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 40 TYR OH : rot -15:sc= 0.223 USER MOD Set 1.2: B 33 HIS : no HE2:sc= -0.589 K(o=0.22,f=-1.9) USER MOD Set 1.3: B 36 LYS NZ :NH3+ 150:sc= 0.59 (180deg=-0.107) USER MOD Set 2.1: B 30 TYR OH : rot 166:sc= -0.0137 USER MOD Set 2.2: B 42 HIS : no HD1:sc= -1.37 X(o=-1.4,f=-1.5) USER MOD Set 3.1: A 30 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 42 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-1.3) USER MOD Set 4.1: A 33 HIS : no HD1:sc= 0.764 K(o=1.4,f=-6.2) USER MOD Set 4.2: B 29 TYR OH : rot 180:sc= -0.0104 USER MOD Set 4.3: B 40 TYR OH : rot 64:sc= 0.639 USER MOD Single : A 23 SER OG : rot -135:sc= 1.23 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0205 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.721 K(o=0.72,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0573) USER MOD Single : A 39 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : B 23 SER OG : rot 180:sc=-0.000479 USER MOD Single : B 24 SER OG : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot -4:sc= 0.372 USER MOD Single : B 34 THR OG1 : rot 87:sc= 0.94 USER MOD Single : B 35 ASN : amide:sc= 0.912 K(o=0.91,f=0) USER MOD Single : B 39 GLN : amide:sc= 1.05 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 -13.865 4.516 3.913 1.00 0.00 N ATOM 161 CA LEU A 14 -13.228 3.231 4.187 1.00 0.00 C ATOM 162 C LEU A 14 -13.438 2.771 5.631 1.00 0.00 C ATOM 163 O LEU A 14 -13.627 3.613 6.518 1.00 0.00 O ATOM 164 CB LEU A 14 -11.694 3.323 4.011 1.00 0.00 C ATOM 165 CG LEU A 14 -11.152 3.270 2.581 1.00 0.00 C ATOM 166 CD1 LEU A 14 -9.630 3.423 2.623 1.00 0.00 C ATOM 167 CD2 LEU A 14 -11.443 1.919 1.928 1.00 0.00 C ATOM 0 HA LEU A 14 -13.685 2.533 3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.357 4.254 4.466 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.239 2.509 4.575 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.631 4.067 2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.233 3.387 1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.373 4.379 3.079 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.199 2.613 3.211 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.046 1.912 0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.971 1.126 2.508 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.520 1.754 1.897 1.00 0.00 H new ATOM 179 N PRO A 15 -13.381 1.447 5.865 1.00 0.00 N ATOM 180 CA PRO A 15 -13.493 0.899 7.200 1.00 0.00 C ATOM 181 C PRO A 15 -12.184 1.221 7.941 1.00 0.00 C ATOM 182 O PRO A 15 -11.160 1.507 7.309 1.00 0.00 O ATOM 183 CB PRO A 15 -13.665 -0.612 7.037 1.00 0.00 C ATOM 184 CG PRO A 15 -13.058 -0.916 5.674 1.00 0.00 C ATOM 185 CD PRO A 15 -13.183 0.384 4.888 1.00 0.00 C ATOM 0 HA PRO A 15 -14.331 1.310 7.762 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.155 -1.158 7.830 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.716 -0.899 7.077 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.016 -1.223 5.766 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.588 -1.729 5.178 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.287 0.565 4.295 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -14.021 0.337 4.193 1.00 0.00 H new ATOM 193 N PRO A 16 -12.176 1.119 9.276 1.00 0.00 N ATOM 194 CA PRO A 16 -10.991 1.396 10.057 1.00 0.00 C ATOM 195 C PRO A 16 -9.878 0.418 9.686 1.00 0.00 C ATOM 196 O PRO A 16 -10.125 -0.718 9.259 1.00 0.00 O ATOM 197 CB PRO A 16 -11.418 1.334 11.525 1.00 0.00 C ATOM 198 CG PRO A 16 -12.741 0.576 11.509 1.00 0.00 C ATOM 199 CD PRO A 16 -13.305 0.787 10.112 1.00 0.00 C ATOM 0 HA PRO A 16 -10.573 2.383 9.858 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.674 0.820 12.133 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.538 2.332 11.945 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.590 -0.483 11.717 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.422 0.957 12.270 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.806 -0.112 9.753 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -14.044 1.588 10.106 1.00 0.00 H new ATOM 207 N GLY A 17 -8.641 0.873 9.839 1.00 0.00 N ATOM 208 CA GLY A 17 -7.435 0.127 9.543 1.00 0.00 C ATOM 209 C GLY A 17 -7.083 0.096 8.050 1.00 0.00 C ATOM 210 O GLY A 17 -5.927 -0.186 7.733 1.00 0.00 O ATOM 0 H GLY A 17 -8.448 1.812 10.188 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.603 0.564 10.095 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.553 -0.896 9.901 1.00 0.00 H new ATOM 214 N TRP A 18 -8.030 0.341 7.134 1.00 0.00 N ATOM 215 CA TRP A 18 -7.753 0.352 5.700 1.00 0.00 C ATOM 216 C TRP A 18 -7.266 1.739 5.296 1.00 0.00 C ATOM 217 O TRP A 18 -7.581 2.732 5.952 1.00 0.00 O ATOM 218 CB TRP A 18 -9.013 -0.010 4.905 1.00 0.00 C ATOM 219 CG TRP A 18 -9.137 -1.468 4.613 1.00 0.00 C ATOM 220 CD1 TRP A 18 -9.737 -2.373 5.411 1.00 0.00 C ATOM 221 CD2 TRP A 18 -8.694 -2.200 3.431 1.00 0.00 C ATOM 222 NE1 TRP A 18 -9.676 -3.616 4.819 1.00 0.00 N ATOM 223 CE2 TRP A 18 -9.052 -3.570 3.591 1.00 0.00 C ATOM 224 CE3 TRP A 18 -8.072 -1.837 2.217 1.00 0.00 C ATOM 225 CZ2 TRP A 18 -8.825 -4.521 2.585 1.00 0.00 C ATOM 226 CZ3 TRP A 18 -7.846 -2.783 1.197 1.00 0.00 C ATOM 227 CH2 TRP A 18 -8.246 -4.117 1.370 1.00 0.00 C ATOM 0 H TRP A 18 -9.003 0.536 7.369 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.984 -0.388 5.480 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -9.891 0.316 5.463 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -9.010 0.541 3.965 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.194 -2.158 6.365 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -10.048 -4.468 5.239 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.763 -0.813 2.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.093 -5.555 2.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.363 -2.480 0.279 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.109 -4.831 0.571 1.00 0.00 H new ATOM 238 N GLU A 19 -6.553 1.829 4.172 1.00 0.00 N ATOM 239 CA GLU A 19 -6.036 3.099 3.673 1.00 0.00 C ATOM 240 C GLU A 19 -6.106 3.131 2.143 1.00 0.00 C ATOM 241 O GLU A 19 -6.025 2.077 1.497 1.00 0.00 O ATOM 242 CB GLU A 19 -4.609 3.271 4.220 1.00 0.00 C ATOM 243 CG GLU A 19 -3.980 4.635 3.899 1.00 0.00 C ATOM 244 CD GLU A 19 -4.861 5.752 4.448 1.00 0.00 C ATOM 245 OE1 GLU A 19 -4.840 6.013 5.672 1.00 0.00 O ATOM 246 OE2 GLU A 19 -5.679 6.271 3.656 1.00 0.00 O ATOM 0 H GLU A 19 -6.320 1.027 3.587 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.638 3.940 4.016 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.626 3.135 5.301 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.976 2.484 3.810 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.983 4.698 4.335 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.864 4.748 2.821 1.00 0.00 H new ATOM 253 N ARG A 20 -6.223 4.328 1.557 1.00 0.00 N ATOM 254 CA ARG A 20 -6.320 4.584 0.119 1.00 0.00 C ATOM 255 C ARG A 20 -5.121 5.420 -0.317 1.00 0.00 C ATOM 256 O ARG A 20 -4.889 6.491 0.235 1.00 0.00 O ATOM 257 CB ARG A 20 -7.647 5.314 -0.143 1.00 0.00 C ATOM 258 CG ARG A 20 -8.011 5.498 -1.622 1.00 0.00 C ATOM 259 CD ARG A 20 -9.424 6.096 -1.762 1.00 0.00 C ATOM 260 NE ARG A 20 -9.449 7.511 -1.370 1.00 0.00 N ATOM 261 CZ ARG A 20 -10.434 8.223 -0.812 1.00 0.00 C ATOM 262 NH1 ARG A 20 -11.580 7.670 -0.422 1.00 0.00 N ATOM 263 NH2 ARG A 20 -10.265 9.528 -0.648 1.00 0.00 N ATOM 0 H ARG A 20 -6.254 5.188 2.104 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.308 3.658 -0.455 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.450 4.762 0.346 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.602 6.296 0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.284 6.153 -2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.964 4.538 -2.136 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.762 5.997 -2.794 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.122 5.533 -1.142 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.588 8.027 -1.550 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.731 6.669 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.307 8.247 -0.000 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.396 9.971 -0.945 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.004 10.089 -0.224 1.00 0.00 H new ATOM 277 N VAL A 21 -4.335 4.914 -1.262 1.00 0.00 N ATOM 278 CA VAL A 21 -3.152 5.607 -1.779 1.00 0.00 C ATOM 279 C VAL A 21 -3.534 6.392 -3.036 1.00 0.00 C ATOM 280 O VAL A 21 -4.218 5.848 -3.906 1.00 0.00 O ATOM 281 CB VAL A 21 -2.049 4.593 -2.146 1.00 0.00 C ATOM 282 CG1 VAL A 21 -0.762 5.309 -2.583 1.00 0.00 C ATOM 283 CG2 VAL A 21 -1.742 3.646 -0.987 1.00 0.00 C ATOM 0 H VAL A 21 -4.499 4.006 -1.696 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.779 6.281 -1.008 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.428 4.003 -2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.002 4.570 -2.836 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.969 5.929 -3.455 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.401 5.937 -1.769 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.960 2.947 -1.285 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.404 4.222 -0.126 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.642 3.092 -0.722 1.00 0.00 H new ATOM 293 N GLU A 22 -3.028 7.617 -3.194 1.00 0.00 N ATOM 294 CA GLU A 22 -3.276 8.495 -4.336 1.00 0.00 C ATOM 295 C GLU A 22 -1.930 8.990 -4.889 1.00 0.00 C ATOM 296 O GLU A 22 -1.258 9.825 -4.276 1.00 0.00 O ATOM 297 CB GLU A 22 -4.270 9.608 -3.966 1.00 0.00 C ATOM 298 CG GLU A 22 -3.937 10.420 -2.702 1.00 0.00 C ATOM 299 CD GLU A 22 -5.024 11.451 -2.409 1.00 0.00 C ATOM 300 OE1 GLU A 22 -5.063 12.489 -3.106 1.00 0.00 O ATOM 301 OE2 GLU A 22 -5.846 11.230 -1.481 1.00 0.00 O ATOM 0 H GLU A 22 -2.410 8.040 -2.501 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.763 7.951 -5.145 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.342 10.297 -4.807 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.255 9.159 -3.836 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.831 9.747 -1.851 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.979 10.924 -2.831 1.00 0.00 H new ATOM 308 N SER A 23 -1.524 8.430 -6.029 1.00 0.00 N ATOM 309 CA SER A 23 -0.295 8.695 -6.762 1.00 0.00 C ATOM 310 C SER A 23 -0.623 8.761 -8.246 1.00 0.00 C ATOM 311 O SER A 23 -1.194 7.800 -8.753 1.00 0.00 O ATOM 312 CB SER A 23 0.643 7.491 -6.604 1.00 0.00 C ATOM 313 OG SER A 23 1.352 7.479 -5.388 1.00 0.00 O ATOM 0 H SER A 23 -2.094 7.725 -6.497 1.00 0.00 H new ATOM 0 HA SER A 23 0.153 9.618 -6.393 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.059 6.574 -6.682 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.355 7.486 -7.429 1.00 0.00 H new ATOM 0 HG SER A 23 2.291 7.255 -5.559 1.00 0.00 H new ATOM 319 N SER A 24 -0.230 9.809 -8.972 1.00 0.00 N ATOM 320 CA SER A 24 -0.516 9.884 -10.408 1.00 0.00 C ATOM 321 C SER A 24 0.189 8.765 -11.197 1.00 0.00 C ATOM 322 O SER A 24 -0.259 8.388 -12.279 1.00 0.00 O ATOM 323 CB SER A 24 -0.112 11.256 -10.945 1.00 0.00 C ATOM 324 OG SER A 24 -0.967 12.268 -10.442 1.00 0.00 O ATOM 0 H SER A 24 0.281 10.608 -8.597 1.00 0.00 H new ATOM 0 HA SER A 24 -1.588 9.743 -10.543 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.919 11.472 -10.663 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.150 11.250 -12.034 1.00 0.00 H new ATOM 0 HG SER A 24 -0.689 13.138 -10.797 1.00 0.00 H new ATOM 330 N GLU A 25 1.253 8.192 -10.629 1.00 0.00 N ATOM 331 CA GLU A 25 2.054 7.117 -11.203 1.00 0.00 C ATOM 332 C GLU A 25 1.275 5.796 -11.321 1.00 0.00 C ATOM 333 O GLU A 25 1.641 4.941 -12.125 1.00 0.00 O ATOM 334 CB GLU A 25 3.264 6.938 -10.270 1.00 0.00 C ATOM 335 CG GLU A 25 4.398 6.036 -10.784 1.00 0.00 C ATOM 336 CD GLU A 25 5.153 6.667 -11.950 1.00 0.00 C ATOM 337 OE1 GLU A 25 4.613 6.689 -13.082 1.00 0.00 O ATOM 338 OE2 GLU A 25 6.281 7.167 -11.751 1.00 0.00 O ATOM 0 H GLU A 25 1.593 8.482 -9.712 1.00 0.00 H new ATOM 0 HA GLU A 25 2.350 7.379 -12.219 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.680 7.923 -10.058 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.908 6.532 -9.323 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.094 5.832 -9.971 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.984 5.078 -11.098 1.00 0.00 H new ATOM 345 N PHE A 26 0.198 5.623 -10.544 1.00 0.00 N ATOM 346 CA PHE A 26 -0.619 4.402 -10.550 1.00 0.00 C ATOM 347 C PHE A 26 -2.125 4.682 -10.588 1.00 0.00 C ATOM 348 O PHE A 26 -2.894 3.893 -11.137 1.00 0.00 O ATOM 349 CB PHE A 26 -0.255 3.540 -9.328 1.00 0.00 C ATOM 350 CG PHE A 26 1.235 3.270 -9.190 1.00 0.00 C ATOM 351 CD1 PHE A 26 1.858 2.258 -9.947 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.018 4.061 -8.328 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.244 2.050 -9.855 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.402 3.856 -8.244 1.00 0.00 C ATOM 355 CZ PHE A 26 4.019 2.855 -9.006 1.00 0.00 C ATOM 0 H PHE A 26 -0.133 6.331 -9.889 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.393 3.862 -11.470 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.610 4.037 -8.425 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.783 2.589 -9.396 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.265 1.638 -10.603 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.551 4.829 -7.729 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.713 1.271 -10.437 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.997 4.474 -7.588 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.086 2.704 -8.940 1.00 0.00 H new ATOM 365 N GLY A 27 -2.565 5.807 -10.037 1.00 0.00 N ATOM 366 CA GLY A 27 -3.933 6.268 -9.957 1.00 0.00 C ATOM 367 C GLY A 27 -4.336 6.242 -8.497 1.00 0.00 C ATOM 368 O GLY A 27 -3.862 7.055 -7.696 1.00 0.00 O ATOM 0 H GLY A 27 -1.919 6.467 -9.603 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.022 7.276 -10.362 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.589 5.628 -10.547 1.00 0.00 H new ATOM 372 N THR A 28 -5.195 5.297 -8.137 1.00 0.00 N ATOM 373 CA THR A 28 -5.695 5.142 -6.777 1.00 0.00 C ATOM 374 C THR A 28 -5.898 3.663 -6.453 1.00 0.00 C ATOM 375 O THR A 28 -6.599 2.956 -7.186 1.00 0.00 O ATOM 376 CB THR A 28 -7.006 5.932 -6.581 1.00 0.00 C ATOM 377 OG1 THR A 28 -6.980 7.173 -7.272 1.00 0.00 O ATOM 378 CG2 THR A 28 -7.267 6.205 -5.099 1.00 0.00 C ATOM 0 H THR A 28 -5.569 4.608 -8.790 1.00 0.00 H new