USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=17 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: A 30 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 42 HIS : no HE2:sc= -1.04 K(o=-1,f=-2.4) USER MOD Set 2.1: A 40 TYR OH : rot 40:sc= 0.0242 USER MOD Set 2.2: B 33 HIS : no HD1:sc= 0.6 K(o=2.3,f=-7.6!) USER MOD Set 2.3: B 36 LYS NZ :NH3+ 162:sc= 1.71 (180deg=0.199) USER MOD Set 3.1: A 33 HIS : no HD1:sc= 1.01 K(o=3.3,f=-13!) USER MOD Set 3.2: A 36 LYS NZ :NH3+ 161:sc= 2.25 (180deg=0.957) USER MOD Set 3.3: B 29 TYR OH : rot 180:sc= -0.0593 USER MOD Set 3.4: B 40 TYR OH : rot -109:sc= 0.119 USER MOD Single : A 23 SER OG : rot 102:sc= 1.33 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0694 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.235 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 1.19 K(o=1.2,f=-0.03) USER MOD Single : A 39 GLN : amide:sc= 1.11 K(o=1.1,f=-0.019) USER MOD Single : B 23 SER OG : rot 180:sc= -0.218 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 180:sc= -0.025 USER MOD Single : B 30 TYR OH : rot 180:sc= 0 USER MOD Single : B 34 THR OG1 : rot 105:sc= 1.31 USER MOD Single : B 35 ASN : amide:sc= 0.861 K(o=0.86,f=0) USER MOD Single : B 39 GLN : amide:sc= 0.904 K(o=0.9,f=-0.00052) USER MOD Single : B 42 HIS : no HD1:sc= -2.02! C(o=-2!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.182 4.944 3.976 1.00 0.00 N ATOM 161 CA LEU A 14 -12.757 3.545 4.086 1.00 0.00 C ATOM 162 C LEU A 14 -13.051 2.972 5.474 1.00 0.00 C ATOM 163 O LEU A 14 -13.270 3.739 6.416 1.00 0.00 O ATOM 164 CB LEU A 14 -11.234 3.479 3.858 1.00 0.00 C ATOM 165 CG LEU A 14 -10.817 3.496 2.384 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.304 3.677 2.321 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.146 2.180 1.673 1.00 0.00 C ATOM 0 HA LEU A 14 -13.305 2.963 3.345 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.765 4.322 4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.848 2.572 4.323 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.360 4.304 1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.982 3.692 1.280 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.030 4.617 2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.817 2.851 2.839 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.832 2.241 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.621 1.360 2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.220 2.001 1.718 1.00 0.00 H new ATOM 179 N PRO A 15 -13.050 1.633 5.635 1.00 0.00 N ATOM 180 CA PRO A 15 -13.277 1.027 6.935 1.00 0.00 C ATOM 181 C PRO A 15 -12.045 1.251 7.821 1.00 0.00 C ATOM 182 O PRO A 15 -10.959 1.568 7.315 1.00 0.00 O ATOM 183 CB PRO A 15 -13.491 -0.466 6.690 1.00 0.00 C ATOM 184 CG PRO A 15 -12.793 -0.726 5.365 1.00 0.00 C ATOM 185 CD PRO A 15 -12.826 0.602 4.627 1.00 0.00 C ATOM 0 HA PRO A 15 -14.140 1.463 7.438 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.062 -1.067 7.492 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.551 -0.714 6.638 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.769 -1.065 5.520 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.303 -1.504 4.798 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -11.889 0.775 4.098 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.620 0.611 3.880 1.00 0.00 H new ATOM 193 N PRO A 16 -12.172 1.051 9.140 1.00 0.00 N ATOM 194 CA PRO A 16 -11.053 1.224 10.045 1.00 0.00 C ATOM 195 C PRO A 16 -9.987 0.169 9.725 1.00 0.00 C ATOM 196 O PRO A 16 -10.291 -1.012 9.521 1.00 0.00 O ATOM 197 CB PRO A 16 -11.637 1.094 11.454 1.00 0.00 C ATOM 198 CG PRO A 16 -12.909 0.276 11.252 1.00 0.00 C ATOM 199 CD PRO A 16 -13.380 0.674 9.858 1.00 0.00 C ATOM 0 HA PRO A 16 -10.557 2.190 9.950 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.943 0.593 12.129 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.855 2.070 11.888 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.711 -0.794 11.317 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.658 0.508 12.009 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.890 -0.153 9.364 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -14.086 1.503 9.903 1.00 0.00 H new ATOM 207 N GLY A 17 -8.734 0.607 9.666 1.00 0.00 N ATOM 208 CA GLY A 17 -7.576 -0.215 9.385 1.00 0.00 C ATOM 209 C GLY A 17 -7.174 -0.248 7.913 1.00 0.00 C ATOM 210 O GLY A 17 -6.118 -0.816 7.621 1.00 0.00 O ATOM 0 H GLY A 17 -8.494 1.586 9.820 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.734 0.151 9.972 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.778 -1.233 9.718 1.00 0.00 H new ATOM 214 N TRP A 18 -7.987 0.262 6.984 1.00 0.00 N ATOM 215 CA TRP A 18 -7.623 0.284 5.566 1.00 0.00 C ATOM 216 C TRP A 18 -6.975 1.627 5.235 1.00 0.00 C ATOM 217 O TRP A 18 -7.036 2.568 6.026 1.00 0.00 O ATOM 218 CB TRP A 18 -8.855 0.022 4.694 1.00 0.00 C ATOM 219 CG TRP A 18 -9.097 -1.431 4.456 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.653 -2.284 5.339 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.770 -2.225 3.279 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.673 -3.554 4.809 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.148 -3.577 3.532 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.215 -1.929 2.015 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -8.993 -4.582 2.566 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -8.067 -2.919 1.028 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.467 -4.242 1.307 1.00 0.00 C ATOM 0 H TRP A 18 -8.901 0.665 7.189 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.904 -0.509 5.357 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.732 0.458 5.172 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.730 0.527 3.736 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.026 -2.012 6.315 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -10.031 -4.375 5.298 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.897 -0.919 1.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.273 -5.602 2.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.650 -2.668 0.064 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.368 -5.002 0.546 1.00 0.00 H new ATOM 238 N GLU A 19 -6.365 1.732 4.055 1.00 0.00 N ATOM 239 CA GLU A 19 -5.722 2.949 3.587 1.00 0.00 C ATOM 240 C GLU A 19 -5.984 3.137 2.090 1.00 0.00 C ATOM 241 O GLU A 19 -6.282 2.167 1.382 1.00 0.00 O ATOM 242 CB GLU A 19 -4.207 2.852 3.880 1.00 0.00 C ATOM 243 CG GLU A 19 -3.463 4.180 3.657 1.00 0.00 C ATOM 244 CD GLU A 19 -4.170 5.293 4.425 1.00 0.00 C ATOM 245 OE1 GLU A 19 -4.115 5.294 5.675 1.00 0.00 O ATOM 246 OE2 GLU A 19 -4.959 6.021 3.785 1.00 0.00 O ATOM 0 H GLU A 19 -6.305 0.960 3.391 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.131 3.816 4.107 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.062 2.530 4.911 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.768 2.085 3.242 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.430 4.091 3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.433 4.419 2.594 1.00 0.00 H new ATOM 253 N ARG A 20 -5.903 4.383 1.617 1.00 0.00 N ATOM 254 CA ARG A 20 -6.068 4.786 0.227 1.00 0.00 C ATOM 255 C ARG A 20 -4.799 5.548 -0.098 1.00 0.00 C ATOM 256 O ARG A 20 -4.418 6.463 0.630 1.00 0.00 O ATOM 257 CB ARG A 20 -7.278 5.703 -0.016 1.00 0.00 C ATOM 258 CG ARG A 20 -7.445 5.967 -1.526 1.00 0.00 C ATOM 259 CD ARG A 20 -8.532 7.000 -1.809 1.00 0.00 C ATOM 260 NE ARG A 20 -8.110 8.338 -1.372 1.00 0.00 N ATOM 261 CZ ARG A 20 -8.881 9.423 -1.344 1.00 0.00 C ATOM 262 NH1 ARG A 20 -10.090 9.410 -1.889 1.00 0.00 N ATOM 263 NH2 ARG A 20 -8.424 10.524 -0.773 1.00 0.00 N ATOM 0 H ARG A 20 -5.710 5.176 2.229 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.243 3.908 -0.394 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.181 5.241 0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.142 6.646 0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.498 6.314 -1.940 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.691 5.034 -2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.756 7.015 -2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.450 6.718 -1.294 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.144 8.445 -1.064 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.439 8.562 -2.336 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.671 10.248 -1.861 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.491 10.535 -0.361 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.004 11.362 -0.745 1.00 0.00 H new ATOM 277 N VAL A 21 -4.165 5.192 -1.202 1.00 0.00 N ATOM 278 CA VAL A 21 -2.942 5.833 -1.648 1.00 0.00 C ATOM 279 C VAL A 21 -3.186 6.396 -3.039 1.00 0.00 C ATOM 280 O VAL A 21 -3.754 5.694 -3.881 1.00 0.00 O ATOM 281 CB VAL A 21 -1.811 4.795 -1.652 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.529 5.321 -2.310 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.505 4.350 -0.218 1.00 0.00 C ATOM 0 H VAL A 21 -4.487 4.445 -1.817 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.652 6.647 -0.984 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.158 3.948 -2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.237 4.546 -2.285 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.736 5.593 -3.345 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.175 6.198 -1.768 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.702 3.614 -0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.198 5.213 0.373 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.397 3.907 0.224 1.00 0.00 H new ATOM 293 N GLU A 22 -2.793 7.649 -3.261 1.00 0.00 N ATOM 294 CA GLU A 22 -2.905 8.325 -4.542 1.00 0.00 C ATOM 295 C GLU A 22 -1.478 8.418 -5.098 1.00 0.00 C ATOM 296 O GLU A 22 -0.514 8.650 -4.362 1.00 0.00 O ATOM 297 CB GLU A 22 -3.655 9.663 -4.451 1.00 0.00 C ATOM 298 CG GLU A 22 -3.080 10.707 -3.475 1.00 0.00 C ATOM 299 CD GLU A 22 -3.739 12.086 -3.648 1.00 0.00 C ATOM 300 OE1 GLU A 22 -4.091 12.484 -4.781 1.00 0.00 O ATOM 301 OE2 GLU A 22 -4.018 12.770 -2.635 1.00 0.00 O ATOM 0 H GLU A 22 -2.378 8.232 -2.534 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.529 7.764 -5.238 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -3.685 10.106 -5.446 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.686 9.458 -4.163 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.224 10.363 -2.451 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.005 10.797 -3.633 1.00 0.00 H new ATOM 308 N SER A 23 -1.350 8.195 -6.398 1.00 0.00 N ATOM 309 CA SER A 23 -0.129 8.185 -7.183 1.00 0.00 C ATOM 310 C SER A 23 -0.395 8.797 -8.569 1.00 0.00 C ATOM 311 O SER A 23 -1.473 9.332 -8.838 1.00 0.00 O ATOM 312 CB SER A 23 0.240 6.695 -7.305 1.00 0.00 C ATOM 313 OG SER A 23 1.487 6.453 -7.913 1.00 0.00 O ATOM 0 H SER A 23 -2.167 8.000 -6.977 1.00 0.00 H new ATOM 0 HA SER A 23 0.672 8.767 -6.728 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.242 6.251 -6.310 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.535 6.187 -7.879 1.00 0.00 H new ATOM 0 HG SER A 23 2.151 6.243 -7.224 1.00 0.00 H new ATOM 319 N SER A 24 0.597 8.710 -9.450 1.00 0.00 N ATOM 320 CA SER A 24 0.573 9.172 -10.832 1.00 0.00 C ATOM 321 C SER A 24 0.979 7.995 -11.720 1.00 0.00 C ATOM 322 O SER A 24 0.378 7.785 -12.777 1.00 0.00 O ATOM 323 CB SER A 24 1.495 10.369 -11.025 1.00 0.00 C ATOM 324 OG SER A 24 1.066 11.467 -10.237 1.00 0.00 O ATOM 0 H SER A 24 1.493 8.290 -9.202 1.00 0.00 H new ATOM 0 HA SER A 24 -0.427 9.511 -11.103 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.514 10.096 -10.752 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.512 10.655 -12.077 1.00 0.00 H new ATOM 0 HG SER A 24 1.672 12.225 -10.374 1.00 0.00 H new ATOM 330 N GLU A 25 1.952 7.193 -11.269 1.00 0.00 N ATOM 331 CA GLU A 25 2.407 6.014 -11.995 1.00 0.00 C ATOM 332 C GLU A 25 1.305 4.951 -11.913 1.00 0.00 C ATOM 333 O GLU A 25 1.040 4.256 -12.892 1.00 0.00 O ATOM 334 CB GLU A 25 3.712 5.461 -11.376 1.00 0.00 C ATOM 335 CG GLU A 25 4.864 5.378 -12.385 1.00 0.00 C ATOM 336 CD GLU A 25 5.316 6.766 -12.826 1.00 0.00 C ATOM 337 OE1 GLU A 25 4.766 7.288 -13.820 1.00 0.00 O ATOM 338 OE2 GLU A 25 6.149 7.374 -12.117 1.00 0.00 O ATOM 0 H GLU A 25 2.443 7.349 -10.388 1.00 0.00 H new ATOM 0 HA GLU A 25 2.611 6.278 -13.033 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.011 6.097 -10.543 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.522 4.469 -10.967 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.703 4.845 -11.939 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.547 4.803 -13.255 1.00 0.00 H new ATOM 345 N PHE A 26 0.591 4.893 -10.779 1.00 0.00 N ATOM 346 CA PHE A 26 -0.466 3.915 -10.547 1.00 0.00 C ATOM 347 C PHE A 26 -1.870 4.519 -10.445 1.00 0.00 C ATOM 348 O PHE A 26 -2.849 3.780 -10.580 1.00 0.00 O ATOM 349 CB PHE A 26 -0.105 3.104 -9.295 1.00 0.00 C ATOM 350 CG PHE A 26 1.349 2.667 -9.232 1.00 0.00 C ATOM 351 CD1 PHE A 26 1.839 1.699 -10.130 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.227 3.263 -8.306 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.193 1.323 -10.091 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.586 2.911 -8.291 1.00 0.00 C ATOM 355 CZ PHE A 26 4.066 1.934 -9.175 1.00 0.00 C ATOM 0 H PHE A 26 0.737 5.530 -9.996 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.518 3.266 -11.422 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.332 3.701 -8.412 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.740 2.219 -9.253 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.174 1.245 -10.849 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.853 3.994 -7.604 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.562 0.564 -10.765 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.261 3.392 -7.599 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.108 1.651 -9.152 1.00 0.00 H new ATOM 365 N GLY A 27 -2.001 5.829 -10.224 1.00 0.00 N ATOM 366 CA GLY A 27 -3.289 6.509 -10.118 1.00 0.00 C ATOM 367 C GLY A 27 -3.773 6.457 -8.676 1.00 0.00 C ATOM 368 O GLY A 27 -3.511 7.383 -7.912 1.00 0.00 O ATOM 0 H GLY A 27 -1.203 6.454 -10.112 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.193 7.545 -10.444 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.018 6.034 -10.775 1.00 0.00 H new ATOM 372 N THR A 28 -4.452 5.383 -8.275 1.00 0.00 N ATOM 373 CA THR A 28 -4.948 5.226 -6.907 1.00 0.00 C ATOM 374 C THR A 28 -5.168 3.743 -6.611 1.00 0.00 C ATOM 375 O THR A 28 -5.508 2.980 -7.524 1.00 0.00 O ATOM 376 CB THR A 28 -6.305 5.947 -6.703 1.00 0.00 C ATOM 377 OG1 THR A 28 -6.405 7.159 -7.427 1.00 0.00 O ATOM 378 CG2 THR A 28 -6.615 6.250 -5.229 1.00 0.00 C ATOM 0 H THR A 28 -4.674 4.598 -8.888 1.00 0.00 H new ATOM 0 HA THR A 28 -4.204 5.661 -6.240 1.00 0.00 H new ATOM 0 HB THR A 28 -7.035 5.234 -7.086 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.280 7.568 -7.261 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.578 6.755 -5.156 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.650 5.318 -4.666 