USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 466 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: B 30 TYR OH : rot 180:sc= 0.246 USER MOD Set 1.2: B 42 HIS : no HD1:sc= -1.7 X(o=-1.5,f=-1.4) USER MOD Set 2.1: A 29 TYR OH : rot 70:sc= -0.12 USER MOD Set 2.2: A 40 TYR OH : rot 71:sc= 0.0191 USER MOD Set 2.3: B 33 HIS : no HD1:sc= -0.818 K(o=0.11,f=-5!) USER MOD Set 2.4: B 36 LYS NZ :NH3+ 164:sc= 1.02 (180deg=0.568) USER MOD Set 3.1: A 30 TYR OH : rot 180:sc= 0.186 USER MOD Set 3.2: A 42 HIS : no HD1:sc= -0.869 X(o=-0.68,f=-0.73) USER MOD Set 4.1: A 33 HIS : no HD1:sc= -1.24 K(o=-1,f=-1.6) USER MOD Set 4.2: B 40 TYR OH : rot 59:sc= 0.204 USER MOD Single : A 23 SER OG : rot 124:sc= 1.29 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 1.11 K(o=1.1,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 150:sc= 0.0308 (180deg=-0.217) USER MOD Single : A 39 GLN : amide:sc= 0.519 K(o=0.52,f=-0.061) USER MOD Single : B 23 SER OG : rot 14:sc= 0.831 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 180:sc= -0.0247 USER MOD Single : B 29 TYR OH : rot 180:sc= 0 USER MOD Single : B 34 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 ASN : amide:sc= 1.19 K(o=1.2,f=0) USER MOD Single : B 39 GLN : amide:sc= 0.666 K(o=0.67,f=0) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.632 4.184 4.090 1.00 0.00 N ATOM 161 CA LEU A 14 -12.971 2.908 4.339 1.00 0.00 C ATOM 162 C LEU A 14 -13.114 2.446 5.794 1.00 0.00 C ATOM 163 O LEU A 14 -13.326 3.258 6.696 1.00 0.00 O ATOM 164 CB LEU A 14 -11.460 3.059 4.088 1.00 0.00 C ATOM 165 CG LEU A 14 -11.033 3.043 2.620 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.529 3.278 2.603 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.314 1.697 1.943 1.00 0.00 C ATOM 0 HA LEU A 14 -13.441 2.183 3.675 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.127 3.995 4.535 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.940 2.254 4.608 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.594 3.805 2.078 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.172 3.276 1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.306 4.241 3.062 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.031 2.486 3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.992 1.739 0.902 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.767 0.908 2.460 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.382 1.485 1.984 1.00 0.00 H new ATOM 179 N PRO A 15 -12.970 1.133 6.034 1.00 0.00 N ATOM 180 CA PRO A 15 -13.027 0.572 7.372 1.00 0.00 C ATOM 181 C PRO A 15 -11.699 0.863 8.098 1.00 0.00 C ATOM 182 O PRO A 15 -10.721 1.276 7.460 1.00 0.00 O ATOM 183 CB PRO A 15 -13.222 -0.930 7.169 1.00 0.00 C ATOM 184 CG PRO A 15 -12.559 -1.200 5.829 1.00 0.00 C ATOM 185 CD PRO A 15 -12.733 0.089 5.047 1.00 0.00 C ATOM 0 HA PRO A 15 -13.829 0.995 7.977 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.757 -1.506 7.969 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.278 -1.199 7.155 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.505 -1.450 5.952 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.028 -2.040 5.317 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -11.845 0.308 4.454 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.569 0.013 4.352 1.00 0.00 H new ATOM 193 N PRO A 16 -11.624 0.636 9.419 1.00 0.00 N ATOM 194 CA PRO A 16 -10.389 0.865 10.145 1.00 0.00 C ATOM 195 C PRO A 16 -9.369 -0.188 9.699 1.00 0.00 C ATOM 196 O PRO A 16 -9.713 -1.314 9.308 1.00 0.00 O ATOM 197 CB PRO A 16 -10.752 0.798 11.626 1.00 0.00 C ATOM 198 CG PRO A 16 -11.989 -0.095 11.651 1.00 0.00 C ATOM 199 CD PRO A 16 -12.676 0.162 10.307 1.00 0.00 C ATOM 0 HA PRO A 16 -9.928 1.833 9.950 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.941 0.376 12.219 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.963 1.787 12.032 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.718 -1.145 11.764 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.643 0.157 12.486 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.136 -0.748 9.921 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.469 0.903 10.407 1.00 0.00 H new ATOM 207 N GLY A 17 -8.096 0.188 9.739 1.00 0.00 N ATOM 208 CA GLY A 17 -6.995 -0.668 9.329 1.00 0.00 C ATOM 209 C GLY A 17 -6.812 -0.660 7.807 1.00 0.00 C ATOM 210 O GLY A 17 -5.824 -1.199 7.316 1.00 0.00 O ATOM 0 H GLY A 17 -7.798 1.109 10.062 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.075 -0.334 9.809 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.179 -1.687 9.669 1.00 0.00 H new ATOM 214 N TRP A 18 -7.753 -0.111 7.035 1.00 0.00 N ATOM 215 CA TRP A 18 -7.609 -0.012 5.590 1.00 0.00 C ATOM 216 C TRP A 18 -7.159 1.411 5.294 1.00 0.00 C ATOM 217 O TRP A 18 -7.505 2.336 6.032 1.00 0.00 O ATOM 218 CB TRP A 18 -8.913 -0.329 4.869 1.00 0.00 C ATOM 219 CG TRP A 18 -9.054 -1.780 4.554 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.489 -2.734 5.403 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.715 -2.463 3.313 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.489 -3.953 4.758 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.012 -3.846 3.469 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.209 -2.041 2.064 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -8.822 -4.763 2.425 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -8.000 -2.953 1.012 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.306 -4.315 1.197 1.00 0.00 C ATOM 0 H TRP A 18 -8.627 0.273 7.395 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.881 -0.740 5.231 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.753 -0.012 5.487 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.962 0.247 3.945 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.790 -2.569 6.427 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.803 -4.826 5.182 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.978 -0.997 1.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.070 -5.805 2.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.607 -2.609 0.067 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.144 -5.017 0.393 1.00 0.00 H new ATOM 238 N GLU A 19 -6.431 1.597 4.199 1.00 0.00 N ATOM 239 CA GLU A 19 -5.933 2.900 3.794 1.00 0.00 C ATOM 240 C GLU A 19 -6.149 3.099 2.297 1.00 0.00 C ATOM 241 O GLU A 19 -6.235 2.126 1.535 1.00 0.00 O ATOM 242 CB GLU A 19 -4.443 2.995 4.180 1.00 0.00 C ATOM 243 CG GLU A 19 -3.805 4.375 3.951 1.00 0.00 C ATOM 244 CD GLU A 19 -4.508 5.461 4.769 1.00 0.00 C ATOM 245 OE1 GLU A 19 -5.636 5.848 4.383 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.974 5.848 5.831 1.00 0.00 O ATOM 0 H GLU A 19 -6.170 0.841 3.565 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.476 3.695 4.304 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.337 2.731 5.232 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.886 2.253 3.608 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.750 4.339 4.223 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.853 4.628 2.892 1.00 0.00 H new ATOM 253 N ARG A 20 -6.297 4.362 1.890 1.00 0.00 N ATOM 254 CA ARG A 20 -6.476 4.775 0.505 1.00 0.00 C ATOM 255 C ARG A 20 -5.197 5.500 0.155 1.00 0.00 C ATOM 256 O ARG A 20 -4.788 6.413 0.874 1.00 0.00 O ATOM 257 CB ARG A 20 -7.668 5.722 0.317 1.00 0.00 C ATOM 258 CG ARG A 20 -7.801 6.171 -1.151 1.00 0.00 C ATOM 259 CD ARG A 20 -9.088 6.976 -1.299 1.00 0.00 C ATOM 260 NE ARG A 20 -9.205 7.650 -2.597 1.00 0.00 N ATOM 261 CZ ARG A 20 -10.352 7.822 -3.260 1.00 0.00 C ATOM 262 NH1 