ATOM 0 HA THR A 28 -4.954 5.548 -6.088 1.00 0.00 H new ATOM 0 HB THR A 28 -7.805 5.313 -6.989 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.826 7.646 -7.127 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.197 6.763 -4.990 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.347 5.259 -4.563 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.444 6.788 -4.686 1.00 0.00 H new ATOM 386 N TYR A 29 -5.285 3.184 -5.370 1.00 0.00 N ATOM 387 CA TYR A 29 -5.409 1.802 -4.923 1.00 0.00 C ATOM 388 C TYR A 29 -5.606 1.792 -3.405 1.00 0.00 C ATOM 389 O TYR A 29 -5.591 2.839 -2.756 1.00 0.00 O ATOM 390 CB TYR A 29 -4.252 0.936 -5.441 1.00 0.00 C ATOM 391 CG TYR A 29 -2.905 1.235 -4.831 1.00 0.00 C ATOM 392 CD1 TYR A 29 -2.100 2.251 -5.376 1.00 0.00 C ATOM 393 CD2 TYR A 29 -2.464 0.508 -3.710 1.00 0.00 C ATOM 394 CE1 TYR A 29 -0.858 2.554 -4.796 1.00 0.00 C ATOM 395 CE2 TYR A 29 -1.220 0.800 -3.134 1.00 0.00 C ATOM 396 CZ TYR A 29 -0.409 1.818 -3.675 1.00 0.00 C ATOM 397 OH TYR A 29 0.799 2.070 -3.105 1.00 0.00 O ATOM 0 H TYR A 29 -4.683 3.753 -4.775 1.00 0.00 H new ATOM 0 HA TYR A 29 -6.292 1.332 -5.356 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.492 -0.111 -5.257 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.180 1.062 -6.521 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.438 2.799 -6.243 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.083 -0.273 -3.294 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.248 3.346 -5.204 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.882 0.243 -2.273 1.00 0.00 H new ATOM 0 HH TYR A 29 0.935 1.466 -2.346 1.00 0.00 H new ATOM 407 N TYR A 30 -5.801 0.610 -2.831 1.00 0.00 N ATOM 408 CA TYR A 30 -6.047 0.405 -1.416 1.00 0.00 C ATOM 409 C TYR A 30 -5.093 -0.639 -0.851 1.00 0.00 C ATOM 410 O TYR A 30 -4.658 -1.538 -1.580 1.00 0.00 O ATOM 411 CB TYR A 30 -7.502 -0.072 -1.270 1.00 0.00 C ATOM 412 CG TYR A 30 -8.542 0.862 -1.864 1.00 0.00 C ATOM 413 CD1 TYR A 30 -8.869 0.815 -3.237 1.00 0.00 C ATOM 414 CD2 TYR A 30 -9.171 1.797 -1.030 1.00 0.00 C ATOM 415 CE1 TYR A 30 -9.787 1.732 -3.782 1.00 0.00 C ATOM 416 CE2 TYR A 30 -10.115 2.692 -1.557 1.00 0.00 C ATOM 417 CZ TYR A 30 -10.402 2.686 -2.938 1.00 0.00 C ATOM 418 OH TYR A 30 -11.260 3.616 -3.430 1.00 0.00 O ATOM 0 H TYR A 30 -5.791 -0.261 -3.362 1.00 0.00 H new ATOM 0 HA TYR A 30 -5.885 1.331 -0.864 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -7.598 -1.049 -1.744 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -7.720 -0.209 -0.211 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -8.412 0.071 -3.873 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -8.928 1.829 0.022 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -10.020 1.707 -4.836 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -10.623 3.387 -0.904 1.00 0.00 H new ATOM 0 HH TYR A 30 -11.582 4.183 -2.699 1.00 0.00 H new ATOM 428 N VAL A 31 -4.811 -0.551 0.450 1.00 0.00 N ATOM 429 CA VAL A 31 -3.929 -1.474 1.165 1.00 0.00 C ATOM 430 C VAL A 31 -4.631 -1.950 2.431 1.00 0.00 C ATOM 431 O VAL A 31 -5.234 -1.166 3.168 1.00 0.00 O ATOM 432 CB VAL A 31 -2.559 -0.838 1.473 1.00 0.00 C ATOM 433 CG1 VAL A 31 -1.606 -1.808 2.192 1.00 0.00 C ATOM 434 CG2 VAL A 31 -1.871 -0.389 0.178 1.00 0.00 C ATOM 0 H VAL A 31 -5.198 0.179 1.048 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.723 -2.334 0.527 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.762 0.011 2.126 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.656 -1.309 2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.050 -2.121 3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.435 -2.683 1.564 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.905 0.058 0.415 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.722 -1.251 -0.473 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.496 0.346 -0.330 1.00 0.00 H new ATOM 444 N ASP A 32 -4.541 -3.258 2.656 1.00 0.00 N ATOM 445 CA ASP A 32 -5.105 -3.982 3.777 1.00 0.00 C ATOM 446 C ASP A 32 -4.013 -4.223 4.793 1.00 0.00 C ATOM 447 O ASP A 32 -3.171 -5.100 4.610 1.00 0.00 O ATOM 448 CB ASP A 32 -5.625 -5.333 3.268 1.00 0.00 C ATOM 449 CG ASP A 32 -6.360 -6.154 4.312 1.00 0.00 C ATOM 450 OD1 ASP A 32 -6.279 -5.880 5.523 1.00 0.00 O ATOM 451 OD2 ASP A 32 -7.039 -7.130 3.914 1.00 0.00 O ATOM 0 H ASP A 32 -4.039 -3.874 2.016 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.917 -3.415 4.232 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.293 -5.157 2.425 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.783 -5.915 2.892 1.00 0.00 H new ATOM 456 N HIS A 33 -4.003 -3.446 5.867 1.00 0.00 N ATOM 457 CA HIS A 33 -3.010 -3.597 6.917 1.00 0.00 C ATOM 458 C HIS A 33 -3.237 -4.894 7.718 1.00 0.00 C ATOM 459 O HIS A 33 -2.295 -5.398 8.331 1.00 0.00 O ATOM 460 CB HIS A 33 -3.051 -2.349 7.801 1.00 0.00 C ATOM 461 CG HIS A 33 -2.152 -1.228 7.342 1.00 0.00 C ATOM 462 ND1 HIS A 33 -0.760 -1.163 7.502 1.00 0.00 N ATOM 463 CD2 HIS A 33 -2.588 -0.089 6.735 1.00 0.00 C ATOM 464 CE1 HIS A 33 -0.405 0.041 7.014 1.00 0.00 C ATOM 465 NE2 HIS A 33 -1.476 0.684 6.518 1.00 0.00 N ATOM 0 H HIS A 33 -4.678 -2.699 6.033 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.015 -3.688 6.482 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.076 -1.982 7.842 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.772 -2.629 8.817 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.607 0.157 6.476 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.601 0.435 7.020 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -1.464 1.594 6.058 1.00 0.00 H new ATOM 473 N THR A 34 -4.436 -5.488 7.695 1.00 0.00 N ATOM 474 CA THR A 34 -4.739 -6.723 8.419 1.00 0.00 C ATOM 475 C THR A 34 -4.132 -7.929 7.702 1.00 0.00 C ATOM 476 O THR A 34 -3.716 -8.878 8.364 1.00 0.00 O ATOM 477 CB THR A 34 -6.266 -6.902 8.535 1.00 0.00 C ATOM 478 OG1 THR A 34 -6.832 -5.771 9.167 1.00 0.00 O ATOM 479 CG2 THR A 34 -6.691 -8.142 9.323 1.00 0.00 C ATOM 0 H THR A 34 -5.228 -5.120 7.168 1.00 0.00 H new ATOM 0 HA THR A 34 -4.305 -6.655 9.417 1.00 0.00 H new ATOM 0 HB THR A 34 -6.626 -7.023 7.513 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.803 -5.887 9.238 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.779 -8.195 9.359 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.300 -9.035 8.835 1.00 0.00 H new ATOM 0 HG23 THR A 34 -6.297 -8.081 10.338 1.00 0.00 H new ATOM 487 N ASN A 35 -4.022 -7.891 6.371 1.00 0.00 N ATOM 488 CA ASN A 35 -3.488 -9.008 5.583 1.00 0.00 C ATOM 489 C ASN A 35 -2.215 -8.650 4.819 1.00 0.00 C ATOM 490 O ASN A 35 -1.616 -9.527 4.196 1.00 0.00 O ATOM 491 CB ASN A 35 -4.576 -9.525 4.623 1.00 0.00 C ATOM 492 CG ASN A 35 -5.753 -10.140 5.368 1.00 0.00 C ATOM 493 OD1 ASN A 35 -5.713 -11.307 5.735 1.00 0.00 O ATOM 494 ND2 ASN A 35 -6.810 -9.383 5.602 1.00 0.00 N ATOM 0 H ASN A 35 -4.300 -7.086 5.809 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.206 -9.795 6.282 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -4.931 -8.703 4.002 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.144 -10.268 3.953 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.614 -9.769 6.097 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.822 -8.413 5.287 1.00 0.00 H new ATOM 501 N LYS A 36 -1.767 -7.396 4.898 1.00 0.00 N ATOM 502 CA LYS A 36 -0.592 -6.824 4.235 1.00 0.00 C ATOM 503 C LYS A 36 -0.656 -7.081 2.733 1.00 0.00 C ATOM 504 O LYS A 36 0.322 -7.534 2.131 1.00 0.00 O ATOM 505 CB LYS A 36 0.718 -7.268 4.919 1.00 0.00 C ATOM 506 CG LYS A 36 0.791 -6.764 6.369 1.00 0.00 C ATOM 507 CD LYS A 36 1.201 -5.299 6.534 1.00 0.00 C ATOM 508 CE LYS A 36 0.719 -4.701 7.867 1.00 0.00 C ATOM 509 NZ LYS A 36 0.933 -5.572 9.047 1.00 0.00 N ATOM 0 H LYS A 36 -2.251 -6.702 5.468 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.599 -5.740 4.349 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.787 -8.356 4.906 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.571 -6.888 4.357 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.184 -6.905 6.835 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.499 -7.386 6.917 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.286 -5.220 6.475 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.793 -4.715 5.709 1.00 0.00 H new ATOM 0 HE2 LYS A 36 1.233 -3.754 8.033 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.344 -4.476 7.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.675 -5.055 9.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.341 -6.423 8.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.934 -5.851 9.096 1.00 0.00 H new ATOM 523 N ARG A 37 -1.825 -6.832 2.138 1.00 0.00 N ATOM 524 CA ARG A 37 -2.091 -7.007 0.712 1.00 0.00 C ATOM 525 C ARG A 37 -2.488 -5.660 0.118 1.00 0.00 C ATOM 526 O ARG A 37 -2.782 -4.723 0.864 1.00 0.00 O ATOM 527 CB ARG A 37 -3.218 -8.030 0.484 1.00 0.00 C ATOM 528 CG ARG A 37 -2.912 -9.442 0.997 1.00 0.00 C ATOM 529 CD ARG A 37 -3.924 -10.474 0.484 1.00 0.00 C ATOM 530 NE ARG A 37 -5.303 -10.186 0.927 1.00 0.00 N ATOM 531 CZ ARG A 37 -6.303 -11.069 1.031 1.00 0.00 C ATOM 532 NH1 ARG A 37 -6.139 -12.324 0.642 1.00 0.00 N ATOM 533 NH2 ARG A 37 -7.469 -10.687 1.533 1.00 0.00 N ATOM 0 H ARG A 37 -2.637 -6.492 2.654 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.191 -7.383 0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.123 -7.669 0.972 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.431 -8.084 -0.584 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.909 -9.732 0.684 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.917 -9.440 2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -3.894 -10.497 -0.605 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.634 -11.466 0.832 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.514 -9.220 1.178 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.243 -12.626 0.258 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.908 -12.989 0.726 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.602 -9.723 1.838 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.234 -11.357 1.614 1.00 0.00 H new ATOM 547 N ALA A 38 -2.518 -5.571 -1.208 1.00 0.00 N ATOM 548 CA ALA A 38 -2.886 -4.382 -1.957 1.00 0.00 C ATOM 549 C ALA A 38 -3.933 -4.771 -3.007 1.00 0.00 C ATOM 550 O ALA A 38 -3.925 -5.896 -3.526 1.00 0.00 O ATOM 551 CB ALA A 38 -1.627 -3.785 -2.601 1.00 0.00 C ATOM 0 H ALA A 38 -2.277 -6.358 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.319 -3.624 -1.304 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.895 -2.892 -3.165 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.911 -3.521 -1.823 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.180 -4.518 -3.273 1.00 0.00 H new ATOM 557 N GLN A 39 -4.841 -3.855 -3.346 1.00 0.00 N ATOM 558 CA GLN A 39 -5.875 -4.083 -4.348 1.00 0.00 C ATOM 559 C GLN A 39 -6.365 -2.760 -4.920 1.00 0.00 C ATOM 560 O GLN A 39 -6.367 -1.736 -4.247 1.00 0.00 O ATOM 561 CB GLN A 39 -7.046 -4.911 -3.790 1.00 0.00 C ATOM 562 CG GLN A 39 -7.753 -4.335 -2.553 1.00 0.00 C ATOM 563 CD GLN A 39 -8.966 -5.198 -2.210 1.00 0.00 C ATOM 564 OE1 GLN A 39 -8.842 -6.330 -1.743 1.00 0.00 O ATOM 565 NE2 GLN A 39 -10.161 -4.718 -2.499 1.00 0.00 N ATOM 0 H GLN A 39 -4.877 -2.926 -2.927 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.429 -4.666 -5.154 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.786 -5.035 -4.581 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.675 -5.905 -3.541 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.064 -4.305 -1.709 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.066 -3.309 -2.745 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.253 -3.779 -2.886 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.992 -5.286 -2.336 1.00 0.00 H new ATOM 574 N TYR A 40 -6.851 -2.793 -6.156 1.00 0.00 N ATOM 575 CA TYR A 40 -7.357 -1.618 -6.857 1.00 0.00 C ATOM 576 C TYR A 40 -8.829 -1.324 -6.565 1.00 0.00 C ATOM 577 O TYR A 40 -9.361 -0.366 -7.124 1.00 0.00 O ATOM 578 CB TYR A 40 -7.174 -1.852 -8.362 1.00 0.00 C ATOM 579 CG TYR A 40 -5.723 -1.961 -8.764 1.00 0.00 C ATOM 580 CD1 TYR A 40 -4.936 -0.797 -8.769 1.00 0.00 C ATOM 581 CD2 TYR A 40 -5.155 -3.204 -9.108 1.00 0.00 C ATOM 582 CE1 TYR A 40 -3.594 -0.855 -9.163 1.00 0.00 C ATOM 583 CE2 TYR A 40 -3.801 -3.273 -9.480 1.00 0.00 C ATOM 584 CZ TYR A 40 -3.029 -2.092 -9.532 1.00 0.00 C ATOM 585 OH TYR A 40 -1.737 -2.151 -9.939 1.00 0.00 O ATOM 0 H TYR A 40 -6.905 -3.649 -6.707 1.00 0.00 H new ATOM 0 HA TYR A 40 -6.795 -0.752 -6.507 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.696 -2.765 -8.649 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.638 -1.033 -8.912 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.368 0.146 -8.468 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.757 -4.100 -9.086 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -2.995 0.043 -9.184 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.353 -4.225 -9.725 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.419 -1.248 -10.149 1.00 0.00 H new ATOM 595 N ARG A 41 -9.504 -2.125 -5.731 1.00 0.00 N ATOM 596 CA ARG A 41 -10.920 -1.953 -5.424 1.00 0.00 C ATOM 597 C ARG A 41 -11.159 -1.676 -3.962 1.00 0.00 C ATOM 598 O ARG A 41 -10.309 -1.989 -3.129 1.00 0.00 O ATOM 599 CB ARG A 41 -11.701 -3.225 -5.810 1.00 0.00 C ATOM 600 CG ARG A 41 -11.626 -3.555 -7.299 1.00 0.00 C ATOM 601 CD ARG A 41 -12.549 -2.632 -8.091 1.00 0.00 C ATOM 602 NE ARG A 41 -12.148 -2.535 -9.496 1.00 0.00 N ATOM 603 CZ ARG A 41 -12.834 -1.839 -10.406 1.00 0.00 C ATOM 604 NH1 ARG A 41 -13.999 -1.271 -10.114 1.00 0.00 N ATOM 605 NH2 ARG A 41 -12.340 -1.693 -11.626 1.00 0.00 N ATOM 0 H ARG A 41 -9.075 -2.915 -5.249 1.00 0.00 H new ATOM 0 HA ARG A 41 -11.265 -1.094 -6.000 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -11.313 -4.068 -5.239 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.746 -3.101 -5.525 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.601 -3.446 -7.652 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.911 -4.594 -7.463 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -13.572 -3.002 -8.030 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -12.542 -1.639 -7.642 1.00 0.00 H new ATOM 0 HE ARG A 41 -11.303 -3.023 -9.794 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -14.390 -1.361 -9.176 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -14.503 -0.745 -10.828 