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.836 6.893 -4.818 1.00 0.00 H new ATOM 386 N TYR A 29 -4.937 3.326 -5.366 1.00 0.00 N ATOM 387 CA TYR A 29 -5.169 1.949 -4.923 1.00 0.00 C ATOM 388 C TYR A 29 -5.424 1.931 -3.412 1.00 0.00 C ATOM 389 O TYR A 29 -5.124 2.916 -2.725 1.00 0.00 O ATOM 390 CB TYR A 29 -4.015 1.024 -5.317 1.00 0.00 C ATOM 391 CG TYR A 29 -2.656 1.419 -4.780 1.00 0.00 C ATOM 392 CD1 TYR A 29 -1.866 2.364 -5.464 1.00 0.00 C ATOM 393 CD2 TYR A 29 -2.189 0.837 -3.588 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.621 2.748 -4.946 1.00 0.00 C ATOM 395 CE2 TYR A 29 -0.924 1.183 -3.090 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.143 2.146 -3.763 1.00 0.00 C ATOM 397 OH TYR A 29 1.071 2.494 -3.274 1.00 0.00 O ATOM 0 H TYR A 29 -4.581 3.937 -4.631 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.055 1.565 -5.429 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.245 0.016 -4.971 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.959 0.983 -6.405 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.220 2.794 -6.389 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.803 0.125 -3.057 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.032 3.500 -5.449 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.549 0.713 -2.193 1.00 0.00 H new ATOM 0 HH TYR A 29 1.250 1.989 -2.454 1.00 0.00 H new ATOM 407 N TYR A 30 -5.915 0.812 -2.863 1.00 0.00 N ATOM 408 CA TYR A 30 -6.207 0.660 -1.442 1.00 0.00 C ATOM 409 C TYR A 30 -5.338 -0.447 -0.850 1.00 0.00 C ATOM 410 O TYR A 30 -5.114 -1.471 -1.505 1.00 0.00 O ATOM 411 CB TYR A 30 -7.687 0.305 -1.245 1.00 0.00 C ATOM 412 CG TYR A 30 -8.677 1.159 -2.011 1.00 0.00 C ATOM 413 CD1 TYR A 30 -9.000 2.449 -1.559 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.286 0.655 -3.174 1.00 0.00 C ATOM 415 CE1 TYR A 30 -9.973 3.214 -2.228 1.00 0.00 C ATOM 416 CE2 TYR A 30 -10.262 1.407 -3.847 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.634 2.679 -3.359 1.00 0.00 C ATOM 418 OH TYR A 30 -11.609 3.385 -3.992 1.00 0.00 O ATOM 0 H TYR A 30 -6.122 -0.025 -3.409 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.992 1.601 -0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.833 -0.736 -1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.920 0.376 -0.183 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.499 2.856 -0.693 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -9.001 -0.316 -3.552 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -10.215 4.207 -1.879 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.728 1.013 -4.738 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.951 2.864 -4.748 1.00 0.00 H new ATOM 428 N VAL A 31 -4.912 -0.292 0.403 1.00 0.00 N ATOM 429 CA VAL A 31 -4.078 -1.271 1.109 1.00 0.00 C ATOM 430 C VAL A 31 -4.754 -1.702 2.409 1.00 0.00 C ATOM 431 O VAL A 31 -5.408 -0.914 3.094 1.00 0.00 O ATOM 432 CB VAL A 31 -2.655 -0.720 1.330 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.771 -1.654 2.175 1.00 0.00 C ATOM 434 CG2 VAL A 31 -1.922 -0.509 -0.003 1.00 0.00 C ATOM 0 H VAL A 31 -5.138 0.528 0.966 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.972 -2.163 0.492 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.802 0.223 1.857 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.783 -1.210 2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.226 -1.797 3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.678 -2.618 1.675 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.922 -0.120 0.189 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.846 -1.460 -0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.477 0.203 -0.615 1.00 0.00 H new ATOM 444 N ASP A 32 -4.598 -2.987 2.717 1.00 0.00 N ATOM 445 CA ASP A 32 -5.106 -3.677 3.886 1.00 0.00 C ATOM 446 C ASP A 32 -3.966 -3.980 4.827 1.00 0.00 C ATOM 447 O ASP A 32 -3.093 -4.792 4.509 1.00 0.00 O ATOM 448 CB ASP A 32 -5.702 -5.022 3.491 1.00 0.00 C ATOM 449 CG ASP A 32 -6.253 -5.779 4.700 1.00 0.00 C ATOM 450 OD1 ASP A 32 -6.487 -5.186 5.777 1.00 0.00 O ATOM 451 OD2 ASP A 32 -6.403 -7.010 4.554 1.00 0.00 O ATOM 0 H ASP A 32 -4.074 -3.614 2.107 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.857 -3.038 4.351 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.500 -4.866 2.766 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.939 -5.627 3.001 1.00 0.00 H new ATOM 456 N HIS A 33 -3.956 -3.341 5.986 1.00 0.00 N ATOM 457 CA HIS A 33 -2.912 -3.582 6.961 1.00 0.00 C ATOM 458 C HIS A 33 -3.068 -4.927 7.676 1.00 0.00 C ATOM 459 O HIS A 33 -2.063 -5.444 8.159 1.00 0.00 O ATOM 460 CB HIS A 33 -2.915 -2.451 7.985 1.00 0.00 C ATOM 461 CG HIS A 33 -1.930 -1.377 7.649 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.593 -1.373 8.039 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.206 -0.256 6.931 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.104 -0.195 7.626 1.00 0.00 C ATOM 465 NE2 HIS A 33 -1.042 0.472 6.927 1.00 0.00 N ATOM 0 H HIS A 33 -4.656 -2.656 6.271 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.963 -3.616 6.426 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.914 -2.019 8.043 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.685 -2.856 8.971 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.143 0.006 6.463 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.894 0.166 7.825 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.909 1.373 6.468 1.00 0.00 H new ATOM 473 N THR A 34 -4.266 -5.514 7.722 1.00 0.00 N ATOM 474 CA THR A 34 -4.522 -6.776 8.414 1.00 0.00 C ATOM 475 C THR A 34 -3.864 -7.961 7.712 1.00 0.00 C ATOM 476 O THR A 34 -3.386 -8.889 8.368 1.00 0.00 O ATOM 477 CB THR A 34 -6.047 -6.979 8.497 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.663 -5.846 9.080 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.466 -8.185 9.334 1.00 0.00 C ATOM 0 H THR A 34 -5.094 -5.121 7.274 1.00 0.00 H new ATOM 0 HA THR A 34 -4.087 -6.725 9.412 1.00 0.00 H new ATOM 0 HB THR A 34 -6.365 -7.141 7.467 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.632 -5.987 9.125 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.553 -8.261 9.344 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.043 -9.092 8.902 1.00 0.00 H new ATOM 0 HG23 THR A 34 -6.101 -8.064 10.354 1.00 0.00 H new ATOM 487 N ASN A 35 -3.793 -7.916 6.381 1.00 0.00 N ATOM 488 CA ASN A 35 -3.226 -8.990 5.571 1.00 0.00 C ATOM 489 C ASN A 35 -2.064 -8.522 4.702 1.00 0.00 C ATOM 490 O ASN A 35 -1.494 -9.333 3.968 1.00 0.00 O ATOM 491 CB ASN A 35 -4.354 -9.579 4.713 1.00 0.00 C ATOM 492 CG ASN A 35 -5.462 -10.176 5.573 1.00 0.00 C ATOM 493 OD1 ASN A 35 -5.306 -11.263 6.123 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.573 -9.481 5.739 1.00 0.00 N ATOM 0 H ASN A 35 -4.131 -7.125 5.832 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.810 -9.749 6.233 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.769 -8.800 4.073 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.948 -10.348 4.056 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.319 -9.845 6.332 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.685 -8.580 5.274 1.00 0.00 H new ATOM 501 N LYS A 36 -1.682 -7.241 4.802 1.00 0.00 N ATOM 502 CA LYS A 36 -0.612 -6.601 4.037 1.00 0.00 C ATOM 503 C LYS A 36 -0.838 -6.890 2.556 1.00 0.00 C ATOM 504 O LYS A 36 0.046 -7.418 1.876 1.00 0.00 O ATOM 505 CB LYS A 36 0.774 -7.018 4.566 1.00 0.00 C ATOM 506 CG LYS A 36 1.097 -6.477 5.967 1.00 0.00 C ATOM 507 CD LYS A 36 1.463 -4.996 5.981 1.00 0.00 C ATOM 508 CE LYS A 36 1.643 -4.506 7.417 1.00 0.00 C ATOM 509 NZ LYS A 36 0.366 -4.107 8.034 1.00 0.00 N ATOM 0 H LYS A 36 -2.134 -6.596 5.450 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.636 -5.519 4.163 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.832 -8.106 4.586 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.537 -6.671 3.869 1.00 0.00 H new ATOM 0 HG2 LYS A 36 0.236 -6.636 6.616 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.923 -7.051 6.387 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.382 -4.837 5.418 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.682 -4.417 5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.102 -5.295 8.013 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.329 -3.659 7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.470 -4.092 9.