 45 -3.460 20.772 -11.684 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.436 22.815 -11.793 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.082 23.342 -10.279 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.364 21.673 -9.826 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.172 21.743 -8.558 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.317 23.969 -7.940 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.177 23.670 -9.689 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.472 24.720 -9.067 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.148 22.948 -6.641 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.373 23.659 -7.718 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.344 21.901 -7.441 1.00 0.00 H new ATOM 681 N TRP A 46 -0.690 19.833 -10.750 1.00 0.00 N ATOM 682 CA TRP A 46 0.405 18.963 -10.333 1.00 0.00 C ATOM 683 C TRP A 46 1.398 18.755 -11.471 1.00 0.00 C ATOM 684 O TRP A 46 2.574 18.472 -11.238 1.00 0.00 O ATOM 685 CB TRP A 46 -0.140 17.614 -9.861 1.00 0.00 C ATOM 686 CG TRP A 46 0.863 16.504 -9.952 1.00 0.00 C ATOM 687 CD1 TRP A 46 1.001 15.605 -10.971 1.00 0.00 C ATOM 688 CD2 TRP A 46 1.867 16.175 -8.986 1.00 0.00 C ATOM 689 NE1 TRP A 46 2.030 14.737 -10.696 1.00 0.00 N ATOM 690 CE2 TRP A 46 2.578 15.066 -9.485 1.00 0.00 C ATOM 691 CE3 TRP A 46 2.235 16.710 -7.749 1.00 0.00 C ATOM 692 CZ2 TRP A 46 3.633 14.484 -8.788 1.00 0.00 C ATOM 693 CZ3 TRP A 46 3.283 16.131 -7.058 1.00 0.00 C ATOM 694 CH2 TRP A 46 3.973 15.028 -7.579 1.00 0.00 C ATOM 0 H TRP A 46 -1.545 19.341 -11.009 1.00 0.00 H new ATOM 0 HA TRP A 46 0.925 19.446 -9.506 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.476 17.707 -8.828 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.014 17.354 -10.458 1.00 0.00 H new ATOM 0 HD1 TRP A 46 0.391 15.580 -11.862 1.00 0.00 H new ATOM 0 HE1 TRP A 46 2.336 13.972 -11.297 1.00 0.00 H new ATOM 0 HE3 TRP A 46 1.710 17.561 -7.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 4.165 13.633 -9.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 3.575 16.536 -6.100 1.00 0.00 H new ATOM 0 HH2 TRP A 46 4.789 14.599 -7.016 1.00 0.00 H new ATOM 705 N LYS A 47 0.919 18.897 -12.702 1.00 0.00 N ATOM 706 CA LYS A 47 1.765 18.726 -13.877 1.00 0.00 C ATOM 707 C LYS A 47 2.516 20.014 -14.199 1.00 0.00 C ATOM 708 O LYS A 47 3.185 20.115 -15.228 1.00 0.00 O ATOM 709 CB LYS A 47 0.921 18.301 -15.081 1.00 0.00 C ATOM 710 CG LYS A 47 0.276 16.936 -14.919 1.00 0.00 C ATOM 711 CD LYS A 47 -0.845 16.727 -15.924 1.00 0.00 C ATOM 712 CE LYS A 47 -0.311 16.643 -17.346 1.00 0.00 C ATOM 713 NZ LYS A 47 0.067 15.251 -17.715 1.00 0.00 N ATOM 0 H LYS A 47 -0.052 19.130 -12.912 1.00 0.00 H new ATOM 0 HA LYS A 47 2.494 17.946 -13.658 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.142 19.044 -15.249 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.550 18.293 -15.971 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.030 16.159 -15.046 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.117 16.836 -13.907 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.385 15.812 -15.683 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.559 17.547 -15.850 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.067 17.010 -18.040 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.557 17.294 -17.