ARG A 20 -11.360 6.976 -3.101 1.00 0.00 N ATOM 263 NH2 ARG A 20 -10.498 8.858 -4.066 1.00 0.00 N ATOM 0 H ARG A 20 -6.295 5.148 2.541 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.680 3.912 -0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.585 5.223 0.631 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.545 6.596 0.957 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.941 6.775 -1.441 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.819 5.304 -1.812 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.941 6.312 -1.164 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.136 7.721 -0.505 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.352 8.012 -3.023 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.265 6.183 -2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.231 7.118 -3.613 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.736 9.526 -4.182 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.373 8.991 -4.573 1.00 0.00 H new ATOM 277 N VAL A 21 -4.600 5.122 -0.959 1.00 0.00 N ATOM 278 CA VAL A 21 -3.370 5.707 -1.438 1.00 0.00 C ATOM 279 C VAL A 21 -3.593 6.148 -2.885 1.00 0.00 C ATOM 280 O VAL A 21 -4.318 5.483 -3.628 1.00 0.00 O ATOM 281 CB VAL A 21 -2.280 4.632 -1.300 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.958 5.151 -1.855 1.00 0.00 C ATOM 283 CG2 VAL A 21 -2.086 4.165 0.154 1.00 0.00 C ATOM 0 H VAL A 21 -4.965 4.387 -1.564 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.059 6.586 -0.873 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.613 3.768 -1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.193 4.381 -1.752 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.080 5.403 -2.908 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.655 6.040 -1.302 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.304 3.406 0.191 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.797 5.014 0.773 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.019 3.744 0.528 1.00 0.00 H new ATOM 293 N GLU A 22 -2.996 7.267 -3.295 1.00 0.00 N ATOM 294 CA GLU A 22 -3.102 7.775 -4.657 1.00 0.00 C ATOM 295 C GLU A 22 -1.704 8.159 -5.140 1.00 0.00 C ATOM 296 O GLU A 22 -0.833 8.483 -4.328 1.00 0.00 O ATOM 297 CB GLU A 22 -4.163 8.882 -4.777 1.00 0.00 C ATOM 298 CG GLU A 22 -3.840 10.178 -4.019 1.00 0.00 C ATOM 299 CD GLU A 22 -4.996 11.194 -4.022 1.00 0.00 C ATOM 300 OE1 GLU A 22 -6.088 10.933 -4.590 1.00 0.00 O ATOM 301 OE2 GLU A 22 -4.825 12.272 -3.412 1.00 0.00 O ATOM 0 H GLU A 22 -2.422 7.849 -2.685 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.472 7.001 -5.329 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.299 9.121 -5.832 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.114 8.494 -4.413 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.585 9.933 -2.988 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.959 10.640 -4.464 1.00 0.00 H new ATOM 308 N SER A 23 -1.457 8.054 -6.442 1.00 0.00 N ATOM 309 CA SER A 23 -0.179 8.369 -7.065 1.00 0.00 C ATOM 310 C SER A 23 -0.389 8.728 -8.523 1.00 0.00 C ATOM 311 O SER A 23 -1.291 8.193 -9.168 1.00 0.00 O ATOM 312 CB SER A 23 0.696 7.110 -7.053 1.00 0.00 C ATOM 313 OG SER A 23 1.992 7.383 -7.544 1.00 0.00 O ATOM 0 H SER A 23 -2.161 7.739 -7.110 1.00 0.00 H new ATOM 0 HA SER A 23 0.281 9.195 -6.522 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.764 6.721 -6.037 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.230 6.334 -7.661 1.00 0.00 H new ATOM 0 HG SER A 23 2.658 7.122 -6.874 1.00 0.00 H new ATOM 319 N SER A 24 0.444 9.601 -9.076 1.00 0.00 N ATOM 320 CA SER A 24 0.337 9.945 -10.482 1.00 0.00 C ATOM 321 C SER A 24 0.921 8.788 -11.304 1.00 0.00 C ATOM 322 O SER A 24 0.570 8.624 -12.472 1.00 0.00 O ATOM 323 CB SER A 24 1.109 11.236 -10.742 1.00 0.00 C ATOM 324 OG SER A 24 0.468 12.278 -10.018 1.00 0.00 O ATOM 0 H SER A 24 1.194 10.078 -8.575 1.00 0.00 H new ATOM 0 HA SER A 24 -0.703 10.102 -10.767 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.146 11.132 -10.424 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.124 11.464 -11.808 1.00 0.00 H new ATOM 0 HG SER A 24 0.946 13.121 -10.166 1.00 0.00 H new ATOM 330 N GLU A 25 1.741 7.929 -10.689 1.00 0.00 N ATOM 331 CA GLU A 25 2.375 6.796 -11.337 1.00 0.00 C ATOM 332 C GLU A 25 1.488 5.542 -11.368 1.00 0.00 C ATOM 333 O GLU A 25 1.705 4.665 -12.205 1.00 0.00 O ATOM 334 CB GLU A 25 3.665 6.496 -10.556 1.00 0.00 C ATOM 335 CG GLU A 25 4.628 5.518 -11.245 1.00 0.00 C ATOM 336 CD GLU A 25 5.048 5.953 -12.655 1.00 0.00 C ATOM 337 OE1 GLU A 25 5.229 7.165 -12.907 1.00 0.00 O ATOM 338 OE2 GLU A 25 5.300 5.047 -13.489 1.00 0.00 O ATOM 0 H GLU A 25 1.983 8.012 -9.702 1.00 0.00 H new ATOM 0 HA GLU A 25 2.570 7.053 -12.378 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.190 7.434 -10.377 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.396 6.091 -9.581 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.520 5.406 -10.629 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.155 4.537 -11.303 1.00 0.00 H new ATOM 345 N PHE A 26 0.476 5.465 -10.494 1.00 0.00 N ATOM 346 CA PHE A 26 -0.427 4.307 -10.406 1.00 0.00 C ATOM 347 C PHE A 26 -1.904 4.686 -10.530 1.00 0.00 C ATOM 348 O PHE A 26 -2.639 4.036 -11.273 1.00 0.00 O ATOM 349 CB PHE A 26 -0.136 3.506 -9.122 1.00 0.00 C ATOM 350 CG PHE A 26 1.320 3.080 -8.985 1.00 0.00 C ATOM 351 CD1 PHE A 26 1.796 1.955 -9.685 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.216 3.842 -8.210 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.160 1.616 -9.633 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.580 3.514 -8.170 1.00 0.00 C ATOM 355 CZ PHE A 26 4.054 2.407 -8.890 1.00 0.00 C ATOM 0 H PHE A 26 0.259 6.205 -9.826 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.225 3.668 -11.265 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.412 4.109 -8.257 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.768 2.618 -9.106 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.112 1.351 -10.263 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.851 4.685 -7.642 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.521 0.748 -10.164 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.263 4.113 -7.586 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.106 2.162 -8.874 1.00 0.00 H new ATOM 365 N GLY A 27 -2.367 5.724 -9.831 1.00 0.00 N ATOM 366 CA GLY A 27 -3.742 6.205 -9.861 1.00 0.00 C ATOM 367 C GLY A 27 -4.259 6.275 -8.439 1.00 0.00 C ATOM 368 O GLY A 27 -3.793 7.092 -7.655 1.00 0.00 O ATOM 0 H GLY A 27 -1.771 6.269 -9.208 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.789 7.188 -10.330 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.364 5.537 -10.457 1.00 0.00 H new ATOM 372 N THR A 28 -5.175 5.386 -8.083 1.00 0.00 N ATOM 373 CA THR A 28 -5.771 5.309 -6.755 1.00 0.00 C ATOM 374 C THR A 28 -5.853 3.833 -6.423 1.00 0.00 C ATOM 375 O THR A 28 -6.341 3.051 -7.251 1.00 0.00 O ATOM 376 CB THR A 28 -7.176 5.942 -6.729 1.00 0.00 C ATOM 377 OG1 THR A 28 -7.210 7.101 -7.537 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.652 6.261 -5.303 1.00 0.00 C ATOM 0 H THR A 28 -5.534 4.680 -8.725 1.00 0.00 H new ATOM 0 HA THR A 28 -5.172 5.858 -6.029 1.00 0.00 H new ATOM 0 HB THR A 28 -7.867 5.204 -7.135 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.109 7.491 -7.512 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.647 6.705 -5.342 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.687 5.342 -4.717 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.960 