USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 273 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 29 CYS SG : rot 92:sc= 1.22 USER MOD Set 1.2: A 32 CYS SG : rot -53:sc= -0.195 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -4.49! C(o=-5.2!,f=-8!) USER MOD Set 1.4: A 54 CYS SG : rot 174:sc= -1.78 USER MOD Set 2.1: A 43 GLN : amide:sc= -3.72! C(o=-5.1!,f=-7.6!) USER MOD Set 2.2: A 44 HIS : no HD1:sc= -1.38 K(o=-5.1,f=-2.8) USER MOD Set 3.1: A 18 CYS SG : rot 10:sc= -0.617 USER MOD Set 3.2: A 20 ASN : amide:sc= -0.107 X(o=-1.1,f=-0.91) USER MOD Set 3.3: A 21 CYS SG : rot 126:sc= 0.725 USER MOD Set 3.4: A 38 CYS SG : rot -54:sc= 0.612 USER MOD Set 3.5: A 42 CYS SG : rot -152:sc= -1.73! USER MOD Single : A 24 LYS NZ :NH3+ -157:sc= -0.0471 (180deg=-0.369) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -24:sc= -0.0719! USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.667 X(o=-0.67,f=-0.43) USER MOD Single : A 34 THR OG1 : rot 55:sc=0.000114 USER MOD Single : A 37 TYR OH : rot 11:sc= -0.0934 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 149:sc= -0.149 (180deg=-1.59!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HE2:sc= -2.15 K(o=-2.2,f=-4.6) USER MOD Single : A 52 HIS : no HD1:sc= -5.29! C(o=-5.3!,f=-4.7!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 18 5.420 5.270 6.959 1.00 0.00 N ATOM 209 CA CYS A 18 5.285 3.819 6.971 1.00 0.00 C ATOM 210 C CYS A 18 4.321 3.371 8.065 1.00 0.00 C ATOM 211 O CYS A 18 4.519 3.671 9.242 1.00 0.00 O ATOM 212 CB CYS A 18 6.651 3.161 7.179 1.00 0.00 C ATOM 213 SG CYS A 18 6.588 1.345 7.316 1.00 0.00 S ATOM 0 HA CYS A 18 4.882 3.509 6.007 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.302 3.430 6.347 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.104 3.567 8.083 1.00 0.00 H new ATOM 0 HG CYS A 18 5.398 0.927 7.000 1.00 0.00 H new ATOM 218 N TRP A 19 3.278 2.651 7.667 1.00 0.00 N ATOM 219 CA TRP A 19 2.282 2.161 8.614 1.00 0.00 C ATOM 220 C TRP A 19 2.926 1.265 9.666 1.00 0.00 C ATOM 221 O TRP A 19 2.591 1.340 10.847 1.00 0.00 O ATOM 222 CB TRP A 19 1.182 1.395 7.878 1.00 0.00 C ATOM 223 CG TRP A 19 0.256 2.283 7.102 1.00 0.00 C ATOM 224 CD1 TRP A 19 0.549 3.506 6.568 1.00 0.00 C ATOM 225 CD2 TRP A 19 -1.112 2.019 6.777 1.00 0.00 C ATOM 226 NE1 TRP A 19 -0.555 4.017 5.930 1.00 0.00 N ATOM 227 CE2 TRP A 19 -1.587 3.123 6.043 1.00 0.00 C ATOM 228 CE3 TRP A 19 -1.983 0.955 7.031 1.00 0.00 C ATOM 229 CZ2 TRP A 19 -2.893 3.193 5.564 1.00 0.00 C ATOM 230 CZ3 TRP A 19 -3.278 1.026 6.556 1.00 0.00 C ATOM 231 CH2 TRP A 19 -3.723 2.138 5.828 1.00 0.00 C ATOM 0 H TRP A 19 3.100 2.394 6.696 1.00 0.00 H new ATOM 0 HA TRP A 19 1.841 3.021 9.117 1.00 0.00 H new ATOM 0 HB2 TRP A 19 1.642 0.678 7.197 1.00 0.00 H new ATOM 0 HB3 TRP A 19 0.602 0.821 8.601 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.508 3.999 6.637 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -0.599 4.916 5.450 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -1.649 0.093 7.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.238 4.050 5.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.959 0.211 6.749 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.741 2.162 5.468 1.00 0.00 H new ATOM 242 N ASN A 20 3.852 0.418 9.229 1.00 0.00 N ATOM 243 CA ASN A 20 4.543 -0.493 10.135 1.00 0.00 C ATOM 244 C ASN A 20 5.426 0.276 11.111 1.00 0.00 C ATOM 245 O ASN A 20 5.086 0.430 12.285 1.00 0.00 O ATOM 246 CB ASN A 20 5.389 -1.490 9.340 1.00 0.00 C ATOM 247 CG ASN A 20 6.066 -2.513 10.232 1.00 0.00 C ATOM 248 OD1 ASN A 20 5.403 -3.315 10.890 1.00 0.00 O ATOM 249 ND2 ASN A 20 7.393 -2.489 10.258 1.00 0.00 N ATOM 0 H ASN A 20 4.141 0.343 8.254 1.00 0.00 H new ATOM 0 HA ASN A 20 3.791 -1.038 10.706 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.756 -2.004 8.617 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.146 -0.949 8.773 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.904 -3.153 10.840 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.902 -1.807 9.696 1.00 0.00 H new ATOM 256 N CYS A 21 6.562 0.759 10.619 1.00 0.00 N ATOM 257 CA CYS A 21 7.495 1.514 11.447 1.00 0.00 C ATOM 258 C CYS A 21 6.897 2.857 11.855 1.00 0.00 C ATOM 259 O CYS A 21 6.551 3.067 13.017 1.00 0.00 O ATOM 260 CB CYS A 21 8.810 1.735 10.697 1.00 0.00 C ATOM 261 SG CYS A 21 9.438 0.254 9.842 1.00 0.00 S ATOM 0 H CYS A 21 6.859 0.641 9.650 1.00 0.00 H new ATOM 0 HA CYS A 21 7.692 0.935 12.350 