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.100 -3.159 7.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.375 -4.788 7.770 1.00 0.00 H new ATOM 523 N ARG A 37 -2.044 -6.600 2.062 1.00 0.00 N ATOM 524 CA ARG A 37 -2.420 -6.814 0.669 1.00 0.00 C ATOM 525 C ARG A 37 -2.854 -5.489 0.065 1.00 0.00 C ATOM 526 O ARG A 37 -3.319 -4.606 0.786 1.00 0.00 O ATOM 527 CB ARG A 37 -3.555 -7.842 0.564 1.00 0.00 C ATOM 528 CG ARG A 37 -3.126 -9.280 0.870 1.00 0.00 C ATOM 529 CD ARG A 37 -4.207 -10.293 0.476 1.00 0.00 C ATOM 530 NE ARG A 37 -5.449 -10.119 1.254 1.00 0.00 N ATOM 531 CZ ARG A 37 -6.307 -11.091 1.588 1.00 0.00 C ATOM 532 NH1 ARG A 37 -6.252 -12.295 1.027 1.00 0.00 N ATOM 533 NH2 ARG A 37 -7.256 -10.832 2.474 1.00 0.00 N ATOM 0 H ARG A 37 -2.794 -6.205 2.629 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.562 -7.204 0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.353 -7.558 1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.972 -7.805 -0.442 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.204 -9.506 0.335 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.909 -9.376 1.934 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.429 -10.189 -0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.826 -11.303 0.625 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.674 -9.174 1.565 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.543 -12.497 0.322 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.919 -13.016 1.301 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.325 -9.904 2.891 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.918 -11.561 2.740 1.00 0.00 H new ATOM 547 N ALA A 38 -2.738 -5.362 -1.253 1.00 0.00 N ATOM 548 CA ALA A 38 -3.112 -4.175 -2.006 1.00 0.00 C ATOM 549 C ALA A 38 -4.179 -4.571 -3.034 1.00 0.00 C ATOM 550 O ALA A 38 -4.099 -5.664 -3.613 1.00 0.00 O ATOM 551 CB ALA A 38 -1.854 -3.588 -2.662 1.00 0.00 C ATOM 0 H ALA A 38 -2.369 -6.108 -1.843 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.536 -3.405 -1.361 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.122 -2.697 -3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.131 -3.323 -1.890 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.415 -4.327 -3.332 1.00 0.00 H new ATOM 557 N GLN A 39 -5.191 -3.731 -3.265 1.00 0.00 N ATOM 558 CA GLN A 39 -6.251 -3.993 -4.236 1.00 0.00 C ATOM 559 C GLN A 39 -6.792 -2.676 -4.811 1.00 0.00 C ATOM 560 O GLN A 39 -6.882 -1.662 -4.120 1.00 0.00 O ATOM 561 CB GLN A 39 -7.353 -4.901 -3.646 1.00 0.00 C ATOM 562 CG GLN A 39 -8.033 -4.389 -2.365 1.00 0.00 C ATOM 563 CD GLN A 39 -9.222 -5.272 -1.956 1.00 0.00 C ATOM 564 OE1 GLN A 39 -9.075 -6.386 -1.460 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.441 -4.807 -2.147 1.00 0.00 N ATOM 0 H GLN A 39 -5.297 -2.841 -2.777 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.828 -4.551 -5.071 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -8.120 -5.049 -4.406 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.918 -5.878 -3.437 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.305 -4.361 -1.554 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.377 -3.366 -2.520 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.576 -3.883 -2.558 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -11.249 -5.371 -1.884 1.00 0.00 H new ATOM 574 N TYR A 40 -7.208 -2.711 -6.081 1.00 0.00 N ATOM 575 CA TYR A 40 -7.755 -1.571 -6.828 1.00 0.00 C ATOM 576 C TYR A 40 -9.254 -1.362 -6.587 1.00 0.00 C ATOM 577 O TYR A 40 -9.838 -0.366 -7.015 1.00 0.00 O ATOM 578 CB TYR A 40 -7.558 -1.840 -8.324 1.00 0.00 C ATOM 579 CG TYR A 40 -6.124 -2.084 -8.739 1.00 0.00 C ATOM 580 CD1 TYR A 40 -5.254 -0.990 -8.885 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.659 -3.391 -8.987 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.950 -1.190 -9.365 1.00 0.00 C ATOM 583 CE2 TYR A 40 -4.345 -3.593 -9.448 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.498 -2.487 -9.677 1.00 0.00 C ATOM 585 OH TYR A 40 -2.249 -2.676 -10.179 1.00 0.00 O ATOM 0 H TYR A 40 -7.172 -3.565 -6.638 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.232 -0.677 -6.488 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -8.156 -2.707 -8.605 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.945 -0.990 -8.886 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.588 0.004 -8.628 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.310 -4.237 -8.823 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.290 -0.345 -9.496 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.984 -4.595 -9.627 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.619 -2.082 -9.720 1.00 0.00 H new ATOM 595 N ARG A 41 -9.890 -2.364 -5.986 1.00 0.00 N ATOM 596 CA ARG A 41 -11.302 -2.413 -5.651 1.00 0.00 C ATOM 597 C ARG A 41 -11.432 -1.994 -4.203 1.00 0.00 C ATOM 598 O ARG A 41 -10.554 -2.301 -3.395 1.00 0.00 O ATOM 599 CB ARG A 41 -11.903 -3.813 -5.880 1.00 0.00 C ATOM 600 CG ARG A 41 -10.964 -5.002 -5.687 1.00 0.00 C ATOM 601 CD ARG A 41 -10.199 -5.325 -6.983 1.00 0.00 C ATOM 602 NE ARG A 41 -9.310 -6.470 -6.803 1.00 0.00 N ATOM 603 CZ ARG A 41 -8.490 -6.997 -7.713 1.00 0.00 C ATOM 604 NH1 ARG A 41 -8.327 -6.449 -8.914 1.00 0.00 N ATOM 605 NH2 ARG A 41 -7.825 -8.090 -7.379 1.00 0.00 N ATOM 0 H ARG A 41 -9.399 -3.213 -5.705 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.861 -1.740 -6.301 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.750 -3.935 -5.204 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.297 -3.852 -6.895 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.255 -4.783 -4.889 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.538 -5.874 -5.373 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.908 -5.535 -7.784 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.618 -4.456 -7.291 1.00 0.00 H new ATOM 0 HE ARG A 41 -9.317 -6.913 -5.884 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.837 -5.601 -9.161 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.692 -6.877 -9.588 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.949 -8.500 -6.453 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.188 -8.524 -8.047 1.00 0.00 H new ATOM 619 N HIS A 42 -12.500 -1.284 -3.886 1.00 0.00 N ATOM 620 CA HIS A 42 -12.752 -0.804 -2.537 1.00 0.00 C ATOM 621 C HIS A 42 -13.049 -2.003 -1.626 1.00 0.00 C ATOM 622 O HIS A 42 -13.691 -2.961 -2.074 1.00 0.00 O ATOM 623 CB HIS A 42 -13.896 0.211 -2.588 1.00 0.00 C ATOM 624 CG HIS A 42 -14.154 1.004 -1.334 1.00 0.00 C ATOM 625 ND1 HIS A 42 -14.837 0.541 -0.214 1.00 0.00 N ATOM 626 CD2 HIS A 42 -13.788 2.306 -1.131 1.00 0.00 C ATOM 627 CE1 HIS A 42 -14.856 1.572 0.646 