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -11.441 -2.111 -11.866 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.859 -1.163 -12.326 1.00 0.00 H new ATOM 619 N HIS A 42 -12.347 -1.167 -3.669 1.00 0.00 N ATOM 620 CA HIS A 42 -12.764 -0.849 -2.313 1.00 0.00 C ATOM 621 C HIS A 42 -12.856 -2.151 -1.496 1.00 0.00 C ATOM 622 O HIS A 42 -13.277 -3.175 -2.051 1.00 0.00 O ATOM 623 CB HIS A 42 -14.124 -0.130 -2.353 1.00 0.00 C ATOM 624 CG HIS A 42 -14.315 0.883 -1.256 1.00 0.00 C ATOM 625 ND1 HIS A 42 -15.056 0.697 -0.085 1.00 0.00 N ATOM 626 CD2 HIS A 42 -13.775 2.135 -1.258 1.00 0.00 C ATOM 627 CE1 HIS A 42 -14.921 1.851 0.598 1.00 0.00 C ATOM 628 NE2 HIS A 42 -14.162 2.731 -0.081 1.00 0.00 N ATOM 0 H HIS A 42 -13.055 -0.961 -4.374 1.00 0.00 H new ATOM 0 HA HIS A 42 -12.038 -0.189 -1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -14.231 0.369 -3.316 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -14.918 -0.874 -2.289 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -13.163 2.573 -2.033 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -15.364 2.044 1.564 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -13.917 3.673 0.224 1.00 0.00 H new ATOM 636 N PRO A 43 -12.505 -2.147 -0.201 1.00 0.00 N ATOM 637 CA PRO A 43 -12.557 -3.324 0.664 1.00 0.00 C ATOM 638 C PRO A 43 -13.984 -3.729 1.060 1.00 0.00 C ATOM 639 O PRO A 43 -14.964 -3.280 0.461 1.00 0.00 O ATOM 640 CB PRO A 43 -11.708 -2.925 1.864 1.00 0.00 C ATOM 641 CG PRO A 43 -11.913 -1.429 1.994 1.00 0.00 C ATOM 642 CD PRO A 43 -11.986 -1.002 0.534 1.00 0.00 C ATOM 0 HA PRO A 43 -12.184 -4.216 0.160 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.025 -3.449 2.766 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.658 -3.169 1.706 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.826 -1.186 2.538 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.090 -0.947 2.521 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.637 -0.136 0.414 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.002 -0.715 0.163 1.00 0.00 H new ATOM 871 N LEU B 14 13.975 4.740 -4.268 1.00 0.00 N ATOM 872 CA LEU B 14 13.283 3.462 -4.475 1.00 0.00 C ATOM 873 C LEU B 14 13.389 2.995 -5.933 1.00 0.00 C ATOM 874 O LEU B 14 13.600 3.827 -6.820 1.00 0.00 O ATOM 875 CB LEU B 14 11.783 3.601 -4.140 1.00 0.00 C ATOM 876 CG LEU B 14 11.472 3.764 -2.645 1.00 0.00 C ATOM 877 CD1 LEU B 14 10.028 4.217 -2.457 1.00 0.00 C ATOM 878 CD2 LEU B 14 11.629 2.439 -1.900 1.00 0.00 C ATOM 0 HA LEU B 14 13.761 2.735 -3.819 1.00 0.00 H new ATOM 0 HB2 LEU B 14 11.383 4.462 -4.676 1.00 0.00 H new ATOM 0 HB3 LEU B 14 11.258 2.721 -4.513 1.00 0.00 H new ATOM 0 HG LEU B 14 12.171 4.501 -2.250 1.00 0.00 H new ATOM 0 HD11 LEU B 14 9.818 4.330 -1.393 1.00 0.00 H new ATOM 0 HD12 LEU B 14 9.878 5.172 -2.960 1.00 0.00 H new ATOM 0 HD13 LEU B 14 9.355 3.473 -2.883 1.00 0.00 H new ATOM 0 HD21 LEU B 14 11.402 2.586 -0.844 1.00 0.00 H new ATOM 0 HD22 LEU B 14 10.943 1.702 -2.319 1.00 0.00 H new ATOM 0 HD23 LEU B 14 12.654 2.082 -2.005 1.00 0.00 H new ATOM 890 N PRO B 15 13.257 1.682 -6.196 1.00 0.00 N ATOM 891 CA PRO B 15 13.287 1.164 -7.556 1.00 0.00 C ATOM 892 C PRO B 15 11.974 1.545 -8.268 1.00 0.00 C ATOM 893 O PRO B 15 11.002 1.920 -7.603 1.00 0.00 O ATOM 894 CB PRO B 15 13.438 -0.351 -7.422 1.00 0.00 C ATOM 895 CG PRO B 15 12.853 -0.668 -6.051 1.00 0.00 C ATOM 896 CD PRO B 15 13.033 0.607 -5.240 1.00 0.00 C ATOM 0 HA PRO B 15 14.105 1.574 -8.148 1.00 0.00 H new ATOM 0 HB2 PRO B 15 12.903 -0.876 -8.214 1.00 0.00 H new ATOM 0 HB3 PRO B 15 14.483 -0.654 -7.488 1.00 0.00 H new ATOM 0 HG2 PRO B 15 11.801 -0.943 -6.125 1.00 0.00 H new ATOM 0 HG3 PRO B 15 13.370 -1.507 -5.586 1.00 0.00 H new ATOM 0 HD2 PRO B 15 12.151 0.807 -4.632 1.00 0.00 H new ATOM 0 HD3 PRO B 15 13.877 0.515 -4.556 1.00 0.00 H new ATOM 904 N PRO B 16 11.917 1.433 -9.606 1.00 0.00 N ATOM 905 CA PRO B 16 10.724 1.775 -10.364 1.00 0.00 C ATOM 906 C PRO B 16 9.561 0.859 -9.976 1.00 0.00 C ATOM 907 O PRO B 16 9.752 -0.320 -9.659 1.00 0.00 O ATOM 908 CB PRO B 16 11.118 1.653 -11.841 1.00 0.00 C ATOM 909 CG PRO B 16 12.319 0.709 -11.829 1.00 0.00 C ATOM 910 CD PRO B 16 12.985 0.990 -10.484 1.00 0.00 C ATOM 0 HA PRO B 16 10.373 2.786 -10.156 1.00 0.00 H new ATOM 0 HB2 PRO B 16 10.301 1.251 -12.440 1.00 0.00 H new ATOM 0 HB3 PRO B 16 11.377 2.623 -12.266 1.00 0.00 H new ATOM 0 HG2 PRO B 16 12.010 -0.333 -11.913 1.00 0.00 H new ATOM 0 HG3 PRO B 16 12.995 0.910 -12.660 1.00 0.00 H new ATOM 0 HD2 PRO B 16 13.470 0.096 -10.092 1.00 0.00 H new ATOM 0 HD3 PRO B 16 13.756 1.754 -10.580 1.00 0.00 H new ATOM 918 N GLY B 17 8.349 1.408 -9.995 1.00 0.00 N ATOM 919 CA GLY B 17 7.123 0.698 -9.663 1.00 0.00 C ATOM 920 C GLY B 17 6.873 0.562 -8.157 1.00 0.00 C ATOM 921 O GLY B 17 5.744 0.255 -7.768 1.00 0.00 O ATOM 0 H GLY B 17 8.192 2.383 -10.248 1.00 0.00 H new ATOM 0 HA2 GLY B 17 6.279 1.218 -10.116 1.00 0.00 H new ATOM 0 HA3 GLY B 17 7.159 -0.297 -10.107 1.00 0.00 H new ATOM 925 N TRP B 18 7.876 0.743 -7.290 1.00 0.00 N ATOM 926 CA TRP B 18 7.663 0.633 -5.851 1.00 0.00 C ATOM 927 C TRP B 18 7.131 1.952 -5.317 1.00 0.00 C ATOM 928 O TRP B 18 7.362 3.018 -5.890 1.00 0.00 O ATOM 929 CB TRP B 18 8.954 0.237 -5.130 1.00 0.00 C ATOM 930 CG TRP B 18 9.060 -1.237 -4.896 1.00 0.00 C ATOM 931 CD1 TRP B 18 9.586 -2.122 -5.770 1.00 0.00 C ATOM 932 CD2 TRP B 18 8.658 -2.017 -3.727 1.00 0.00 C ATOM 933 NE1 TRP B 18 9.593 -3.379 -5.207 1.00 0.00 N ATOM 934 CE2 TRP B 18 9.034 -3.377 -3.946 1.00 0.00 C ATOM 935 CE3 TRP B 18 8.082 -1.704 -2.473 1.00 0.00 C ATOM 936 CZ2 TRP B 18 8.901 -4.357 -2.948 1.00 0.00 C ATOM 937 CZ3 TRP B 18 7.944 -2.678 -1.461 1.00 0.00 C ATOM 938 CH2 TRP B 18 8.383 -3.995 -1.691 1.00 0.00 C ATOM 0 H TRP B 18 8.834 0.964 -7.561 1.00 0.00 H new ATOM 0 HA TRP B 18 6.930 -0.152 -5.663 1.00 0.00 H new ATOM 0 HB2 TRP B 18 9.809 0.569 -5.718 1.00 0.00 H new ATOM 0 HB3 TRP B 18 9.004 0.756 -4.173 1.00 0.00 H new ATOM 0 HD1 TRP B 18 9.946 -1.881 -6.759 1.00 0.00 H new ATOM 0 HE1 TRP B 18 9.966 -4.210 -5.666 1.00 0.00 H new ATOM 0 HE3 TRP B 18 7.740 -0.697 -2.286 1.00 0.00 H new ATOM 0 HZ2 TRP B 18 9.193 -5.378 -3.144 1.00 0.00 H new ATOM 0 HZ3 TRP B 18 7.502 -2.413 -0.512 1.00 0.00 H new ATOM 0 HH2 TRP B 18 8.322 -4.729 -0.901 1.00 0.00 H new ATOM 949 N GLU B 19 6.444 1.899 -4.177 1.00 0.00 N ATOM 950 CA GLU B 19 5.889 3.088 -3.553 1.00 0.00 C ATOM 951 C GLU B 19 6.045 3.023 -2.041 1.00 0.00 C ATOM 952 O GLU B 19 6.142 1.934 -1.464 1.00 0.00 O ATOM 953 CB GLU B 19 4.421 3.227 -3.980 1.00 0.00 C ATOM 954 CG GLU B 19 3.817 4.624 -3.783 1.00 0.00 C ATOM 955 CD GLU B 19 4.257 5.563 -4.903 1.00 0.00 C ATOM 956 OE1 GLU B 19 5.472 5.818 -5.054 1.00 0.00 O ATOM 957 OE2 GLU B 19 3.392 5.985 -5.703 1.00 0.00 O ATOM 0 H GLU B 19 6.260 1.035 -3.667 1.00 0.00 H new ATOM 0 HA GLU B 19 6.432 3.974 -3.882 1.00 0.00 H new ATOM 0 HB2 GLU B 19 4.337 2.957 -5.033 1.00 0.00 H new ATOM 0 HB3 GLU B 19 3.825 2.508 -3.418 1.00 0.00 H new ATOM 0 HG2 GLU B 19 2.729 4.556 -3.764 1.00 0.00 H new ATOM 0 HG3 GLU B 19 4.128 5.028 -2.819 1.00 0.00 H new ATOM 964 N ARG B 20 6.101 4.201 -1.420 1.00 0.00 N ATOM 965 CA ARG B 20 6.210 4.422 0.010 1.00 0.00 C ATOM 966 C ARG B 20 4.982 5.244 0.347 1.00 0.00 C ATOM 967 