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.669 2.531 9.966 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.565 2.081 11.403 1.00 0.00 H new ATOM 0 HG CYS A 21 9.655 0.534 8.591 1.00 0.00 H new ATOM 266 N GLY A 22 6.779 3.764 10.890 1.00 0.00 N ATOM 267 CA GLY A 22 6.223 5.075 11.169 1.00 0.00 C ATOM 268 C GLY A 22 7.173 6.198 10.802 1.00 0.00 C ATOM 269 O GLY A 22 6.741 7.305 10.479 1.00 0.00 O ATOM 0 H GLY A 22 7.058 3.614 9.921 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.291 5.196 10.616 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.976 5.144 12.228 1.00 0.00 H new ATOM 273 N ARG A 23 8.470 5.914 10.853 1.00 0.00 N ATOM 274 CA ARG A 23 9.484 6.909 10.526 1.00 0.00 C ATOM 275 C ARG A 23 9.207 7.540 9.165 1.00 0.00 C ATOM 276 O ARG A 23 8.855 8.716 9.074 1.00 0.00 O ATOM 277 CB ARG A 23 10.875 6.272 10.532 1.00 0.00 C ATOM 278 CG ARG A 23 11.983 7.233 10.931 1.00 0.00 C ATOM 279 CD ARG A 23 13.280 6.496 11.225 1.00 0.00 C ATOM 280 NE ARG A 23 13.994 6.137 10.003 1.00 0.00 N ATOM 281 CZ ARG A 23 14.901 5.168 9.939 1.00 0.00 C ATOM 282 NH1 ARG A 23 15.202 4.465 11.022 1.00 0.00 N ATOM 283 NH2 ARG A 23 15.508 4.901 8.790 1.00 0.00 N ATOM 0 H ARG A 23 8.844 5.003 11.118 1.00 0.00 H new ATOM 0 HA ARG A 23 9.447 7.691 11.284 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.875 5.426 11.219 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.089 5.877 9.539 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.146 7.954 10.130 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.677 7.798 11.811 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.919 7.122 11.848 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.063 5.594 11.796 1.00 0.00 H new ATOM 0 HE ARG A 23 13.785 6.659 9.152 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.737 4.667 11.907 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.899 3.722 10.970 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.279 5.440 7.955 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.204 4.157 8.742 1.00 0.00 H new ATOM 297 N LYS A 24 9.370 6.751 8.109 1.00 0.00 N ATOM 298 CA LYS A 24 9.137 7.230 6.752 1.00 0.00 C ATOM 299 C LYS A 24 8.723 6.085 5.833 1.00 0.00 C ATOM 300 O LYS A 24 9.100 4.934 6.052 1.00 0.00 O ATOM 301 CB LYS A 24 10.396 7.907 6.205 1.00 0.00 C ATOM 302 CG LYS A 24 10.116 8.913 5.102 1.00 0.00 C ATOM 303 CD LYS A 24 11.381 9.271 4.340 1.00 0.00 C ATOM 304 CE LYS A 24 12.120 10.426 4.999 1.00 0.00 C ATOM 305 NZ LYS A 24 11.368 11.706 4.880 1.00 0.00 N ATOM 0 H LYS A 24 9.663 5.776 8.167 1.00 0.00 H new ATOM 0 HA LYS A 24 8.325 7.957 6.785 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.912 8.411 7.022 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.073 7.142 5.824 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.379 8.502 4.412 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.682 9.815 5.533 1.00 0.00 H new ATOM 0 HD2 LYS A 24 12.035 8.401 4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.126 9.538 3.315 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.285 10.198 6.052 1.00 0.00 H new ATOM 0 HE3 LYS A 24 13.102 10.538 4.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.027 12.505 4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.899 11.748 3.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.652 11.759 5.632 1.00 0.00 H new ATOM 319 N ALA A 25 7.947 6.409 4.804 1.00 0.00 N ATOM 320 CA ALA A 25 7.486 5.408 3.850 1.00 0.00 C ATOM 321 C ALA A 25 7.995 5.711 2.445 1.00 0.00 C ATOM 322 O ALA A 25 7.939 6.852 1.988 1.00 0.00 O ATOM 323 CB ALA A 25 5.966 5.332 3.858 1.00 0.00 C ATOM 0 H ALA A 25 7.624 7.357 4.610 1.00 0.00 H new ATOM 0 HA ALA A 25 7.889 4.442 4.153 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.635 4.581 3.141 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.621 5.059 4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.552 6.302 3.584 1.00 0.00 H new ATOM 329 N SER A 26 8.492 4.683 1.766 1.00 0.00 N ATOM 330 CA SER A 26 9.016 4.841 0.414 1.00 0.00 C ATOM 331 C SER A 26 8.139 4.110 -0.597 1.00 0.00 C ATOM 332 O SER A 26 7.956 4.571 -1.723 1.00 0.00 O ATOM 333 CB SER A 26 10.451 4.315 0.336 1.00 0.00 C ATOM 334 OG SER A 26 10.893 4.239 -1.008 1.00 0.00 O ATOM 0 H SER A 26 8.543 3.731 2.129 1.00 0.00 H new ATOM 0 HA SER A 26 9.012 5.904 0.171 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.113 4.969 0.904 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.506 