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.426 15.236 -18.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.807 14.909 -17.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.767 14.634 -17.644 1.00 0.00 H new ATOM 727 N THR A 48 2.402 20.998 -13.311 1.00 0.00 N ATOM 728 CA THR A 48 3.070 22.279 -13.501 1.00 0.00 C ATOM 729 C THR A 48 3.902 22.651 -12.279 1.00 0.00 C ATOM 730 O THR A 48 4.620 23.652 -12.285 1.00 0.00 O ATOM 731 CB THR A 48 2.057 23.405 -13.780 1.00 0.00 C ATOM 732 OG1 THR A 48 1.102 23.480 -12.716 1.00 0.00 O ATOM 733 CG2 THR A 48 1.337 23.170 -15.099 1.00 0.00 C ATOM 0 H THR A 48 1.853 20.931 -12.454 1.00 0.00 H new ATOM 0 HA THR A 48 3.726 22.169 -14.364 1.00 0.00 H new ATOM 0 HB THR A 48 2.602 24.347 -13.845 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.255 22.744 -12.087 1.00 0.00 H new ATOM 0 HG21 THR A 48 0.627 23.978 -15.275 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.064 23.143 -15.911 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.804 22.220 -15.058 1.00 0.00 H new ATOM 741 N LEU A 49 3.803 21.840 -11.232 1.00 0.00 N ATOM 742 CA LEU A 49 4.547 22.083 -10.001 1.00 0.00 C ATOM 743 C LEU A 49 6.048 22.118 -10.271 1.00 0.00 C ATOM 744 O LEU A 49 6.488 21.963 -11.410 1.00 0.00 O ATOM 745 CB LEU A 49 4.229 21.003 -8.966 1.00 0.00 C ATOM 746 CG LEU A 49 2.908 21.165 -8.212 1.00 0.00 C ATOM 747 CD1 LEU A 49 2.496 19.850 -7.570 1.00 0.00 C ATOM 748 CD2 LEU A 49 3.024 22.260 -7.162 1.00 0.00 C ATOM 0 H LEU A 49 3.214 21.007 -11.211 1.00 0.00 H new ATOM 0 HA LEU A 49 4.243 23.053 -9.608 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.221 20.036 -9.470 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.039 20.976 -8.237 1.00 0.00 H new ATOM 0 HG LEU A 49 2.137 21.455 -8.926 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.554 19.984 -7.038 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.371 19.091 -8.343 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.267 19.530 -6.868 1.00 0.00 H new ATOM 0 HD21 LEU A 49 2.075 22.361 -6.636 1.00 0.00 H new ATOM 0 HD22 LEU A 49 3.808 22.000 -6.450 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.273 23.204 -7.647 1.00 0.00 H new ATOM 760 N SER A 50 6.830 22.320 -9.215 1.00 0.00 N ATOM 761 CA SER A 50 8.282 22.376 -9.338 1.00 0.00 C ATOM 762 C SER A 50 8.889 20.980 -9.243 1.00 0.00 C ATOM 763 O SER A 50 8.294 20.071 -8.666 1.00 0.00 O ATOM 764 CB SER A 50 8.872 23.276 -8.251 1.00 0.00 C ATOM 765 OG SER A 50 8.215 24.531 -8.215 1.00 0.00 O ATOM 0 H SER A 50 6.482 22.448 -8.265 1.00 0.00 H new ATOM 0 HA SER A 50 8.524 22.793 -10.316 