6.962 -4.837 1.00 0.00 H new ATOM 386 N TYR A 29 -5.361 3.435 -5.254 1.00 0.00 N ATOM 387 CA TYR A 29 -5.404 2.047 -4.838 1.00 0.00 C ATOM 388 C TYR A 29 -5.626 1.937 -3.328 1.00 0.00 C ATOM 389 O TYR A 29 -5.409 2.894 -2.585 1.00 0.00 O ATOM 390 CB TYR A 29 -4.131 1.372 -5.344 1.00 0.00 C ATOM 391 CG TYR A 29 -2.817 1.962 -4.865 1.00 0.00 C ATOM 392 CD1 TYR A 29 -2.244 1.539 -3.653 1.00 0.00 C ATOM 393 CD2 TYR A 29 -2.143 2.911 -5.661 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.956 1.960 -3.293 1.00 0.00 C ATOM 395 CE2 TYR A 29 -0.881 3.393 -5.272 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.268 2.886 -4.105 1.00 0.00 C ATOM 397 OH TYR A 29 0.988 3.266 -3.760 1.00 0.00 O ATOM 0 H TYR A 29 -4.926 4.063 -4.578 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.254 1.522 -5.274 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.161 0.323 -5.051 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.140 1.399 -6.434 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.799 0.886 -2.996 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.598 3.269 -6.573 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.492 1.576 -2.396 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.383 4.147 -5.863 1.00 0.00 H new ATOM 0 HH TYR A 29 1.604 2.516 -3.891 1.00 0.00 H new ATOM 407 N TYR A 30 -6.027 0.757 -2.850 1.00 0.00 N ATOM 408 CA TYR A 30 -6.300 0.513 -1.440 1.00 0.00 C ATOM 409 C TYR A 30 -5.336 -0.503 -0.856 1.00 0.00 C ATOM 410 O TYR A 30 -4.898 -1.423 -1.557 1.00 0.00 O ATOM 411 CB TYR A 30 -7.742 0.015 -1.308 1.00 0.00 C ATOM 412 CG TYR A 30 -8.749 1.045 -1.757 1.00 0.00 C ATOM 413 CD1 TYR A 30 -8.997 2.141 -0.923 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.365 0.963 -3.018 1.00 0.00 C ATOM 415 CE1 TYR A 30 -9.882 3.154 -1.324 1.00 0.00 C ATOM 416 CE2 TYR A 30 -10.240 1.980 -3.437 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.488 3.090 -2.596 1.00 0.00 C ATOM 418 OH TYR A 30 -11.330 4.088 -2.979 1.00 0.00 O ATOM 0 H TYR A 30 -6.172 -0.062 -3.441 1.00 0.00 H new ATOM 0 HA TYR A 30 -6.167 1.440 -0.883 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.866 -0.892 -1.899 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.938 -0.252 -0.270 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.504 2.208 0.036 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.166 0.120 -3.663 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -10.098 3.979 -0.661 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.723 1.914 -4.401 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.668 3.903 -3.880 1.00 0.00 H new ATOM 428 N VAL A 31 -5.033 -0.366 0.433 1.00 0.00 N ATOM 429 CA VAL A 31 -4.136 -1.266 1.149 1.00 0.00 C ATOM 430 C VAL A 31 -4.798 -1.730 2.448 1.00 0.00 C ATOM 431 O VAL A 31 -5.490 -0.965 3.119 1.00 0.00 O ATOM 432 CB VAL A 31 -2.769 -0.598 1.405 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.831 -1.589 2.096 1.00 0.00 C ATOM 434 CG2 VAL A 31 -2.069 -0.132 0.124 1.00 0.00 C ATOM 0 H VAL A 31 -5.409 0.382 1.015 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.946 -2.145 0.532 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.976 0.275 2.024 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.867 -1.113 2.275 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.265 -1.898 3.047 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.692 -2.463 1.459 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.114 0.328 0.378 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.897 -0.988 -0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.697 0.596 -0.390 1.00 0.00 H new ATOM 444 N ASP A 32 -4.561 -3.000 2.782 1.00 0.00 N ATOM 445 CA ASP A 32 -5.038 -3.722 3.957 1.00 0.00 C ATOM 446 C ASP A 32 -3.880 -3.932 4.904 1.00 0.00 C ATOM 447 O ASP A 32 -2.876 -4.527 4.515 1.00 0.00 O ATOM 448 CB ASP A 32 -5.578 -5.082 3.470 1.00 0.00 C ATOM 449 CG ASP A 32 -6.282 -5.908 4.543 1.00 0.00 C ATOM 450 OD1 ASP A 32 -5.871 -5.837 5.714 1.00 0.00 O ATOM 451 OD2 ASP A 32 -7.155 -6.744 4.207 1.00 0.00 O ATOM 0 H ASP A 32 -3.984 -3.595 2.188 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.820 -3.169 4.477 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.274 -4.909 2.649 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.749 -5.664 3.068 1.00 0.00 H new ATOM 456 N HIS A 33 -3.966 -3.404 6.124 1.00 0.00 N ATOM 457 CA HIS A 33 -2.913 -3.567 7.119 1.00 0.00 C ATOM 458 C HIS A 33 -3.044 -4.878 7.893 1.00 0.00 C ATOM 459 O HIS A 33 -2.065 -5.356 8.465 1.00 0.00 O ATOM 460 CB HIS A 33 -2.912 -2.360 8.044 1.00 0.00 C ATOM 461 CG HIS A 33 -2.178 -1.188 7.450 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.793 -1.036 7.476 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.733 -0.114 6.820 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.550 0.170 6.940 1.00 0.00 C ATOM 465 NE2 HIS A 33 -1.693 0.725 6.501 1.00 0.00 N ATOM 0 H HIS A 33 -4.763 -2.855 6.447 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.953 -3.624 6.605 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.940 -2.070 8.261 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.450 -2.632 8.993 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.781 0.045 6.613 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.425 0.629 6.871 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -1.774 1.617 6.014 1.00 0.00 H new ATOM 473 N THR A 34 -4.231 -5.472 7.913 1.00 0.00 N ATOM 474 CA THR A 34 -4.507 -6.725 8.592 1.00 0.00 C ATOM 475 C THR A 34 -3.962 -7.899 7.772 1.00 0.00 C ATOM 476 O THR A 34 -3.500 -8.882 8.360 1.00 0.00 O ATOM 477 CB THR A 34 -6.035 -6.811 8.776 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.437 -5.833 9.721 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.588 -8.160 9.239 1.00 0.00 C ATOM 0 H THR A 34 -5.048 -5.082 7.444 1.00 0.00 H new ATOM 0 HA THR A 34 -4.017 -6.770 9.564 1.00 0.00 H new ATOM 0 HB THR A 34 -6.442 -6.651 7.778 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.408 -5.877 9.845 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.672 -8.096 9.332 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.331 -8.928 8.510 1.00 0.00 H new ATOM 0 HG23 THR A 34 -6.155 -8.418 10.206 1.00 0.00 H new ATOM 487 N ASN A 35 -3.948 -7.792 6.438 1.00 0.00 N ATOM 488 CA ASN A 35 -3.485 -8.848 5.532 1.00 0.00 C ATOM 489 C ASN A 35 -2.272 -8.459 4.695 1.00 0.00 C ATOM 490 O ASN A 35 -1.682 -9.328 4.057 1.00 0.00 O ATOM 491 CB ASN A 35 -4.631 -9.303 4.622 1.00 0.00 C ATOM 492 CG ASN A 35 -5.763 -9.904 5.438 1.00 0.00 C ATOM 493 OD1 ASN A 35 -5.642 -11.006 5.971 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.872 -9.202 5.576 1.00 0.00 N ATOM 0 H ASN A 35 -4.264 -6.954 5.950 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.160 -9.671 6.169 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -5.002 -8.455 4.046 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.263 -10.038 3.906 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.644 -9.572 6.131 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.957 -8.290 5.128 1.00 0.00 H new ATOM 501 N LYS A 36 -1.868 -7.186 4.705 1.00 0.00 N ATOM 502 CA LYS A 36 -0.719 -6.659 3.956 1.00 0.00 C ATOM 503 C LYS A 36 -0.860 -6.939 2.460 1.00 0.00 C ATOM 504 O LYS A 36 0.052 -7.481 1.831 1.00 0.00 O ATOM 505 CB LYS A 36 0.609 -7.153 4.577 1.00 0.00 C ATOM 506 CG LYS A 36 0.779 -6.695 6.034 1.00 0.00 C ATOM 507 CD LYS A 36 1.234 -5.252 6.193 1.00 0.00 C ATOM 508 CE LYS A 36 0.839 -4.671 7.557 1.00 0.00 C ATOM 509 NZ LYS A 36 0.965 -5.631 8.675 1.00 0.00 N ATOM 0 H LYS A 36 -2.345 -6.469 5.251 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.699 -5.573 4.041 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.644 -8.242 4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.445 -6.784 3.983 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.170 -6.823 6.555 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.502 -7.347 6.524 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.316 -5.198 6.076 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.797 -4.645 5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 36 1.463 -3.802 7.765 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.192 -4.320 7.