USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=16 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 84:sc= 0.885 USER MOD Set 1.2: A 32 CYS SG : rot -50:sc= 0.519 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -4.36! C(o=-5.2!,f=-8.2!) USER MOD Set 1.4: A 54 CYS SG : rot 175:sc= -2.22 USER MOD Set 2.1: A 18 CYS SG : rot -154:sc= -0.372 USER MOD Set 2.2: A 20 ASN : amide:sc= -0.0808 X(o=-0.96,f=-0.6) USER MOD Set 2.3: A 21 CYS SG : rot 126:sc= 0.645 USER MOD Set 2.4: A 38 CYS SG : rot -55:sc= 0.474 USER MOD Set 2.5: A 42 CYS SG : rot -152:sc= -1.62! USER MOD Set 2.6: A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -128:sc= -0.157 (180deg=-0.618) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.239 USER MOD Single : A 30 SER OG : rot -59:sc= 0.297 USER MOD Single : A 33 ASN : amide:sc= -0.597 X(o=-0.6,f=-0.9) USER MOD Single : A 34 THR OG1 : rot 56:sc= 0.0515 USER MOD Single : A 37 TYR OH : rot -114:sc= 0.636 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 44 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.0052) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HE2:sc= -2.21 K(o=-2.2,f=-3.6) USER MOD Single : A 52 HIS : no HD1:sc= -2.52 X(o=-2.5,f=-3!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 18 5.387 5.173 6.959 1.00 0.00 N ATOM 209 CA CYS A 18 5.247 3.722 6.931 1.00 0.00 C ATOM 210 C CYS A 18 4.287 3.246 8.017 1.00 0.00 C ATOM 211 O CYS A 18 4.509 3.486 9.204 1.00 0.00 O ATOM 212 CB CYS A 18 6.612 3.054 7.112 1.00 0.00 C ATOM 213 SG CYS A 18 6.539 1.238 7.243 1.00 0.00 S ATOM 0 HA CYS A 18 4.837 3.440 5.961 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.250 3.322 6.270 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.084 3.454 8.009 1.00 0.00 H new ATOM 0 HG CYS A 18 7.567 0.810 7.913 1.00 0.00 H new ATOM 218 N TRP A 19 3.221 2.571 7.603 1.00 0.00 N ATOM 219 CA TRP A 19 2.227 2.062 8.541 1.00 0.00 C ATOM 220 C TRP A 19 2.874 1.148 9.576 1.00 0.00 C ATOM 221 O TRP A 19 2.595 1.253 10.770 1.00 0.00 O ATOM 222 CB TRP A 19 1.129 1.306 7.791 1.00 0.00 C ATOM 223 CG TRP A 19 0.193 2.206 7.043 1.00 0.00 C ATOM 224 CD1 TRP A 19 0.484 3.429 6.508 1.00 0.00 C ATOM 225 CD2 TRP A 19 -1.186 1.956 6.750 1.00 0.00 C ATOM 226 NE1 TRP A 19 -0.631 3.953 5.899 1.00 0.00 N ATOM 227 CE2 TRP A 19 -1.668 3.068 6.033 1.00 0.00 C ATOM 228 CE3 TRP A 19 -2.059 0.899 7.021 1.00 0.00 C ATOM 229 CZ2 TRP A 19 -2.985 3.152 5.587 1.00 0.00 C ATOM 230 CZ3 TRP A 19 -3.365 0.984 6.577 1.00 0.00 C ATOM 231 CH2 TRP A 19 -3.818 2.103 5.866 1.00 0.00 C ATOM 0 H TRP A 19 3.023 2.363 6.624 1.00 0.00 H new ATOM 0 HA TRP A 19 1.784 2.912 9.060 1.00 0.00 H new ATOM 0 HB2 TRP A 19 1.590 0.610 7.090 1.00 0.00 H new ATOM 0 HB3 TRP A 19 0.558 0.710 8.502 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.448 3.913 6.557 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -0.679 4.855 5.424 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -1.719 0.032 7.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.336 4.015 5.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -4.049 0.173 6.782 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.844 2.138 5.532 1.00 0.00 H new ATOM 242 N ASN A 20 3.739 0.253 9.111 1.00 0.00 N ATOM 243 CA ASN A 20 4.425 -0.679 9.998 1.00 0.00 C ATOM 244 C ASN A 20 5.289 0.068 11.010 1.00 0.00 C ATOM 245 O ASN A 20 4.936 0.178 12.184 1.00 0.00 O ATOM 246 CB ASN A 20 5.290 -1.646 9.187 1.00 0.00 C ATOM 247 CG ASN A 20 5.972 -2.683 10.058 1.00 0.00 C ATOM 248 OD1 ASN A 20 5.312 -3.502 10.698 1.00 0.00 O ATOM 249 ND2 ASN A 20 7.299 -2.652 10.086 1.00 0.00 N ATOM 0 H ASN A 20 3.982 0.153 8.125 1.00 0.00 H new ATOM 0 HA ASN A 20 3.669 -1.247 10.541 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.669 -2.150 8.446 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.045 -1.082 8.640 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.813 -3.325 10.654 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.805 -1.955 9.539 1.00 0.00 H new ATOM 256 N CYS A 21 6.424 0.580 10.545 1.00 0.00 N ATOM 257 CA CYS A 21 7.340 1.318 11.407 1.00 0.00 C ATOM 258 C CYS A 21 6.733 2.653 11.830 1.00 0.00 C ATOM 259 O CYS A 21 6.349 2.835 12.984 1.00 0.00 O ATOM 260 CB CYS A 21 8.670 1.554 10.690 1.00 0.00 C ATOM 261 SG CYS A 21 9.318 0.088 9.823 1.00 0.00 S ATOM 0 H CYS A 21 6.731 0.497 9.576 1.00 0.00 H new ATOM 0 HA CYS A 21 7.518 0.721 12.301 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.544 