3.329 0.797 1.00 0.00 H new ATOM 0 HG SER A 26 11.813 3.902 -1.031 1.00 0.00 H new ATOM 340 N GLU A 27 7.599 2.966 -0.186 1.00 0.00 N ATOM 341 CA GLU A 27 6.742 2.170 -1.056 1.00 0.00 C ATOM 342 C GLU A 27 5.282 2.274 -0.624 1.00 0.00 C ATOM 343 O GLU A 27 4.942 3.040 0.278 1.00 0.00 O ATOM 344 CB GLU A 27 7.186 0.706 -1.046 1.00 0.00 C ATOM 345 CG GLU A 27 8.224 0.377 -2.106 1.00 0.00 C ATOM 346 CD GLU A 27 7.628 0.284 -3.497 1.00 0.00 C ATOM 347 OE1 GLU A 27 6.703 1.066 -3.801 1.00 0.00 O ATOM 348 OE2 GLU A 27 8.087 -0.572 -4.282 1.00 0.00 O ATOM 0 H GLU A 27 7.740 2.571 0.744 1.00 0.00 H new ATOM 0 HA GLU A 27 6.832 2.562 -2.069 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.593 0.465 -0.064 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.314 0.070 -1.194 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.001 1.142 -2.098 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.705 -0.569 -1.857 1.00 0.00 H new ATOM 355 N THR A 28 4.422 1.497 -1.275 1.00 0.00 N ATOM 356 CA THR A 28 2.999 1.501 -0.960 1.00 0.00 C ATOM 357 C THR A 28 2.320 0.232 -1.463 1.00 0.00 C ATOM 358 O THR A 28 2.639 -0.269 -2.542 1.00 0.00 O ATOM 359 CB THR A 28 2.292 2.724 -1.574 1.00 0.00 C ATOM 360 OG1 THR A 28 3.053 3.910 -1.317 1.00 0.00 O ATOM 361 CG2 THR A 28 0.890 2.882 -1.003 1.00 0.00 C ATOM 0 H THR A 28 4.686 0.857 -2.024 1.00 0.00 H new ATOM 0 HA THR A 28 2.916 1.548 0.126 1.00 0.00 H new ATOM 0 HB THR A 28 2.214 2.568 -2.650 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.618 3.772 -0.528 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.410 3.752 -1.451 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.304 1.990 -1.225 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.950 3.017 0.077 1.00 0.00 H new ATOM 369 N CYS A 29 1.383 -0.284 -0.675 1.00 0.00 N ATOM 370 CA CYS A 29 0.659 -1.496 -1.040 1.00 0.00 C ATOM 371 C CYS A 29 0.274 -1.476 -2.516 1.00 0.00 C ATOM 372 O CYS A 29 -0.440 -0.582 -2.971 1.00 0.00 O ATOM 373 CB CYS A 29 -0.596 -1.644 -0.177 1.00 0.00 C ATOM 374 SG CYS A 29 -1.718 -2.973 -0.718 1.00 0.00 S ATOM 0 H CYS A 29 1.107 0.118 0.221 1.00 0.00 H new ATOM 0 HA CYS A 29 1.316 -2.348 -0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.295 -1.834 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.140 -0.700 -0.181 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.422 -4.073 -0.091 1.00 0.00 H new ATOM 379 N SER A 30 0.752 -2.468 -3.260 1.00 0.00 N ATOM 380 CA SER A 30 0.461 -2.564 -4.686 1.00 0.00 C ATOM 381 C SER A 30 -0.901 -3.209 -4.921 1.00 0.00 C ATOM 382 O SER A 30 -1.109 -3.902 -5.916 1.00 0.00 O ATOM 383 CB SER A 30 1.550 -3.370 -5.397 1.00 0.00 C ATOM 384 OG SER A 30 1.649 -3.000 -6.761 1.00 0.00 O ATOM 0 H SER A 30 1.343 -3.217 -2.899 1.00 0.00 H new ATOM 0 HA SER A 30 0.440 -1.554 -5.096 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.508 -3.208 -4.903 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.328 -4.434 -5.321 1.00 0.00 H new ATOM 0 HG SER A 30 2.353 -3.528 -7.193 1.00 0.00 H new ATOM 390 N GLY A 31 -1.827 -2.975 -3.996 1.00 0.00 N ATOM 391 CA GLY A 31 -3.158 -3.540 -4.119 1.00 0.00 C ATOM 392 C GLY A 31 -4.248 -2.499 -3.952 1.00 0.00 C ATOM 393 O GLY A 31 -5.243 -2.509 -4.677 1.00 0.00 O ATOM 0 H GLY A 31 -1.679 -2.404 -3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.259 -4.014 -5.095 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.288 -4.321 -3.370 1.00 0.00 H new ATOM 397 N CYS A 32 -4.061 -1.599 -2.992 1.00 0.00 N ATOM 398 CA CYS A 32 -5.037 -0.548 -2.729 1.00 0.00 C ATOM 399 C CYS A 32 -4.378 0.828 -2.773 1.00 0.00 C ATOM 400 O CYS A 32 -5.059 1.852 -2.814 1.00 0.00 O ATOM 401 CB CYS A 32 -5.699 -0.766 -1.368 1.00 0.00 C ATOM 402 SG CYS A 32 -4.553 -0.646 0.044 1.00 0.00 S ATOM 0 H CYS A 32 -3.243 -1.577 -2.384 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.800 -0.592 -3.506 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.494 -0.031 -1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.169 -1.749 -1.358 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.538 -1.434 -0.153 1.00 0.00 H new ATOM 407 N ASN A 33 -3.049 0.842 -2.763 1.00 0.00 N ATOM 408 CA ASN A 33 -2.298 2.092 -2.801 1.00 0.00 C ATOM 409 C ASN A 33 -2.689 2.997 -1.636 1.00 0.00 C ATOM 410 O ASN A 33 -2.728 4.220 -1.771 1.00 0.00 O ATOM 411 CB ASN A 33 -2.539 2.816 -4.127 1.00 0.00 C ATOM 412 CG ASN A 33 -1.608 3.998 -4.317 1.00 0.00 C ATOM 413 OD1 ASN A 33 -0.404 3.829 -4.512 1.00 