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 86:sc= 1.45 USER MOD Set 1.2: A 32 CYS SG : rot -49:sc= 1.21 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -3.72! C(o=-2.9!,f=-5.7!) USER MOD Set 1.4: A 54 CYS SG : rot 173:sc= -1.87 USER MOD Set 2.1: A 18 CYS SG : rot 17:sc= -0.703 USER MOD Set 2.2: A 20 ASN : amide:sc= -0.354 X(o=-0.78,f=-0.71) USER MOD Set 2.3: A 21 CYS SG : rot 127:sc= 1.02 USER MOD Set 2.4: A 38 CYS SG : rot -57:sc= 1.01 USER MOD Set 2.5: A 42 CYS SG : rot -151:sc= -1.75! USER MOD Single : A 24 LYS NZ :NH3+ -178:sc= 0.0642 (180deg=0.0584) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.231 USER MOD Single : A 30 SER OG : rot -54:sc= 0.0352 USER MOD Single : A 33 ASN : amide:sc= -0.342 X(o=-0.34,f=-0.31) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot -140:sc= -0.154 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc=-0.00293 X(o=-0.0029,f=-0.0089) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 151:sc= 0.049 (180deg=0) USER MOD Single : A 51 HIS : no HE2:sc= -2.28! C(o=-2.3!,f=-4.9!) USER MOD Single : A 52 HIS : no HD1:sc= -4.35! C(o=-4.3!,f=-4.4!) USER MOD Single : A 55 SER OG : rot 180:sc= -0.137 USER MOD ----------------------------------------------------------------- ATOM 208 N CYS A 18 5.583 5.375 7.040 1.00 0.00 N ATOM 209 CA CYS A 18 5.373 3.934 6.961 1.00 0.00 C ATOM 210 C CYS A 18 4.386 3.469 8.028 1.00 0.00 C ATOM 211 O CYS A 18 4.579 3.718 9.218 1.00 0.00 O ATOM 212 CB CYS A 18 6.702 3.194 7.122 1.00 0.00 C ATOM 213 SG CYS A 18 6.534 1.385 7.258 1.00 0.00 S ATOM 0 HA CYS A 18 4.955 3.706 5.981 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.340 3.426 6.269 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.209 3.569 8.011 1.00 0.00 H new ATOM 0 HG CYS A 18 5.357 1.026 6.840 1.00 0.00 H new ATOM 218 N TRP A 19 3.329 2.792 7.593 1.00 0.00 N ATOM 219 CA TRP A 19 2.312 2.291 8.510 1.00 0.00 C ATOM 220 C TRP A 19 2.926 1.353 9.544 1.00 0.00 C ATOM 221 O TRP A 19 2.630 1.447 10.734 1.00 0.00 O ATOM 222 CB TRP A 19 1.210 1.567 7.736 1.00 0.00 C ATOM 223 CG TRP A 19 0.309 2.494 6.978 1.00 0.00 C ATOM 224 CD1 TRP A 19 0.622 3.736 6.503 1.00 0.00 C ATOM 225 CD2 TRP A 19 -1.054 2.254 6.610 1.00 0.00 C ATOM 226 NE1 TRP A 19 -0.463 4.282 5.862 1.00 0.00 N ATOM 227 CE2 TRP A 19 -1.504 3.393 5.913 1.00 0.00 C ATOM 228 CE3 TRP A 19 -1.937 1.188 6.800 1.00 0.00 C ATOM 229 CZ2 TRP A 19 -2.797 3.493 5.408 1.00 0.00 C ATOM 230 CZ3 TRP A 19 -3.221 1.289 6.298 1.00 0.00 C ATOM 231 CH2 TRP A 19 -3.641 2.434 5.608 1.00 0.00 C ATOM 0 H TRP A 19 3.154 2.578 6.611 1.00 0.00 H new ATOM 0 HA TRP A 19 1.878 3.143 9.033 1.00 0.00 H new ATOM 0 HB2 TRP A 19 1.667 0.865 7.038 1.00 0.00 H new ATOM 0 HB3 TRP A 19 0.612 0.980 8.433 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.582 4.218 6.615 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -0.489 5.201 5.420 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -1.622 0.301 7.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.123 4.375 4.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.912 0.471 6.440 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -4.650 2.482 5.227 1.00 0.00 H new ATOM 242 N ASN A 20 3.781 0.447 9.080 1.00 0.00 N ATOM 243 CA ASN A 20 4.436 -0.509 9.965 1.00 0.00 C ATOM 244 C ASN A 20 5.311 0.208 10.989 1.00 0.00 C ATOM 245 O ASN A 20 4.947 0.327 12.159 1.00 0.00 O ATOM 246 CB ASN A 20 5.282 -1.492 9.153 1.00 0.00 C ATOM 247 CG ASN A 20 5.944 -2.542 10.023 1.00 0.00 C ATOM 248 OD1 ASN A 20 5.271 -3.381 10.623 1.00 0.00 O ATOM 249 ND2 ASN A 20 7.269 -2.500 10.096 1.00 0.00 N ATOM 0 H ASN A 20 4.036 0.355 8.097 1.00 0.00 H new ATOM 0 HA ASN A 20 3.662 -1.061 10.498 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.652 -1.983 8.412 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.048 -0.942 8.606 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.770 -3.181 10.667 1.00 0.00 H new ATOM 0 HD22 ASN A 20 7.786 -1.787 9.582 1.00 0.00 H new ATOM 256 N CYS A 21 6.467 0.685 10.539 1.00 0.00 N ATOM 257 CA CYS A 21 7.396 1.390 11.414 1.00 0.00 C ATOM 258 C CYS A 21 6.783 2.694 11.919 1.00 0.00 C ATOM 259 O CYS A 21 6.456 2.823 13.098 1.00 0.00 O ATOM 260 CB CYS A 21 8.704 1.681 10.676 1.00 0.00 C ATOM 261 SG CYS A 21 9.351 0.267 9.726 1.00 0.00 S ATOM 0 H CYS A 21 6.783 0.596 9.573 1.00 0.00 H new ATOM 0 HA CYS A 21 7.605 0.750 12.271 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.547 2.520 9.998 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.456 1.993 11.401 1.00 0.00 H new ATOM 0 HG CYS A 21 9.571 0.633 8.498 1.00 0.00 H new ATOM 266 N GLY A 22 6.631 3.658 11.016 1.00 0.00 N ATOM 267 CA GLY A 22 6.059 4.939 11.388 1.00 0.00 C ATOM 268 C GLY A 22 7.003 6.095 11.124 1.00 0.00 C ATOM 269 O GLY A 22 6.606 7.258 11.196 1.00 0.00 O ATOM 0 H GLY A 22 6.894 3.575 10.034 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.134 5.095 10.833 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.797 4.923 12.446 1.00 0.00 H new ATOM 273 N ARG A 23 8.256 5.775 10.820 1.00 0.00 N ATOM 274 CA ARG A 23 9.261 6.796 10.547 1.00 0.00 C ATOM 275 C ARG A 23 9.040 7.423 9.173 1.00 0.00 C ATOM 276 O ARG A 23 8.623 8.576 9.064 1.00 0.00 O ATOM 277 CB ARG A 23 10.665 6.195 10.625 1.00 0.00 C ATOM 278 CG ARG A 23 11.769 7.235 10.713 1.00 0.00 C ATOM 279 CD ARG A 23 13.129 6.632 10.397 1.00 0.00 C ATOM 280 NE ARG A 23 13.437 6.694 8.970 1.00 0.00 N ATOM 281 CZ ARG A 23 13.922 7.774 8.369 1.00 0.00 C ATOM 282 NH1 ARG A 23 14.154 8.878 9.068 1.00 0.00 N ATOM 283 NH2 ARG A 23 14.177 7.753 7.067 1.00 0.00 N ATOM 0 H ARG A 23 8.600 4.817 10.756 1.00 0.00 H new ATOM 0 HA ARG A 23 9.165 7.575 11.303 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.723 5.541 11.495 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.834 5.572 9.747 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.560 8.049 10.018 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.785 7.667 11.714 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.899 7.162 10.958 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.151 5.594 10.728 1.00 0.00 H new ATOM 0 HE ARG A 23 13.270 5.862 8.404 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.960 8.898 10.069 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.527 9.706 8.604 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.000 6.906 6.526 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.550 8.584 6.607 1.00 0.00 H new ATOM 297 N LYS A 24 9.323 6.655 8.126 1.00 0.00 N ATOM 298 CA LYS A 24 9.155 7.133 6.759 1.00 0.00 C ATOM 299 C LYS A 24 8.726 5.998 5.835 1.00 0.00 C ATOM 300 O LYS A 24 9.057 4.836 6.069 1.00 0.00 O ATOM 301 CB LYS A 24 10.459 7.754 6.251 1.00 0.00 C ATOM 302 CG LYS A 24 10.249 8.844 5.214 1.00 0.00 C ATOM 303 CD LYS A 24 10.303 8.288 3.801 1.00 0.00 C ATOM 304 CE LYS A 24 10.080 9.378 2.764 1.00 0.00 C ATOM 305 NZ LYS A 24 8.658 9.816 2.717 1.00 0.00 N ATOM 0 H LYS A 24 9.670 5.699 8.198 1.00 0.00 H new ATOM 0 HA LYS A 24 8.373 7.893 6.759 1.00 0.00 H new ATOM 0 HB2 LYS A 24 11.008 8.169 7.096 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.082 6.970 5.821 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.285 9.324 5.380 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.013 9.612 5.333 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.271 7.816 3.632 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.545 7.513 3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.716 10.233 2.993 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.380 9.012 1.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.541 10.535 1.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.050 8.999 2.