2.362 9.970 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.409 1.888 11.418 1.00 0.00 H new ATOM 0 HG CYS A 21 9.555 0.388 8.580 1.00 0.00 H new ATOM 266 N GLY A 22 6.651 3.585 10.885 1.00 0.00 N ATOM 267 CA GLY A 22 6.090 4.891 11.177 1.00 0.00 C ATOM 268 C GLY A 22 7.046 6.019 10.846 1.00 0.00 C ATOM 269 O GLY A 22 6.620 7.131 10.532 1.00 0.00 O ATOM 0 H GLY A 22 6.963 3.459 9.922 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.168 5.022 10.610 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.825 4.941 12.233 1.00 0.00 H new ATOM 273 N ARG A 23 8.343 5.735 10.916 1.00 0.00 N ATOM 274 CA ARG A 23 9.361 6.736 10.624 1.00 0.00 C ATOM 275 C ARG A 23 9.103 7.396 9.272 1.00 0.00 C ATOM 276 O ARG A 23 8.754 8.574 9.201 1.00 0.00 O ATOM 277 CB ARG A 23 10.752 6.098 10.635 1.00 0.00 C ATOM 278 CG ARG A 23 11.218 5.678 12.019 1.00 0.00 C ATOM 279 CD ARG A 23 11.748 6.862 12.812 1.00 0.00 C ATOM 280 NE ARG A 23 12.643 6.445 13.888 1.00 0.00 N ATOM 281 CZ ARG A 23 13.492 7.265 14.497 1.00 0.00 C ATOM 282 NH1 ARG A 23 13.562 8.539 14.138 1.00 0.00 N ATOM 283 NH2 ARG A 23 14.274 6.810 15.468 1.00 0.00 N ATOM 0 H ARG A 23 8.713 4.820 11.172 1.00 0.00 H new ATOM 0 HA ARG A 23 9.314 7.502 11.398 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.747 5.225 9.982 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.470 6.804 10.218 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.390 5.219 12.559 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.998 4.922 11.928 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.278 7.539 12.142 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.911 7.420 13.232 1.00 0.00 H new ATOM 0 HE ARG A 23 12.615 5.471 14.188 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.963 8.892 13.392 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.215 9.166 14.608 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.223 5.830 15.747 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.926 7.440 15.935 1.00 0.00 H new ATOM 297 N LYS A 24 9.279 6.628 8.202 1.00 0.00 N ATOM 298 CA LYS A 24 9.065 7.136 6.852 1.00 0.00 C ATOM 299 C LYS A 24 8.614 6.019 5.916 1.00 0.00 C ATOM 300 O LYS A 24 8.849 4.840 6.182 1.00 0.00 O ATOM 301 CB LYS A 24 10.347 7.778 6.317 1.00 0.00 C ATOM 302 CG LYS A 24 10.097 8.897 5.322 1.00 0.00 C ATOM 303 CD LYS A 24 11.357 9.244 4.546 1.00 0.00 C ATOM 304 CE LYS A 24 11.040 10.079 3.314 1.00 0.00 C ATOM 305 NZ LYS A 24 10.168 9.345 2.355 1.00 0.00 N ATOM 0 H LYS A 24 9.569 5.651 8.244 1.00 0.00 H new ATOM 0 HA LYS A 24 8.279 7.890 6.895 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.924 8.170 7.155 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.957 7.010 5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.311 8.599 4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.738 9.781 5.849 1.00 0.00 H new ATOM 0 HD2 LYS A 24 12.044 9.792 5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.864 8.327 4.245 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.548 11.003 3.618 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.969 10.361 2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.598 9.367 1.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.065 8.358 2.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.232 9.797 2.321 1.00 0.00 H new ATOM 319 N ALA A 25 7.967 6.398 4.819 1.00 0.00 N ATOM 320 CA ALA A 25 7.487 5.428 3.842 1.00 0.00 C ATOM 321 C ALA A 25 8.017 5.746 2.447 1.00 0.00 C ATOM 322 O ALA A 25 7.947 6.887 1.991 1.00 0.00 O ATOM 323 CB ALA A 25 5.966 5.395 3.835 1.00 0.00 C ATOM 0 H ALA A 25 7.763 7.369 4.584 1.00 0.00 H new ATOM 0 HA ALA A 25 7.860 4.445 4.129 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.621 4.667 3.101 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.604 5.113 4.824 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.582 6.381 3.575 1.00 0.00 H new ATOM 329 N SER A 26 8.548 4.729 1.776 1.00 0.00 N ATOM 330 CA SER A 26 9.094 4.901 0.434 1.00 0.00 C ATOM 331 C SER A 26 8.234 4.181 -0.599 1.00 0.00 C ATOM 332 O SER A 26 8.122 4.621 -1.743 1.00 0.00 O ATOM 333 CB SER A 26 10.530 4.376 0.374 1.00 0.00 C ATOM 334 OG SER A 26 11.332 4.969 1.381 1.00 0.00 O ATOM 0 H SER A 26 8.612 3.778 2.139 1.00 0.00 H new ATOM 0 HA SER A 26 9.094 5.966 0.202 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.530 3.293 0.496 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.957 4.587 -0.607 1.00 0.00 H new ATOM 0 HG