O ARG B 20 4.793 6.322 -0.213 1.00 0.00 O ATOM 968 CB ARG B 20 7.504 5.166 0.370 1.00 0.00 C ATOM 969 CG ARG B 20 7.517 5.602 1.847 1.00 0.00 C ATOM 970 CD ARG B 20 8.867 6.162 2.301 1.00 0.00 C ATOM 971 NE ARG B 20 9.336 7.270 1.463 1.00 0.00 N ATOM 972 CZ ARG B 20 10.604 7.662 1.327 1.00 0.00 C ATOM 973 NH1 ARG B 20 11.592 7.077 2.007 1.00 0.00 N ATOM 974 NH2 ARG B 20 10.874 8.638 0.479 1.00 0.00 N ATOM 0 H ARG B 20 6.069 5.077 -1.941 1.00 0.00 H new ATOM 0 HA ARG B 20 6.255 3.490 0.573 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.361 4.522 0.173 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.610 6.042 -0.269 1.00 0.00 H new ATOM 0 HG2 ARG B 20 6.747 6.358 2.002 1.00 0.00 H new ATOM 0 HG3 ARG B 20 7.256 4.748 2.473 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.785 6.503 3.333 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.609 5.364 2.288 1.00 0.00 H new ATOM 0 HE ARG B 20 8.631 7.787 0.938 1.00 0.00 H new ATOM 0 HH11 ARG B 20 11.386 6.311 2.649 1.00 0.00 H new ATOM 0 HH12 ARG B 20 12.553 7.395 1.885 1.00 0.00 H new ATOM 0 HH21 ARG B 20 10.121 9.074 -0.054 1.00 0.00 H new ATOM 0 HH22 ARG B 20 11.835 8.956 0.357 1.00 0.00 H new ATOM 988 N VAL B 21 4.158 4.727 1.241 1.00 0.00 N ATOM 989 CA VAL B 21 2.937 5.354 1.688 1.00 0.00 C ATOM 990 C VAL B 21 3.234 5.920 3.066 1.00 0.00 C ATOM 991 O VAL B 21 3.516 5.158 3.994 1.00 0.00 O ATOM 992 CB VAL B 21 1.807 4.310 1.702 1.00 0.00 C ATOM 993 CG1 VAL B 21 0.508 4.944 2.206 1.00 0.00 C ATOM 994 CG2 VAL B 21 1.580 3.685 0.315 1.00 0.00 C ATOM 0 H VAL B 21 4.331 3.827 1.689 1.00 0.00 H new ATOM 0 HA VAL B 21 2.604 6.157 1.030 1.00 0.00 H new ATOM 0 HB VAL B 21 2.111 3.511 2.379 1.00 0.00 H new ATOM 0 HG11 VAL B 21 -0.284 4.195 2.211 1.00 0.00 H new ATOM 0 HG12 VAL B 21 0.656 5.322 3.217 1.00 0.00 H new ATOM 0 HG13 VAL B 21 0.226 5.766 1.549 1.00 0.00 H new ATOM 0 HG21 VAL B 21 0.773 2.954 0.373 1.00 0.00 H new ATOM 0 HG22 VAL B 21 1.312 4.466 -0.396 1.00 0.00 H new ATOM 0 HG23 VAL B 21 2.494 3.191 -0.016 1.00 0.00 H new ATOM 1004 N GLU B 22 3.248 7.242 3.192 1.00 0.00 N ATOM 1005 CA GLU B 22 3.497 7.951 4.435 1.00 0.00 C ATOM 1006 C GLU B 22 2.190 8.613 4.865 1.00 0.00 C ATOM 1007 O GLU B 22 1.504 9.247 4.059 1.00 0.00 O ATOM 1008 CB GLU B 22 4.697 8.891 4.316 1.00 0.00 C ATOM 1009 CG GLU B 22 4.591 9.987 3.245 1.00 0.00 C ATOM 1010 CD GLU B 22 5.860 10.841 3.148 1.00 0.00 C ATOM 1011 OE1 GLU B 22 6.691 10.843 4.087 1.00 0.00 O ATOM 1012 OE2 GLU B 22 6.029 11.572 2.146 1.00 0.00 O ATOM 0 H GLU B 22 3.080 7.868 2.404 1.00 0.00 H new ATOM 0 HA GLU B 22 3.793 7.267 5.231 1.00 0.00 H new ATOM 0 HB2 GLU B 22 4.856 9.369 5.282 1.00 0.00 H new ATOM 0 HB3 GLU B 22 5.583 8.292 4.108 1.00 0.00 H new ATOM 0 HG2 GLU B 22 4.393 9.526 2.277 1.00 0.00 H new ATOM 0 HG3 GLU B 22 3.741 10.630 3.472 1.00 0.00 H new ATOM 1019 N SER B 23 1.835 8.413 6.130 1.00 0.00 N ATOM 1020 CA SER B 23 0.633 8.879 6.814 1.00 0.00 C ATOM 1021 C SER B 23 0.956 8.999 8.308 1.00 0.00 C ATOM 1022 O SER B 23 2.127 9.019 8.690 1.00 0.00 O ATOM 1023 CB SER B 23 -0.430 7.775 6.641 1.00 0.00 C ATOM 1024 OG SER B 23 -0.613 7.381 5.292 1.00 0.00 O ATOM 0 H SER B 23 2.432 7.874 6.757 1.00 0.00 H new ATOM 0 HA SER B 23 0.288 9.835 6.421 1.00 0.00 H new ATOM 0 HB2 SER B 23 -0.140 6.905 7.230 1.00 0.00 H new ATOM 0 HB3 SER B 23 -1.380 8.129 7.041 1.00 0.00 H new ATOM 0 HG SER B 23 -1.296 6.680 5.246 1.00 0.00 H new ATOM 1030 N SER B 24 -0.057 9.064 9.174 1.00 0.00 N ATOM 1031 CA SER B 24 0.145 9.112 10.618 1.00 0.00 C ATOM 1032 C SER B 24 -0.631 7.989 11.288 1.00 0.00 C ATOM 1033 O SER B 24 -0.200 7.543 12.347 1.00 0.00 O ATOM 1034 CB SER B 24 -0.195 10.465 11.208 1.00 0.00 C ATOM 1035 OG SER B 24 0.848 11.376 10.890 1.00 0.00 O ATOM 0 H SER B 24 -1.037 9.085 8.892 1.00 0.00 H new ATOM 0 HA SER B 24 1.207 8.964 10.812 1.00 0.00 H new ATOM 0 HB2 SER B 24 -1.144 10.823 10.809 1.00 0.00 H new ATOM 0 HB3 SER B 24 -0.312 10.387 12.289 1.00 0.00 H new ATOM 0 HG SER B 24 0.639 12.257 11.265 1.00 0.00 H new ATOM 1041 N GLU B 25 -1.699 7.468 10.668 1.00 0.00 N ATOM 1042 CA GLU B 25 -2.439 6.371 11.279 1.00 0.00 C ATOM 1043 C GLU B 25 -1.590 5.090 11.255 1.00 0.00 C ATOM 1044 O GLU B 25 -1.762 4.201 12.089 1.00 0.00 O ATOM 1045 CB GLU B 25 -3.751 6.124 10.516 1.00 0.00 C ATOM 1046 CG GLU B 25 -4.834 5.524 11.417 1.00 0.00 C ATOM 1047 CD GLU B 25 -5.248 6.541 12.478 1.00 0.00 C ATOM 1048 OE1 GLU B 25 -6.013 7.475 12.144 1.00 0.00 O ATOM 1049 OE2 GLU B 25 -4.771 6.454 13.634 1.00 0.00 O ATOM 0 H GLU B 25 -2.058 7.783 9.767 1.00 0.00 H new ATOM 0 HA GLU B 25 -2.668 6.638 12.311 1.00 0.00 H new ATOM 0 HB2 GLU B 25 -4.109 7.064 10.096 1.00 0.00 H new ATOM 0 HB3 GLU B 25 -3.563 5.452 9.679 1.00 0.00 H new ATOM 0 HG2 GLU B 25 -5.699 5.236 10.819 1.00 0.00 H new ATOM 0 HG3 GLU B 25 -4.461 4.618 11.895 1.00 0.00 H new ATOM 1056 N PHE B 26 -0.659 5.023 10.295 1.00 0.00 N ATOM 1057 CA PHE B 26 0.260 3.915 10.064 1.00 0.00 C ATOM 1058 C PHE B 26 1.710 4.385 9.990 1.00 0.00 C ATOM 1059 O PHE B 26 2.615 3.557 10.102 1.00 0.00 O ATOM 1060 CB PHE B 26 -0.155 3.168 8.795 1.00 0.00 C ATOM 1061 CG PHE B 26 -1.633 2.840 8.788 1.00 0.00 C ATOM 1062 CD1 PHE B 26 -2.153 1.961 9.756 1.00 0.00 C ATOM 1063 CD2 PHE B 26 -2.503 3.510 7.907 1.00 0.00 C ATOM 1064 CE1 PHE B 26 -3.538 1.761 9.852 1.00 0.00 C ATOM 1065 CE2 PHE B 26 -3.887 3.286 7.990 1.00 0.00 C ATOM 1066 CZ PHE B 26 -4.403 2.409 8.957 1.00 0.00 C ATOM 0 H PHE B 26 -0.524 5.782 9.627 1.00 0.00 H new ATOM 0 HA PHE B 26 0.203 3.232 10.912 1.00 0.00 H new ATOM 0 HB2 PHE B 26 0.086 3.775 7.922 1.00 0.00 H new ATOM 0 HB3 PHE B 26 0.421 2.247 8.712 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -1.485 1.440 10.426 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -2.108 4.194 7.170 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -3.938 1.109 10.614 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -4.556 3.790 7.308 1.00 0.00 H new ATOM 0 HZ PHE B 26 -5.467 2.233 9.012 1.00 0.00 H new ATOM 1076 N GLY B 27 1.948 5.688 9.818 1.00 0.00 N ATOM 1077 CA GLY B 27 3.286 6.254 9.776 1.00 0.00 C ATOM 1078 C GLY B 27 3.945 6.146 8.412 1.00 0.00 C ATOM 1079 O GLY B 27 3.956 7.111 7.649 1.00 0.00 O ATOM 0 H GLY B 27 1.207 6.380 9.704 1.00 0.00 H new ATOM 0 HA2 GLY B 27 3.237 7.304 10.066 1.00 0.00 H new ATOM 0 HA3 GLY B 27 3.909 5.748 10.513 1.00 0.00 H new ATOM 1083 N THR B 28 4.560 5.010 8.094 1.00 0.00 N ATOM 1084 CA THR B 28 5.226 4.820 6.812 1.00 0.00 C ATOM 1085 C THR B 28 5.329 3.334 6.473 1.00 0.00 C ATOM 1086 O THR B 28 5.786 2.543 7.301 1.00 0.00 O ATOM 1087 CB THR B 28 6.640 5.447 6.860 1.00 0.00 C ATOM 1088 OG1 THR B 28 6.600 6.827 7.172 1.00 0.00 O ATOM 1089 CG2 THR B 28 7.390 5.345 5.528 1.00 0.00 C ATOM 0 H THR B 28 4.610 4.202 8.714 1.00 0.00 H new ATOM 0 HA THR B 28 4.637 5.311 6.038 1.00 0.00 H new ATOM 0 HB THR B 28 7.154 4.875 7.633 1.00 0.00 H new ATOM 0 HG1 THR B 28 5.667 7.122 7.232 1.00 0.00 H new ATOM 0 HG21 THR B 28 8.374 5.803 5.629 1.00 0.00 H new ATOM 0 HG22 THR B 28 7.504 4.296 5.254 1.00 0.00 H new ATOM 0 HG23 THR B 28 6.826 5.863 4.752 1.00 0.00 H new ATOM 1097 N TYR B 29 4.908 2.936 5.273 1.00 0.00 N ATOM 1098 CA TYR B 29 5.001 1.558 4.794 1.00 0.00 C