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.389 10.220 3.637 1.00 0.00 H new ATOM 319 N ALA A 25 7.989 6.343 4.784 1.00 0.00 N ATOM 320 CA ALA A 25 7.518 5.354 3.823 1.00 0.00 C ATOM 321 C ALA A 25 8.019 5.671 2.418 1.00 0.00 C ATOM 322 O ALA A 25 7.918 6.807 1.955 1.00 0.00 O ATOM 323 CB ALA A 25 5.999 5.283 3.840 1.00 0.00 C ATOM 0 H ALA A 25 7.705 7.301 4.577 1.00 0.00 H new ATOM 0 HA ALA A 25 7.919 4.383 4.113 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.661 4.540 3.117 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.659 5.001 4.836 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.586 6.257 3.579 1.00 0.00 H new ATOM 329 N SER A 26 8.560 4.661 1.745 1.00 0.00 N ATOM 330 CA SER A 26 9.081 4.834 0.394 1.00 0.00 C ATOM 331 C SER A 26 8.222 4.084 -0.619 1.00 0.00 C ATOM 332 O SER A 26 8.088 4.506 -1.767 1.00 0.00 O ATOM 333 CB SER A 26 10.528 4.342 0.316 1.00 0.00 C ATOM 334 OG SER A 26 10.978 4.293 -1.027 1.00 0.00 O ATOM 0 H SER A 26 8.649 3.714 2.113 1.00 0.00 H new ATOM 0 HA SER A 26 9.052 5.897 0.153 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.172 5.004 0.895 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.603 3.351 0.765 1.00 0.00 H new ATOM 0 HG SER A 26 11.905 3.977 -1.050 1.00 0.00 H new ATOM 340 N GLU A 27 7.643 2.969 -0.185 1.00 0.00 N ATOM 341 CA GLU A 27 6.797 2.160 -1.055 1.00 0.00 C ATOM 342 C GLU A 27 5.330 2.281 -0.653 1.00 0.00 C ATOM 343 O GLU A 27 4.988 3.003 0.283 1.00 0.00 O ATOM 344 CB GLU A 27 7.232 0.693 -1.005 1.00 0.00 C ATOM 345 CG GLU A 27 8.287 0.335 -2.038 1.00 0.00 C ATOM 346 CD GLU A 27 7.824 0.595 -3.458 1.00 0.00 C ATOM 347 OE1 GLU A 27 7.042 -0.224 -3.986 1.00 0.00 O ATOM 348 OE2 GLU A 27 8.243 1.615 -4.043 1.00 0.00 O ATOM 0 H GLU A 27 7.744 2.605 0.763 1.00 0.00 H new ATOM 0 HA GLU A 27 6.908 2.530 -2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.620 0.472 -0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.359 0.059 -1.155 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.191 0.912 -1.843 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.551 -0.717 -1.933 1.00 0.00 H new ATOM 355 N THR A 28 4.466 1.568 -1.369 1.00 0.00 N ATOM 356 CA THR A 28 3.035 1.596 -1.090 1.00 0.00 C ATOM 357 C THR A 28 2.362 0.304 -1.540 1.00 0.00 C ATOM 358 O THR A 28 2.778 -0.316 -2.519 1.00 0.00 O ATOM 359 CB THR A 28 2.351 2.788 -1.785 1.00 0.00 C ATOM 360 OG1 THR A 28 3.132 3.974 -1.606 1.00 0.00 O ATOM 361 CG2 THR A 28 0.952 3.007 -1.229 1.00 0.00 C ATOM 0 H THR A 28 4.732 0.964 -2.147 1.00 0.00 H new ATOM 0 HA THR A 28 2.925 1.703 -0.011 1.00 0.00 H new ATOM 0 HB THR A 28 2.272 2.564 -2.849 1.00 0.00 H new ATOM 0 HG1 THR A 28 2.691 4.727 -2.052 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.488 3.854 -1.735 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.351 2.113 -1.393 1.00 0.00 H new ATOM 0 HG23 THR A 28 1.013 3.212 -0.160 1.00 0.00 H new ATOM 369 N CYS A 29 1.319 -0.096 -0.820 1.00 0.00 N ATOM 370 CA CYS A 29 0.587 -1.314 -1.145 1.00 0.00 C ATOM 371 C CYS A 29 0.176 -1.326 -2.614 1.00 0.00 C ATOM 372 O CYS A 29 -0.543 -0.439 -3.075 1.00 0.00 O ATOM 373 CB CYS A 29 -0.652 -1.441 -0.256 1.00 0.00 C ATOM 374 SG CYS A 29 -1.746 -2.828 -0.700 1.00 0.00 S ATOM 0 H CYS A 29 0.962 0.406 -0.007 1.00 0.00 H new ATOM 0 HA CYS A 29 1.245 -2.164 -0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.333 -1.561 0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.221 -0.512 -0.308 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.337 -3.910 -0.107 1.00 0.00 H new ATOM 379 N SER A 30 0.637 -2.337 -3.344 1.00 0.00 N ATOM 380 CA SER A 30 0.320 -2.463 -4.761 1.00 0.00 C ATOM 381 C SER A 30 -1.042 -3.120 -4.957 1.00 0.00 C ATOM 382 O SER A 30 -1.283 -3.789 -5.962 1.00 0.00 O ATOM 383 CB SER A 30 1.400 -3.278 -5.476 1.00 0.00 C ATOM 384 OG SER A 30 1.412 -3.000 -6.866 1.00 0.00 O ATOM 0 H SER A 30 1.231 -3.080 -2.977 1.00 0.00 H new ATOM 0 HA SER