SER A 26 12.244 4.616 1.323 1.00 0.00 H new ATOM 340 N GLU A 27 7.628 3.072 -0.187 1.00 0.00 N ATOM 341 CA GLU A 27 6.778 2.290 -1.077 1.00 0.00 C ATOM 342 C GLU A 27 5.316 2.379 -0.650 1.00 0.00 C ATOM 343 O GLU A 27 4.970 3.115 0.275 1.00 0.00 O ATOM 344 CB GLU A 27 7.228 0.828 -1.093 1.00 0.00 C ATOM 345 CG GLU A 27 8.413 0.566 -2.008 1.00 0.00 C ATOM 346 CD GLU A 27 9.354 1.751 -2.097 1.00 0.00 C ATOM 347 OE1 GLU A 27 10.166 1.937 -1.167 1.00 0.00 O ATOM 348 OE2 GLU A 27 9.278 2.493 -3.099 1.00 0.00 O ATOM 0 H GLU A 27 7.710 2.695 0.757 1.00 0.00 H new ATOM 0 HA GLU A 27 6.871 2.702 -2.082 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.489 0.526 -0.079 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.392 0.203 -1.407 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.962 -0.303 -1.645 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.049 0.320 -3.006 1.00 0.00 H new ATOM 355 N THR A 28 4.459 1.625 -1.332 1.00 0.00 N ATOM 356 CA THR A 28 3.034 1.619 -1.026 1.00 0.00 C ATOM 357 C THR A 28 2.389 0.300 -1.435 1.00 0.00 C ATOM 358 O THR A 28 2.787 -0.317 -2.424 1.00 0.00 O ATOM 359 CB THR A 28 2.303 2.776 -1.733 1.00 0.00 C ATOM 360 OG1 THR A 28 3.074 3.978 -1.631 1.00 0.00 O ATOM 361 CG2 THR A 28 0.926 2.998 -1.125 1.00 0.00 C ATOM 0 H THR A 28 4.728 1.010 -2.100 1.00 0.00 H new ATOM 0 HA THR A 28 2.942 1.746 0.053 1.00 0.00 H new ATOM 0 HB THR A 28 2.181 2.511 -2.783 1.00 0.00 H new ATOM 0 HG1 THR A 28 2.603 4.708 -2.084 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.429 3.820 -1.640 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.331 2.091 -1.230 1.00 0.00 H new ATOM 0 HG23 THR A 28 1.030 3.243 -0.068 1.00 0.00 H new ATOM 369 N CYS A 29 1.392 -0.128 -0.669 1.00 0.00 N ATOM 370 CA CYS A 29 0.691 -1.375 -0.952 1.00 0.00 C ATOM 371 C CYS A 29 0.327 -1.472 -2.431 1.00 0.00 C ATOM 372 O CYS A 29 -0.395 -0.627 -2.960 1.00 0.00 O ATOM 373 CB CYS A 29 -0.574 -1.478 -0.097 1.00 0.00 C ATOM 374 SG CYS A 29 -1.689 -2.835 -0.580 1.00 0.00 S ATOM 0 H CYS A 29 1.051 0.370 0.153 1.00 0.00 H new ATOM 0 HA CYS A 29 1.358 -2.201 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.285 -1.613 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.118 -0.536 -0.158 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.292 -3.941 -0.025 1.00 0.00 H new ATOM 379 N SER A 30 0.834 -2.507 -3.093 1.00 0.00 N ATOM 380 CA SER A 30 0.566 -2.713 -4.511 1.00 0.00 C ATOM 381 C SER A 30 -0.788 -3.385 -4.717 1.00 0.00 C ATOM 382 O SER A 30 -0.944 -4.238 -5.590 1.00 0.00 O ATOM 383 CB SER A 30 1.671 -3.562 -5.142 1.00 0.00 C ATOM 384 OG SER A 30 1.585 -3.542 -6.557 1.00 0.00 O ATOM 0 H SER A 30 1.433 -3.216 -2.670 1.00 0.00 H new ATOM 0 HA SER A 30 0.545 -1.737 -4.997 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.645 -3.187 -4.828 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.594 -4.589 -4.784 1.00 0.00 H new ATOM 0 HG SER A 30 0.710 -3.882 -6.836 1.00 0.00 H new ATOM 390 N GLY A 31 -1.765 -2.994 -3.905 1.00 0.00 N ATOM 391 CA GLY A 31 -3.093 -3.568 -4.012 1.00 0.00 C ATOM 392 C GLY A 31 -4.187 -2.527 -3.879 1.00 0.00 C ATOM 393 O GLY A 31 -5.176 -2.557 -4.612 1.00 0.00 O ATOM 0 H GLY A 31 -1.660 -2.290 -3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.191 -4.073 -4.973 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.221 -4.326 -3.239 1.00 0.00 H new ATOM 397 N CYS A 32 -4.012 -1.604 -2.939 1.00 0.00 N ATOM 398 CA CYS A 32 -4.993 -0.550 -2.710 1.00 0.00 C ATOM 399 C CYS A 32 -4.342 0.827 -2.795 1.00 0.00 C ATOM 400 O CYS A 32 -5.027 1.849 -2.821 1.00 0.00 O ATOM 401 CB CYS A 32 -5.655 -0.730 -1.342 1.00 0.00 C ATOM 402 SG CYS A 32 -4.500 -0.625 0.062 1.00 0.00 S ATOM 0 H CYS A 32 -3.200 -1.565 -2.323 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.754 -0.621 -3.487 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.427 0.030 -1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.154 -1.699 -1.316 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.487 -1.412 -0.150 1.00 0.00 H new ATOM 407 N ASN A 33 -3.013 0.846 -2.838 1.00 0.00 N ATOM 408 CA ASN A 33 -2.269 2.097 -2.919 1.00 0.00 C ATOM 409 C ASN A 33 -2.666 3.041 -1.789 1.00 0.00 C ATOM 410 O ASN A 33 -2.709 4.259 -1.967 1.00 0.00 O ATOM 411 CB ASN A 33 -2.511 2.771 -4.271 1.00 0.00 C ATOM 412 CG ASN A 33 -1.633 3.991 -4.474 1.00 0.00 C ATOM 413 OD1 ASN A 33 -0.440 3.969 -4.170 1.00 0.00 O ATOM 414 ND2 ASN A 33 -2.221 5.064 -4.991 1.00 0.00 N ATOM 0 