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.246 2.646 0.123 1.00 0.00 N ATOM 0 H HIS A 42 -13.220 -1.023 -4.559 1.00 0.00 H new ATOM 0 HA HIS A 42 -11.882 -0.296 -2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -13.693 0.912 -3.398 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -14.811 -0.321 -2.848 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -15.239 -0.386 -0.075 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.248 2.941 -1.817 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.303 1.541 1.629 1.00 0.00 H new ATOM 636 N PRO A 43 -12.579 -1.990 -0.371 1.00 0.00 N ATOM 637 CA PRO A 43 -12.803 -3.066 0.593 1.00 0.00 C ATOM 638 C PRO A 43 -14.263 -3.141 1.065 1.00 0.00 C ATOM 639 O PRO A 43 -15.153 -2.508 0.494 1.00 0.00 O ATOM 640 CB PRO A 43 -11.857 -2.706 1.743 1.00 0.00 C ATOM 641 CG PRO A 43 -11.799 -1.189 1.721 1.00 0.00 C ATOM 642 CD PRO A 43 -11.799 -0.913 0.230 1.00 0.00 C ATOM 0 HA PRO A 43 -12.611 -4.051 0.167 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.232 -3.076 2.697 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.869 -3.144 1.598 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.655 -0.738 2.223 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -10.904 -0.805 2.210 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.241 0.059 0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -10.783 -0.897 -0.165 1.00 0.00 H new ATOM 871 N LEU B 14 12.810 5.248 -4.417 1.00 0.00 N ATOM 872 CA LEU B 14 12.304 3.895 -4.644 1.00 0.00 C ATOM 873 C LEU B 14 12.472 3.485 -6.109 1.00 0.00 C ATOM 874 O LEU B 14 12.556 4.363 -6.976 1.00 0.00 O ATOM 875 CB LEU B 14 10.815 3.828 -4.249 1.00 0.00 C ATOM 876 CG LEU B 14 10.569 3.756 -2.734 1.00 0.00 C ATOM 877 CD1 LEU B 14 9.066 3.758 -2.474 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.104 2.469 -2.099 1.00 0.00 C ATOM 0 HA LEU B 14 12.879 3.203 -4.029 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.305 4.705 -4.648 1.00 0.00 H new ATOM 0 HB3 LEU B 14 10.364 2.955 -4.721 1.00 0.00 H new ATOM 0 HG LEU B 14 11.084 4.613 -2.300 1.00 0.00 H new ATOM 0 HD11 LEU B 14 8.882 3.707 -1.401 1.00 0.00 H new ATOM 0 HD12 LEU B 14 8.629 4.673 -2.874 1.00 0.00 H new ATOM 0 HD13 LEU B 14 8.611 2.895 -2.961 1.00 0.00 H new ATOM 0 HD21 LEU B 14 10.899 2.479 -1.028 1.00 0.00 H new ATOM 0 HD22 LEU B 14 10.614 1.608 -2.554 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.180 2.403 -2.262 1.00 0.00 H new ATOM 890 N PRO B 15 12.495 2.170 -6.395 1.00 0.00 N ATOM 891 CA PRO B 15 12.638 1.666 -7.751 1.00 0.00 C ATOM 892 C PRO B 15 11.362 1.828 -8.581 1.00 0.00 C ATOM 893 O PRO B 15 10.274 1.997 -8.021 1.00 0.00 O ATOM 894 CB PRO B 15 12.928 0.169 -7.606 1.00 0.00 C ATOM 895 CG PRO B 15 12.340 -0.205 -6.257 1.00 0.00 C ATOM 896 CD PRO B 15 12.419 1.071 -5.439 1.00 0.00 C ATOM 0 HA PRO B 15 13.423 2.221 -8.264 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.468 -0.404 -8.411 1.00 0.00 H new ATOM 0 HB3 PRO B 15 13.999 -0.033 -7.642 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.311 -0.550 -6.355 1.00 0.00 H new ATOM 0 HG3 PRO B 15 12.904 -1.012 -5.789 1.00 0.00 H new ATOM 0 HD2 PRO B 15 11.545 1.175 -4.797 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.293 1.061 -4.788 1.00 0.00 H new ATOM 904 N PRO B 16 11.475 1.707 -9.916 1.00 0.00 N ATOM 905 CA PRO B 16 10.332 1.793 -10.804 1.00 0.00 C ATOM 906 C PRO B 16 9.455 0.588 -10.451 1.00 0.00 C ATOM 907 O PRO B 16 9.950 -0.537 -10.294 1.00 0.00 O ATOM 908 CB PRO B 16 10.893 1.762 -12.230 1.00 0.00 C ATOM 909 CG PRO B 16 12.265 1.108 -12.083 1.00 0.00 C ATOM 910 CD PRO B 16 12.700 1.503 -10.672 1.00 0.00 C ATOM 0 HA PRO B 16 9.726 2.695 -10.713 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.249 1.190 -12.898 1.00 0.00 H new ATOM 0 HB3 PRO B 16 10.974 2.766 -12.647 1.00 0.00 H new ATOM 0 HG2 PRO B 16 12.208 0.025 -12.197 1.00 0.00 H new ATOM 0 HG3 PRO B 16 12.965 1.471 -12.835 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.312 0.723 -10.220 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.303 2.411 -10.690 1.00 0.00 H new ATOM 918 N GLY B 17 8.167 0.832 -10.244 1.00 0.00 N ATOM 919 CA GLY B 17 7.213 -0.198 -9.884 1.00 0.00 C ATOM 920 C GLY B 17 6.892 -0.229 -8.388 1.00 0.00 C ATOM 921 O GLY B 17 6.051 -1.042 -8.003 1.00 0.00 O ATOM 0 H GLY B 17 7.756 1.762 -10.323 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.291 -0.041 -10.443 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.606 -1.169 -10.184 1.00 0.00 H new ATOM 925 N TRP B 18 7.504 0.620 -7.548 1.00 0.00 N ATOM 926 CA TRP B 18 7.231 0.683 -6.111 1.00 0.00 C ATOM 927 C TRP B 18 6.661 2.040 -5.710 1.00 0.00 C ATOM 928 O TRP B 18 6.720 3.004 -6.471 1.00 0.00 O ATOM 929 CB TRP B 18 8.516 0.422 -5.323 1.00 0.00 C ATOM 930 CG TRP B 18 8.747 -1.019 -5.062 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.263 -1.886 -5.950 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.439 -1.785 -3.864 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.270 -3.142 -5.393 1.00 0.00 N ATOM 934 CE2 TRP B 18 8.846 -3.131 -4.084 1.00 0.00 C ATOM 935 CE3 TRP B 18 7.883 -1.474 -2.607 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.795 -4.101 -3.074 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.779 -2.447 -1.598 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.296 -3.738 -1.812 1.00 0.00 C ATOM 0 H TRP B 18 8.210 1.289 -7.855 1.00 0.00 H new ATOM 0 HA TRP B 18 6.491 -0.083 -5.880 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.364 0.827 -5.875 1.00 0.00 H new ATOM 0 HB3 TRP B 18 8.469 0.956 -4.374 1.00 0.00 H new ATOM 0 HD1 TRP B 18 9.615 -1.636 -6.940 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.556 -3.984 -5.892 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.531 -0.471 -2.416 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.133 -5.109 -3.262 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.303 -2.204 -0.660 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.309 -4.453 -1.003 1.00 0.00 H new ATOM 949 N GLU B 19 6.109 2.115 -4.496 1.00 0.00 N ATOM 950 CA GLU B 19 5.547 3.331 -3.929 1.00 0.00 C ATOM 951 C GLU B 19 5.653 3.269 -2.399 1.00 0.00 C ATOM 952 O GLU B 19 5.659 2.176 -1.816 1.00 0.00 O ATOM 953 CB GLU B 19 4.073 3.442 -4.353 1.00 0.00 C ATOM 954 CG GLU B 19 3.435 4.813 -4.084 1.00 0.00 C ATOM 955 CD GLU B 19 3.923 5.879 -5.074 1.00 0.00 C ATOM 956 OE1 GLU B 19 5.121 6.249 -5.032 1.00 0.00 O ATOM 957 OE2 GLU B 19 3.102 6.361 -5.889 1.00 0.00 O ATOM 0 H GLU B 19 6.042 1.312 -3.871 1.00 0.00 H new ATOM 0 HA GLU B 19 6.093 4.203 -4.288 1.00 0.00 H new ATOM 0 HB2 GLU B 19 3.997 3.222 -5.418 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.499 2.679 -3.828 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.350 4.727 -4.149 1.00 0.00 H new ATOM 0 HG3 GLU B 19 3.669 5.128 -3.067 1.00 0.00 H new ATOM 964 N ARG B 20 5.765 4.430 -1.750 1.00 0.00 N ATOM 965 CA ARG B 20 5.836 4.574 -0.300 1.00 0.00 C ATOM 966 C ARG B 20 4.474 5.084 0.145 1.00 0.00 C ATOM 967 O ARG B 20 3.828 5.845 -0.575 1.00 0.00 O ATOM 968 CB ARG B 20 6.916 5.595 0.082 1.00 0.00 C ATOM 969 CG ARG B 20 7.049 5.821 1.600 1.00 0.00 C ATOM 970 CD ARG B 20 8.259 6.694 1.925 1.00 0.00 C ATOM 971 NE ARG B 20 8.168 8.019 1.295 1.00 0.00 N ATOM 972 CZ ARG B 20 9.208 8.795 0.976 1.00 0.00 C ATOM 973 NH1 ARG B 20 10.448 8.474 1.340 1.00 0.00 N ATOM 974 NH2 ARG B 20 8.984 9.887 0.260 1.00 0.00 N ATOM 0 H ARG B 20 5.810 5.324 -2.239 1.00 0.00 H new ATOM 0 HA ARG B 20 6.089 3.626 0.175 1.00 