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.186 -5.116 9.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.069 -6.146 8.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.728 -6.307 8.468 1.00 0.00 H new ATOM 523 N ARG A 37 -2.015 -6.597 1.881 1.00 0.00 N ATOM 524 CA ARG A 37 -2.305 -6.808 0.461 1.00 0.00 C ATOM 525 C ARG A 37 -2.740 -5.503 -0.188 1.00 0.00 C ATOM 526 O ARG A 37 -3.205 -4.591 0.507 1.00 0.00 O ATOM 527 CB ARG A 37 -3.390 -7.882 0.271 1.00 0.00 C ATOM 528 CG ARG A 37 -3.039 -9.221 0.933 1.00 0.00 C ATOM 529 CD ARG A 37 -3.941 -10.365 0.470 1.00 0.00 C ATOM 530 NE ARG A 37 -5.282 -10.282 1.077 1.00 0.00 N ATOM 531 CZ ARG A 37 -5.809 -11.156 1.947 1.00 0.00 C ATOM 532 NH1 ARG A 37 -5.142 -12.240 2.327 1.00 0.00 N ATOM 533 NH2 ARG A 37 -7.010 -10.920 2.458 1.00 0.00 N ATOM 0 H ARG A 37 -2.783 -6.161 2.392 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.392 -7.158 -0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.330 -7.516 0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.550 -8.042 -0.795 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.001 -9.470 0.711 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.117 -9.118 2.015 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.031 -10.341 -0.616 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.482 -11.319 0.731 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.862 -9.487 0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.209 -12.421 1.956 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.562 -12.891 2.990 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.523 -10.081 2.188 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.421 -11.578 3.121 1.00 0.00 H new ATOM 547 N ALA A 38 -2.637 -5.454 -1.519 1.00 0.00 N ATOM 548 CA ALA A 38 -2.988 -4.313 -2.349 1.00 0.00 C ATOM 549 C ALA A 38 -4.053 -4.732 -3.363 1.00 0.00 C ATOM 550 O ALA A 38 -4.002 -5.840 -3.902 1.00 0.00 O ATOM 551 CB ALA A 38 -1.720 -3.796 -3.058 1.00 0.00 C ATOM 0 H ALA A 38 -2.292 -6.244 -2.064 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.396 -3.509 -1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.976 -2.940 -3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.984 -3.495 -2.313 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.303 -4.588 -3.681 1.00 0.00 H new ATOM 557 N GLN A 39 -5.039 -3.867 -3.601 1.00 0.00 N ATOM 558 CA GLN A 39 -6.120 -4.086 -4.550 1.00 0.00 C ATOM 559 C GLN A 39 -6.638 -2.726 -5.026 1.00 0.00 C ATOM 560 O GLN A 39 -6.711 -1.779 -4.238 1.00 0.00 O ATOM 561 CB GLN A 39 -7.237 -4.939 -3.914 1.00 0.00 C ATOM 562 CG GLN A 39 -7.793 -4.419 -2.577 1.00 0.00 C ATOM 563 CD GLN A 39 -8.966 -5.268 -2.081 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.853 -6.477 -1.889 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.119 -4.667 -1.847 1.00 0.00 N ATOM 0 H GLN A 39 -5.106 -2.969 -3.122 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.754 -4.642 -5.413 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -8.060 -5.015 -4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.855 -5.948 -3.760 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.001 -4.421 -1.828 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.117 -3.385 -2.696 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.213 -3.664 -2.006 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.915 -5.206 -1.507 1.00 0.00 H new ATOM 574 N TYR A 40 -7.044 -2.620 -6.295 1.00 0.00 N ATOM 575 CA TYR A 40 -7.574 -1.384 -6.872 1.00 0.00 C ATOM 576 C TYR A 40 -9.109 -1.346 -6.710 1.00 0.00 C ATOM 577 O TYR A 40 -9.816 -0.712 -7.502 1.00 0.00 O ATOM 578 CB TYR A 40 -7.133 -1.225 -8.341 1.00 0.00 C ATOM 579 CG TYR A 40 -5.639 -1.306 -8.619 1.00 0.00 C ATOM 580 CD1 TYR A 40 -4.847 -0.147 -8.528 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.046 -2.517 -9.037 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.485 -0.186 -8.870 1.00 0.00 C ATOM 583 CE2 TYR A 40 -3.685 -2.563 -9.395 1.00 0.00 C ATOM 584 CZ TYR A 40 -2.907 -1.385 -9.343 1.00 0.00 C ATOM 585 OH TYR A 40 -1.619 -1.363 -9.786 1.00 0.00 O ATOM 0 H TYR A 40 -7.013 -3.397 -6.955 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.162 -0.531 -6.332 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.631 -1.995 -8.931 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.495 -0.262 -8.702 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.289 0.780 -8.193 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.642 -3.417 -9.083 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -2.879 0.702 -8.771 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.238 -3.495 -9.708 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.013 -1.253 -9.024 1.00 0.00 H new ATOM 595 N ARG A 41 -9.665 -2.062 -5.722 1.00 0.00 N ATOM 596 CA ARG A 41 -11.101 -2.115 -5.447 1.00 0.00 C ATOM 597 C ARG A 41 -11.384 -1.866 -3.975 1.00 0.00 C ATOM 598 O ARG A 41 -10.526 -2.138 -3.130 1.00 0.00 O ATOM 599 CB ARG A 41 -11.723 -3.426 -5.944 1.00 0.00 C ATOM 600 CG ARG A 41 -11.252 -4.738 -5.296 1.00 0.00 C ATOM 601 CD ARG A 41 -10.274 -5.547 -6.153 1.00 0.00 C ATOM 602 NE ARG A 41 -10.867 -6.091 -7.396 1.00 0.00 N ATOM 603 CZ ARG A 41 -10.218 -6.898 -8.250 1.00 0.00 C ATOM 604 NH1 ARG A 41 -9.103 -7.508 -7.868 1.00 0.00 N ATOM 605 NH2 ARG A 41 -10.674 -7.124 -9.477 1.00 0.00 N ATOM 0 H ARG A 41 -9.113 -2.631 -5.080 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.579 -1.312 -6.007 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.802 -3.356 -5.810 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.539 -3.498 -7.016 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.777 -4.509 -4.342 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.123 -5.356 -5.078 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.427 -4.913 -6.414 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.883 -6.372 -5.558 1.00 0.00 H new ATOM 0 HE ARG A 41 -11.830 -5.836 -7.617 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.740 -7.363 -6.926 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.609 -8.121 -8.516 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -11.537 -6.680 -9.790 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -10.161 -7.742 -10.106 1.00 0.00 H new ATOM 619 N HIS A 42 -12.583 -1.370 -3.670 1.00 0.00 N ATOM 620 CA HIS A 42 -12.981 -1.075 -2.297 1.00 0.00 C ATOM 621 C HIS A 42 -13.076 -2.371 -1.479 1.00 0.00 C ATOM 622 O HIS A 42 -13.536 -3.386 -2.015 1.00 0.00 O ATOM 623 CB HIS A 42 -14.312 -0.312 -2.285 1.00 0.00 C ATOM 624 CG HIS A 42 -14.324 0.837 -1.316 1.00 0.00 C ATOM 625 ND1 HIS A 42 -15.058 0.895 -0.136 1.00 0.00 N ATOM 626 CD2 HIS A 42 -13.585 1.976 -1.437 1.00 0.00 C ATOM 627 CE1 HIS A 42 -14.717 2.054 0.451 1.00 0.00 C ATOM 628 NE2 HIS A 42 -13.836 2.730 -0.312 1.00 0.00 N ATOM 0 