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.782 22.787 -7.281 1.00 0.00 H new ATOM 0 HB3 SER A 50 9.936 23.424 -8.435 1.00 0.00 H new ATOM 0 HG SER A 50 8.610 25.087 -7.511 1.00 0.00 H new ATOM 771 N GLU A 51 10.079 20.819 -9.815 1.00 0.00 N ATOM 772 CA GLU A 51 10.767 19.534 -9.796 1.00 0.00 C ATOM 773 C GLU A 51 10.766 18.937 -8.391 1.00 0.00 C ATOM 774 O GLU A 51 10.178 17.882 -8.155 1.00 0.00 O ATOM 775 CB GLU A 51 12.205 19.693 -10.293 1.00 0.00 C ATOM 776 CG GLU A 51 12.801 18.412 -10.852 1.00 0.00 C ATOM 777 CD GLU A 51 14.175 18.623 -11.459 1.00 0.00 C ATOM 778 OE1 GLU A 51 15.116 18.938 -10.702 1.00 0.00 O ATOM 779 OE2 GLU A 51 14.307 18.474 -12.692 1.00 0.00 O ATOM 0 H GLU A 51 10.585 21.562 -10.297 1.00 0.00 H new ATOM 0 HA GLU A 51 10.233 18.855 -10.461 1.00 0.00 H new ATOM 0 HB2 GLU A 51 12.231 20.463 -11.064 1.00 0.00 H new ATOM 0 HB3 GLU A 51 12.828 20.045 -9.471 1.00 0.00 H new ATOM 0 HG2 GLU A 51 12.870 17.670 -10.056 1.00 0.00 H new ATOM 0 HG3 GLU A 51 12.132 18.005 -11.610 1.00 0.00 H new ATOM 786 N GLU A 52 11.430 19.620 -7.464 1.00 0.00 N ATOM 787 CA GLU A 52 11.507 19.156 -6.083 1.00 0.00 C ATOM 788 C GLU A 52 10.126 18.769 -5.562 1.00 0.00 C ATOM 789 O GLU A 52 9.922 17.652 -5.087 1.00 0.00 O ATOM 790 CB GLU A 52 12.115 20.240 -5.191 1.00 0.00 C ATOM 791 CG GLU A 52 12.569 19.728 -3.834 1.00 0.00 C ATOM 792 CD GLU A 52 13.222 20.807 -2.992 1.00 0.00 C ATOM 793 OE1 GLU A 52 12.487 21.645 -2.429 1.00 0.00 O ATOM 794 OE2 GLU A 52 14.467 20.813 -2.896 1.00 0.00 O ATOM 0 H GLU A 52 11.922 20.495 -7.643 1.00 0.00 H new ATOM 0 HA GLU A 52 12.147 18.274 -6.058 1.00 0.00 H new ATOM 0 HB2 GLU A 52 12.966 20.686 -5.705 1.00 0.00 H new ATOM 0 HB3 GLU A 52 11.381 21.032 -5.044 1.00 0.00 H new ATOM 0 HG2 GLU A 52 11.711 19.323 -3.297 1.00 0.00 H new ATOM 0 HG3 GLU A 52 13.273 18.908 -3.976 1.00 0.00 H new ATOM 801 N GLU A 53 9.182 19.701 -5.654 1.00 0.00 N ATOM 802 CA GLU A 53 7.821 19.457 -5.190 1.00 0.00 C ATOM 803 C GLU A 53 7.378 18.036 -5.526 1.00 0.00 C ATOM 804 O GLU A 53 7.050 17.249 -4.638 1.00 0.00 O ATOM 805 CB GLU A 53 6.857 20.465 -5.818 1.00 0.00 C ATOM 806 CG GLU A 53 5.646 20.769 -4.952 1.00 0.00 C ATOM 807 CD GLU A 53 6.026 21.252 -3.566 1.00 0.00 C ATOM 808 OE1 GLU A 53 7.035 21.979 -3.446 1.00 0.00 O ATOM 809 OE2 GLU A 53 5.315 20.903 -2.600 1.00 0.00 O ATOM 0 H GLU A 53 9.335 20.631 -6.045 1.00 0.00 H new ATOM 0 HA GLU A 53 7.807 19.577 -4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 53 7.393 21.393 -6.017 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.518 20.080 -6.780 1.00 0.00 H new ATOM 0 HG2 GLU A 53 5.035 21.527 -5.442 1.00 0.00 H new ATOM 0 HG3 GLU A 53 5.032 19.872 -4.865 1.00 0.00 H new ATOM 816 N LYS A 54 7.372 17.713 -6.815 1.00 0.00 N ATOM 817 CA LYS A 54 6.970 16.388 -7.271 1.00 0.00 C ATOM 818 C LYS A 54 7.770 15.302 -6.558 1.00 0.00 C ATOM 819 O LYS A 54 7.200 14.385 -5.965 1.00 0.00 O ATOM 820 CB LYS A 54 7.162 16.267 -8.784 1.00 0.00 C ATOM 821 CG LYS A 54 6.068 