0.00 H new ATOM 0 HB2 ARG B 20 7.876 5.259 -0.311 1.00 0.00 H new ATOM 0 HB3 ARG B 20 6.690 6.547 -0.399 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.144 6.294 1.981 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.144 4.860 2.106 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.341 6.811 3.006 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.167 6.194 1.588 1.00 0.00 H new ATOM 0 HE ARG B 20 7.236 8.375 1.084 1.00 0.00 H new ATOM 0 HH11 ARG B 20 10.618 7.621 1.873 1.00 0.00 H new ATOM 0 HH12 ARG B 20 11.227 9.081 1.086 1.00 0.00 H new ATOM 0 HH21 ARG B 20 8.035 10.118 -0.034 1.00 0.00 H new ATOM 0 HH22 ARG B 20 9.760 10.497 0.003 1.00 0.00 H new ATOM 988 N VAL B 21 4.064 4.726 1.350 1.00 0.00 N ATOM 989 CA VAL B 21 2.801 5.139 1.921 1.00 0.00 C ATOM 990 C VAL B 21 3.083 5.736 3.295 1.00 0.00 C ATOM 991 O VAL B 21 3.577 5.032 4.181 1.00 0.00 O ATOM 992 CB VAL B 21 1.844 3.943 2.021 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.510 4.416 2.619 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.646 3.275 0.652 1.00 0.00 C ATOM 0 H VAL B 21 4.613 4.128 1.968 1.00 0.00 H new ATOM 0 HA VAL B 21 2.320 5.884 1.288 1.00 0.00 H new ATOM 0 HB VAL B 21 2.277 3.188 2.678 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.175 3.572 2.693 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.683 4.831 3.612 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.074 5.181 1.977 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.963 2.431 0.754 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.227 3.998 -0.048 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.607 2.921 0.277 1.00 0.00 H new ATOM 1004 N GLU B 22 2.839 7.028 3.471 1.00 0.00 N ATOM 1005 CA GLU B 22 3.023 7.711 4.740 1.00 0.00 C ATOM 1006 C GLU B 22 1.626 7.960 5.307 1.00 0.00 C ATOM 1007 O GLU B 22 0.659 8.158 4.566 1.00 0.00 O ATOM 1008 CB GLU B 22 3.869 8.977 4.591 1.00 0.00 C ATOM 1009 CG GLU B 22 3.206 10.094 3.771 1.00 0.00 C ATOM 1010 CD GLU B 22 4.052 11.365 3.740 1.00 0.00 C ATOM 1011 OE1 GLU B 22 4.790 11.636 4.724 1.00 0.00 O ATOM 1012 OE2 GLU B 22 3.955 12.113 2.737 1.00 0.00 O ATOM 0 H GLU B 22 2.503 7.637 2.725 1.00 0.00 H new ATOM 0 HA GLU B 22 3.594 7.102 5.442 1.00 0.00 H new ATOM 0 HB2 GLU B 22 4.102 9.362 5.584 1.00 0.00 H new ATOM 0 HB3 GLU B 22 4.816 8.712 4.121 1.00 0.00 H new ATOM 0 HG2 GLU B 22 3.040 9.745 2.752 1.00 0.00 H new ATOM 0 HG3 GLU B 22 2.227 10.321 4.194 1.00 0.00 H new ATOM 1019 N SER B 23 1.503 7.905 6.627 1.00 0.00 N ATOM 1020 CA SER B 23 0.259 8.098 7.348 1.00 0.00 C ATOM 1021 C SER B 23 0.567 8.550 8.783 1.00 0.00 C ATOM 1022 O SER B 23 1.712 8.863 9.133 1.00 0.00 O ATOM 1023 CB SER B 23 -0.511 6.758 7.356 1.00 0.00 C ATOM 1024 OG SER B 23 -0.502 6.091 6.100 1.00 0.00 O ATOM 0 H SER B 23 2.295 7.718 7.242 1.00 0.00 H new ATOM 0 HA SER B 23 -0.349 8.864 6.867 1.00 0.00 H new ATOM 0 HB2 SER B 23 -0.075 6.102 8.110 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.543 6.943 7.653 1.00 0.00 H new ATOM 0 HG SER B 23 -1.003 5.252 6.172 1.00 0.00 H new ATOM 1030 N SER B 24 -0.453 8.532 9.634 1.00 0.00 N ATOM 1031 CA SER B 24 -0.407 8.876 11.045 1.00 0.00 C ATOM 1032 C SER B 24 -0.859 7.655 11.842 1.00 0.00 C ATOM 1033 O SER B 24 -0.191 7.272 12.799 1.00 0.00 O ATOM 1034 CB SER B 24 -1.322 10.068 11.330 1.00 0.00 C ATOM 1035 OG SER B 24 -1.072 11.125 10.418 1.00 0.00 O ATOM 0 H SER B 24 -1.390 8.260 9.336 1.00 0.00 H new ATOM 0 HA SER B 24 0.606 9.157 11.332 1.00 0.00 H new ATOM 0 HB2 SER B 24 -2.364 9.758 11.257 1.00 0.00 H new ATOM 0 HB3 SER B 24 -1.164 10.417 12.350 1.00 0.00 H new ATOM 0 HG SER B 24 -1.669 11.877 10.617 1.00 0.00 H new ATOM 1041 N GLU B 25 -1.932 6.997 11.395 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.507 5.825 12.044 1.00 0.00 C ATOM 1043 C GLU B 25 -1.561 4.617 12.062 1.00 0.00 C ATOM 1044 O GLU B 25 -1.681 3.769 12.951 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.793 5.455 11.278 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.679 4.386 11.946 1.00 0.00 C ATOM 1047 CD GLU B 25 -5.307 4.837 13.267 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -5.460 6.060 13.476 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -5.746 3.975 14.068 1.00 0.00 O ATOM 0 H GLU B 25 -2.434 7.274 10.551 1.00 0.00 H new ATOM 0 HA GLU B 25 -2.705 6.075 13.086 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -4.386 6.359 11.141 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.515 5.102 10.285 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.473 4.103 11.255 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.080 3.493 12.126 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.620 4.554 11.111 1.00 0.00 N ATOM 1057 CA PHE B 26 0.332 3.452 10.968 1.00 0.00 C ATOM 1058 C PHE B 26 1.797 3.891 11.011 1.00 0.00 C ATOM 1059 O PHE B 26 2.633 3.147 11.531 1.00 0.00 O ATOM 1060 CB PHE B 26 0.029 2.711 9.654 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.451 2.467 9.400 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.194 1.667 10.290 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.106 3.095 8.321 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.581 1.516 10.120 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.485 2.903 8.127 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.227 2.122 9.029 1.00 0.00 C ATOM 0 H PHE B 26 -0.499 5.283 10.408 1.00 0.00 H new ATOM 0 HA PHE B 26 0.202 2.793 11.827 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.438 3.286 8.823 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.547 1.752 9.663 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.695 1.167 11.107 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -1.548 3.724 7.643 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -4.151 0.934 10.829 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -3.977 3.358 7.280 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.289 1.988 8.885 1.00 0.00 H new ATOM 1076 N GLY B 27 2.121 5.085 10.510 1.00 0.00 N ATOM 1077 CA GLY B 27 3.461 5.647 10.478 1.00 0.00 C ATOM 1078 C GLY B 27 3.896 5.797 9.031 1.00 0.00 C ATOM 1079 O GLY B 27 3.414 6.695 8.343 1.00 0.00 O ATOM 0 H GLY B 27 1.424 5.707 10.100 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.476 6.615 10.979 1.00 0.00 H new ATOM 0 HA3 GLY B 27 4.154 5.000 11.015 1.00 0.00 H new ATOM 1083 N THR B 28 4.772 4.918 8.557 1.00 0.00 N ATOM 1084 CA THR B 28 5.279 4.948 7.188 1.00 0.00 C ATOM 1085 C THR B 28 5.617 3.520 6.750 1.00 0.00 C ATOM 1086 O THR B 28 6.203 2.762 7.528 1.00 0.00 O ATOM 1087 CB THR B 28 6.536 5.845 7.126 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.322 7.111 7.733 1.00 0.00 O ATOM 1089 CG2 THR B 28 6.990 6.094 5.683 1.00 0.00 C ATOM 0 H THR B 28 5.155 4.156 9.117 1.00 0.00 H new ATOM 0 HA THR B 28 4.524 5.357 6.516 1.00 0.00 H new ATOM 0 HB THR B 28 7.306 5.299 7.672 1.00 0.00 H new ATOM 0 HG1 THR B 28 7.141 7.645 7.673 1.00 0.00 H new ATOM 0 HG21 THR B 28 7.876 6.729 5.685 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.226 5.143 5.207 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.191 6.588 5.130 1.00 0.00 H new ATOM 1097 N TYR B 29 5.254 3.124 5.528 1.00 0.00 N ATOM 1098 CA TYR B 29 5.537 1.800 4.974 1.00 0.00 C ATOM 1099 C TYR B 29 5.660 1.891 3.449 1.00 0.00 C ATOM 1100 O TYR B 29 5.597 2.982 2.888 1.00 0.00 O ATOM 1101 CB TYR B 29 4.479 0.792 5.438 1.00 0.00 C ATOM 1102 CG TYR B 29 3.074 1.035 4.950 1.00 0.00 C ATOM 1103 CD1 TYR B 29 2.235 1.892 5.676 1.00 0.00 C ATOM 1104 