ATOM 1099 C TYR B 29 5.345 1.592 3.304 1.00 0.00 C ATOM 1100 O TYR B 29 5.351 2.660 2.695 1.00 0.00 O ATOM 1101 CB TYR B 29 3.758 0.730 5.138 1.00 0.00 C ATOM 1102 CG TYR B 29 2.430 1.261 4.654 1.00 0.00 C ATOM 1103 CD1 TYR B 29 1.761 2.238 5.413 1.00 0.00 C ATOM 1104 CD2 TYR B 29 1.831 0.735 3.493 1.00 0.00 C ATOM 1105 CE1 TYR B 29 0.475 2.654 5.044 1.00 0.00 C ATOM 1106 CE2 TYR B 29 0.543 1.157 3.118 1.00 0.00 C ATOM 1107 CZ TYR B 29 -0.151 2.093 3.915 1.00 0.00 C ATOM 1108 OH TYR B 29 -1.440 2.429 3.662 1.00 0.00 O ATOM 0 H TYR B 29 4.486 3.572 4.596 1.00 0.00 H new ATOM 0 HA TYR B 29 5.803 1.034 5.315 1.00 0.00 H new ATOM 0 HB2 TYR B 29 3.893 -0.271 4.729 1.00 0.00 H new ATOM 0 HB3 TYR B 29 3.708 0.627 6.222 1.00 0.00 H new ATOM 0 HD1 TYR B 29 2.239 2.668 6.281 1.00 0.00 H new ATOM 0 HD2 TYR B 29 2.359 0.009 2.892 1.00 0.00 H new ATOM 0 HE1 TYR B 29 -0.037 3.406 5.626 1.00 0.00 H new ATOM 0 HE2 TYR B 29 0.085 0.766 2.221 1.00 0.00 H new ATOM 0 HH TYR B 29 -1.745 1.970 2.852 1.00 0.00 H new ATOM 1118 N TYR B 30 5.653 0.443 2.710 1.00 0.00 N ATOM 1119 CA TYR B 30 6.021 0.291 1.316 1.00 0.00 C ATOM 1120 C TYR B 30 5.098 -0.750 0.704 1.00 0.00 C ATOM 1121 O TYR B 30 4.670 -1.684 1.395 1.00 0.00 O ATOM 1122 CB TYR B 30 7.497 -0.127 1.216 1.00 0.00 C ATOM 1123 CG TYR B 30 8.459 0.835 1.886 1.00 0.00 C ATOM 1124 CD1 TYR B 30 8.686 0.761 3.276 1.00 0.00 C ATOM 1125 CD2 TYR B 30 9.081 1.841 1.124 1.00 0.00 C ATOM 1126 CE1 TYR B 30 9.476 1.732 3.914 1.00 0.00 C ATOM 1127 CE2 TYR B 30 9.910 2.784 1.752 1.00 0.00 C ATOM 1128 CZ TYR B 30 10.092 2.748 3.152 1.00 0.00 C ATOM 1129 OH TYR B 30 10.850 3.706 3.749 1.00 0.00 O ATOM 0 H TYR B 30 5.651 -0.444 3.214 1.00 0.00 H new ATOM 0 HA TYR B 30 5.912 1.229 0.772 1.00 0.00 H new ATOM 0 HB2 TYR B 30 7.615 -1.114 1.664 1.00 0.00 H new ATOM 0 HB3 TYR B 30 7.767 -0.220 0.164 1.00 0.00 H new ATOM 0 HD1 TYR B 30 8.252 -0.044 3.851 1.00 0.00 H new ATOM 0 HD2 TYR B 30 8.921 1.888 0.057 1.00 0.00 H new ATOM 0 HE1 TYR B 30 9.612 1.701 4.985 1.00 0.00 H new ATOM 0 HE2 TYR B 30 10.410 3.539 1.163 1.00 0.00 H new ATOM 0 HH TYR B 30 11.375 4.178 3.069 1.00 0.00 H new ATOM 1139 N VAL B 31 4.816 -0.612 -0.590 1.00 0.00 N ATOM 1140 CA VAL B 31 3.937 -1.512 -1.324 1.00 0.00 C ATOM 1141 C VAL B 31 4.613 -1.906 -2.634 1.00 0.00 C ATOM 1142 O VAL B 31 5.139 -1.054 -3.358 1.00 0.00 O ATOM 1143 CB VAL B 31 2.576 -0.834 -1.564 1.00 0.00 C ATOM 1144 CG1 VAL B 31 1.624 -1.784 -2.312 1.00 0.00 C ATOM 1145 CG2 VAL B 31 1.895 -0.373 -0.267 1.00 0.00 C ATOM 0 H VAL B 31 5.198 0.140 -1.164 1.00 0.00 H new ATOM 0 HA VAL B 31 3.753 -2.418 -0.746 1.00 0.00 H new ATOM 0 HB VAL B 31 2.784 0.051 -2.165 1.00 0.00 H new ATOM 0 HG11 VAL B 31 0.667 -1.288 -2.473 1.00 0.00 H new ATOM 0 HG12 VAL B 31 2.060 -2.052 -3.274 1.00 0.00 H new ATOM 0 HG13 VAL B 31 1.470 -2.686 -1.719 1.00 0.00 H new ATOM 0 HG21 VAL B 31 0.940 0.097 -0.504 1.00 0.00 H new ATOM 0 HG22 VAL B 31 1.725 -1.233 0.380 1.00 0.00 H new ATOM 0 HG23 VAL B 31 2.535 0.345 0.245 1.00 0.00 H new ATOM 1155 N ASP B 32 4.607 -3.211 -2.905 1.00 0.00 N ATOM 1156 CA ASP B 32 5.184 -3.822 -4.095 1.00 0.00 C ATOM 1157 C ASP B 32 4.103 -3.992 -5.146 1.00 0.00 C ATOM 1158 O ASP B 32 3.238 -4.854 -4.998 1.00 0.00 O ATOM 1159 CB ASP B 32 5.746 -5.205 -3.750 1.00 0.00 C ATOM 1160 CG ASP B 32 6.494 -5.860 -4.910 1.00 0.00 C ATOM 1161 OD1 ASP B 32 6.510 -5.329 -6.042 1.00 0.00 O ATOM 1162 OD2 ASP B 32 7.037 -6.966 -4.674 1.00 0.00 O ATOM 0 H ASP B 32 4.184 -3.894 -2.277 1.00 0.00 H new ATOM 0 HA ASP B 32 5.982 -3.182 -4.471 1.00 0.00 H new ATOM 0 HB2 ASP B 32 6.420 -5.114 -2.898 1.00 0.00 H new ATOM 0 HB3 ASP B 32 4.928 -5.855 -3.441 1.00 0.00 H new ATOM 1167 N HIS B 33 4.123 -3.191 -6.208 1.00 0.00 N ATOM 1168 CA HIS B 33 3.121 -3.309 -7.265 1.00 0.00 C ATOM 1169 C HIS B 33 3.204 -4.641 -8.016 1.00 0.00 C ATOM 1170 O HIS B 33 2.225 -5.034 -8.655 1.00 0.00 O ATOM 1171 CB HIS B 33 3.257 -2.146 -8.255 1.00 0.00 C ATOM 1172 CG HIS B 33 2.141 -1.156 -8.103 1.00 0.00 C ATOM 1173 ND1 HIS B 33 0.829 -1.330 -8.547 1.00 0.00 N ATOM 1174 CD2 HIS B 33 2.218 -0.002 -7.393 1.00 0.00 C ATOM 1175 CE1 HIS B 33 0.161 -0.233 -8.147 1.00 0.00 C ATOM 1176 NE2 HIS B 33 0.965 0.563 -7.427 1.00 0.00 N ATOM 0 H HIS B 33 4.816 -2.458 -6.360 1.00 0.00 H new ATOM 0 HA HIS B 33 2.146 -3.273 -6.779 1.00 0.00 H new ATOM 0 HB2 HIS B 33 4.212 -1.645 -8.099 1.00 0.00 H new ATOM 0 HB3 HIS B 33 3.263 -2.534 -9.274 1.00 0.00 H new ATOM 0 HD1 HIS B 33 0.455 -2.124 -9.067 1.00 0.00 H new ATOM 0 HD2 HIS B 33 3.092 0.395 -6.898 1.00 0.00 H new ATOM 0 HE1 HIS B 33 -0.874 -0.023 -8.373 1.00 0.00 H new ATOM 1184 N THR B 34 4.335 -5.337 -7.929 1.00 0.00 N ATOM 1185 CA THR B 34 4.595 -6.604 -8.591 1.00 0.00 C ATOM 1186 C THR B 34 3.903 -7.788 -7.926 1.00 0.00 C ATOM 1187 O THR B 34 3.421 -8.683 -8.618 1.00 0.00 O ATOM 1188 CB THR B 34 6.114 -6.870 -8.559 1.00 0.00 C ATOM 1189 OG1 THR B 34 6.881 -5.688 -8.709 1.00 0.00 O ATOM 1190 CG2 THR B 34 6.528 -7.906 -9.596 1.00 0.00 C ATOM 0 H THR B 34 5.126 -5.016 -7.371 1.00 0.00 H new ATOM 0 HA THR B 34 4.204 -6.518 -9.605 1.00 0.00 H new ATOM 0 HB THR B 34 6.325 -7.271 -7.568 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.018 -5.273 -7.832 1.00 0.00 H new ATOM 0 HG21 THR B 34 7.605 -8.065 -9.541 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.012 -8.845 -9.398 1.00 0.00 H new ATOM 0 HG23 THR B 34 6.264 -7.550 -10.592 1.00 0.00 H new ATOM 1198 N ASN B 35 3.853 -7.792 -6.593 1.00 0.00 N ATOM 1199 CA ASN B 35 3.282 -8.886 -5.808 1.00 0.00 C ATOM 1200 C ASN B 35 2.124 -8.451 -4.912 1.00 0.00 C ATOM 1201 O ASN B 35 1.594 -9.271 -4.168 1.00 0.00 O ATOM 1202 CB ASN B 35 4.416 -9.507 -4.972 1.00 0.00 C ATOM 1203 CG ASN B 35 5.533 -10.125 -5.798 1.00 0.00 C ATOM 1204 OD1 ASN B 35 5.494 -11.298 -6.161 1.00 0.00 O ATOM 1205 ND2 ASN B 35 6.588 -9.373 -6.049 1.00 0.00 N ATOM 0 H ASN B 35 4.212 -7.027 -6.022 1.00 0.00 H new ATOM 0 HA ASN B 35 2.854 -9.616 -6.495 1.00 0.00 H new ATOM 0 HB2 ASN B 35 4.840 -8.738 -4.327 1.00 0.00 H new ATOM 0 HB3 ASN B 35 3.995 -10.273 -4.321 1.00 0.00 H new ATOM 0 HD21 ASN B 35 7.385 -9.764 -6.551 1.00 0.00 H new ATOM 0 HD22 ASN B 35 6.606 -8.401 -5.741 1.00 0.00 H new ATOM 1212 N LYS B 36 1.737 -7.174 -4.967 1.00 0.00 N ATOM 1213 CA LYS B 36 0.662 -6.548 -4.197 1.00 0.00 C ATOM 1214 C LYS B 36 0.768 -6.849 -2.700 1.00 0.00 C ATOM 1215 O LYS B 36 -0.239 -7.096 -2.037 1.00 0.00 O ATOM 1216 CB LYS B 36 -0.702 -6.875 -4.843 1.00 0.00 C ATOM 1217 CG LYS B 36 -0.856 -6.224 -6.232 1.00 0.00 C ATOM 1218 CD LYS B 36 -1.163 -4.720 -6.200 1.00 0.00 C ATOM 1219 CE LYS B 36 -0.793 -3.941 -7.474 1.00 0.00 C ATOM 1220 NZ LYS B 36 -0.762 -4.733 -8.723 1.00 0.00 N ATOM 0 H LYS B 36 2.196 -6.509 -5.590 1.00 0.00 H new ATOM 0 HA LYS B 36 0.765 -5.464 -4.240 1.00 0.00 H new ATOM 0 HB2 LYS B 36 -0.809 -7.956 -4.936 1.00 0.00 H new ATOM 0 HB3 LYS B 36 -1.504 -6.530 -4.190 1.00 0.00 H new ATOM 0 HG2 LYS B 36 0.062 -6.382 -6.797 1.00 0.00 H new ATOM 0 HG3 LYS B 36 -1.654 -6.733 -6.772 1.00 0.00 H new ATOM 0 HD2 LYS B 36 -2.228 -4.588 -6.011 1.00 0.00 H new ATOM 0 HD3 LYS B 36 -0.633 -4.277 -5.357 1.00 0.00 H new ATOM 0 HE2 LYS B 36 -1.506 -3.126 -7.600 1.00 0.00 H new ATOM 0 HE3 