H HIS A 42 -13.301 -1.163 -4.364 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.223 -0.442 -1.835 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.518 0.064 -3.287 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -15.117 -1.002 -2.032 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -12.930 2.236 -2.255 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.096 2.396 1.402 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -13.427 3.639 -0.095 1.00 0.00 H new ATOM 636 N PRO A 43 -12.706 -2.350 -0.189 1.00 0.00 N ATOM 637 CA PRO A 43 -12.738 -3.533 0.662 1.00 0.00 C ATOM 638 C PRO A 43 -14.115 -3.997 1.141 1.00 0.00 C ATOM 639 O PRO A 43 -14.249 -5.179 1.441 1.00 0.00 O ATOM 640 CB PRO A 43 -11.853 -3.162 1.846 1.00 0.00 C ATOM 641 CG PRO A 43 -11.923 -1.645 1.953 1.00 0.00 C ATOM 642 CD PRO A 43 -12.144 -1.201 0.514 1.00 0.00 C ATOM 0 HA PRO A 43 -12.398 -4.392 0.084 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.206 -3.636 2.762 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.828 -3.497 1.688 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.738 -1.325 2.602 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.004 -1.228 2.366 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.822 -0.349 0.470 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.206 -0.886 0.056 1.00 0.00 H new ATOM 871 N LEU B 14 13.473 4.810 -4.308 1.00 0.00 N ATOM 872 CA LEU B 14 12.876 3.508 -4.584 1.00 0.00 C ATOM 873 C LEU B 14 13.065 3.037 -6.027 1.00 0.00 C ATOM 874 O LEU B 14 13.179 3.856 -6.941 1.00 0.00 O ATOM 875 CB LEU B 14 11.371 3.558 -4.274 1.00 0.00 C ATOM 876 CG LEU B 14 11.052 3.592 -2.775 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.557 3.821 -2.586 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.421 2.280 -2.066 1.00 0.00 C ATOM 0 HA LEU B 14 13.393 2.793 -3.944 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.940 4.440 -4.748 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.888 2.688 -4.720 1.00 0.00 H new ATOM 0 HG LEU B 14 11.643 4.398 -2.340 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.324 3.846 -1.521 1.00 0.00 H new ATOM 0 HD12 LEU B 14 9.274 4.770 -3.042 1.00 0.00 H new ATOM 0 HD13 LEU B 14 9.002 3.011 -3.060 1.00 0.00 H new ATOM 0 HD21 LEU B 14 11.175 2.357 -1.007 1.00 0.00 H new ATOM 0 HD22 LEU B 14 10.861 1.457 -2.510 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.489 2.094 -2.178 1.00 0.00 H new ATOM 890 N PRO B 15 13.042 1.707 -6.242 1.00 0.00 N ATOM 891 CA PRO B 15 13.178 1.117 -7.566 1.00 0.00 C ATOM 892 C PRO B 15 11.908 1.369 -8.395 1.00 0.00 C ATOM 893 O PRO B 15 10.860 1.710 -7.828 1.00 0.00 O ATOM 894 CB PRO B 15 13.413 -0.378 -7.336 1.00 0.00 C ATOM 895 CG PRO B 15 12.780 -0.633 -5.976 1.00 0.00 C ATOM 896 CD PRO B 15 12.924 0.672 -5.223 1.00 0.00 C ATOM 0 HA PRO B 15 14.003 1.556 -8.127 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.947 -0.982 -8.115 1.00 0.00 H new ATOM 0 HB3 PRO B 15 14.475 -0.622 -7.336 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.732 -0.917 -6.076 1.00 0.00 H new ATOM 0 HG3 PRO B 15 13.283 -1.447 -5.454 1.00 0.00 H new ATOM 0 HD2 PRO B 15 12.061 0.851 -4.582 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.802 0.656 -4.578 1.00 0.00 H new ATOM 904 N PRO B 16 11.961 1.133 -9.714 1.00 0.00 N ATOM 905 CA PRO B 16 10.832 1.347 -10.592 1.00 0.00 C ATOM 906 C PRO B 16 9.730 0.343 -10.277 1.00 0.00 C ATOM 907 O PRO B 16 9.923 -0.871 -10.407 1.00 0.00 O ATOM 908 CB PRO B 16 11.381 1.221 -12.015 1.00 0.00 C ATOM 909 CG PRO B 16 12.596 0.311 -11.845 1.00 0.00 C ATOM 910 CD PRO B 16 13.126 0.724 -10.479 1.00 0.00 C ATOM 0 HA PRO B 16 10.373 2.327 -10.464 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.646 0.787 -12.693 1.00 0.00 H new ATOM 0 HB3 PRO B 16 11.660 2.191 -12.426 1.00 0.00 H new ATOM 0 HG2 PRO B 16 12.321 -0.743 -11.872 1.00 0.00 H new ATOM 0 HG3 PRO B 16 13.334 0.468 -12.631 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.643 -0.103 -9.993 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.843 1.540 -10.567 1.00 0.00 H new ATOM 918 N GLY B 17 8.571 0.855 -9.876 1.00 0.00 N ATOM 919 CA GLY B 17 7.393 0.081 -9.537 1.00 0.00 C ATOM 920 C GLY B 17 7.078 0.089 -8.043 1.00 0.00 C ATOM 921 O GLY B 17 6.003 -0.391 -7.674 1.00 0.00 O ATOM 0 H GLY B 17 8.426 1.860 -9.776 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.537 0.475 -10.084 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.535 -0.948 -9.866 1.00 0.00 H new ATOM 925 N TRP B 18 7.988 0.561 -7.185 1.00 0.00 N ATOM 926 CA TRP B 18 7.759 0.632 -5.747 1.00 0.00 C ATOM 927 C TRP B 18 7.388 2.066 -5.390 1.00 0.00 C ATOM 928 O TRP B 18 7.853 3.010 -6.027 1.00 0.00 O ATOM 929 CB TRP B 18 8.998 0.183 -4.976 1.00 0.00 C ATOM 930 CG TRP B 18 9.085 -1.289 -4.724 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.624 -2.206 -5.555 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.590 -2.031 -3.569 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.590 -3.443 -4.947 1.00 0.00 N ATOM 934 CE2 TRP B 18 8.983 -3.392 -3.710 1.00 0.00 C ATOM 935 CE3 TRP B 18 7.861 -1.685 -2.411 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.749 -4.343 -2.707 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.551 -2.648 -1.433 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.050 -3.958 -1.550 1.00 0.00 C ATOM 0 H TRP B 18 8.904 0.904 -7.473 1.00 0.00 H new ATOM 0 HA TRP B 18 6.946 -0.039 -5.470 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.884 0.495 -5.528 1.00 0.00 H new ATOM 0 HB3 TRP B 18 9.020 0.703 -4.018 1.00 0.00 H new ATOM 0 HD1 TRP B 18 10.019 -2.003 -6.539 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.969 -4.294 -5.363 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.536 -0.664 -2.273 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.101 -5.358 -2.822 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 6.929 -2.381 -0.591 1.00 0.00 H new ATOM 0 HH2 TRP B 18 7.896 -4.668 -0.751 1.00 0.00 H new ATOM 949 N GLU B 19 6.587 2.210 -4.336 1.00 0.00 N ATOM 950 CA GLU B 19 6.094 3.482 -3.821 1.00 0.00 C ATOM 951 C GLU B 19 6.238 3.482 -2.284 1.00 0.00 C ATOM 952 O GLU B 19 6.470 2.420 -1.691 1.00 0.00 O ATOM 953 CB GLU B 19 4.627 3.569 -4.289 1.00 0.00 C ATOM 954 CG GLU B 19 3.940 4.911 -4.034 1.00 0.00 C ATOM 955 CD GLU B 19 4.428 6.013 -4.961 1.00 0.00 C ATOM 956 OE1 GLU B 19 5.489 6.585 -4.626 1.00 0.00 O ATOM 957 OE2 GLU B 19 3.725 6.343 -5.940 1.00 0.00 O ATOM 0 H GLU B 19 6.252 1.411 -3.798 1.00 0.00 H new ATOM 0 HA GLU B 19 6.647 4.350 -4.181 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.590 3.358 -5.358 1.00 0.00 H new ATOM 0 HB3 GLU B 19 4.056 2.786 -3.790 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.864 4.791 -4.156 1.00 0.00 H new ATOM 0 HG3 GLU B 19 4.112 5.211 -3.000 1.00 0.00 H new ATOM 964 N ARG B 20 6.079 4.624 -1.603 1.00 0.00 N ATOM 965 CA ARG B 20 6.171 4.757 -0.143 1.00 0.00 C ATOM 966 C ARG B 20 4.979 5.574 0.347 1.00 0.00 C ATOM 967 O ARG B 20 4.831 6.732 -0.051 1.00 0.00 O ATOM 968 CB ARG B 20 7.489 5.454 0.217 1.00 0.00 C ATOM 969 CG ARG B 20 7.613 5.920 1.676 1.00 0.00 C ATOM 970 CD ARG B 20 9.048 6.414 1.877 1.00 0.00 C ATOM 971 NE ARG B 20 9.181 7.322 3.022 1.00 0.00 N ATOM 972 CZ ARG B 20 10.185 7.332 3.902 1.00 0.00 C ATOM 973 NH1 ARG B 20 11.014 6.298 4.060 1.00 0.00 N ATOM 974 NH2 ARG B 20 10.361 8.408 4.644 1.00 0.00 N ATOM 0 H ARG B 20 5.876 5.509 -2.068 1.00 0.00 H new ATOM 0 HA ARG B 20 6.154 3.777 0.334 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.311 