A 30 0.286 -1.462 -5.191 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.376 -3.049 -5.048 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.223 -4.342 -5.316 1.00 0.00 H new ATOM 0 HG SER A 30 0.513 -3.132 -7.234 1.00 0.00 H new ATOM 390 N GLY A 31 -1.932 -2.925 -3.989 1.00 0.00 N ATOM 391 CA GLY A 31 -3.259 -3.504 -4.072 1.00 0.00 C ATOM 392 C GLY A 31 -4.355 -2.473 -3.887 1.00 0.00 C ATOM 393 O GLY A 31 -5.375 -2.509 -4.577 1.00 0.00 O ATOM 0 H GLY A 31 -1.757 -2.375 -3.148 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.380 -3.989 -5.041 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.362 -4.279 -3.313 1.00 0.00 H new ATOM 397 N CYS A 32 -4.147 -1.552 -2.952 1.00 0.00 N ATOM 398 CA CYS A 32 -5.125 -0.508 -2.676 1.00 0.00 C ATOM 399 C CYS A 32 -4.487 0.875 -2.774 1.00 0.00 C ATOM 400 O CYS A 32 -5.183 1.887 -2.843 1.00 0.00 O ATOM 401 CB CYS A 32 -5.733 -0.704 -1.285 1.00 0.00 C ATOM 402 SG CYS A 32 -4.515 -0.667 0.070 1.00 0.00 S ATOM 0 H CYS A 32 -3.309 -1.508 -2.372 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.915 -0.578 -3.424 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.477 0.074 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.259 -1.659 -1.261 1.00 0.00 H new ATOM 0 HG CYS A 32 -3.520 -1.453 -0.219 1.00 0.00 H new ATOM 407 N ASN A 33 -3.159 0.908 -2.779 1.00 0.00 N ATOM 408 CA ASN A 33 -2.426 2.166 -2.869 1.00 0.00 C ATOM 409 C ASN A 33 -2.798 3.095 -1.717 1.00 0.00 C ATOM 410 O ASN A 33 -2.840 4.316 -1.878 1.00 0.00 O ATOM 411 CB ASN A 33 -2.712 2.853 -4.206 1.00 0.00 C ATOM 412 CG ASN A 33 -1.756 3.997 -4.484 1.00 0.00 C ATOM 413 OD1 ASN A 33 -0.549 3.792 -4.621 1.00 0.00 O ATOM 414 ND2 ASN A 33 -2.292 5.208 -4.570 1.00 0.00 N ATOM 0 H ASN A 33 -2.568 0.079 -2.722 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.361 1.943 -2.804 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.642 2.121 -5.010 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.735 3.230 -4.207 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.699 6.016 -4.757 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.297 5.330 -4.450 1.00 0.00 H new ATOM 421 N THR A 34 -3.067 2.510 -0.554 1.00 0.00 N ATOM 422 CA THR A 34 -3.435 3.284 0.624 1.00 0.00 C ATOM 423 C THR A 34 -2.420 3.096 1.745 1.00 0.00 C ATOM 424 O THR A 34 -2.006 4.060 2.389 1.00 0.00 O ATOM 425 CB THR A 34 -4.832 2.890 1.141 1.00 0.00 C ATOM 426 OG1 THR A 34 -5.818 3.154 0.137 1.00 0.00 O ATOM 427 CG2 THR A 34 -5.175 3.655 2.410 1.00 0.00 C ATOM 0 H THR A 34 -3.037 1.502 -0.403 1.00 0.00 H new ATOM 0 HA THR A 34 -3.449 4.331 0.322 1.00 0.00 H new ATOM 0 HB THR A 34 -4.823 1.824 1.370 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.703 2.899 0.473 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.166 3.360 2.756 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.439 3.429 3.181 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.167 4.725 2.203 1.00 0.00 H new ATOM 435 N ALA A 35 -2.021 1.849 1.974 1.00 0.00 N ATOM 436 CA ALA A 35 -1.051 1.535 3.016 1.00 0.00 C ATOM 437 C ALA A 35 0.370 1.826 2.548 1.00 0.00 C ATOM 438 O ALA A 35 0.819 1.298 1.530 1.00 0.00 O ATOM 439 CB ALA A 35 -1.183 0.079 3.438 1.00 0.00 C ATOM 0 H ALA A 35 -2.355 1.039 1.451 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.259 2.171 3.876 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.453 -0.142 4.217 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.188 -0.099 3.822 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.003 -0.567 2.578 1.00 0.00 H new ATOM 445 N ARG A 36 1.074 2.670 3.296 1.00 0.00 N ATOM 446 CA ARG A 36 2.444 3.032 2.956 1.00 0.00 C ATOM 447 C ARG A 36 3.440 2.128 3.677 1.00 0.00 C ATOM 448 O ARG A 36 3.095 1.460 4.652 1.00 0.00 O ATOM 449 CB ARG A 36 2.712 4.495 3.318 1.00 0.00 C ATOM 450 CG ARG A 36 1.733 5.468 2.683 1.00 0.00 C ATOM 451 CD ARG