0.00 O ATOM 414 ND2 ASN A 33 -2.164 5.203 -4.262 1.00 0.00 N ATOM 0 H ASN A 33 -2.470 0.003 -2.729 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.238 1.853 -2.713 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.404 2.115 -4.951 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.572 3.161 -4.167 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.588 6.036 -4.384 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.167 5.295 -4.098 1.00 0.00 H new ATOM 421 N THR A 34 -2.977 2.387 -0.490 1.00 0.00 N ATOM 422 CA THR A 34 -3.365 3.136 0.698 1.00 0.00 C ATOM 423 C THR A 34 -2.351 2.949 1.821 1.00 0.00 C ATOM 424 O THR A 34 -1.940 3.913 2.465 1.00 0.00 O ATOM 425 CB THR A 34 -4.756 2.708 1.202 1.00 0.00 C ATOM 426 OG1 THR A 34 -5.758 3.081 0.249 1.00 0.00 O ATOM 427 CG2 THR A 34 -5.064 3.349 2.547 1.00 0.00 C ATOM 0 H THR A 34 -2.949 1.376 -0.360 1.00 0.00 H new ATOM 0 HA THR A 34 -3.397 4.187 0.412 1.00 0.00 H new ATOM 0 HB THR A 34 -4.757 1.625 1.325 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.528 2.712 -0.629 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.051 3.032 2.883 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.316 3.040 3.277 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.046 4.434 2.446 1.00 0.00 H new ATOM 435 N ALA A 35 -1.950 1.702 2.049 1.00 0.00 N ATOM 436 CA ALA A 35 -0.982 1.390 3.093 1.00 0.00 C ATOM 437 C ALA A 35 0.433 1.753 2.655 1.00 0.00 C ATOM 438 O ALA A 35 0.927 1.254 1.644 1.00 0.00 O ATOM 439 CB ALA A 35 -1.061 -0.084 3.462 1.00 0.00 C ATOM 0 H ALA A 35 -2.281 0.892 1.525 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.227 1.987 3.972 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.333 -0.303 4.243 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.063 -0.315 3.825 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.844 -0.691 2.583 1.00 0.00 H new ATOM 445 N ARG A 36 1.080 2.624 3.422 1.00 0.00 N ATOM 446 CA ARG A 36 2.438 3.055 3.111 1.00 0.00 C ATOM 447 C ARG A 36 3.463 2.175 3.820 1.00 0.00 C ATOM 448 O ARG A 36 3.167 1.565 4.848 1.00 0.00 O ATOM 449 CB ARG A 36 2.637 4.516 3.517 1.00 0.00 C ATOM 450 CG ARG A 36 1.743 5.486 2.761 1.00 0.00 C ATOM 451 CD ARG A 36 2.155 5.603 1.302 1.00 0.00 C ATOM 452 NE ARG A 36 3.208 6.597 1.110 1.00 0.00 N ATOM 453 CZ ARG A 36 2.973 7.896 0.962 1.00 0.00 C ATOM 454 NH1 ARG A 36 1.730 8.356 0.985 1.00 0.00 N ATOM 455 NH2 ARG A 36 3.984 8.739 0.791 1.00 0.00 N ATOM 0 H ARG A 36 0.686 3.045 4.263 1.00 0.00 H new ATOM 0 HA ARG A 36 2.585 2.960 2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.446 4.617 4.585 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.679 4.791 3.352 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.708 5.151 2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.789 6.468 3.233 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.502 4.634 0.944 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.287 5.873 0.700 1.00 0.00 H new ATOM 0 HE ARG A 36 4.176 6.276 1.088 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.950 7.712 1.117 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.553 9.354 0.871 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.942 8.389 0.773 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.803 9.736 0.677 1.00 0.00 H new ATOM 469 N TYR A 37 4.667 2.113 3.264 1.00 0.00 N ATOM 470 CA TYR A 37 5.736 1.305 3.841 1.00 0.00 C ATOM 471 C TYR A 37 7.104 1.875 3.481 1.00 0.00 C ATOM 472 O TYR A 37 7.277 2.489 2.427 1.00 0.00 O ATOM 473 CB TYR A 37 5.629 -0.141 3.355 1.00 0.00 C ATOM 474 CG TYR A 37 4.475 -0.902 3.969 1.00 0.00 C ATOM 475 CD1 TYR A 37 4.385 -1.075 5.345 1.00 0.00 C ATOM 476 CD2 TYR A 37 3.477 -1.450 3.173 1.00 0.00 C ATOM 477 CE1 TYR A 37 3.334 -1.770 5.910 1.00 0.00 C ATOM 478 CE2 TYR A 37 2.421 -2.145 3.730 1.00 0.00 C ATOM 479 CZ TYR A 37 2.354 -2.303 5.099 1.00 0.00 C ATOM 480 OH TYR A 37 1.305 -2.996 5.657 1.00 0.00 O ATOM 0 H TYR A 37 4.928 2.613 2.414 1.00 0.00 H new ATOM 0 HA TYR A 37 5.628 1.326 4.925 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.519 -0.144 2.271 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.559 -0.662 3.583 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.150 -0.659 5.983 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.528 -1.331 2.101 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.280 -1.896 6.981 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.652 -2.562 3.097 1.00 0.00 H