H ASN A 33 -2.430 0.009 -2.818 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.208 1.867 -2.819 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.323 2.054 -5.070 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.558 3.064 -4.346 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.681 5.914 -5.151 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.213 5.038 -5.228 1.00 0.00 H new ATOM 421 N THR A 34 -2.956 2.471 -0.623 1.00 0.00 N ATOM 422 CA THR A 34 -3.350 3.261 0.537 1.00 0.00 C ATOM 423 C THR A 34 -2.361 3.086 1.683 1.00 0.00 C ATOM 424 O THR A 34 -1.973 4.055 2.334 1.00 0.00 O ATOM 425 CB THR A 34 -4.759 2.876 1.026 1.00 0.00 C ATOM 426 OG1 THR A 34 -5.735 3.236 0.041 1.00 0.00 O ATOM 427 CG2 THR A 34 -5.082 3.565 2.343 1.00 0.00 C ATOM 0 H THR A 34 -2.925 1.465 -0.457 1.00 0.00 H new ATOM 0 HA THR A 34 -3.355 4.304 0.222 1.00 0.00 H new ATOM 0 HB THR A 34 -4.783 1.798 1.183 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.508 2.814 -0.814 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.082 3.278 2.668 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.355 3.266 3.098 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.041 4.646 2.208 1.00 0.00 H new ATOM 435 N ALA A 35 -1.956 1.843 1.924 1.00 0.00 N ATOM 436 CA ALA A 35 -1.010 1.542 2.991 1.00 0.00 C ATOM 437 C ALA A 35 0.413 1.912 2.584 1.00 0.00 C ATOM 438 O ALA A 35 0.926 1.427 1.575 1.00 0.00 O ATOM 439 CB ALA A 35 -1.087 0.069 3.365 1.00 0.00 C ATOM 0 H ALA A 35 -2.268 1.029 1.395 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.279 2.141 3.861 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.375 -0.141 4.163 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.095 -0.168 3.706 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.846 -0.541 2.494 1.00 0.00 H new ATOM 445 N ARG A 36 1.044 2.774 3.374 1.00 0.00 N ATOM 446 CA ARG A 36 2.406 3.211 3.094 1.00 0.00 C ATOM 447 C ARG A 36 3.420 2.310 3.792 1.00 0.00 C ATOM 448 O ARG A 36 3.125 1.709 4.825 1.00 0.00 O ATOM 449 CB ARG A 36 2.602 4.660 3.543 1.00 0.00 C ATOM 450 CG ARG A 36 1.848 5.669 2.692 1.00 0.00 C ATOM 451 CD ARG A 36 2.281 5.604 1.236 1.00 0.00 C ATOM 452 NE ARG A 36 1.925 6.817 0.505 1.00 0.00 N ATOM 453 CZ ARG A 36 0.731 7.022 -0.042 1.00 0.00 C ATOM 454 NH1 ARG A 36 -0.215 6.099 0.061 1.00 0.00 N ATOM 455 NH2 ARG A 36 0.483 8.151 -0.692 1.00 0.00 N ATOM 0 H ARG A 36 0.634 3.184 4.213 1.00 0.00 H new ATOM 0 HA ARG A 36 2.568 3.146 2.018 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.278 4.757 4.579 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.665 4.899 3.518 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.777 5.478 2.763 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.019 6.673 3.079 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.359 5.453 1.185 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.815 4.742 0.757 1.00 0.00 H new ATOM 0 HE ARG A 36 2.631 7.547 0.409 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.027 5.230 0.561 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.131 6.258 -0.359 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.209 8.863 -0.773 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.434 8.307 -1.111 1.00 0.00 H new ATOM 469 N TYR A 37 4.616 2.219 3.220 1.00 0.00 N ATOM 470 CA TYR A 37 5.673 1.389 3.785 1.00 0.00 C ATOM 471 C TYR A 37 7.048 1.974 3.478 1.00 0.00 C ATOM 472 O TYR A 37 7.221 2.708 2.504 1.00 0.00 O ATOM 473 CB TYR A 37 5.578 -0.036 3.236 1.00 0.00 C ATOM 474 CG TYR A 37 4.432 -0.833 3.816 1.00 0.00 C ATOM 475 CD1 TYR A 37 4.314 -1.020 5.188 1.00 0.00 C ATOM 476 CD2 TYR A 37 3.468 -1.400 2.992 1.00 0.00 C ATOM 477 CE1 TYR A 37 3.269 -1.749 5.722 1.00 0.00 C ATOM 478 CE2 TYR A 37 2.418 -2.129 3.518 1.00 0.00 C ATOM 479 CZ TYR A 37 2.323 -2.300 4.883 1.00 0.00 C ATOM 480 OH TYR A 37 1.280 -3.027 5.411 1.00 0.00 O ATOM 0 H TYR A 37 4.877 2.710 2.365 1.00 0.00 H new ATOM 0 HA TYR A 37 5.543 1.364 4.867 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.467 0.008 2.153 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.513 -0.558 3.440 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.052 -0.588 5.848 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.540 -1.269 1.922 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.193 -1.887 6.791 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.676 -2.562 2.864 1.00 0.00 H new ATOM 0 HH TYR A 37 1.357 -3.962 5.128 1.00 0.00 