A 36 2.227 5.950 1.327 1.00 0.00 C ATOM 452 NE ARG A 36 1.124 6.283 0.430 1.00 0.00 N ATOM 453 CZ ARG A 36 1.189 7.238 -0.491 1.00 0.00 C ATOM 454 NH1 ARG A 36 2.299 7.948 -0.637 1.00 0.00 N ATOM 455 NH2 ARG A 36 0.143 7.482 -1.270 1.00 0.00 N ATOM 0 H ARG A 36 0.718 3.116 4.141 1.00 0.00 H new ATOM 0 HA ARG A 36 2.572 2.901 1.882 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.670 4.606 4.402 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.724 4.757 3.009 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.762 4.986 2.568 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.588 6.323 3.343 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.861 6.826 1.463 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.845 5.177 0.870 1.00 0.00 H new ATOM 0 HE ARG A 36 0.256 5.753 0.515 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.106 7.761 -0.041 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.346 8.681 -1.345 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.712 6.936 -1.162 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.194 8.216 -1.977 1.00 0.00 H new ATOM 469 N TYR A 37 4.676 2.112 3.189 1.00 0.00 N ATOM 470 CA TYR A 37 5.721 1.288 3.784 1.00 0.00 C ATOM 471 C TYR A 37 7.104 1.852 3.472 1.00 0.00 C ATOM 472 O TYR A 37 7.300 2.520 2.456 1.00 0.00 O ATOM 473 CB TYR A 37 5.618 -0.150 3.274 1.00 0.00 C ATOM 474 CG TYR A 37 4.443 -0.912 3.845 1.00 0.00 C ATOM 475 CD1 TYR A 37 4.287 -1.060 5.218 1.00 0.00 C ATOM 476 CD2 TYR A 37 3.491 -1.485 3.012 1.00 0.00 C ATOM 477 CE1 TYR A 37 3.216 -1.756 5.744 1.00 0.00 C ATOM 478 CE2 TYR A 37 2.416 -2.182 3.529 1.00 0.00 C ATOM 479 CZ TYR A 37 2.283 -2.315 4.895 1.00 0.00 C ATOM 480 OH TYR A 37 1.214 -3.009 5.414 1.00 0.00 O ATOM 0 H TYR A 37 4.978 2.660 2.384 1.00 0.00 H new ATOM 0 HA TYR A 37 5.581 1.294 4.865 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.538 -0.136 2.187 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.538 -0.680 3.519 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.016 -0.623 5.885 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.593 -1.384 1.942 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.110 -1.862 6.814 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.684 -2.620 2.867 1.00 0.00 H new ATOM 0 HH TYR A 37 1.040 -3.801 4.864 1.00 0.00 H new ATOM 490 N CYS A 38 8.060 1.578 4.353 1.00 0.00 N ATOM 491 CA CYS A 38 9.426 2.057 4.174 1.00 0.00 C ATOM 492 C CYS A 38 10.163 1.221 3.131 1.00 0.00 C ATOM 493 O CYS A 38 11.350 1.426 2.881 1.00 0.00 O ATOM 494 CB CYS A 38 10.181 2.016 5.503 1.00 0.00 C ATOM 495 SG CYS A 38 10.234 0.368 6.278 1.00 0.00 S ATOM 0 H CYS A 38 7.914 1.027 5.199 1.00 0.00 H new ATOM 0 HA CYS A 38 9.380 3.088 3.822 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.202 2.362 5.339 1.00 0.00 H new ATOM 0 HB3 CYS A 38 9.714 2.716 6.195 1.00 0.00 H new ATOM 0 HG CYS A 38 9.022 -0.067 6.456 1.00 0.00 H new ATOM 500 N GLY A 39 9.449 0.277 2.525 1.00 0.00 N ATOM 501 CA GLY A 39 10.051 -0.575 1.516 1.00 0.00 C ATOM 502 C GLY A 39 9.249 -1.838 1.270 1.00 0.00 C ATOM 503 O GLY A 39 8.570 -2.335 2.169 1.00 0.00 O ATOM 0 H GLY A 39 8.465 0.087 2.715 1.00 0.00 H new ATOM 0 HA2 GLY A 39 10.143 -0.019 0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.060 -0.844 1.827 1.00 0.00 H new ATOM 507 N SER A 40 9.324 -2.356 0.049 1.00 0.00 N ATOM 508 CA SER A 40 8.595 -3.566 -0.315 1.00 0.00 C ATOM 509 C SER A 40 8.709 -4.619 0.783 1.00 0.00 C ATOM 510 O SER A 40 7.728 -5.274 1.136 1.00 0.00 O ATOM 511 CB SER A 40 9.124 -4.128 -1.635 1.00 0.00 C ATOM 512 OG SER A 40 10.517 -4.381 -1.560 1.00 0.00 O ATOM 0 H SER A 40 9.882 -1.957 -0.706 1.00 0.00 H new ATOM 0 HA SER A 40 7.544 -3.305 -0.436 1.00 0.00 H new ATOM 0 HB2 SER A 40 8.596 -5.050 -1.879 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.922 -3.423 -2.441 1.00 0.00 H new ATOM 0 