new ATOM 0 HH TYR A 37 1.310 -2.870 6.629 1.00 0.00 H new ATOM 490 N CYS A 38 8.075 1.666 4.363 1.00 0.00 N ATOM 491 CA CYS A 38 9.430 2.157 4.141 1.00 0.00 C ATOM 492 C CYS A 38 10.144 1.323 3.081 1.00 0.00 C ATOM 493 O CYS A 38 11.308 1.565 2.766 1.00 0.00 O ATOM 494 CB CYS A 38 10.225 2.130 5.448 1.00 0.00 C ATOM 495 SG CYS A 38 10.290 0.494 6.246 1.00 0.00 S ATOM 0 H CYS A 38 7.949 1.159 5.239 1.00 0.00 H new ATOM 0 HA CYS A 38 9.364 3.185 3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.243 2.466 5.249 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.784 2.844 6.144 1.00 0.00 H new ATOM 0 HG CYS A 38 9.082 0.039 6.403 1.00 0.00 H new ATOM 500 N GLY A 39 9.436 0.340 2.534 1.00 0.00 N ATOM 501 CA GLY A 39 10.017 -0.515 1.515 1.00 0.00 C ATOM 502 C GLY A 39 9.183 -1.752 1.251 1.00 0.00 C ATOM 503 O GLY A 39 8.465 -2.225 2.132 1.00 0.00 O ATOM 0 H GLY A 39 8.470 0.120 2.778 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.125 0.050 0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.018 -0.815 1.825 1.00 0.00 H new ATOM 507 N SER A 40 9.275 -2.278 0.034 1.00 0.00 N ATOM 508 CA SER A 40 8.518 -3.465 -0.346 1.00 0.00 C ATOM 509 C SER A 40 8.624 -4.543 0.729 1.00 0.00 C ATOM 510 O SER A 40 7.646 -5.223 1.041 1.00 0.00 O ATOM 511 CB SER A 40 9.022 -4.011 -1.683 1.00 0.00 C ATOM 512 OG SER A 40 10.400 -4.334 -1.616 1.00 0.00 O ATOM 0 H SER A 40 9.867 -1.901 -0.706 1.00 0.00 H new ATOM 0 HA SER A 40 7.471 -3.181 -0.450 1.00 0.00 H new ATOM 0 HB2 SER A 40 8.450 -4.898 -1.956 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.856 -3.272 -2.467 1.00 0.00 H new ATOM 0 HG SER A 40 10.697 -4.682 -2.483 1.00 0.00 H new ATOM 518 N PHE A 41 9.818 -4.694 1.291 1.00 0.00 N ATOM 519 CA PHE A 41 10.054 -5.690 2.330 1.00 0.00 C ATOM 520 C PHE A 41 9.102 -5.485 3.505 1.00 0.00 C ATOM 521 O PHE A 41 8.440 -6.422 3.954 1.00 0.00 O ATOM 522 CB PHE A 41 11.503 -5.619 2.815 1.00 0.00 C ATOM 523 CG PHE A 41 11.927 -6.818 3.614 1.00 0.00 C ATOM 524 CD1 PHE A 41 11.293 -7.133 4.805 1.00 0.00 C ATOM 525 CD2 PHE A 41 12.961 -7.630 3.175 1.00 0.00 C ATOM 526 CE1 PHE A 41 11.680 -8.236 5.543 1.00 0.00 C ATOM 527 CE2 PHE A 41 13.352 -8.734 3.908 1.00 0.00 C ATOM 528 CZ PHE A 41 12.712 -9.037 5.094 1.00 0.00 C ATOM 0 H PHE A 41 10.638 -4.139 1.045 1.00 0.00 H new ATOM 0 HA PHE A 41 9.870 -6.676 1.902 1.00 0.00 H new ATOM 0 HB2 PHE A 41 12.162 -5.516 1.953 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.631 -4.723 3.423 1.00 0.00 H new ATOM 0 HD1 PHE A 41 10.487 -6.509 5.161 1.00 0.00 H new ATOM 0 HD2 PHE A 41 13.467 -7.397 2.250 1.00 0.00 H new ATOM 0 HE1 PHE A 41 11.176 -8.471 6.469 1.00 0.00 H new ATOM 0 HE2 PHE A 41 14.158 -9.360 3.554 1.00 0.00 H new ATOM 0 HZ PHE A 41 13.018 -9.898 5.669 1.00 0.00 H new ATOM 538 N CYS A 42 9.039 -4.253 4.000 1.00 0.00 N ATOM 539 CA CYS A 42 8.170 -3.924 5.123 1.00 0.00 C ATOM 540 C CYS A 42 6.706 -4.170 4.769 1.00 0.00 C ATOM 541 O CYS A 42 5.879 -4.419 5.646 1.00 0.00 O ATOM 542 CB CYS A 42 8.368 -2.464 5.537 1.00 0.00 C ATOM 543 SG CYS A 42 7.726 -2.068 7.195 1.00 0.00 S ATOM 0 H CYS A 42 9.580 -3.466 3.641 1.00 0.00 H new ATOM 0 HA CYS A 42 8.437 -4.571 5.958 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.432 -2.230 5.506 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.878 -1.821 4.806 1.00 0.00 H new ATOM 0 HG CYS A 42 7.380 -0.816 7.239 1.00 0.00 H new ATOM 548 N GLN A 43 6.395 -4.097 3.479 1.00 0.00 N ATOM 549 CA GLN A 43 5.031 -4.311 3.009 1.00 0.00 C ATOM 550 C GLN A 43 4.701 -5.799 2.956 1.00 0.00 C ATOM 551 O GLN A 43 3.692 -6.242 3.506 1.00 0.00 O ATOM 552 CB GLN A 43 4.841 -3.685 1.627 1.00 0.00 C ATOM 553 CG GLN A 43 3.465 -3.933 1.031 1.00 0.00 C ATOM 554 CD GLN A 43 3.433 -5.146 0.122 1.00 0.00 C ATOM 555 OE1 GLN A 43 4.351 -5.966 0.130 1.00 0.00 O ATOM 556 NE2 GLN A 43 2.372 -5.267 -0.667 1.00 0.00 N ATOM 0 H GLN A 43 7.068 -3.891 2.741 1.00 0.00 H new ATOM 0 HA GLN A 43 4.351 -3.831 3.713 1.00 0.00 H new ATOM 0 HB2 GLN A 43 5.009 -2.610 1.698 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.598 -4.082 0.950 1.00 0.00 H new ATOM 0 HG2 GLN A 43 2.743 -4.068 1.837 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.153 -3.053 0.468 1.00 0.00 H new ATOM 0 HE21 GLN A 43 1.634 -4.563 -0.641 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.295 -6.064 -1.299 1.00 0.00 H new ATOM 565 N HIS A 44 5.558 -6.567 2.290 1.00 0.00 N ATOM 566 CA HIS A 44 5.358 -8.006 2.165 1.00 0.00 C ATOM 