16.943 -9.592 1.00 0.00 C ATOM 822 CD LYS A 54 6.135 16.553 -11.059 1.00 0.00 C ATOM 823 CE LYS A 54 4.790 16.733 -11.746 1.00 0.00 C ATOM 824 NZ LYS A 54 4.707 15.958 -13.015 1.00 0.00 N ATOM 0 H LYS A 54 7.641 18.352 -7.563 1.00 0.00 H new ATOM 0 HA LYS A 54 5.915 16.253 -7.033 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.124 16.702 -9.056 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.202 15.212 -9.053 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.094 16.670 -9.186 1.00 0.00 H new ATOM 0 HG3 LYS A 54 6.161 18.025 -9.498 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.887 17.160 -11.564 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.453 15.514 -11.146 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.993 16.415 -11.074 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.628 17.790 -11.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.775 16.107 -13.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.451 16.279 -13.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.836 14.946 -12.813 1.00 0.00 H new ATOM 838 N LEU A 55 9.093 15.412 -6.618 1.00 0.00 N ATOM 839 CA LEU A 55 9.971 14.440 -5.977 1.00 0.00 C ATOM 840 C LEU A 55 9.458 14.075 -4.588 1.00 0.00 C ATOM 841 O LEU A 55 9.285 12.899 -4.267 1.00 0.00 O ATOM 842 CB LEU A 55 11.393 14.996 -5.877 1.00 0.00 C ATOM 843 CG LEU A 55 12.309 14.713 -7.068 1.00 0.00 C ATOM 844 CD1 LEU A 55 12.953 13.342 -6.933 1.00 0.00 C ATOM 845 CD2 LEU A 55 11.533 14.814 -8.374 1.00 0.00 C ATOM 0 H LEU A 55 9.581 16.165 -7.104 1.00 0.00 H new ATOM 0 HA LEU A 55 9.981 13.538 -6.589 1.00 0.00 H new ATOM 0 HB2 LEU A 55 11.331 16.076 -5.740 1.00 0.00 H new ATOM 0 HB3 LEU A 55 11.859 14.588 -4.980 1.00 0.00 H new ATOM 0 HG LEU A 55 13.100 15.463 -7.079 1.00 0.00 H new ATOM 0 HD11 LEU A 55 13.601 13.159 -7.790 1.00 0.00 H new ATOM 0 HD12 LEU A 55 13.543 13.306 -6.017 1.00 0.00 H new ATOM 0 HD13 LEU A 55 12.177 12.578 -6.895 1.00 0.00 H new ATOM 0 HD21 LEU A 55 12.201 14.610 -9.211 1.00 0.00 H new ATOM 0 HD22 LEU A 55 10.721 14.087 -8.372 1.00 0.00 H new ATOM 0 HD23 LEU A 55 11.121 15.818 -8.476 1.00 0.00 H new ATOM 857 N LYS A 56 9.213 15.091 -3.767 1.00 0.00 N ATOM 858 CA LYS A 56 8.715 14.879 -2.413 1.00 0.00 C ATOM 859 C LYS A 56 7.651 13.787 -2.390 1.00 0.00 C ATOM 860 O LYS A 56 7.740 12.836 -1.612 1.00 0.00 O ATOM 861 CB LYS A 56 8.139 16.180 -1.850 1.00 0.00 C ATOM 862 CG LYS A 56 9.152 17.309 -1.767 1.00 0.00 C ATOM 863 CD LYS A 56 8.722 18.372 -0.770 1.00 0.00 C ATOM 864 CE LYS A 56 7.827 19.416 -1.420 1.00 0.00 C ATOM 865 NZ LYS A 56 7.334 20.416 -0.432 1.00 0.00 N ATOM 0 H LYS A 56 9.351 16.070 -4.016 1.00 0.00 H new ATOM 0 HA LYS A 56 9.551 14.560 -1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.304 16.498 -2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.738 15.989 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.123 16.907 -1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 56 9.276 17.761 -2.751 1.00 0.00 H new ATOM 0 HD2 LYS A 56 8.192 17.902 0.059 1.00 0.00 H new ATOM 0 HD3 LYS A 56 9.604 18.857 -0.351 1.00 0.00 H new ATOM 0 HE2 LYS A 56 8.379 19.927 -2.209 1.00 0.00 H new ATOM 0 HE3 LYS A 56 6.978 18.923 -1.