H new ATOM 490 N CYS A 38 8.025 1.643 4.316 1.00 0.00 N ATOM 491 CA CYS A 38 9.386 2.134 4.137 1.00 0.00 C ATOM 492 C CYS A 38 10.120 1.325 3.071 1.00 0.00 C ATOM 493 O CYS A 38 11.280 1.593 2.763 1.00 0.00 O ATOM 494 CB CYS A 38 10.152 2.069 5.459 1.00 0.00 C ATOM 495 SG CYS A 38 10.243 0.400 6.184 1.00 0.00 S ATOM 0 H CYS A 38 7.899 1.036 5.126 1.00 0.00 H new ATOM 0 HA CYS A 38 9.331 3.172 3.807 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.164 2.440 5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.677 2.739 6.175 1.00 0.00 H new ATOM 0 HG CYS A 38 9.043 -0.082 6.315 1.00 0.00 H new ATOM 500 N GLY A 39 9.433 0.333 2.511 1.00 0.00 N ATOM 501 CA GLY A 39 10.035 -0.499 1.486 1.00 0.00 C ATOM 502 C GLY A 39 9.213 -1.737 1.187 1.00 0.00 C ATOM 503 O GLY A 39 8.539 -2.270 2.069 1.00 0.00 O ATOM 0 H GLY A 39 8.471 0.091 2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.154 0.084 0.573 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.033 -0.798 1.805 1.00 0.00 H new ATOM 507 N SER A 40 9.266 -2.195 -0.059 1.00 0.00 N ATOM 508 CA SER A 40 8.516 -3.375 -0.473 1.00 0.00 C ATOM 509 C SER A 40 8.649 -4.492 0.557 1.00 0.00 C ATOM 510 O SER A 40 7.701 -5.236 0.809 1.00 0.00 O ATOM 511 CB SER A 40 9.005 -3.863 -1.838 1.00 0.00 C ATOM 512 OG SER A 40 10.344 -4.323 -1.765 1.00 0.00 O ATOM 0 H SER A 40 9.821 -1.767 -0.800 1.00 0.00 H new ATOM 0 HA SER A 40 7.464 -3.099 -0.549 1.00 0.00 H new ATOM 0 HB2 SER A 40 8.360 -4.667 -2.193 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.934 -3.053 -2.564 1.00 0.00 H new ATOM 0 HG SER A 40 10.633 -4.631 -2.649 1.00 0.00 H new ATOM 518 N PHE A 41 9.832 -4.603 1.151 1.00 0.00 N ATOM 519 CA PHE A 41 10.091 -5.630 2.154 1.00 0.00 C ATOM 520 C PHE A 41 9.153 -5.473 3.347 1.00 0.00 C ATOM 521 O PHE A 41 8.574 -6.447 3.829 1.00 0.00 O ATOM 522 CB PHE A 41 11.546 -5.560 2.622 1.00 0.00 C ATOM 523 CG PHE A 41 12.104 -6.888 3.045 1.00 0.00 C ATOM 524 CD1 PHE A 41 11.608 -7.538 4.164 1.00 0.00 C ATOM 525 CD2 PHE A 41 13.125 -7.487 2.325 1.00 0.00 C ATOM 526 CE1 PHE A 41 12.119 -8.762 4.556 1.00 0.00 C ATOM 527 CE2 PHE A 41 13.640 -8.710 2.711 1.00 0.00 C ATOM 528 CZ PHE A 41 13.137 -9.347 3.829 1.00 0.00 C ATOM 0 H PHE A 41 10.627 -3.995 0.956 1.00 0.00 H new ATOM 0 HA PHE A 41 9.910 -6.603 1.697 1.00 0.00 H new ATOM 0 HB2 PHE A 41 12.159 -5.157 1.816 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.618 -4.862 3.456 1.00 0.00 H new ATOM 0 HD1 PHE A 41 10.813 -7.083 4.737 1.00 0.00 H new ATOM 0 HD2 PHE A 41 13.523 -6.992 1.452 1.00 0.00 H new ATOM 0 HE1 PHE A 41 11.723 -9.259 5.429 1.00 0.00 H new ATOM 0 HE2 PHE A 41 14.434 -9.167 2.140 1.00 0.00 H new ATOM 0 HZ PHE A 41 13.540 -10.302 4.134 1.00 0.00 H new ATOM 538 N CYS A 42 9.008 -4.240 3.821 1.00 0.00 N ATOM 539 CA CYS A 42 8.142 -3.953 4.958 1.00 0.00 C ATOM 540 C CYS A 42 6.684 -4.250 4.620 1.00 0.00 C ATOM 541 O CYS A 42 5.874 -4.520 5.506 1.00 0.00 O ATOM 542 CB CYS A 42 8.292 -2.491 5.384 1.00 0.00 C ATOM 543 SG CYS A 42 7.659 -2.136 7.055 1.00 0.00 S ATOM 0 H CYS A 42 9.480 -3.423 3.434 1.00 0.00 H new ATOM 0 HA CYS A 42 8.443 -4.597 5.784 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.346 -2.217 5.340 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.769 -1.859 4.667 1.00 0.00 H new ATOM 0 HG CYS A 42 7.274 -0.896 7.119 1.00 0.00 H new ATOM 548 N GLN A 43 6.359 -4.197 3.332 1.00 0.00 N ATOM 549 CA GLN A 43 4.999 -4.460 2.877 1.00 0.00 C ATOM 550 C GLN A 43 4.710 -5.957 2.860 1.00 0.00 C ATOM 551 O GLN A 43 3.657 -6.402 3.319 1.00 0.00 O ATOM 552 CB GLN A 43 4.783 -3.871 1.482 1.00 0.00 C ATOM 553 CG GLN A 43 3.482 -4.312 0.830 1.00 0.00 C ATOM 554 CD GLN A 43 3.516 -4.191 -0.681 1.00 0.00 C ATOM 555 OE1 GLN A 43 4.240 -3.362 -1.232 1.00 0.00 O ATOM 556 NE2 GLN A 43 2.730 -5.018 -1.359 1.00 0.00 N ATOM 0 H GLN A 43 7.018 -3.975 2.586 1.00 0.00 H new ATOM 0 HA GLN A 43 4.311 -3.984 3.576 1.00 0.00 H new ATOM 0 HB2 GLN A 43 4.795 -2.783 1.550 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.617 -4.160 0.842 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.276 -5.347 1.103 1.00 0.00 H new ATOM 0 HG3 GLN A 43 2.662 -3.710 1.221 1.00 0.00 H new ATOM 0 HE21 GLN A 43 2.146 -5.690 -0.861 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.710 -4.982 -2.378 1.00 0.00 H new ATOM 565 N HIS A 44 5.651 -6.731 2.327 1.00 0.00 N ATOM 566 CA HIS A 44 5.497 -8.179 2.250 1.00 0.00 C ATOM 567 C HIS A 44 5.166 -8.763 3.620 1.00 