567 C HIS A 44 5.098 -8.639 3.529 1.00 0.00 C ATOM 568 O HIS A 44 4.179 -9.444 3.687 1.00 0.00 O ATOM 569 CB HIS A 44 6.577 -8.658 1.512 1.00 0.00 C ATOM 570 CG HIS A 44 6.581 -8.557 0.017 1.00 0.00 C ATOM 571 ND1 HIS A 44 7.705 -8.781 -0.749 1.00 0.00 N ATOM 572 CD2 HIS A 44 5.589 -8.255 -0.852 1.00 0.00 C ATOM 573 CE1 HIS A 44 7.405 -8.620 -2.025 1.00 0.00 C ATOM 574 NE2 HIS A 44 6.126 -8.301 -2.115 1.00 0.00 N ATOM 0 H HIS A 44 6.397 -6.216 1.829 1.00 0.00 H new ATOM 0 HA HIS A 44 4.485 -8.172 1.534 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.481 -8.191 1.902 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.613 -9.709 1.797 1.00 0.00 H new ATOM 0 HD2 HIS A 44 4.565 -8.021 -0.599 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.089 -8.730 -2.854 1.00 0.00 H new ATOM 0 HE2 HIS A 44 5.620 -8.119 -2.982 1.00 0.00 H new ATOM 583 N LYS A 45 5.913 -8.272 4.511 1.00 0.00 N ATOM 584 CA LYS A 45 5.773 -8.802 5.862 1.00 0.00 C ATOM 585 C LYS A 45 4.493 -8.292 6.517 1.00 0.00 C ATOM 586 O LYS A 45 3.868 -8.995 7.311 1.00 0.00 O ATOM 587 CB LYS A 45 6.984 -8.413 6.714 1.00 0.00 C ATOM 588 CG LYS A 45 7.122 -6.916 6.926 1.00 0.00 C ATOM 589 CD LYS A 45 7.769 -6.600 8.264 1.00 0.00 C ATOM 590 CE LYS A 45 9.274 -6.815 8.220 1.00 0.00 C ATOM 591 NZ LYS A 45 10.001 -5.578 7.823 1.00 0.00 N ATOM 0 H LYS A 45 6.679 -7.608 4.397 1.00 0.00 H new ATOM 0 HA LYS A 45 5.718 -9.889 5.794 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.908 -8.903 7.684 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.889 -8.789 6.237 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.720 -6.487 6.122 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.139 -6.448 6.877 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.556 -5.567 8.537 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.333 -7.231 9.038 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.623 -7.142 9.200 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.506 -7.614 7.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.935 -5.563 8.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.120 -5.562 6.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.456 -4.744 8.122 1.00 0.00 H new ATOM 605 N ASP A 46 4.108 -7.066 6.177 1.00 0.00 N ATOM 606 CA ASP A 46 2.901 -6.463 6.730 1.00 0.00 C ATOM 607 C ASP A 46 1.745 -6.556 5.739 1.00 0.00 C ATOM 608 O ASP A 46 0.728 -5.878 5.892 1.00 0.00 O ATOM 609 CB ASP A 46 3.158 -5.001 7.097 1.00 0.00 C ATOM 610 CG ASP A 46 2.271 -4.524 8.229 1.00 0.00 C ATOM 611 OD1 ASP A 46 1.743 -5.379 8.970 1.00 0.00 O ATOM 612 OD2 ASP A 46 2.102 -3.294 8.374 1.00 0.00 O ATOM 0 H ASP A 46 4.614 -6.471 5.521 1.00 0.00 H new ATOM 0 HA ASP A 46 2.629 -7.013 7.631 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.203 -4.879 7.382 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.992 -4.375 6.220 1.00 0.00 H new ATOM 617 N TRP A 47 1.908 -7.398 4.725 1.00 0.00 N ATOM 618 CA TRP A 47 0.877 -7.579 3.709 1.00 0.00 C ATOM 619 C TRP A 47 -0.163 -8.597 4.163 1.00 0.00 C ATOM 620 O TRP A 47 -1.316 -8.248 4.415 1.00 0.00 O ATOM 621 CB TRP A 47 1.507 -8.029 2.390 1.00 0.00 C ATOM 622 CG TRP A 47 0.506 -8.543 1.399 1.00 0.00 C ATOM 623 CD1 TRP A 47 0.472 -9.789 0.841 1.00 0.00 C ATOM 624 CD2 TRP A 47 -0.603 -7.824 0.849 1.00 0.00 C ATOM 625 NE1 TRP A 47 -0.592 -9.887 -0.024 1.00 0.00 N ATOM 626 CE2 TRP A 47 -1.267 -8.696 -0.036 1.00 0.00 C ATOM 627 CE3 TRP A 47 -1.101 -6.529 1.019 1.00 0.00 C ATOM 628 CZ2 TRP A 47 -2.401 -8.313 -0.747 1.00 0.00 C ATOM 629 CZ3 TRP A 47 -2.226 -6.150 0.312 1.00 0.00 C ATOM 630 CH2 TRP A 47 -2.867 -7.039 -0.561 1.00 0.00 C ATOM 0 H TRP A 47 2.744 -7.966 4.584 1.00 0.00 H new ATOM 0 HA TRP A 47 0.378 -6.622 3.558 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.047 -7.191 1.949 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.240 -8.809 2.593 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.177 -10.580 1.049 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.839 -10.713 -0.569 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.615 -5.837 1.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.896 -8.996 -1.