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.520 20.926 -0.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 7.044 19.929 0.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 8.093 21.093 -0.214 1.00 0.00 H new ATOM 879 N TYR A 57 6.646 13.928 -3.247 1.00 0.00 N ATOM 880 CA TYR A 57 5.564 12.954 -3.323 1.00 0.00 C ATOM 881 C TYR A 57 6.046 11.653 -3.957 1.00 0.00 C ATOM 882 O TYR A 57 5.836 10.570 -3.413 1.00 0.00 O ATOM 883 CB TYR A 57 4.393 13.522 -4.127 1.00 0.00 C ATOM 884 CG TYR A 57 3.418 14.322 -3.293 1.00 0.00 C ATOM 885 CD1 TYR A 57 2.451 13.689 -2.522 1.00 0.00 C ATOM 886 CD2 TYR A 57 3.464 15.710 -3.275 1.00 0.00 C ATOM 887 CE1 TYR A 57 1.557 14.415 -1.759 1.00 0.00 C ATOM 888 CE2 TYR A 57 2.575 16.445 -2.514 1.00 0.00 C ATOM 889 CZ TYR A 57 1.623 15.793 -1.758 1.00 0.00 C ATOM 890 OH TYR A 57 0.736 16.520 -0.999 1.00 0.00 O ATOM 0 H TYR A 57 6.558 14.708 -3.899 1.00 0.00 H new ATOM 0 HA TYR A 57 5.230 12.741 -2.308 1.00 0.00 H new ATOM 0 HB2 TYR A 57 4.783 14.156 -4.923 1.00 0.00 H new ATOM 0 HB3 TYR A 57 3.860 12.701 -4.606 1.00 0.00 H new ATOM 0 HD1 TYR A 57 2.397 12.610 -2.519 1.00 0.00 H new ATOM 0 HD2 TYR A 57 4.208 16.224 -3.866 1.00 0.00 H new ATOM 0 HE1 TYR A 57 0.811 13.907 -1.167 1.00 0.00 H new ATOM 0 HE2 TYR A 57 2.625 17.524 -2.511 1.00 0.00 H new ATOM 0 HH TYR A 57 0.918 17.477 -1.109 1.00 0.00 H new ATOM 900 N GLU A 58 6.695 11.770 -5.112 1.00 0.00 N ATOM 901 CA GLU A 58 7.208 10.603 -5.821 1.00 0.00 C ATOM 902 C GLU A 58 7.743 9.562 -4.841 1.00 0.00 C ATOM 903 O GLU A 58 7.360 8.394 -4.891 1.00 0.00 O ATOM 904 CB GLU A 58 8.312 11.016 -6.796 1.00 0.00 C ATOM 905 CG GLU A 58 7.796 11.739 -8.028 1.00 0.00 C ATOM 906 CD GLU A 58 7.127 10.804 -9.017 1.00 0.00 C ATOM 907 OE1 GLU A 58 6.154 10.126 -8.626 1.00 0.00 O ATOM 908 OE2 GLU A 58 7.577 10.750 -10.181 1.00 0.00 O ATOM 0 H GLU A 58 6.878 12.660 -5.576 1.00 0.00 H new ATOM 0 HA GLU A 58 6.385 10.160 -6.382 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.021 11.661 -6.277 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.860 10.127 -7.109 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.086 12.507 -7.723 1.00 0.00 H new ATOM 0 HG3 GLU A 58 8.625 12.249 -8.519 1.00 0.00 H new ATOM 915 N GLU A 59 8.630 9.997 -3.951 1.00 0.00 N ATOM 916 CA GLU A 59 9.218 9.103 -2.961 1.00 0.00 C ATOM 917 C GLU A 59 8.139 8.281 -2.260 1.00 0.00 C ATOM 918 O GLU A 59 8.313 7.087 -2.015 1.00 0.00 O ATOM 919 CB GLU A 59 10.016 9.903 -1.929 1.00 0.00 C ATOM 920 CG GLU A 59 11.350 10.410 -2.451 1.00 0.00 C ATOM 921 CD GLU A 59 11.871 11.597 -1.664 1.00 0.00 C ATOM 922 OE1 GLU A 59 11.353 12.715 -1.867 1.00 0.00 O ATOM 923 OE2 GLU A 59 12.796 11.408 -0.847 1.00 0.00 O ATOM 0 H GLU A 59 8.956 10.962 -3.896 1.00 0.00 H