0.00 C ATOM 568 O HIS A 44 4.235 -9.557 3.760 1.00 0.00 O ATOM 569 CB HIS A 44 6.773 -8.820 1.704 1.00 0.00 C ATOM 570 CG HIS A 44 6.917 -8.696 0.219 1.00 0.00 C ATOM 571 ND1 HIS A 44 8.112 -8.893 -0.440 1.00 0.00 N ATOM 572 CD2 HIS A 44 6.008 -8.394 -0.737 1.00 0.00 C ATOM 573 CE1 HIS A 44 7.932 -8.716 -1.737 1.00 0.00 C ATOM 574 NE2 HIS A 44 6.663 -8.413 -1.944 1.00 0.00 N ATOM 0 H HIS A 44 6.528 -6.379 1.942 1.00 0.00 H new ATOM 0 HA HIS A 44 4.671 -8.397 1.572 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.636 -8.358 2.184 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.784 -9.876 1.975 1.00 0.00 H new ATOM 0 HD2 HIS A 44 4.962 -8.178 -0.580 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.693 -8.804 -2.498 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.239 -8.224 -2.852 1.00 0.00 H new ATOM 583 N LYS A 45 5.934 -8.366 4.629 1.00 0.00 N ATOM 584 CA LYS A 45 5.723 -8.850 5.988 1.00 0.00 C ATOM 585 C LYS A 45 4.490 -8.203 6.610 1.00 0.00 C ATOM 586 O LYS A 45 3.863 -8.772 7.504 1.00 0.00 O ATOM 587 CB LYS A 45 6.953 -8.560 6.851 1.00 0.00 C ATOM 588 CG LYS A 45 7.044 -7.118 7.317 1.00 0.00 C ATOM 589 CD LYS A 45 8.120 -6.940 8.375 1.00 0.00 C ATOM 590 CE LYS A 45 8.518 -5.480 8.526 1.00 0.00 C ATOM 591 NZ LYS A 45 9.277 -5.238 9.784 1.00 0.00 N ATOM 0 H LYS A 45 6.709 -7.710 4.531 1.00 0.00 H new ATOM 0 HA LYS A 45 5.564 -9.927 5.943 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.937 -9.214 7.723 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.850 -8.807 6.284 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.260 -6.473 6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.081 -6.803 7.720 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.759 -7.320 9.330 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.996 -7.531 8.108 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.125 -5.179 7.672 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.624 -4.857 8.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.529 -4.231 9.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.689 -5.501 10.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.144 -5.813 9.783 1.00 0.00 H new ATOM 605 N ASP A 46 4.146 -7.012 6.131 1.00 0.00 N ATOM 606 CA ASP A 46 2.986 -6.289 6.639 1.00 0.00 C ATOM 607 C ASP A 46 1.815 -6.390 5.666 1.00 0.00 C ATOM 608 O ASP A 46 0.856 -5.623 5.753 1.00 0.00 O ATOM 609 CB ASP A 46 3.339 -4.821 6.881 1.00 0.00 C ATOM 610 CG ASP A 46 2.531 -4.210 8.009 1.00 0.00 C ATOM 611 OD1 ASP A 46 1.290 -4.158 7.888 1.00 0.00 O ATOM 612 OD2 ASP A 46 3.141 -3.782 9.012 1.00 0.00 O ATOM 0 H ASP A 46 4.654 -6.527 5.391 1.00 0.00 H new ATOM 0 HA ASP A 46 2.690 -6.744 7.585 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.401 -4.739 7.113 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.168 -4.253 5.966 1.00 0.00 H new ATOM 617 N TRP A 47 1.901 -7.340 4.742 1.00 0.00 N ATOM 618 CA TRP A 47 0.848 -7.540 3.752 1.00 0.00 C ATOM 619 C TRP A 47 -0.175 -8.558 4.244 1.00 0.00 C ATOM 620 O TRP A 47 -1.341 -8.226 4.454 1.00 0.00 O ATOM 621 CB TRP A 47 1.450 -8.004 2.424 1.00 0.00 C ATOM 622 CG TRP A 47 0.431 -8.543 1.467 1.00 0.00 C ATOM 623 CD1 TRP A 47 0.353 -9.819 0.985 1.00 0.00 C ATOM 624 CD2 TRP A 47 -0.653 -7.821 0.873 1.00 0.00 C ATOM 625 NE1 TRP A 47 -0.715 -9.933 0.128 1.00 0.00 N ATOM 626 CE2 TRP A 47 -1.349 -8.722 0.043 1.00 0.00 C ATOM 627 CE3 TRP A 47 -1.106 -6.502 0.963 1.00 0.00 C ATOM 628 CZ2 TRP A 47 -2.470 -8.344 -0.691 1.00 0.00 C ATOM 629 CZ3 TRP A 47 -2.218 -6.128 0.233 1.00 0.00 C ATOM 630 CH2 TRP A 47 -2.891 -7.046 -0.584 1.00 0.00 C ATOM 0 H TRP A 47 2.688 -7.983 4.657 1.00 0.00 H new ATOM 0 HA TRP A 47 0.341 -6.587 3.600 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.970 -7.168 1.957 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.196 -8.774 2.621 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.031 -10.620 1.240 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.991 -10.782 -0.365 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.596 -5.788 1.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.989 -9.050 -1.