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.618 -5.151 0.434 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.746 -6.713 -1.098 1.00 0.00 H new ATOM 641 N GLU A 48 0.252 -9.855 4.266 1.00 0.00 N ATOM 642 CA GLU A 48 -0.646 -10.923 4.690 1.00 0.00 C ATOM 643 C GLU A 48 -1.570 -10.445 5.806 1.00 0.00 C ATOM 644 O GLU A 48 -2.665 -10.978 5.993 1.00 0.00 O ATOM 645 CB GLU A 48 0.156 -12.137 5.162 1.00 0.00 C ATOM 646 CG GLU A 48 1.100 -11.834 6.313 1.00 0.00 C ATOM 647 CD GLU A 48 1.728 -13.084 6.898 1.00 0.00 C ATOM 648 OE1 GLU A 48 2.795 -13.501 6.401 1.00 0.00 O ATOM 649 OE2 GLU A 48 1.151 -13.645 7.853 1.00 0.00 O ATOM 0 H GLU A 48 1.204 -10.160 4.062 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.256 -11.211 3.834 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.536 -12.922 5.468 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.733 -12.529 4.324 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.887 -11.165 5.966 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.555 -11.306 7.095 1.00 0.00 H new ATOM 656 N LYS A 49 -1.122 -9.438 6.547 1.00 0.00 N ATOM 657 CA LYS A 49 -1.906 -8.886 7.645 1.00 0.00 C ATOM 658 C LYS A 49 -2.754 -7.710 7.171 1.00 0.00 C ATOM 659 O LYS A 49 -3.929 -7.596 7.525 1.00 0.00 O ATOM 660 CB LYS A 49 -0.986 -8.439 8.783 1.00 0.00 C ATOM 661 CG LYS A 49 -0.090 -9.545 9.311 1.00 0.00 C ATOM 662 CD LYS A 49 0.382 -9.253 10.726 1.00 0.00 C ATOM 663 CE LYS A 49 1.648 -8.410 10.729 1.00 0.00 C ATOM 664 NZ LYS A 49 2.022 -7.975 12.103 1.00 0.00 N ATOM 0 H LYS A 49 -0.218 -8.987 6.407 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.572 -9.668 8.011 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.364 -7.615 8.434 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.595 -8.054 9.601 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.631 -10.491 9.295 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.773 -9.660 8.655 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.404 -8.732 11.273 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.567 -10.191 11.250 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.467 -8.983 10.294 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.502 -7.533 10.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.890 -7.403 12.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.252 -7.407 12.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.186 -8.811 12.699 1.00 0.00 H new ATOM 678 N HIS A 50 -2.153 -6.838 6.368 1.00 0.00 N ATOM 679 CA HIS A 50 -2.854 -5.672 5.844 1.00 0.00 C ATOM 680 C HIS A 50 -3.957 -6.091 4.877 1.00 0.00 C ATOM 681 O HIS A 50 -5.103 -5.655 4.999 1.00 0.00 O ATOM 682 CB HIS A 50 -1.873 -4.734 5.141 1.00 0.00 C ATOM 683 CG HIS A 50 -2.538 -3.726 4.254 1.00 0.00 C ATOM 684 ND1 HIS A 50 -3.260 -2.657 4.740 1.00 0.00 N ATOM 685 CD2 HIS A 50 -2.585 -3.628 2.905 1.00 0.00 C ATOM 686 CE1 HIS A 50 -3.725 -1.946 3.728 1.00 0.00 C ATOM 687 NE2 HIS A 50 -3.329 -2.514 2.604 1.00 0.00 N ATOM 0 H HIS A 50 -1.182 -6.917 6.066 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.310 -5.146 6.683 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.282 -4.211 5.892 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.179 -5.327 4.546 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.123 -4.301 2.197 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.327 -1.052 3.807 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.541 -2.179 1.664 1.00 0.00 H new ATOM 696 N HIS A 51 -3.605 -6.938 3.915 1.00 0.00 N ATOM 697 CA HIS A 51 -4.565 -7.416 2.927 1.00 0.00 C ATOM 698 C HIS A 51 -5.881 -7.808 3.593 1.00 0.00 C ATOM 699 O HIS A 51 -6.924 -7.868 2.942 1.00 0.00 O ATOM 700 CB HIS A 51 -3.991 -8.609 2.162 1.00 0.00 C ATOM 701 CG HIS A 51 -5.037 -9.469 1.522 1.00 0.00 C ATOM 702 ND1 HIS A 51 -5.986 -8.976 0.651 1.00 0.00 N ATOM 703 CD2 HIS A 51 -5.279 -10.797 1.628 1.00 0.00 C ATOM 704 CE1 HIS A 51 -6.768 -9.963 0.251 1.00 0.00 C ATOM 705 NE2 HIS A 51 -6.359 -11.079 0.828 1.00 0.00 N ATOM 0 H HIS A 51 -2.661 -7.308 3.799 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.761 -6.605 2.225 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.312 -8.244 1.392 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.400 -9.218 2.846 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -6.071 -8.002 0.361 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.726 -11.503 2.230 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.600 -9.873 -0.432 1.00 0.00 H new ATOM 714 N HIS A 52 -5.823 -8.075 4.894 1.00 0.00 N ATOM 715 CA HIS A 52 -7.010 -8.462 5.648 1.00 0.00 C ATOM 716 C HIS A 52 -8.038 -7.334 5.659 1.00 0.00 C ATOM 717 O HIS A 52 -9.147 -7.498 6.169 1.00 0.00 O ATOM 718 CB HIS A 52 -6.631 -8.836 7.081 1.00 0.00 C ATOM 719 CG HIS