4.772 0.000 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.612 6.319 -0.434 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.900 6.717 1.887 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.389 5.102 2.361 1.00 0.00 H new ATOM 0 HD2 ARG B 20 9.706 5.557 2.020 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.382 6.924 0.974 1.00 0.00 H new ATOM 0 HE ARG B 20 8.439 8.008 3.158 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.893 5.457 3.496 1.00 0.00 H new ATOM 0 HH12 ARG B 20 11.768 6.349 4.745 1.00 0.00 H new ATOM 0 HH21 ARG B 20 9.737 9.208 4.538 1.00 0.00 H new ATOM 0 HH22 ARG B 20 11.121 8.440 5.324 1.00 0.00 H new ATOM 988 N VAL B 21 4.183 4.981 1.231 1.00 0.00 N ATOM 989 CA VAL B 21 3.013 5.608 1.807 1.00 0.00 C ATOM 990 C VAL B 21 3.398 6.282 3.109 1.00 0.00 C ATOM 991 O VAL B 21 3.693 5.604 4.098 1.00 0.00 O ATOM 992 CB VAL B 21 1.893 4.576 2.106 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.602 5.312 2.487 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.611 3.565 0.994 1.00 0.00 C ATOM 0 H VAL B 21 4.342 4.032 1.570 1.00 0.00 H new ATOM 0 HA VAL B 21 2.636 6.331 1.084 1.00 0.00 H new ATOM 0 HB VAL B 21 2.269 3.978 2.936 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.183 4.585 2.696 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.779 5.921 3.374 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.292 5.953 1.662 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.812 2.893 1.308 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.307 4.093 0.090 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.513 2.987 0.790 1.00 0.00 H new ATOM 1004 N GLU B 22 3.440 7.607 3.117 1.00 0.00 N ATOM 1005 CA GLU B 22 3.719 8.364 4.324 1.00 0.00 C ATOM 1006 C GLU B 22 2.310 8.705 4.838 1.00 0.00 C ATOM 1007 O GLU B 22 1.432 9.069 4.049 1.00 0.00 O ATOM 1008 CB GLU B 22 4.645 9.553 4.043 1.00 0.00 C ATOM 1009 CG GLU B 22 4.117 10.639 3.092 1.00 0.00 C ATOM 1010 CD GLU B 22 4.804 11.983 3.380 1.00 0.00 C ATOM 1011 OE1 GLU B 22 4.465 12.600 4.423 1.00 0.00 O ATOM 1012 OE2 GLU B 22 5.706 12.415 2.628 1.00 0.00 O ATOM 0 H GLU B 22 3.282 8.183 2.290 1.00 0.00 H new ATOM 0 HA GLU B 22 4.285 7.830 5.088 1.00 0.00 H new ATOM 0 HB2 GLU B 22 4.888 10.025 4.995 1.00 0.00 H new ATOM 0 HB3 GLU B 22 5.577 9.166 3.631 1.00 0.00 H new ATOM 0 HG2 GLU B 22 4.298 10.345 2.058 1.00 0.00 H new ATOM 0 HG3 GLU B 22 3.038 10.742 3.210 1.00 0.00 H new ATOM 1019 N SER B 23 2.017 8.525 6.121 1.00 0.00 N ATOM 1020 CA SER B 23 0.704 8.792 6.699 1.00 0.00 C ATOM 1021 C SER B 23 0.816 9.070 8.194 1.00 0.00 C ATOM 1022 O SER B 23 1.907 9.080 8.770 1.00 0.00 O ATOM 1023 CB SER B 23 -0.224 7.590 6.438 1.00 0.00 C ATOM 1024 OG SER B 23 -0.581 7.533 5.072 1.00 0.00 O ATOM 0 H SER B 23 2.697 8.184 6.801 1.00 0.00 H new ATOM 0 HA SER B 23 0.282 9.680 6.227 1.00 0.00 H new ATOM 0 HB2 SER B 23 0.276 6.666 6.729 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.121 7.674 7.052 1.00 0.00 H new ATOM 0 HG SER B 23 0.002 8.129 4.556 1.00 0.00 H new ATOM 1030 N SER B 24 -0.327 9.279 8.835 1.00 0.00 N ATOM 1031 CA SER B 24 -0.415 9.573 10.250 1.00 0.00 C ATOM 1032 C SER B 24 -0.855 8.346 11.064 1.00 0.00 C ATOM 1033 O SER B 24 -0.220 8.020 12.068 1.00 0.00 O ATOM 1034 CB SER B 24 -1.408 10.734 10.412 1.00 0.00 C ATOM 1035 OG SER B 24 -1.210 11.768 9.450 1.00 0.00 O ATOM 0 H SER B 24 -1.235 9.247 8.371 1.00 0.00 H new ATOM 0 HA SER B 24 0.566 9.850 10.635 1.00 0.00 H new ATOM 0 HB2 SER B 24 -2.425 10.352 10.324 1.00 0.00 H new ATOM 0 HB3 SER B 24 -1.311 11.152 11.414 1.00 0.00 H new ATOM 0 HG SER B 24 -1.867 12.480 9.595 1.00 0.00 H new ATOM 1041 N GLU B 25 -1.871 7.608 10.604 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.419 6.454 11.322 1.00 0.00 C ATOM 1043 C GLU B 25 -1.595 5.160 11.258 1.00 0.00 C ATOM 1044 O GLU B 25 -1.858 4.232 12.032 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.845 6.227 10.789 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.829 5.598 11.778 1.00 0.00 C ATOM 1047 CD GLU B 25 -4.866 6.303 13.137 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -4.750 7.548 13.204 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -4.944 5.592 14.161 1.00 0.00 O ATOM 0 H GLU B 25 -2.339 7.796 9.717 1.00 0.00 H new ATOM 0 HA GLU B 25 -2.400 6.699 12.384 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -4.248 7.186 10.463 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.787 5.589 9.907 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.828 5.613 11.343 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.562 4.552 11.928 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.594 5.106 10.376 1.00 0.00 N ATOM 1057 CA PHE B 26 0.279 3.938 10.192 1.00 0.00 C ATOM 1058 C PHE B 26 1.779 4.273 10.221 1.00 0.00 C ATOM 1059 O PHE B 26 2.598 3.397 10.511 1.00 0.00 O ATOM 1060 CB PHE B 26 -0.114 3.221 8.894 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.590 2.859 8.843 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.076 1.752 9.566 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.489 3.654 8.105 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.448 1.449 9.560 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.862 3.351 8.104 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.345 2.251 8.835 1.00 0.00 C ATOM 0 H PHE B 26 -0.361 5.884 9.758 1.00 0.00 H new ATOM 0 HA PHE B 26 0.126 3.276 11.044 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.128 3.859 8.044 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.481 2.314 8.791 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.391 1.134 10.127 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -2.123 4.498 7.539 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -3.814 0.597 10.114 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -4.548 3.965 7.540 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.401 2.024 8.839 1.00 0.00 H new ATOM 1076 N GLY B 27 2.142 5.536 9.998 1.00 0.00 N ATOM 1077 CA GLY B 27 3.487 6.056 9.993 1.00 0.00 C ATOM 1078 C GLY B 27 3.953 6.056 8.563 1.00 0.00 C ATOM 1079 O GLY B 27 3.468 6.839 7.749 1.00 0.00 O ATOM 0 H GLY B 27 1.451 6.261 9.805 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.512 7.064 10.407 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.141 5.441 10.612 1.00 0.00 H new ATOM 1083 N THR B 28 4.818 5.120 8.225 1.00 0.00 N ATOM 1084 CA THR B 28 5.370 5.000 6.882 1.00 0.00 C ATOM 1085 C THR B 28 5.585 3.534 6.510 1.00 0.00 C ATOM 1086 O THR B 28 6.263 2.797 7.233 1.00 0.00 O ATOM 1087 CB THR B 28 6.658 5.836 6.763 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.429 7.175 7.167 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.182 5.874 5.330 1.00 0.00 C ATOM 0 H THR B 28 5.162 4.415 8.876 1.00 0.00 H new ATOM 0 HA THR B 28 4.655 5.400 6.163 1.00 0.00 H new ATOM 0 HB THR B 28 7.393 5.357 7.410 1.00 0.00 H new ATOM 0 HG1 THR B 28 7.260 7.688 7.085 1.00 0.00 H new ATOM 0 HG21 THR B 28 8.091 6.474 5.291 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.402 4.860 4.996 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.428 6.315 4.678 1.00 0.00 H new ATOM 1097 N TYR B 29 4.995 3.100 5.395 1.00 0.00 N ATOM 1098 CA TYR B 29 5.112 1.740 4.876 1.00 0.00 C ATOM 1099 C TYR B 29 5.308 1.805 3.358 1.00 0.00 C ATOM 1100 O TYR B 29 5.326 2.885 2.767 1.00 0.00 O ATOM 1101 CB TYR B 29 3.932 0.860 5.322 1.00 0.00 C ATOM 1102 CG TYR B 29 2.577 1.230 4.754 1.00 0.00 C ATOM 1103 CD1 TYR B 29 1.791 2.199 5.399 1.00 0.00 C ATOM 1104 CD2 TYR