new ATOM 0 HA GLU A 59 9.890 8.420 -3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 59 9.418 10.752 -1.599 1.00 0.00 H new ATOM 0 HB3 GLU A 59 10.192 9.278 -1.054 1.00 0.00 H new ATOM 0 HG2 GLU A 59 12.082 9.603 -2.412 1.00 0.00 H new ATOM 0 HG3 GLU A 59 11.243 10.692 -3.498 1.00 0.00 H new ATOM 930 N LYS A 60 7.025 8.930 -1.940 1.00 0.00 N ATOM 931 CA LYS A 60 5.916 8.262 -1.268 1.00 0.00 C ATOM 932 C LYS A 60 5.290 7.205 -2.172 1.00 0.00 C ATOM 933 O LYS A 60 4.719 6.226 -1.694 1.00 0.00 O ATOM 934 CB LYS A 60 4.856 9.284 -0.851 1.00 0.00 C ATOM 935 CG LYS A 60 5.330 10.247 0.224 1.00 0.00 C ATOM 936 CD LYS A 60 4.334 11.373 0.442 1.00 0.00 C ATOM 937 CE LYS A 60 3.116 10.899 1.221 1.00 0.00 C ATOM 938 NZ LYS A 60 3.458 10.555 2.629 1.00 0.00 N ATOM 0 H LYS A 60 6.866 9.918 -2.135 1.00 0.00 H new ATOM 0 HA LYS A 60 6.307 7.769 -0.378 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.548 9.854 -1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.975 8.754 -0.490 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.479 9.706 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 60 6.296 10.664 -0.060 1.00 0.00 H new ATOM 0 HD2 LYS A 60 4.817 12.188 0.981 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.018 11.772 -0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 60 2.354 11.678 1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 60 2.686 10.027 0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 2.592 10.550 3.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 3.899 9.614 2.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 4.122 11.261 3.007 1.00 0.00 H new ATOM 952 N ALA A 61 5.403 7.409 -3.480 1.00 0.00 N ATOM 953 CA ALA A 61 4.852 6.471 -4.450 1.00 0.00 C ATOM 954 C ALA A 61 5.780 5.278 -4.651 1.00 0.00 C ATOM 955 O ALA A 61 5.410 4.137 -4.375 1.00 0.00 O ATOM 956 CB ALA A 61 4.597 7.173 -5.776 1.00 0.00 C ATOM 0 H ALA A 61 5.871 8.216 -3.893 1.00 0.00 H new ATOM 0 HA ALA A 61 3.905 6.098 -4.060 1.00 0.00 H new ATOM 0 HB1 ALA A 61 4.186 6.461 -6.491 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.888 7.987 -5.626 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.534 7.574 -6.162 1.00 0.00 H new ATOM 962 N THR A 62 6.989 5.550 -5.133 1.00 0.00 N ATOM 963 CA THR A 62 7.970 4.499 -5.372 1.00 0.00 C ATOM 964 C THR A 62 8.060 3.550 -4.182 1.00 0.00 C ATOM 965 O THR A 62 8.112 2.331 -4.349 1.00 0.00 O ATOM 966 CB THR A 62 9.366 5.086 -5.653 1.00 0.00 C ATOM 967 OG1 THR A 62 10.278 4.038 -6.000 1.00 0.00 O ATOM 968 CG2 THR A 62 9.890 5.840 -4.439 1.00 0.00 C ATOM 0 H THR A 62 7.312 6.489 -5.365 1.00 0.00 H new ATOM 0 HA THR A 62 7.634 3.947 -6.249 1.00 0.00 H new ATOM 0 HB THR A 62 9.282 5.784 -6.486 1.00 0.00 H new ATOM 0 HG1 THR A 62 11.163 4.420 -6.179 1.00 0.00 H new ATOM 0 HG21 THR A 62 10.877 6.246 -4.661 1.00 0.00 H new ATOM 0 HG22 THR A 62 9.209 6.655 -4.195 1.00 0.00 H new ATOM 0 HG23 THR A 62 9.960 5.160 -3.590 1.00 0.00 H new ATOM 976 N LYS A 63 8.077 4.116 -2.980 1.00 0.00 N ATOM 977 CA LYS A 63 8.159 3.321 -1.761 1.00 0.00 C ATOM 978 C LYS A 63 7.051 2.274 -1.719 1.00 0.00 C ATOM 979 O LYS A 63 7.275 1.135 -1.307 1.00 0.00 O ATOM 980 CB LYS A 63 8.068 4.226 -0.530 1.00 0.00 C ATOM 981 CG LYS A 63 9.389 4.873 -0.151 1.00 0.00 C ATOM 982 CD LYS A 63 9.328 5.494 1.234 1.00 0.00 C ATOM 983 CE LYS A 63 9.347 4.433 2.323 1.00 0.00 C ATOM 984 NZ LYS A 63 9.183 5.026 3.679 1.00 0.00 N ATOM 0 H LYS A 63 8.035 5.123 -2.824 1.00 0.00 H new ATOM 0 HA LYS A 63 9.120 2.807 -1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 63 7.331 5.007 -0.717 1.00 0.00 H new ATOM 0 HB3 LYS A 63 7.704 3.641 0.315 1.00 0.00 H new ATOM 0 HG2 LYS A 63 10.183 4.127 -0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 63 9.643 5.639 -0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 63 10.173 6.170 1.368 1.00 0.00 H new ATOM 0 HD3 LYS A 63 8.423 6.094 1.325 1.00 0.00 H new ATOM 0 HE2 LYS A 63 8.549 3.713 2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 63 10.287 3.884 2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 9.201 4.270 4.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 9.959 5.694 3.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 8.274 5.529 3.730 1.00 0.00 H new ATOM 998 N ASP A 64 5.856 2.666 -2.148 1.00 0.00 N ATOM 999 CA ASP A 64 4.713 1.760 -2.161 1.00 0.00 C ATOM 1000 C ASP A 64 4.700 0.921 -3.435 1.00 0.00 C ATOM 1001 O ASP A 64 4.113 -0.161 -3.472 1.00 0.00 O ATOM 1002 CB ASP A 64 3.409 2.550 -2.042 1.00 0.00 C ATOM 1003 CG ASP A 64 2.275 1.712 -1.484 1.00 0.00 C ATOM 1004 OD1 ASP A 64 2.322 0.473 -1.635 1.00 0.00 O ATOM 1005 OD2 ASP A 64 1.340 2.295 -0.897 1.00 0.00 O ATOM 0 H ASP A 64 5.654 3.605 -2.491 1.00 0.00 H new ATOM 0 HA ASP A 64 4.802 1.089 -1.307 1.00 0.00 H new ATOM 0 HB2 ASP A 64 3.569 3.415 -1.398 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.127 2.931 -3.024 1.00 0.00 H new ATOM 1010 N LEU A 65 5.349 1.428 -4.478 1.00 0.00 N ATOM 1011 CA LEU A 65 5.411 0.726 -5.755 1.00 0.00 C ATOM 1012 C LEU A 65 6.105 -0.624 -5.601 1.00 0.00 C ATOM 1013 O LEU A 65 5.670 -1.624 -6.172 1.00 0.00 O ATOM 1014 CB LEU A 65 6.149 1.576 -6.791 1.00 0.00 C ATOM 1015 CG LEU A 65 6.578 0.853 -8.069 1.00 0.00 C ATOM 1016 CD1 LEU A 65 5.411 0.745 -9.038 1.00 0.00 C ATOM 1017 CD2 LEU A 65 7.750 1.573 -8.720 1.00 0.00 C ATOM 0 H LEU A 65 5.839 2.322 -4.464 1.00 0.00 H new ATOM 0 HA LEU A 65 4.390 0.553 -6.096 1.00 0.00 H new ATOM 0 HB2 LEU A 65 5.508 2.413 -7.068 1.00 0.00 H new ATOM 0 HB3 LEU A 65 7.037 1.997 -6.320 1.00 0.00 H new ATOM 0 HG LEU A 65 6.898 -0.155 -7.805 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.735 0.228 -9.941 1.00 0.00 H new ATOM 0 HD12 LEU A 65 4.600 0.186 -8.571 1.00 0.00 H new ATOM 0 HD13 LEU A 65 5.060 1.744 -9.298 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.042 1.045 -9.628 1.00 0.00 H new ATOM 0 HD22 LEU A 65 7.457 2.592 -8.971 1.00 0.00 H new ATOM 0 HD23 LEU A 65 8.592 1.598 -8.028 1.00 0.00 H new