HG SER A 40 10.831 -4.741 -2.416 1.00 0.00 H new ATOM 518 N PHE A 41 9.915 -4.778 1.318 1.00 0.00 N ATOM 519 CA PHE A 41 10.160 -5.753 2.375 1.00 0.00 C ATOM 520 C PHE A 41 9.208 -5.535 3.547 1.00 0.00 C ATOM 521 O PHE A 41 8.625 -6.483 4.074 1.00 0.00 O ATOM 522 CB PHE A 41 11.610 -5.662 2.856 1.00 0.00 C ATOM 523 CG PHE A 41 12.007 -6.781 3.776 1.00 0.00 C ATOM 524 CD1 PHE A 41 11.456 -6.882 5.043 1.00 0.00 C ATOM 525 CD2 PHE A 41 12.933 -7.730 3.374 1.00 0.00 C ATOM 526 CE1 PHE A 41 11.819 -7.910 5.892 1.00 0.00 C ATOM 527 CE2 PHE A 41 13.299 -8.761 4.219 1.00 0.00 C ATOM 528 CZ PHE A 41 12.743 -8.850 5.480 1.00 0.00 C ATOM 0 H PHE A 41 10.738 -4.245 1.037 1.00 0.00 H new ATOM 0 HA PHE A 41 9.982 -6.748 1.966 1.00 0.00 H new ATOM 0 HB2 PHE A 41 12.272 -5.662 1.990 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.755 -4.711 3.369 1.00 0.00 H new ATOM 0 HD1 PHE A 41 10.734 -6.149 5.371 1.00 0.00 H new ATOM 0 HD2 PHE A 41 13.373 -7.664 2.390 1.00 0.00 H new ATOM 0 HE1 PHE A 41 11.381 -7.978 6.877 1.00 0.00 H new ATOM 0 HE2 PHE A 41 14.019 -9.497 3.893 1.00 0.00 H new ATOM 0 HZ PHE A 41 13.030 -9.653 6.143 1.00 0.00 H new ATOM 538 N CYS A 42 9.057 -4.278 3.952 1.00 0.00 N ATOM 539 CA CYS A 42 8.178 -3.933 5.063 1.00 0.00 C ATOM 540 C CYS A 42 6.718 -4.186 4.700 1.00 0.00 C ATOM 541 O CYS A 42 5.875 -4.380 5.576 1.00 0.00 O ATOM 542 CB CYS A 42 8.370 -2.467 5.456 1.00 0.00 C ATOM 543 SG CYS A 42 7.711 -2.045 7.101 1.00 0.00 S ATOM 0 H CYS A 42 9.532 -3.482 3.527 1.00 0.00 H new ATOM 0 HA CYS A 42 8.439 -4.567 5.910 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.434 -2.232 5.432 1.00 0.00 H new ATOM 0 HB3 CYS A 42 7.887 -1.836 4.710 1.00 0.00 H new ATOM 0 HG CYS A 42 7.346 -0.798 7.115 1.00 0.00 H new ATOM 548 N GLN A 43 6.427 -4.182 3.403 1.00 0.00 N ATOM 549 CA GLN A 43 5.069 -4.411 2.925 1.00 0.00 C ATOM 550 C GLN A 43 4.740 -5.900 2.912 1.00 0.00 C ATOM 551 O GLN A 43 3.695 -6.320 3.412 1.00 0.00 O ATOM 552 CB GLN A 43 4.894 -3.826 1.522 1.00 0.00 C ATOM 553 CG GLN A 43 3.546 -4.142 0.894 1.00 0.00 C ATOM 554 CD GLN A 43 3.512 -3.852 -0.593 1.00 0.00 C ATOM 555 OE1 GLN A 43 3.963 -2.798 -1.042 1.00 0.00 O ATOM 556 NE2 GLN A 43 2.976 -4.788 -1.367 1.00 0.00 N ATOM 0 H GLN A 43 7.113 -4.023 2.665 1.00 0.00 H new ATOM 0 HA GLN A 43 4.382 -3.912 3.608 1.00 0.00 H new ATOM 0 HB2 GLN A 43 5.018 -2.744 1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.685 -4.209 0.877 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.309 -5.193 1.061 1.00 0.00 H new ATOM 0 HG3 GLN A 43 2.772 -3.558 1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 43 2.614 -5.647 -0.953 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.926 -4.648 -2.376 1.00 0.00 H new ATOM 565 N HIS A 44 5.637 -6.695 2.337 1.00 0.00 N ATOM 566 CA HIS A 44 5.441 -8.138 2.260 1.00 0.00 C ATOM 567 C HIS A 44 5.104 -8.715 3.631 1.00 0.00 C ATOM 568 O HIS A 44 4.167 -9.502 3.772 1.00 0.00 O ATOM 569 CB HIS A 44 6.695 -8.814 1.704 1.00 0.00 C ATOM 570 CG HIS A 44 6.689 -8.954 0.212 1.00 0.00 C ATOM 571 ND1 HIS A 44 6.148 -10.042 -0.439 1.00 0.00 N ATOM 572 CD2 HIS A 44 7.161 -8.134 -0.756 1.00 0.00 C ATOM 573 CE1 HIS A 44 6.288 -9.886 -1.743 1.00 0.00 C ATOM 574 NE2 HIS A 44 6.900 -8.736 -1.962 1.00 0.00 N ATOM 0 H HIS A 44 6.506 -6.364 1.918 1.00 0.00 H new ATOM 0 HA HIS A 44 4.604 -8.331 1.589 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.571 -8.238 2.003 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.794 -9.802 2.153 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.651 -7.183 -0.607 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.958 -10.581 -2.501 1.00 0.00 H new ATOM 0 HE2 HIS A 44 7.140 -8.357 -2.878 1.00 0.00 H new ATOM 583 N LYS A 45 5.872 -8.319 4.640 1.00 0.00 N ATOM 584 CA LYS A 45 5.655 -8.795 6.001 1.00 0.00 C ATOM 585 C LYS A 45 4.369 -8.216 6.581 1.00 0.00 C