B 29 2.100 0.604 3.588 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.531 2.560 4.889 1.00 0.00 C ATOM 1106 CE2 TYR B 29 0.839 0.951 3.079 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.045 1.920 3.728 1.00 0.00 C ATOM 1108 OH TYR B 29 -1.179 2.230 3.225 1.00 0.00 O ATOM 0 H TYR B 29 4.409 3.701 4.815 1.00 0.00 H new ATOM 0 HA TYR B 29 5.990 1.250 5.298 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.150 -0.172 5.047 1.00 0.00 H new ATOM 0 HB3 TYR B 29 3.870 0.894 6.410 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.159 2.673 6.297 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.701 -0.140 3.087 1.00 0.00 H new ATOM 0 HE1 TYR B 29 -0.059 3.319 5.381 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.473 0.472 2.183 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.349 1.693 2.423 1.00 0.00 H new ATOM 1118 N TYR B 30 5.465 0.652 2.713 1.00 0.00 N ATOM 1119 CA TYR B 30 5.689 0.532 1.285 1.00 0.00 C ATOM 1120 C TYR B 30 4.742 -0.506 0.701 1.00 0.00 C ATOM 1121 O TYR B 30 4.354 -1.455 1.393 1.00 0.00 O ATOM 1122 CB TYR B 30 7.129 0.052 1.079 1.00 0.00 C ATOM 1123 CG TYR B 30 8.206 0.881 1.755 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.776 1.960 1.064 1.00 0.00 C ATOM 1125 CD2 TYR B 30 8.623 0.589 3.072 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.736 2.764 1.696 1.00 0.00 C ATOM 1127 CE2 TYR B 30 9.563 1.411 3.719 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.111 2.518 3.034 1.00 0.00 C ATOM 1129 OH TYR B 30 11.008 3.345 3.638 1.00 0.00 O ATOM 0 H TYR B 30 5.438 -0.249 3.190 1.00 0.00 H new ATOM 0 HA TYR B 30 5.518 1.491 0.795 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.205 -0.973 1.441 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.334 0.028 0.009 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.477 2.171 0.048 1.00 0.00 H new ATOM 0 HD2 TYR B 30 8.218 -0.270 3.585 1.00 0.00 H new ATOM 0 HE1 TYR B 30 10.192 3.579 1.154 1.00 0.00 H new ATOM 0 HE2 TYR B 30 9.864 1.197 4.734 1.00 0.00 H new ATOM 0 HH TYR B 30 11.162 3.044 4.558 1.00 0.00 H new ATOM 1139 N VAL B 31 4.460 -0.386 -0.594 1.00 0.00 N ATOM 1140 CA VAL B 31 3.588 -1.277 -1.337 1.00 0.00 C ATOM 1141 C VAL B 31 4.342 -1.736 -2.573 1.00 0.00 C ATOM 1142 O VAL B 31 4.959 -0.934 -3.276 1.00 0.00 O ATOM 1143 CB VAL B 31 2.269 -0.565 -1.706 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.344 -1.461 -2.548 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.505 -0.139 -0.447 1.00 0.00 C ATOM 0 H VAL B 31 4.848 0.361 -1.170 1.00 0.00 H new ATOM 0 HA VAL B 31 3.316 -2.142 -0.732 1.00 0.00 H new ATOM 0 HB VAL B 31 2.549 0.310 -2.292 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.428 -0.919 -2.784 1.00 0.00 H new ATOM 0 HG12 VAL B 31 1.850 -1.739 -3.473 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.098 -2.361 -1.985 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.580 0.360 -0.734 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.271 -1.019 0.152 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.120 0.545 0.138 1.00 0.00 H new ATOM 1155 N ASP B 32 4.320 -3.047 -2.798 1.00 0.00 N ATOM 1156 CA ASP B 32 4.948 -3.677 -3.944 1.00 0.00 C ATOM 1157 C ASP B 32 3.843 -3.898 -4.926 1.00 0.00 C ATOM 1158 O ASP B 32 3.016 -4.786 -4.726 1.00 0.00 O ATOM 1159 CB ASP B 32 5.540 -5.053 -3.635 1.00 0.00 C ATOM 1160 CG ASP B 32 6.173 -5.675 -4.877 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.341 -4.999 -5.913 1.00 0.00 O ATOM 1162 OD2 ASP B 32 6.512 -6.876 -4.827 1.00 0.00 O ATOM 0 H ASP B 32 3.856 -3.708 -2.175 1.00 0.00 H new ATOM 0 HA ASP B 32 5.762 -3.041 -4.291 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.290 -4.961 -2.849 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.758 -5.711 -3.254 1.00 0.00 H new ATOM 1167 N HIS B 33 3.791 -3.085 -5.965 1.00 0.00 N ATOM 1168 CA HIS B 33 2.752 -3.251 -6.952 1.00 0.00 C ATOM 1169 C HIS B 33 2.952 -4.524 -7.782 1.00 0.00 C ATOM 1170 O HIS B 33 1.965 -5.050 -8.287 1.00 0.00 O ATOM 1171 CB HIS B 33 2.682 -1.989 -7.803 1.00 0.00 C ATOM 1172 CG HIS B 33 1.825 -0.922 -7.179 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.436 -0.979 -7.044 1.00 0.00 N ATOM 1174 CD2 HIS B 33 2.283 0.257 -6.672 1.00 0.00 C ATOM 1175 CE1 HIS B 33 0.084 0.208 -6.521 1.00 0.00 C ATOM 1176 NE2 HIS B 33 1.173 0.953 -6.256 1.00 0.00 N ATOM 0 H HIS B 33 4.443 -2.320 -6.142 1.00 0.00 H new ATOM 0 HA HIS B 33 1.791 -3.386 -6.455 1.00 0.00 H new ATOM 0 HB2 HIS B 33 3.689 -1.600 -7.954 1.00 0.00 H new ATOM 0 HB3 HIS B 33 2.286 -2.239 -8.787 1.00 0.00 H new ATOM 0 HD2 HIS B 33 3.312 0.580 -6.610 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -0.933 0.521 -6.338 1.00 0.00 H new ATOM 0 HE2 HIS B 33 1.174 1.876 -5.821 1.00 0.00 H new ATOM 1184 N THR B 34 4.159 -5.095 -7.883 1.00 0.00 N ATOM 1185 CA THR B 34 4.380 -6.299 -8.685 1.00 0.00 C ATOM 1186 C THR B 34 3.670 -7.503 -8.065 1.00 0.00 C ATOM 1187 O THR B 34 2.983 -8.259 -8.757 1.00 0.00 O ATOM 1188 CB THR B 34 5.894 -6.564 -8.836 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.529 -5.450 -9.427 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.194 -7.762 -9.742 1.00 0.00 C ATOM 0 H THR B 34 4.995 -4.741 -7.419 1.00 0.00 H new ATOM 0 HA THR B 34 3.957 -6.141 -9.677 1.00 0.00 H new ATOM 0 HB THR B 34 6.263 -6.761 -7.830 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.488 -5.629 -9.516 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.272 -7.903 -9.813 1.00 0.00 H new ATOM 0 HG22 THR B 34 5.738 -8.659 -9.323 1.00 0.00 H new ATOM 0 HG23 THR B 34 5.786 -7.578 -10.736 1.00 0.00 H new ATOM 1198 N ASN B 35 3.795 -7.669 -6.747 1.00 0.00 N ATOM 1199 CA ASN B 35 3.204 -8.785 -6.007 1.00 0.00 C ATOM 1200 C ASN B 35 2.000 -8.357 -5.171 1.00 0.00 C ATOM 1201 O ASN B 35 1.385 -9.184 -4.501 1.00 0.00 O ATOM 1202 CB ASN B 35 4.288 -9.402 -5.115 1.00 0.00 C ATOM 1203 CG ASN B 35 5.396 -10.056 -5.924 1.00 0.00 C ATOM 1204 OD1 ASN B 35 5.251 -11.186 -6.385 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.505 -9.367 -6.113 1.00 0.00 N ATOM 0 H ASN B 35 4.317 -7.023 -6.155 1.00 0.00 H new ATOM 0 HA ASN B 35 2.834 -9.520 -6.722 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.715 -8.628 -4.477 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.835 -10.144 -4.457 1.00 0.00 H new ATOM 0 HD21 ASN B 35 7.270 -9.770 -6.654 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.597 -8.431 -5.718 1.00 0.00 H new ATOM 1212 N LYS B 36 1.625 -7.078 -5.225 1.00 0.00 N ATOM 1213 CA LYS B 36 0.527 -6.458 -4.490 1.00 0.00 C ATOM 1214 C LYS B 36 0.610 -6.806 -3.004 1.00 0.00 C ATOM 1215 O LYS B 36 -0.342 -7.341 -2.424 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.827 -6.745 -5.164 1.00 0.00 C ATOM 1217 CG LYS B 36 -0.948 -6.111 -6.561 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.121 -4.585 -6.536 1.00 0.00 C ATOM 1219 CE LYS B 36 -0.851 -3.832 -7.849 1.00 0.00 C ATOM 1220 NZ LYS B 36 -0.666 -4.684 -9.040 1.00 0.00 N ATOM 0 H LYS B 36 2.112 -6.408 -5.821 1.00 0.00 H new ATOM 0 HA LYS B 36 0.621 -5.373 -4.530 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.964 -7.823 -5.247 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.630 -6.369 -4.529 1.00 0.00 H new ATOM 0 HG2 LYS B 36 -0.058 -6.357 -7.140 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -1.798 -6.555 -7.079 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -2.141 -4.365 -6.222 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -0.458 -4.181 -5.771 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -1.682 -3.151 -8.035 1.00 0.00 H new ATOM 0 HE3 LYS B 36 0.041 -3.219 -7.720 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -0.761 -4.105 -9.899 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 0.280 -5.114 -9.015 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -1.387 -5.433 -9.046 1.00 0.00 H new ATOM 1234 N ARG B 37 1.765 -6.520 -2.395 1.00 0.00 N ATOM 1235 CA ARG B 37 2.031 -6.775 -0.975 1.00 0.00 C ATOM 1236 C ARG B 37 2.344 -5.456 -0.280 1.00 0.00 C ATOM 1237 O ARG B 37 2.541 -4.440 -0.952 1.00 0.00 O ATOM 1238 CB ARG B 37 3.201 -7.766 -0.794 1.00 0.00 C ATOM 1239 CG ARG B 37 3.065 -9.051 -1.627 1.00 0.00 C ATOM 1240 CD ARG B 37 4.022 -10.163 -1.178 1.00 0.00 C ATOM 1241 NE ARG B 37 5.442 -9.837 -1.410 1.00 0.00 N ATOM 1242 CZ ARG B 37 6.472 -10.662 -1.184 1.00 0.00 C ATOM 1243 NH1 ARG B 37 6.287 -11.855 -0.646 1.00 0.00 N ATOM 1244 NH2 ARG B 37 7.705 -10.289 -1.495 1.00 0.00 N ATOM 0 H ARG B 37 2.555 -6.098 -2.883 1.00 0.00 H new ATOM 0 HA ARG B 37 1.145 -7.226 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.132 -7.267 -1.064 1.00 0.00 H new ATOM 0 HB3 ARG B 37 3.277 -8.034 0.260 1.00 0.00 H new ATOM 0 HG2 ARG B 37 2.039 -9.414 -1.560 1.00 0.00 H new ATOM 0 HG3 ARG B 37 3.253 -8.819 -2.675 1.00 0.00 H new ATOM 0 HD2 ARG B 37 3.869 -10.358 -0.116 1.00 0.00 H new ATOM 0 HD3 ARG B 37 3.775 -11.082 -1.710 1.00 0.00 H new ATOM 0 HE ARG B 37 5.656 -8.908 -1.772 1.00 0.00 H new ATOM 0 HH11 ARG B 37 5.347 -12.161 -0.395 1.00 0.00 H new ATOM 0 HH12 ARG B 37 7.084 -12.469 -0.482 1.00 0.00 H new ATOM 0 HH21 ARG B 37 7.871 -9.371 -1.908 1.00 0.00 H new ATOM 0 HH22 ARG B 37 8.488 -10.920 -1.322 1.00 0.00 H new ATOM 1258 N ALA B 38 2.361 -5.442 1.051 1.00 0.00 N ATOM 1259 CA ALA B 38 2.667 -4.276 1.873 1.00 0.00 C ATOM 1260 C ALA B 38 3.721 -4.713 2.888 1.00 0.00 C ATOM 1261 O ALA B 38 3.689 -5.861 3.343 1.00 0.00 O ATOM 1262 CB ALA B 38 1.422 -3.743 2.604 1.00 0.00 C ATOM 0 H ALA B 38 2.154 -6.273 1.606 1.00 0.00 H new ATOM 0 HA ALA B 38 3.028 -3.465 1.240 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.696 -2.875 3.204 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.666 -3.455 1.873 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.021 -4.521 3.253 1.00 0.00 H new ATOM 1268 N GLN B 39 4.665 -3.833 3.213 1.00 0.00 N ATOM 1269 CA GLN B 39 5.718 -4.093 4.186 1.00 0.00 C ATOM 1270 C GLN B 39 6.204 -2.763 4.759 1.00 0.00 C ATOM 1271 O GLN B 39 6.190 -1.739 4.072 1.00 0.00 O ATOM 1272 CB GLN B 39 6.869 -4.910 3.577 1.00 0.00 C ATOM 1273 CG GLN B 39 7.548 -4.269 2.357 1.00 0.00 C ATOM 1274 CD GLN B 39 8.717 -5.140 1.901 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.532 -6.309 1.572 1.00 0.00 O ATOM 1276 NE2 GLN B 39 9.934 -4.635 1.898 1.00 0.00 N ATOM 0 H GLN B 39 4.719 -2.903 2.799 1.00 0.00 H new ATOM 0 HA GLN B 39 5.314 -4.701 4.995 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.622 -5.077 4.347 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.486 -5.889 3.288 1.00 0.00 H new ATOM 0 HG2 GLN B 39 6.828 -4.156 1.546 1.00 0.00 H new ATOM 0 HG3 GLN B 39 7.903 -3.270 2.610 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.084 -3.664 2.172 1.00 0.00 H new ATOM 0 HE22 GLN B 39 10.726 -5.215 1.622 1.00 0.00 H new ATOM 1285 N TYR B 40 6.652 -2.770 6.013 1.00 0.00 N ATOM 1286 CA TYR B 40 7.159 -1.594 6.709 1.00 0.00 C ATOM 1287 C TYR B 40 8.677 -1.472 6.505 1.00 0.00 C ATOM 1288 O TYR B 40 9.272 -0.486 6.937 1.00 0.00 O ATOM 1289 CB TYR B 40 6.828 -1.688 8.212 1.00 0.00 C ATOM 1290 CG TYR B 40 5.355 -1.836 8.571 1.00 0.00 C ATOM 1291 CD1 TYR B 40 4.518 -0.705 8.617 1.00 0.00 C ATOM 1292 CD2 TYR B 40 4.813 -3.101 8.876 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.172 -0.829 8.998 1.00 0.00 C ATOM 1294 CE2 TYR B 40 3.453 -3.240 9.218 1.00 0.00 C ATOM 1295 CZ TYR B 40 2.634 -2.091 9.318 1.00 0.00 C ATOM 1296 OH TYR B 40 1.330 -2.169 9.706 1.00 0.00 O ATOM 0 H TYR B 40 6.672 -3.614 6.585 1.00 0.00 H new ATOM 0 HA TYR B 40 6.680 -0.705 6.298 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.369 -2.538 8.629 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.212 -0.794 8.703 1.00 0.00 H new ATOM 0 HD1 TYR B 40 4.914 0.266 8.357 1.00 0.00 H new ATOM 0 HD2 TYR B 40 5.448 -3.974 8.847 1.00 0.00 H new ATOM 0 HE1 TYR B 40 2.545 0.049 9.046 1.00 0.00 H new ATOM 0 HE2 TYR B 40 3.038 -4.220 9.403 1.00 0.00 H new ATOM 0 HH TYR B 40 0.756 -1.814 8.996 1.00 0.00 H new ATOM 1306 N ARG B 41 9.336 -2.480 5.920 1.00 0.00 N ATOM 1307 CA ARG B 41 10.774 -2.494 5.670 1.00 0.00 C ATOM 1308 C ARG B 41 11.026 -1.976 4.265 1.00 0.00 C ATOM 1309 O ARG B 41 10.169 -2.159 3.405 1.00 0.00 O ATOM 1310 CB ARG B 41 11.339 -3.924 5.775 1.00 0.00 C ATOM 1311 CG ARG B 41 10.839 -4.691 7.010 1.00 0.00 C ATOM 1312 CD ARG B 41 11.913 -5.573 7.648 1.00 0.00 C ATOM 1313 NE ARG B 41 12.430 -6.642 6.771 1.00 0.00 N ATOM 1314 CZ ARG B 41 13.389 -7.511 7.127 1.00 0.00 C ATOM 1315 NH1 ARG B 41 13.988 -7.400 8.305 1.00 0.00 N ATOM 1316 NH2 ARG B 41 13.759 -8.485 6.307 1.00 0.00 N ATOM 0 H ARG B 41 8.867 -3.328 5.601 1.00 0.00 H new ATOM 0 HA ARG B 41 11.265 -1.868 6.414 1.00 0.00 H new ATOM 0 HB2 ARG B 41 11.068 -4.480 4.877 1.00 0.00 H new ATOM 0 HB3 ARG B 41 12.428 -3.875 5.803 1.00 0.00 H new ATOM 0 HG2 ARG B 41 10.477 -3.978 7.750 1.00 0.00 H new ATOM 0 HG3 ARG B 41 9.990 -5.312 6.724 1.00 0.00 H new ATOM 0 HD2 ARG B 41 12.745 -4.942 7.959 1.00 0.00 H new ATOM 0 HD3 ARG B 41 11.503 -6.027 8.550 1.00 0.00 H new ATOM 0 HE ARG B 41 12.033 -6.726 5.835 1.00 0.00 H new ATOM 0 HH11 ARG B 41 13.720 -6.652 8.945 1.00 0.00 H new ATOM 0 HH12 ARG B 41 14.716 -8.063 8.571 1.00 0.00 H new ATOM 0 HH21 ARG B 41 13.314 -8.580 5.394 1.00 0.00 H new ATOM 0 HH22 ARG B 41 14.489 -9.139 6.589 1.00 0.00 H new ATOM 1330 N HIS B 42 12.189 -1.385 4.009 1.00 0.00 N ATOM 1331 CA HIS B 42 12.524 -0.874 2.681 1.00 0.00 C ATOM 1332 C HIS B 42 12.670 -2.069 1.716 1.00 0.00 C ATOM 1333 O HIS B 42 13.097 -3.139 2.170 1.00 0.00 O ATOM 1334 CB HIS B 42 13.796 -0.032 2.804 1.00 0.00 C ATOM 1335 CG HIS B 42 14.129 0.789 1.588 1.00 0.00 C ATOM 1336 ND1 HIS B 42 15.114 0.470 0.650 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.573 1.997 1.271 1.00 0.00 C ATOM 1338 CE1 HIS B 42 15.122 1.500 -0.216 1.00 0.00 C ATOM 1339 NE2 HIS B 42 14.214 2.428 0.130 1.00 0.00 N ATOM 0 H HIS B 42 12.920 -1.247 4.707 1.00 0.00 H new ATOM 0 HA HIS B 42 11.744 -0.231 2.274 1.00 0.00 H new ATOM 0 HB2 HIS B 42 13.691 0.636 3.659 1.00 0.00 H new ATOM 0 HB3 HIS B 42 14.634 -0.695 3.018 1.00 0.00 H new ATOM 0 HD2 HIS B 42 12.789 2.510 1.807 1.00 0.00 H new ATOM 0 HE1 HIS B 42 15.772 1.571 -1.075 1.00 0.00 H new ATOM 0 HE2 HIS B 42 14.031 3.300 -0.366 1.00 0.00 H new ATOM 1347 N PRO B 43 12.409 -1.935 0.400 1.00 0.00 N ATOM 1348 CA PRO B 43 12.484 -3.071 -0.517 1.00 0.00 C ATOM 1349 C PRO B 43 13.853 -3.425 -1.082 1.00 0.00 C ATOM 1350 O PRO B 43 14.093 -4.598 -1.373 1.00 0.00 O ATOM 1351 CB PRO B 43 11.558 -2.690 -1.667 1.00 0.00 C ATOM 1352 CG PRO B 43 11.645 -1.171 -1.738 1.00 0.00 C ATOM 1353 CD PRO B 43 11.914 -0.748 -0.294 1.00 0.00 C ATOM 0 HA PRO B 43 12.213 -3.966 0.044 1.00 0.00 H new ATOM 0 HB2 PRO B 43 11.876 -3.150 -2.602 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.536 -3.021 -1.481 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.445 -0.848 -2.404 1.00 0.00 H new ATOM 0 HG3 PRO B 43 10.720 -0.735 -2.116 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.647 0.058 -0.256 1.00 0.00 H new ATOM 0 HD3 PRO B 43 11.005 -0.374 0.177 1.00 0.00 H new