LYS B 36 0.187 -3.487 -7.329 1.00 0.00 H new ATOM 0 HZ1 LYS B 36 -1.010 -4.122 -9.527 1.00 0.00 H new ATOM 0 HZ2 LYS B 36 0.193 -5.121 -8.864 1.00 0.00 H new ATOM 0 HZ3 LYS B 36 -1.446 -5.513 -8.656 1.00 0.00 H new ATOM 1234 N ARG B 37 1.993 -6.841 -2.163 1.00 0.00 N ATOM 1235 CA ARG B 37 2.261 -7.088 -0.745 1.00 0.00 C ATOM 1236 C ARG B 37 2.612 -5.755 -0.093 1.00 0.00 C ATOM 1237 O ARG B 37 3.064 -4.832 -0.781 1.00 0.00 O ATOM 1238 CB ARG B 37 3.389 -8.118 -0.532 1.00 0.00 C ATOM 1239 CG ARG B 37 3.138 -9.471 -1.212 1.00 0.00 C ATOM 1240 CD ARG B 37 3.967 -10.621 -0.622 1.00 0.00 C ATOM 1241 NE ARG B 37 5.432 -10.466 -0.744 1.00 0.00 N ATOM 1242 CZ ARG B 37 6.323 -11.428 -0.441 1.00 0.00 C ATOM 1243 NH1 ARG B 37 5.933 -12.639 -0.047 1.00 0.00 N ATOM 1244 NH2 ARG B 37 7.624 -11.173 -0.509 1.00 0.00 N ATOM 0 H ARG B 37 2.835 -6.660 -2.709 1.00 0.00 H new ATOM 0 HA ARG B 37 1.371 -7.517 -0.284 1.00 0.00 H new ATOM 0 HB2 ARG B 37 4.323 -7.701 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG B 37 3.521 -8.280 0.538 1.00 0.00 H new ATOM 0 HG2 ARG B 37 2.080 -9.718 -1.130 1.00 0.00 H new ATOM 0 HG3 ARG B 37 3.363 -9.381 -2.275 1.00 0.00 H new ATOM 0 HD2 ARG B 37 3.715 -10.725 0.433 1.00 0.00 H new ATOM 0 HD3 ARG B 37 3.673 -11.549 -1.113 1.00 0.00 H new ATOM 0 HE ARG B 37 5.791 -9.572 -1.080 1.00 0.00 H new ATOM 0 HH11 ARG B 37 4.939 -12.854 0.031 1.00 0.00 H new ATOM 0 HH12 ARG B 37 6.628 -13.351 0.177 1.00 0.00 H new ATOM 0 HH21 ARG B 37 7.948 -10.248 -0.791 1.00 0.00 H new ATOM 0 HH22 ARG B 37 8.299 -11.902 -0.279 1.00 0.00 H new ATOM 1258 N ALA B 38 2.431 -5.660 1.225 1.00 0.00 N ATOM 1259 CA ALA B 38 2.715 -4.471 2.017 1.00 0.00 C ATOM 1260 C ALA B 38 3.758 -4.816 3.076 1.00 0.00 C ATOM 1261 O ALA B 38 3.717 -5.910 3.645 1.00 0.00 O ATOM 1262 CB ALA B 38 1.424 -3.987 2.686 1.00 0.00 C ATOM 0 H ALA B 38 2.072 -6.434 1.784 1.00 0.00 H new ATOM 0 HA ALA B 38 3.101 -3.678 1.377 1.00 0.00 H new ATOM 0 HB1 ALA B 38 1.633 -3.097 3.280 1.00 0.00 H new ATOM 0 HB2 ALA B 38 0.685 -3.747 1.921 1.00 0.00 H new ATOM 0 HB3 ALA B 38 1.034 -4.772 3.334 1.00 0.00 H new ATOM 1268 N GLN B 39 4.678 -3.902 3.383 1.00 0.00 N ATOM 1269 CA GLN B 39 5.714 -4.126 4.389 1.00 0.00 C ATOM 1270 C GLN B 39 6.207 -2.807 4.966 1.00 0.00 C ATOM 1271 O GLN B 39 6.085 -1.760 4.339 1.00 0.00 O ATOM 1272 CB GLN B 39 6.894 -4.910 3.788 1.00 0.00 C ATOM 1273 CG GLN B 39 7.434 -4.325 2.471 1.00 0.00 C ATOM 1274 CD GLN B 39 8.602 -5.150 1.946 1.00 0.00 C ATOM 1275 OE1 GLN B 39 8.469 -6.348 1.694 1.00 0.00 O ATOM 1276 NE2 GLN B 39 9.766 -4.555 1.795 1.00 0.00 N ATOM 0 H GLN B 39 4.725 -2.984 2.940 1.00 0.00 H new ATOM 0 HA GLN B 39 5.274 -4.714 5.195 1.00 0.00 H new ATOM 0 HB2 GLN B 39 7.703 -4.942 4.517 1.00 0.00 H new ATOM 0 HB3 GLN B 39 6.581 -5.939 3.614 1.00 0.00 H new ATOM 0 HG2 GLN B 39 6.638 -4.300 1.727 1.00 0.00 H new ATOM 0 HG3 GLN B 39 7.754 -3.295 2.630 1.00 0.00 H new ATOM 0 HE21 GLN B 39 9.863 -3.562 2.007 1.00 0.00 H new ATOM 0 HE22 GLN B 39 10.572 -5.087 1.466 1.00 0.00 H new ATOM 1285 N TYR B 40 6.851 -2.871 6.125 1.00 0.00 N ATOM 1286 CA TYR B 40 7.401 -1.719 6.833 1.00 0.00 C ATOM 1287 C TYR B 40 8.924 -1.621 6.624 1.00 0.00 C ATOM 1288 O TYR B 40 9.647 -0.990 7.397 1.00 0.00 O ATOM 1289 CB TYR B 40 6.981 -1.831 8.302 1.00 0.00 C ATOM 1290 CG TYR B 40 5.472 -1.827 8.519 1.00 0.00 C ATOM 1291 CD1 TYR B 40 4.718 -0.636 8.441 1.00 0.00 C ATOM 1292 CD2 TYR B 40 4.814 -3.031 8.818 1.00 0.00 C ATOM 1293 CE1 TYR B 40 3.334 -0.635 8.699 1.00 0.00 C ATOM 1294 CE2 TYR B 40 3.435 -3.038 9.072 1.00 0.00 C ATOM 1295 CZ TYR B 40 2.686 -1.844 9.027 1.00 0.00 C ATOM 1296 OH TYR B 40 1.365 -1.886 9.367 1.00 0.00 O ATOM 0 H TYR B 40 7.010 -3.752 6.614 1.00 0.00 H new ATOM 0 HA TYR B 40 7.005 -0.784 6.437 1.00 0.00 H new ATOM 0 HB2 TYR B 40 7.395 -2.749 8.718 1.00 0.00 H new ATOM 0 HB3 TYR B 40 7.420 -1.003 8.859 1.00 0.00 H new ATOM 0 HD1 TYR B 40 5.211 0.289 8.179 1.00 0.00 H new ATOM 0 HD2 TYR B 40 5.372 -3.955 8.852 1.00 0.00 H new ATOM 0 HE1 TYR B 40 2.772 0.286 8.646 1.00 0.00 H new ATOM 0 HE2 TYR B 40 2.940 -3.969 9.305 1.00 0.00 H new ATOM 0 HH TYR B 40 0.821 -1.605 8.602 1.00 0.00 H new ATOM 1306 N ARG B 41 9.464 -2.274 5.590 1.00 0.00 N ATOM 1307 CA ARG B 41 10.876 -2.305 5.239 1.00 0.00 C ATOM 1308 C ARG B 41 11.058 -1.867 3.793 1.00 0.00 C ATOM 1309 O ARG B 41 10.145 -2.039 2.984 1.00 0.00 O ATOM 1310 CB ARG B 41 11.401 -3.729 5.463 1.00 0.00 C ATOM 1311 CG ARG B 41 11.368 -4.131 6.948 1.00 0.00 C ATOM 1312 CD ARG B 41 12.382 -3.318 7.762 1.00 0.00 C ATOM 1313 NE ARG B 41 11.771 -2.438 8.776 1.00 0.00 N ATOM 1314 CZ ARG B 41 12.307 -2.129 9.967 1.00 0.00 C ATOM 1315 NH1 ARG B 41 13.516 -2.547 10.321 1.00 0.00 N ATOM 1316 NH2 ARG B 41 11.638 -1.369 10.820 1.00 0.00 N ATOM 0 H ARG B 41 8.893 -2.822 4.946 1.00 0.00 H new ATOM 0 HA ARG B 41 11.442 -1.616 5.866 1.00 0.00 H new ATOM 0 HB2 ARG B 41 10.801 -4.431 4.884 1.00 0.00 H new ATOM 0 HB3 ARG B 41 12.423 -3.801 5.091 1.00 0.00 H new ATOM 0 HG2 ARG B 41 10.366 -3.974 7.348 1.00 0.00 H new ATOM 0 HG3 ARG B 41 11.588 -5.194 7.045 1.00 0.00 H new ATOM 0 HD2 ARG B 41 13.068 -4.005 8.258 1.00 0.00 H new ATOM 0 HD3 ARG B 41 12.977 -2.711 7.080 1.00 0.00 H new ATOM 0 HE ARG B 41 10.863 -2.029 8.553 1.00 0.00 H new ATOM 0 HH11 ARG B 41 14.065 -3.120 9.680 1.00 0.00 H new ATOM 0 HH12 ARG B 41 13.896 -2.295 11.234 1.00 0.00 H new ATOM 0 HH21 ARG B 41 10.713 -1.017 10.573 1.00 0.00 H new ATOM 0 HH22 ARG B 41 12.047 -1.136 11.725 1.00 0.00 H new ATOM 1330 N HIS B 42 12.223 -1.306 3.483 1.00 0.00 N ATOM 1331 CA HIS B 42 12.569 -0.824 2.150 1.00 0.00 C ATOM 1332 C HIS B 42 12.701 -2.019 1.186 1.00 0.00 C ATOM 1333 O HIS B 42 13.147 -3.089 1.616 1.00 0.00 O ATOM 1334 CB HIS B 42 13.890 -0.042 2.248 1.00 0.00 C ATOM 1335 CG HIS B 42 13.960 1.202 1.399 1.00 0.00 C ATOM 1336 ND1 HIS B 42 14.621 1.308 0.177 1.00 0.00 N ATOM 1337 CD2 HIS B 42 13.475 2.427 1.753 1.00 0.00 C ATOM 1338 CE1 HIS B 42 14.505 2.597 -0.187 1.00 0.00 C ATOM 1339 NE2 HIS B 42 13.829 3.293 0.743 1.00 0.00 N ATOM 0 H HIS B 42 12.968 -1.171 4.166 1.00 0.00 H new ATOM 0 HA HIS B 42 11.791 -0.166 1.763 1.00 0.00 H new ATOM 0 HB2 HIS B 42 14.053 0.237 3.289 1.00 0.00 H new ATOM 0 HB3 HIS B 42 14.708 -0.704 1.964 1.00 0.00 H new ATOM 0 HD2 HIS B 42 12.922 2.670 2.649 1.00 0.00 H new ATOM 0 HE1 HIS B 42 14.900 3.015 -1.101 1.00 0.00 H new ATOM 0 HE2 HIS B 42 13.615 4.290 0.707 1.00 0.00 H new ATOM 1347 N PRO B 43 12.370 -1.868 -0.107 1.00 0.00 N ATOM 1348 CA PRO B 43 12.456 -2.943 -1.092 1.00 0.00 C ATOM 1349 C PRO B 43 13.877 -3.370 -1.462 1.00 0.00 C ATOM 1350 O PRO B 43 14.854 -2.664 -1.190 1.00 0.00 O ATOM 1351 CB PRO B 43 11.728 -2.411 -2.314 1.00 0.00 C ATOM 1352 CG PRO B 43 11.866 -0.904 -2.224 1.00 0.00 C ATOM 1353 CD PRO B 43 11.825 -0.667 -0.719 1.00 0.00 C ATOM 0 HA PRO B 43 12.017 -3.849 -0.674 1.00 0.00 H new ATOM 0 HB2 PRO B 43 12.169 -2.794 -3.234 1.00 0.00 H new ATOM 0 HB3 PRO B 43 10.681 -2.713 -2.313 1.00 0.00 H new ATOM 0 HG2 PRO B 43 12.798 -0.553 -2.666 1.00 0.00 H new ATOM 0 HG3 PRO B 43 11.055 -0.389 -2.740 1.00 0.00 H new ATOM 0 HD2 PRO B 43 12.412 0.210 -0.446 1.00 0.00 H new ATOM 0 HD3 PRO B 43 10.805 -0.486 -0.381 1.00 0.00 H new