A 52 -5.782 -10.066 7.174 1.00 0.00 C ATOM 720 ND1 HIS A 52 -5.813 -11.075 6.235 1.00 0.00 N ATOM 721 CD2 HIS A 52 -4.873 -10.446 8.102 1.00 0.00 C ATOM 722 CE1 HIS A 52 -4.962 -12.023 6.582 1.00 0.00 C ATOM 723 NE2 HIS A 52 -4.378 -11.666 7.711 1.00 0.00 N ATOM 0 H HIS A 52 -4.967 -8.030 5.448 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.453 -9.330 5.160 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.098 -8.001 7.537 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.541 -8.988 7.661 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.590 -9.893 8.985 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.775 -12.935 6.035 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.674 -12.208 8.211 1.00 0.00 H new ATOM 732 N ILE A 53 -7.662 -6.192 5.095 1.00 0.00 N ATOM 733 CA ILE A 53 -8.551 -5.038 5.040 1.00 0.00 C ATOM 734 C ILE A 53 -8.783 -4.590 3.601 1.00 0.00 C ATOM 735 O ILE A 53 -9.860 -4.103 3.256 1.00 0.00 O ATOM 736 CB ILE A 53 -7.989 -3.855 5.850 1.00 0.00 C ATOM 737 CG1 ILE A 53 -6.953 -3.090 5.024 1.00 0.00 C ATOM 738 CG2 ILE A 53 -7.377 -4.348 7.152 1.00 0.00 C ATOM 739 CD1 ILE A 53 -6.302 -1.950 5.776 1.00 0.00 C ATOM 0 H ILE A 53 -6.747 -6.041 4.669 1.00 0.00 H new ATOM 0 HA ILE A 53 -9.499 -5.350 5.478 1.00 0.00 H new ATOM 0 HB ILE A 53 -8.808 -3.176 6.090 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.180 -3.784 4.693 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.433 -2.696 4.128 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.984 -3.500 7.713 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -8.140 -4.853 7.744 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.568 -5.044 6.933 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.579 -1.453 5.129 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.065 -1.235 6.084 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.792 -2.340 6.657 1.00 0.00 H new ATOM 751 N CYS A 54 -7.765 -4.760 2.763 1.00 0.00 N ATOM 752 CA CYS A 54 -7.856 -4.375 1.360 1.00 0.00 C ATOM 753 C CYS A 54 -7.951 -5.607 0.463 1.00 0.00 C ATOM 754 O CYS A 54 -7.664 -6.724 0.893 1.00 0.00 O ATOM 755 CB CYS A 54 -6.644 -3.532 0.961 1.00 0.00 C ATOM 756 SG CYS A 54 -5.127 -4.500 0.674 1.00 0.00 S ATOM 0 H CYS A 54 -6.867 -5.162 3.032 1.00 0.00 H new ATOM 0 HA CYS A 54 -8.761 -3.782 1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.884 -2.976 0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -6.451 -2.798 1.744 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.195 -3.719 0.214 1.00 0.00 H new ATOM 761 N SER A 55 -8.356 -5.393 -0.785 1.00 0.00 N ATOM 762 CA SER A 55 -8.493 -6.485 -1.741 1.00 0.00 C ATOM 763 C SER A 55 -7.127 -7.047 -2.123 1.00 0.00 C ATOM 764 O SER A 55 -6.808 -8.196 -1.819 1.00 0.00 O ATOM 765 CB SER A 55 -9.227 -6.005 -2.994 1.00 0.00 C ATOM 766 OG SER A 55 -9.544 -7.091 -3.848 1.00 0.00 O ATOM 0 H SER A 55 -8.595 -4.474 -1.157 1.00 0.00 H new ATOM 0 HA SER A 55 -9.074 -7.277 -1.269 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.141 -5.485 -2.707 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.607 -5.286 -3.530 1.00 0.00 H new ATOM 0 HG SER A 55 -10.014 -6.757 -4.641 1.00 0.00 H new ATOM 772 N GLY A 56 -6.322 -6.227 -2.793 1.00 0.00 N ATOM 773 CA GLY A 56 -5.000 -6.658 -3.206 1.00 0.00 C ATOM 774 C GLY A 56 -4.871 -6.772 -4.712 1.00 0.00 C ATOM 775 O GLY A 56 -5.862 -6.774 -5.442 1.00 0.00 O ATOM 0 H GLY A 56 -6.563 -5.272 -3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.258 -5.952 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.778 -7.623 -2.751 1.00 0.00 H new ATOM 779 N PRO A 57 -3.625 -6.866 -5.198 1.00 0.00 N ATOM 780 CA PRO A 57 -3.340 -6.981 -6.631 1.00 0.00 C ATOM 781 C PRO A 57 -3.770 -8.329 -7.201 1.00 0.00 C ATOM 782 O PRO A 57 -3.550 -8.614 -8.378 1.00 0.00 O ATOM 783 CB PRO A 57 -1.819 -6.831 -6.704 1.00 0.00 C ATOM 784 CG PRO A 57 -1.330 -7.269 -5.367 1.00 0.00 C ATOM 785 CD PRO A 57 -2.396 -6.869 -4.385 1.00 0.00 C ATOM 0 HA PRO A 57 -3.884 -6.238 -7.215 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.398 -7.446 -7.500 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.532 -5.800 -6.912 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.164 -8.346 -5.346 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.379 -6.795 -5.125 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -2.464 -7.574 -3.556 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -2.197 -5.888 -3.953 1.00 0.00 H new