CD2 TYR B 29 2.582 0.363 3.817 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.909 2.093 5.272 1.00 0.00 C ATOM 1106 CE2 TYR B 29 1.243 0.533 3.432 1.00 0.00 C ATOM 1107 CZ TYR B 29 0.392 1.387 4.167 1.00 0.00 C ATOM 1108 OH TYR B 29 -0.925 1.506 3.854 1.00 0.00 O ATOM 0 H TYR B 29 4.744 3.728 4.883 1.00 0.00 H new ATOM 0 HA TYR B 29 6.494 1.434 5.348 1.00 0.00 H new ATOM 0 HB2 TYR B 29 4.787 -0.202 5.115 1.00 0.00 H new ATOM 0 HB3 TYR B 29 4.467 0.784 6.528 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.613 2.400 6.551 1.00 0.00 H new ATOM 0 HD2 TYR B 29 3.232 -0.282 3.245 1.00 0.00 H new ATOM 0 HE1 TYR B 29 0.282 2.790 5.808 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.862 0.008 2.569 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.125 0.958 3.066 1.00 0.00 H new ATOM 1118 N TYR B 30 5.823 0.762 2.760 1.00 0.00 N ATOM 1119 CA TYR B 30 5.972 0.678 1.316 1.00 0.00 C ATOM 1120 C TYR B 30 5.046 -0.403 0.773 1.00 0.00 C ATOM 1121 O TYR B 30 4.696 -1.344 1.496 1.00 0.00 O ATOM 1122 CB TYR B 30 7.428 0.316 1.005 1.00 0.00 C ATOM 1123 CG TYR B 30 8.459 1.106 1.787 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.816 2.397 1.366 1.00 0.00 C ATOM 1125 CD2 TYR B 30 9.007 0.580 2.973 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.722 3.163 2.117 1.00 0.00 C ATOM 1127 CE2 TYR B 30 9.890 1.353 3.742 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.246 2.654 3.325 1.00 0.00 C ATOM 1129 OH TYR B 30 11.071 3.421 4.089 1.00 0.00 O ATOM 0 H TYR B 30 5.855 -0.151 3.214 1.00 0.00 H new ATOM 0 HA TYR B 30 5.715 1.630 0.851 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.575 -0.745 1.206 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.606 0.467 -0.060 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.391 2.803 0.460 1.00 0.00 H new ATOM 0 HD2 TYR B 30 8.747 -0.419 3.291 1.00 0.00 H new ATOM 0 HE1 TYR B 30 10.018 4.142 1.770 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.299 0.951 4.657 1.00 0.00 H new ATOM 0 HH TYR B 30 11.340 2.918 4.886 1.00 0.00 H new ATOM 1139 N VAL B 31 4.675 -0.296 -0.503 1.00 0.00 N ATOM 1140 CA VAL B 31 3.800 -1.256 -1.170 1.00 0.00 C ATOM 1141 C VAL B 31 4.428 -1.648 -2.505 1.00 0.00 C ATOM 1142 O VAL B 31 4.886 -0.789 -3.266 1.00 0.00 O ATOM 1143 CB VAL B 31 2.376 -0.692 -1.335 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.429 -1.710 -1.996 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.749 -0.323 0.012 1.00 0.00 C ATOM 0 H VAL B 31 4.977 0.468 -1.107 1.00 0.00 H new ATOM 0 HA VAL B 31 3.699 -2.152 -0.557 1.00 0.00 H new ATOM 0 HB VAL B 31 2.489 0.192 -1.962 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.435 -1.273 -2.094 1.00 0.00 H new ATOM 0 HG12 VAL B 31 1.809 -1.972 -2.983 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.371 -2.607 -1.379 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.745 0.071 -0.149 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.694 -1.210 0.643 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.361 0.434 0.503 1.00 0.00 H new ATOM 1155 N ASP B 32 4.442 -2.952 -2.767 1.00 0.00 N ATOM 1156 CA ASP B 32 4.982 -3.581 -3.960 1.00 0.00 C ATOM 1157 C ASP B 32 3.882 -3.855 -4.961 1.00 0.00 C ATOM 1158 O ASP B 32 3.027 -4.705 -4.717 1.00 0.00 O ATOM 1159 CB ASP B 32 5.596 -4.940 -3.598 1.00 0.00 C ATOM 1160 CG ASP B 32 6.286 -5.597 -4.790 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.451 -4.950 -5.844 1.00 0.00 O ATOM 1162 OD2 ASP B 32 6.620 -6.802 -4.673 1.00 0.00 O ATOM 0 H ASP B 32 4.054 -3.633 -2.114 1.00 0.00 H new ATOM 0 HA ASP B 32 5.727 -2.906 -4.381 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.317 -4.808 -2.791 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.815 -5.601 -3.223 1.00 0.00 H new ATOM 1167 N HIS B 33 3.877 -3.154 -6.091 1.00 0.00 N ATOM 1168 CA HIS B 33 2.861 -3.401 -7.102 1.00 0.00 C ATOM 1169 C HIS B 33 3.077 -4.754 -7.796 1.00 0.00 C ATOM 1170 O HIS B 33 2.120 -5.272 -8.372 1.00 0.00 O ATOM 1171 CB HIS B 33 2.845 -2.267 -8.132 1.00 0.00 C ATOM 1172 CG HIS B 33 1.724 -1.290 -7.927 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.417 -1.465 -8.384 1.00 0.00 N ATOM 1174 CD2 HIS B 33 1.799 -0.132 -7.214 1.00 0.00 C ATOM 1175 CE1 HIS B 33 -0.254 -0.362 -8.005 1.00 0.00 C ATOM 1176 NE2 HIS B 33 0.544 0.436 -7.275 1.00 0.00 N ATOM 0 H HIS B 33 4.551 -2.425 -6.325 1.00 0.00 H new ATOM 0 HA HIS B 33 1.894 -3.435 -6.601 1.00 0.00 H new ATOM 0 HB2 HIS B 33 3.794 -1.733 -8.088 1.00 0.00 H new ATOM 0 HB3 HIS B 33 2.766 -2.695 -9.131 1.00 0.00 H new ATOM 0 HD2 HIS B 33 2.666 0.262 -6.704 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -1.284 -0.149 -8.251 1.00 0.00 H new ATOM 0 HE2 HIS B 33 0.267 1.315 -6.839 1.00 0.00 H new ATOM 1184 N THR B 34 4.275 -5.339 -7.717 1.00 0.00 N ATOM 1185 CA THR B 34 4.651 -6.608 -8.332 1.00 0.00 C ATOM 1186 C THR B 34 3.924 -7.794 -7.707 1.00 0.00 C ATOM 1187 O THR B 34 3.556 -8.733 -8.407 1.00 0.00 O ATOM 1188 CB THR B 34 6.171 -6.829 -8.148 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.906 -5.623 -8.255 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.759 -7.864 -9.098 1.00 0.00 C ATOM 0 H THR B 34 5.044 -4.917 -7.196 1.00 0.00 H new ATOM 0 HA THR B 34 4.376 -6.551 -9.385 1.00 0.00 H new ATOM 0 HB THR B 34 6.267 -7.219 -7.135 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.194 -5.335 -7.364 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.828 -7.965 -8.910 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.270 -8.825 -8.937 1.00 0.00 H new ATOM 0 HG23 THR B 34 6.600 -7.544 -10.128 1.00 0.00 H new ATOM 1198 N ASN B 35 3.714 -7.751 -6.391 1.00 0.00 N ATOM 1199 CA ASN B 35 3.074 -8.828 -5.639 1.00 0.00 C ATOM 1200 C ASN B 35 1.896 -8.339 -4.792 1.00 0.00 C ATOM 1201 O ASN B 35 1.312 -9.128 -4.055 1.00 0.00 O ATOM 1202 CB ASN B 35 4.151 -9.477 -4.749 1.00 0.00 C ATOM 1203 CG ASN B 35 5.280 -10.170 -5.507 1.00 0.00 C ATOM 1204 OD1 ASN B 35 5.184 -11.346 -5.864 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.380 -9.471 -5.746 1.00 0.00 N ATOM 0 H ASN B 35 3.987 -6.957 -5.811 1.00 0.00 H new ATOM 0 HA ASN B 35 2.656 -9.550 -6.340 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.582 -8.709 -4.107 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.671 -10.206 -4.096 1.00 0.00 H new ATOM 0 HD21 ASN B 35 7.164 -9.905 -6.232 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.442 -8.499 -5.444 1.00 0.00 H new ATOM 1212 N LYS B 36 1.534 -7.052 -4.885 1.00 0.00 N ATOM 1213 CA LYS B 36 0.453 -6.400 -4.139 1.00 0.00 C ATOM 1214 C LYS B 36 0.615 -6.626 -2.636 1.00 0.00 C ATOM 1215 O LYS B 36 -0.363 -6.916 -1.946 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.925 -6.832 -4.680 1.00 0.00 C ATOM 1217 CG LYS B 36 -1.212 -6.329 -6.099 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.559 -4.842 -6.153 1.00 0.00 C ATOM 1219 CE LYS B 36 -1.821 -4.439 -7.601 1.00 0.00 C ATOM 1220 NZ LYS B 36 -0.589 -4.222 -8.383 1.00 0.00 N ATOM 0 H LYS B 36 2.012 -6.407 -5.514 1.00 0.00 H new ATOM 0 HA LYS B 36 0.515 -5.323 -4.292 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.985 -7.920 -4.670 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.701 -6.464 -4.009 1.00 0.00 H new ATOM 0 HG2 LYS B 36 -0.340 -6.515 -6.726 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -2.037 -6.903 -6.521 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -2.439 -4.639 -5.542 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -0.741 -4.251 -5.741 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -2.417 -5.214 -8.084 1.00 0.00 H new ATOM 0 HE3 LYS B 36 -2.416 -3.526 -7.614 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -0.812 -4.254 -9.398 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 -0.186 -3.293 -8.146 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 0.101 -4.966 -8.157 1.00 0.00 H new ATOM 1234 N ARG B 37 1.845 -6.508 -2.121 1.00 0.00 N ATOM 1235 CA ARG B 37 2.131 -6.696 -0.698 1.00 0.00 C ATOM 1236 C ARG B 37 2.582 -5.383 -0.090 1.00 0.00 C ATOM 1237 O ARG B 37 3.000 -4.474 -0.808 1.00 0.00 O ATOM 1238 CB ARG B 37 3.197 -7.776 -0.465 1.00 0.00 C ATOM 1239 CG ARG B 37 2.837 -9.138 -1.065 1.00 0.00 C ATOM 1240 CD ARG B 37 3.755 -10.253 -0.551 1.00 0.00 C ATOM 1241 NE ARG B 37 5.132 -10.092 -1.037 1.00 0.00 N ATOM 1242 CZ ARG B 37 6.007 -11.052 -1.337 1.00 0.00 C ATOM 1243 NH1 ARG B 37 5.719 -12.320 -1.076 1.00 0.00 N ATOM 1244 NH2 ARG B 37 7.163 -10.729 -1.906 1.00 0.00 N ATOM 0 H ARG B 37 2.667 -6.280 -2.680 1.00 0.00 H new ATOM 0 HA ARG B 37 1.213 -7.032 -0.215 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.142 -7.439 -0.892 1.00 0.00 H new ATOM 0 HB3 ARG B 37 3.355 -7.892 0.607 1.00 0.00 H new ATOM 0 HG2 ARG B 37 1.802 -9.379 -0.822 1.00 0.00 H new ATOM 0 HG3 ARG B 37 2.905 -9.085 -2.152 1.00 0.00 H new ATOM 0 HD2 ARG B 37 3.752 -10.253 0.539 1.00 0.00 H new ATOM 0 HD3 ARG B 37 3.367 -11.220 -0.871 1.00 0.00 H new ATOM 0 HE ARG B 37 5.457 -9.133 -1.159 1.00 0.00 H new ATOM 0 HH11 ARG B 37 4.827 -12.562 -0.645 1.00 0.00 H new ATOM 0 HH12 ARG B 37 6.390 -13.053 -1.306 1.00 0.00 H new ATOM 0 HH21 ARG B 37 7.376 -9.753 -2.110 1.00 0.00 H new ATOM 0 HH22 ARG B 37 7.838 -11.457 -2.139 1.00 0.00 H new ATOM 1258 N ALA B 38 2.511 -5.289 1.234 1.00 0.00 N ATOM 1259 CA ALA B 38 2.906 -4.119 2.002 1.00 0.00 C ATOM 1260 C ALA B 38 3.987 -4.551 2.999 1.00 0.00 C ATOM 1261 O ALA B 38 3.955 -5.684 3.481 1.00 0.00 O ATOM 1262 CB ALA B 38 1.665 -3.545 2.693 1.00 0.00 C ATOM 0 H ALA B 38 2.166 -6.051 1.818 1.00 0.00 H new ATOM 0 HA ALA B 38 3.321 -3.334 1.370 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.946 -2.666 3.273 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.928 -3.263 1.941 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.238 -4.297 3.357 1.00 0.00 H new ATOM 1268 N GLN B 39 4.944 -3.676 3.317 1.00 0.00 N ATOM 1269 CA GLN B 39 6.031 -3.947 4.264 1.00 0.00 C ATOM 1270 C GLN B 39 6.583 -2.618 4.788 1.00 0.00 C ATOM 1271 O GLN B 39 6.487 -1.605 4.103 1.00 0.00 O ATOM 1272 CB GLN B 39 7.134 -4.793 3.597 1.00 0.00 C ATOM 1273 CG GLN B 39 7.767 -4.139 2.360 1.00 0.00 C ATOM 1274 CD GLN B 39 8.804 -5.061 1.722 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.443 -5.998 1.013 1.00 0.00 O ATOM 1276 NE2 GLN B 39 10.085 -4.825 1.940 1.00 0.00 N ATOM 0 H GLN B 39 4.987 -2.739 2.915 1.00 0.00 H new ATOM 0 HA GLN B 39 5.648 -4.523 5.106 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.916 -4.992 4.329 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.713 -5.757 3.310 1.00 0.00 H new ATOM 0 HG2 GLN B 39 6.991 -3.901 1.633 1.00 0.00 H new ATOM 0 HG3 GLN B 39 8.238 -3.198 2.643 1.00 0.00 H new ATOM 0 HE21 GLN B 39 10.366 -4.043 2.531 1.00 0.00 H new ATOM 0 HE22 GLN B 39 10.793 -5.425 1.517 1.00 0.00 H new ATOM 1285 N TYR B 40 7.195 -2.611 5.971 1.00 0.00 N ATOM 1286 CA TYR B 40 7.761 -1.416 6.609 1.00 0.00 C ATOM 1287 C TYR B 40 9.262 -1.250 6.324 1.00 0.00 C ATOM 1288 O TYR B 40 9.888 -0.277 6.751 1.00 0.00 O ATOM 1289 CB TYR B 40 7.481 -1.477 8.116 1.00 0.00 C ATOM 1290 CG TYR B 40 6.012 -1.607 8.482 1.00 0.00 C ATOM 1291 CD1 TYR B 40 5.454 -2.888 8.618 1.00 0.00 C ATOM 1292 CD2 TYR B 40 5.205 -0.475 8.710 1.00 0.00 C ATOM 1293 CE1 TYR B 40 4.122 -3.053 9.014 1.00 0.00 C ATOM 1294 CE2 TYR B 40 3.874 -0.624 9.137 1.00 0.00 C ATOM 1295 CZ TYR B 40 3.347 -1.918 9.327 1.00 0.00 C ATOM 1296 OH TYR B 40 2.104 -2.079 9.839 1.00 0.00 O ATOM 0 H TYR B 40 7.316 -3.456 6.529 1.00 0.00 H new ATOM 0 HA TYR B 40 7.279 -0.537 6.182 1.00 0.00 H new ATOM 0 HB2 TYR B 40 8.023 -2.323 8.539 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.880 -0.577 8.583 1.00 0.00 H new ATOM 0 HD1 TYR B 40 6.061 -3.758 8.414 1.00 0.00 H new ATOM 0 HD2 TYR B 40 5.612 0.514 8.556 1.00 0.00 H new ATOM 0 HE1 TYR B 40 3.692 -4.041 9.079 1.00 0.00 H new ATOM 0 HE2 TYR B 40 3.260 0.246 9.318 1.00 0.00 H new ATOM 0 HH TYR B 40 1.438 -1.822 9.168 1.00 0.00 H new ATOM 1306 N ARG B 41 9.881 -2.210 5.635 1.00 0.00 N ATOM 1307 CA ARG B 41 11.298 -2.175 5.277 1.00 0.00 C ATOM 1308 C ARG B 41 11.382 -1.792 3.820 1.00 0.00 C ATOM 1309 O ARG B 41 10.552 -2.249 3.038 1.00 0.00 O ATOM 1310 CB ARG B 41 11.954 -3.543 5.474 1.00 0.00 C ATOM 1311 CG ARG B 41 11.867 -4.026 6.918 1.00 0.00 C ATOM 1312 CD ARG B 41 12.650 -3.149 7.901 1.00 0.00 C ATOM 1313 NE ARG B 41 12.749 -3.825 9.199 1.00 0.00 N ATOM 1314 CZ ARG B 41 13.404 -3.392 10.275 1.00 0.00 C ATOM 1315 NH1 ARG B 41 13.940 -2.182 10.341 1.00 0.00 N ATOM 1316 NH2 ARG B 41 13.529 -4.199 11.312 1.00 0.00 N ATOM 0 H ARG B 41 9.402 -3.048 5.305 1.00 0.00 H new ATOM 0 HA ARG B 41 11.819 -1.460 5.914 1.00 0.00 H new ATOM 0 HB2 ARG B 41 11.473 -4.271 4.820 1.00 0.00 H new ATOM 0 HB3 ARG B 41 13.001 -3.488 5.174 1.00 0.00 H new ATOM 0 HG2 ARG B 41 10.821 -4.054 7.222 1.00 0.00 H new ATOM 0 HG3 ARG B 41 12.243 -5.048 6.975 1.00 0.00 H new ATOM 0 HD2 ARG B 41 13.647 -2.947 7.509 1.00 0.00 H new ATOM 0 HD3 ARG B 41 12.153 -2.186 8.019 1.00 0.00 H new ATOM 0 HE ARG B 41 12.266 -4.719 9.287 1.00 0.00 H new ATOM 0 HH11 ARG B 41 13.859 -1.544 9.549 1.00 0.00 H new ATOM 0 HH12 ARG B 41 14.434 -1.888 11.184 1.00 0.00 H new ATOM 0 HH21 ARG B 41 13.127 -5.136 11.280 1.00 0.00 H new ATOM 0 HH22 ARG B 41 14.027 -3.886 12.145 1.00 0.00 H new ATOM 1330 N HIS B 42 12.348 -0.967 3.465 1.00 0.00 N ATOM 1331 CA HIS B 42 12.574 -0.500 2.101 1.00 0.00 C ATOM 1332 C HIS B 42 12.827 -1.702 1.178 1.00 0.00 C ATOM 1333 O HIS B 42 13.270 -2.753 1.662 1.00 0.00 O ATOM 1334 CB HIS B 42 13.762 0.466 2.180 1.00 0.00 C ATOM 1335 CG HIS B 42 14.149 1.218 0.939 1.00 0.00 C ATOM 1336 ND1 HIS B 42 15.007 0.752 -0.056 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.729 2.475 0.620 1.00 0.00 C ATOM 1338 CE1 HIS B 42 15.065 1.733 -0.971 1.00 0.00 C ATOM 1339 NE2 HIS B 42 14.313 2.780 -0.589 1.00 0.00 N ATOM 0 H HIS B 42 13.020 -0.589 4.133 1.00 0.00 H new ATOM 0 HA HIS B 42 11.713 0.018 1.678 1.00 0.00 H new ATOM 0 HB2 HIS B 42 13.545 1.197 2.958 1.00 0.00 H new ATOM 0 HB3 HIS B 42 14.632 -0.102 2.510 1.00 0.00 H new ATOM 0 HD2 HIS B 42 13.070 3.105 1.199 1.00 0.00 H new ATOM 0 HE1 HIS B 42 15.636 1.687 -1.886 1.00 0.00 H new ATOM 0 HE2 HIS B 42 14.195 3.651 -1.106 1.00 0.00 H new ATOM 1347 N PRO B 43 12.504 -1.616 -0.126 1.00 0.00 N ATOM 1348 CA PRO B 43 12.742 -2.710 -1.056 1.00 0.00 C ATOM 1349 C PRO B 43 14.259 -2.876 -1.312 1.00 0.00 C ATOM 1350 O PRO B 43 15.102 -2.491 -0.498 1.00 0.00 O ATOM 1351 CB PRO B 43 11.902 -2.356 -2.287 1.00 0.00 C ATOM 1352 CG PRO B 43 11.898 -0.840 -2.315 1.00 0.00 C ATOM 1353 CD PRO B 43 11.944 -0.466 -0.836 1.00 0.00 C ATOM 0 HA PRO B 43 12.441 -3.690 -0.686 1.00 0.00 H new ATOM 0 HB2 PRO B 43 12.336 -2.769 -3.197 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.891 -2.755 -2.207 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.757 -0.445 -2.858 1.00 0.00 H new ATOM 0 HG3 PRO B 43 11.005 -0.448 -2.802 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.558 0.421 -0.681 1.00 0.00 H new ATOM 0 HD3 PRO B 43 10.946 -0.231 -0.465 1.00 0.00 H new