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.575 -5.110 0.293 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.759 -6.723 -1.140 1.00 0.00 H new ATOM 641 N GLU A 48 0.270 -9.797 4.425 1.00 0.00 N ATOM 642 CA GLU A 48 -0.610 -10.863 4.892 1.00 0.00 C ATOM 643 C GLU A 48 -1.506 -10.371 6.025 1.00 0.00 C ATOM 644 O GLU A 48 -2.569 -10.937 6.281 1.00 0.00 O ATOM 645 CB GLU A 48 0.213 -12.064 5.362 1.00 0.00 C ATOM 646 CG GLU A 48 1.099 -11.764 6.559 1.00 0.00 C ATOM 647 CD GLU A 48 1.834 -12.991 7.064 1.00 0.00 C ATOM 648 OE1 GLU A 48 1.236 -14.088 7.047 1.00 0.00 O ATOM 649 OE2 GLU A 48 3.005 -12.855 7.475 1.00 0.00 O ATOM 0 H GLU A 48 1.233 -10.088 4.256 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.243 -11.169 4.059 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.463 -12.880 5.617 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.836 -12.412 4.538 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.824 -10.997 6.286 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.489 -11.354 7.364 1.00 0.00 H new ATOM 656 N LYS A 49 -1.069 -9.315 6.701 1.00 0.00 N ATOM 657 CA LYS A 49 -1.829 -8.745 7.807 1.00 0.00 C ATOM 658 C LYS A 49 -2.695 -7.583 7.330 1.00 0.00 C ATOM 659 O LYS A 49 -3.859 -7.465 7.714 1.00 0.00 O ATOM 660 CB LYS A 49 -0.884 -8.270 8.912 1.00 0.00 C ATOM 661 CG LYS A 49 0.046 -9.356 9.425 1.00 0.00 C ATOM 662 CD LYS A 49 -0.718 -10.439 10.168 1.00 0.00 C ATOM 663 CE LYS A 49 -1.129 -9.978 11.558 1.00 0.00 C ATOM 664 NZ LYS A 49 -0.004 -10.068 12.528 1.00 0.00 N ATOM 0 H LYS A 49 -0.191 -8.835 6.502 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.481 -9.522 8.205 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.287 -7.440 8.536 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.475 -7.886 9.744 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.586 -9.799 8.588 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.791 -8.915 10.087 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.605 -10.716 9.598 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.099 -11.333 10.248 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -1.484 -8.949 11.509 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -1.962 -10.586 11.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -0.325 -9.745 13.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.319 -11.054 12.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 0.782 -9.468 12.205 1.00 0.00 H new ATOM 678 N HIS A 50 -2.120 -6.728 6.490 1.00 0.00 N ATOM 679 CA HIS A 50 -2.840 -5.577 5.959 1.00 0.00 C ATOM 680 C HIS A 50 -3.932 -6.019 4.989 1.00 0.00 C ATOM 681 O HIS A 50 -5.092 -5.626 5.123 1.00 0.00 O ATOM 682 CB HIS A 50 -1.873 -4.624 5.256 1.00 0.00 C ATOM 683 CG HIS A 50 -2.553 -3.637 4.357 1.00 0.00 C ATOM 684 ND1 HIS A 50 -3.315 -2.589 4.829 1.00 0.00 N ATOM 685 CD2 HIS A 50 -2.580 -3.540 3.007 1.00 0.00 C ATOM 686 CE1 HIS A 50 -3.783 -1.893 3.809 1.00 0.00 C ATOM 687 NE2 HIS A 50 -3.351 -2.449 2.692 1.00 0.00 N ATOM 0 H HIS A 50 -1.158 -6.811 6.163 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.309 -5.056 6.794 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.298 -4.083 6.008 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.162 -5.207 4.670 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.087 -4.199 2.308 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.412 -1.018 3.877 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.557 -2.121 1.748 1.00 0.00 H new ATOM 696 N HIS A 51 -3.554 -6.838 4.013 1.00 0.00 N ATOM 697 CA HIS A 51 -4.502 -7.333 3.021 1.00 0.00 C ATOM 698 C HIS A 51 -5.819 -7.731 3.679 1.00 0.00 C ATOM 699 O HIS A 51 -6.861 -7.785 3.025 1.00 0.00 O ATOM 700 CB HIS A 51 -3.911 -8.528 2.272 1.00 0.00 C ATOM 701 CG HIS A 51 -4.943 -9.406 1.635 1.00 0.00 C ATOM 702 ND1 HIS A 51 -5.801 -8.965 0.649 1.00 0.00 N ATOM 703 CD2 HIS A 51 -5.252 -10.707 1.846 1.00 0.00 C ATOM 704 CE1 HIS A 51 -6.594 -9.956 0.283 1.00 0.00 C ATOM 705 NE2 HIS A 51 -6.281 -11.024 0.994 1.00 0.00 N ATOM 0 H HIS A 51 -2.599 -7.173 3.888 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.699 -6.530 2.311 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.231 -8.163 1.502 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.317 -9.124 2.966 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -5.820 -8.021 0.263 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.778 -11.372 2.553 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.367 -9.902 -0.470 1.00 0.00 H new ATOM 714 N HIS A 52 -5.766 -8.010 4.978 1.00 0.00 N ATOM 715 CA HIS A 52 -6.955 -8.404 5.725 1.00 0.00 C ATOM 716 C HIS A 52 -8.003 -7.295 5.701 1.00 0.00 C ATOM 717 O HIS A 52 -9.121 -7.474 6.186 1.00 0.00 O ATOM 718 CB HIS A 52 -6.587 -8.743 7.169 1.00 0.00 C ATOM 719 CG HIS A 52 -5.807 -10.014 7.306 1.00 0.00 C ATOM 720 ND1 HIS A 52 -5.913 -11.062 6.416 1.00 0.00 N ATOM 721 CD2 HIS A 52 -4.902 -10.402 8.235 1.00 0.00 C ATOM 722 CE1 HIS A 52 -5.109 -12.040 6.792 1.00 0.00 C ATOM 723 NE2 HIS A 52 -4.484 -11.665 7.894 1.00 0.00 N ATOM 0 H HIS A 52 -4.912 -7.970 5.535 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.377 -9.289 5.249 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.005 -7.922 7.589 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.500 -8.821 7.759 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.570 -9.826 9.086 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.984 -12.985 6.285 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.802 -12.223 8.408 1.00 0.00 H new ATOM 732 N ILE A 53 -7.634 -6.151 5.136 1.00 0.00 N ATOM 733 CA ILE A 53 -8.543 -5.014 5.049 1.00 0.00 C ATOM 734 C ILE A 53 -8.761 -4.594 3.600 1.00 0.00 C ATOM 735 O ILE A 53 -9.847 -4.146 3.229 1.00 0.00 O ATOM 736 CB ILE A 53 -8.013 -3.808 5.847 1.00 0.00 C ATOM 737 CG1 ILE A 53 -6.949 -3.062 5.039 1.00 0.00 C ATOM 738 CG2 ILE A 53 -7.446 -4.265 7.183 1.00 0.00 C ATOM 739 CD1 ILE A 53 -6.336 -1.894 5.780 1.00 0.00 C ATOM 0 H ILE A 53 -6.712 -5.986 4.732 1.00 0.00 H new ATOM 0 HA ILE A 53 -9.492 -5.335 5.478 1.00 0.00 H new ATOM 0 HB ILE A 53 -8.841 -3.126 6.039 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.159 -3.760 4.761 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.395 -2.700 4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.075 -3.402 7.735 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -8.228 -4.757 7.761 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.628 -4.964 7.011 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.591 -1.412 5.147 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.115 -1.175 6.034 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.860 -2.252 6.693 1.00 0.00 H new ATOM 751 N CYS A 54 -7.724 -4.743 2.783 1.00 0.00 N ATOM 752 CA CYS A 54 -7.801 -4.381 1.373 1.00 0.00 C ATOM 753 C CYS A 54 -7.874 -5.627 0.495 1.00 0.00 C ATOM 754 O CYS A 54 -7.463 -6.713 0.904 1.00 0.00 O ATOM 755 CB CYS A 54 -6.591 -3.534 0.976 1.00 0.00 C ATOM 756 SG CYS A 54 -5.059 -4.490 0.739 1.00 0.00 S ATOM 0 H CYS A 54 -6.819 -5.113 3.074 1.00 0.00 H new ATOM 0 HA CYS A 54 -8.709 -3.798 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.821 -3.002 0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -6.421 -2.780 1.745 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.118 -3.702 0.310 1.00 0.00 H new ATOM 761 N SER A 55 -8.400 -5.462 -0.714 1.00 0.00 N ATOM 762 CA SER A 55 -8.531 -6.573 -1.650 1.00 0.00 C ATOM 763 C SER A 55 -7.159 -7.090 -2.073 1.00 0.00 C ATOM 764 O SER A 55 -6.788 -8.222 -1.764 1.00 0.00 O ATOM 765 CB SER A 55 -9.327 -6.139 -2.882 1.00 0.00 C ATOM 766 OG SER A 55 -9.487 -7.215 -3.790 1.00 0.00 O ATOM 0 H SER A 55 -8.743 -4.569 -1.069 1.00 0.00 H new ATOM 0 HA SER A 55 -9.065 -7.379 -1.147 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.305 -5.769 -2.575 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.815 -5.314 -3.377 1.00 0.00 H new ATOM 0 HG SER A 55 -10.000 -6.913 -4.568 1.00 0.00 H new ATOM 772 N GLY A 56 -6.411 -6.252 -2.783 1.00 0.00 N ATOM 773 CA GLY A 56 -5.089 -6.641 -3.238 1.00 0.00 C ATOM 774 C GLY A 56 -4.995 -6.719 -4.749 1.00 0.00 C ATOM 775 O GLY A 56 -6.003 -6.710 -5.456 1.00 0.00 O ATOM 0 H GLY A 56 -6.697 -5.310 -3.051 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.356 -5.925 -2.868 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.832 -7.610 -2.811 1.00 0.00 H new ATOM 779 N PRO A 57 -3.760 -6.795 -5.266 1.00 0.00 N ATOM 780 CA PRO A 57 -3.509 -6.874 -6.708 1.00 0.00 C ATOM 781 C PRO A 57 -3.945 -8.210 -7.299 1.00 0.00 C ATOM 782 O PRO A 57 -4.444 -8.269 -8.423 1.00 0.00 O ATOM 783 CB PRO A 57 -1.990 -6.713 -6.813 1.00 0.00 C ATOM 784 CG PRO A 57 -1.468 -7.180 -5.498 1.00 0.00 C ATOM 785 CD PRO A 57 -2.513 -6.810 -4.483 1.00 0.00 C ATOM 0 HA PRO A 57 -4.070 -6.121 -7.262 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.585 -7.306 -7.633 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.714 -5.676 -7.003 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.296 -8.256 -5.506 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.514 -6.706 -5.266 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -2.558 -7.535 -3.670 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -2.310 -5.838 -4.033 1.00 0.00 H new