ATOM 586 O LYS A 45 3.646 -8.894 7.312 1.00 0.00 O ATOM 587 CB LYS A 45 6.843 -8.420 6.890 1.00 0.00 C ATOM 588 CG LYS A 45 6.936 -6.933 7.184 1.00 0.00 C ATOM 589 CD LYS A 45 8.249 -6.581 7.865 1.00 0.00 C ATOM 590 CE LYS A 45 8.188 -6.842 9.362 1.00 0.00 C ATOM 591 NZ LYS A 45 9.138 -5.977 10.115 1.00 0.00 N ATOM 0 H LYS A 45 6.651 -7.669 4.541 1.00 0.00 H new ATOM 0 HA LYS A 45 5.562 -9.881 5.969 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.768 -8.964 7.831 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.765 -8.745 6.407 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.845 -6.371 6.255 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.103 -6.634 7.820 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.057 -7.166 7.425 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.483 -5.531 7.687 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.174 -6.665 9.720 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.417 -7.889 9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.066 -6.185 11.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.109 -6.163 9.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.904 -4.977 9.949 1.00 0.00 H new ATOM 605 N ASP A 46 4.089 -6.961 6.250 1.00 0.00 N ATOM 606 CA ASP A 46 2.888 -6.291 6.737 1.00 0.00 C ATOM 607 C ASP A 46 1.742 -6.440 5.741 1.00 0.00 C ATOM 608 O ASP A 46 0.717 -5.767 5.855 1.00 0.00 O ATOM 609 CB ASP A 46 3.171 -4.810 6.989 1.00 0.00 C ATOM 610 CG ASP A 46 2.264 -4.220 8.052 1.00 0.00 C ATOM 611 OD1 ASP A 46 1.153 -4.755 8.247 1.00 0.00 O ATOM 612 OD2 ASP A 46 2.666 -3.223 8.688 1.00 0.00 O ATOM 0 H ASP A 46 4.677 -6.386 5.646 1.00 0.00 H new ATOM 0 HA ASP A 46 2.594 -6.761 7.675 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.210 -4.688 7.294 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.045 -4.256 6.059 1.00 0.00 H new ATOM 617 N TRP A 47 1.922 -7.324 4.767 1.00 0.00 N ATOM 618 CA TRP A 47 0.903 -7.561 3.751 1.00 0.00 C ATOM 619 C TRP A 47 -0.122 -8.581 4.234 1.00 0.00 C ATOM 620 O TRP A 47 -1.272 -8.237 4.504 1.00 0.00 O ATOM 621 CB TRP A 47 1.551 -8.046 2.453 1.00 0.00 C ATOM 622 CG TRP A 47 0.561 -8.560 1.451 1.00 0.00 C ATOM 623 CD1 TRP A 47 0.530 -9.806 0.895 1.00 0.00 C ATOM 624 CD2 TRP A 47 -0.539 -7.839 0.886 1.00 0.00 C ATOM 625 NE1 TRP A 47 -0.523 -9.904 0.018 1.00 0.00 N ATOM 626 CE2 TRP A 47 -1.195 -8.711 -0.005 1.00 0.00 C ATOM 627 CE3 TRP A 47 -1.035 -6.542 1.047 1.00 0.00 C ATOM 628 CZ2 TRP A 47 -2.319 -8.326 -0.731 1.00 0.00 C ATOM 629 CZ3 TRP A 47 -2.150 -6.162 0.325 1.00 0.00 C ATOM 630 CH2 TRP A 47 -2.783 -7.051 -0.554 1.00 0.00 C ATOM 0 H TRP A 47 2.764 -7.889 4.659 1.00 0.00 H new ATOM 0 HA TRP A 47 0.388 -6.619 3.562 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.115 -7.226 2.008 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.266 -8.836 2.685 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.230 -10.599 1.113 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -0.765 -10.731 -0.528 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.555 -5.850 1.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.807 -9.010 -1.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.541 -5.162 0.440 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.654 -6.723 -1.102 1.00 0.00 H new ATOM 641 N GLU A 48 0.304 -9.836 4.341 1.00 0.00 N ATOM 642 CA GLU A 48 -0.579 -10.905 4.792 1.00 0.00 C ATOM 643 C GLU A 48 -1.492 -10.420 5.914 1.00 0.00 C ATOM 644 O GLU A 48 -2.582 -10.954 6.119 1.00 0.00 O ATOM 645 CB GLU A 48 0.240 -12.106 5.269 1.00 0.00 C ATOM 646 CG GLU A 48 1.210 -11.774 6.391 1.00 0.00 C ATOM 647 CD GLU A 48 1.727 -13.011 7.100 1.00 0.00 C ATOM 648 OE1 GLU A 48 2.016 -14.012 6.413 1.00 0.00 O ATOM 649 OE2 GLU A 48 1.843 -12.976 8.343 1.00 0.00 O ATOM 0 H GLU A 48 1.254 -10.137 4.122 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.199 -11.209 3.949 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.440 -12.888 5.607 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.798 -12.512 4.426 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.052 -11.214 5.984 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.715 -11.125 7.114 1.00 0.00 H new ATOM 656 N LYS A 49 -1.038 -9.404 6.640 1.00 0.00 N ATOM 657 CA LYS A 49 -1.812 -8.844 7.742 1.00 0.00 C ATOM 658 C LYS A 49 -2.675 -7.680 7.265 1.00 0.00 C ATOM 659 O LYS A 49 -3.841 -7.562 7.645 1.00 0.00 O ATOM 660 CB LYS A 49 -0.880 -8.376 8.862 1.00 0.00 C ATOM 661 CG LYS A 49 -0.029 -9.489 9.449 1.00 0.00 C ATOM 662 CD LYS A 49 0.737 -9.017 10.674 1.00 0.00 C ATOM 663 CE LYS A 49 1.466 -10.167 11.352 1.00 0.00 C ATOM 664 NZ LYS A 49 2.633 -10.633 10.553 1.00 0.00 N ATOM 0 H LYS A 49 -0.137 -8.951 6.485 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.467 -9.626 8.126 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.226 -7.594 8.476 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.477 -7.928 9.657 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.666 -10.332 9.719 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.672 -9.848 8.696 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.455 -8.251 10.382 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.047 -8.555 11.380 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.805 -9.851 12.339 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.775 -10.996 11.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.357 -11.022 11.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.326 -11.371 9.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.032 -9.833 10.023 1.00 0.00 H new ATOM 678 N HIS A 50 -2.096 -6.823 6.430 1.00 0.00 N ATOM 679 CA HIS A 50 -2.813 -5.670 5.899 1.00 0.00 C ATOM 680 C HIS A 50 -3.899 -6.108 4.921 1.00 0.00 C ATOM 681 O HIS A 50 -5.057 -5.707 5.043 1.00 0.00 O ATOM 682 CB HIS A 50 -1.842 -4.713 5.207 1.00 0.00 C ATOM 683 CG HIS A 50 -2.517 -3.716 4.315 1.00 0.00 C ATOM 684 ND1 HIS A 50 -3.264 -2.662 4.795 1.00 0.00 N ATOM 685 CD2 HIS A 50 -2.552 -3.617 2.966 1.00 0.00 C ATOM 686 CE1 HIS A 50 -3.732 -1.958 3.780 1.00 0.00 C ATOM 687 NE2 HIS A 50 -3.313 -2.516 2.658 1.00 0.00 N ATOM 0 H HIS A 50 -1.132 -6.906 6.107 1.00 0.00 H new ATOM 0 HA HIS A 50 -3.288 -5.153 6.733 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.268 -4.180 5.965 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.131 -5.293 4.618 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.071 -4.280 2.262 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.352 -1.077 3.855 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.521 -2.183 1.716 1.00 0.00 H new ATOM 696 N HIS A 51 -3.517 -6.932 3.950 1.00 0.00 N ATOM 697 CA HIS A 51 -4.458 -7.424 2.951 1.00 0.00 C ATOM 698 C HIS A 51 -5.772 -7.843 3.602 1.00 0.00 C ATOM 699 O HIS A 51 -6.810 -7.912 2.942 1.00 0.00 O ATOM 700 CB HIS A 51 -3.854 -8.604 2.188 1.00 0.00 C ATOM 701 CG HIS A 51 -4.876 -9.472 1.521 1.00 0.00 C ATOM 702 ND1 HIS A 51 -5.820 -8.984 0.642 1.00 0.00 N ATOM 703 CD2 HIS A 51 -5.098 -10.804 1.607 1.00 0.00 C ATOM 704 CE1 HIS A 51 -6.578 -9.978 0.217 1.00 0.00 C ATOM 705 NE2 HIS A 51 -6.161 -11.094 0.788 1.00 0.00 N ATOM 0 H HIS A 51 -2.563 -7.273 3.834 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.662 -6.614 2.250 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -3.164 -8.224 1.434 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.269 -9.211 2.878 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -5.917 -8.008 0.364 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -4.542 -11.508 2.208 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -7.399 -9.893 -0.479 1.00 0.00 H new ATOM 714 N HIS A 52 -5.721 -8.124 4.900 1.00 0.00 N ATOM 715 CA HIS A 52 -6.908 -8.537 5.641 1.00 0.00 C ATOM 716 C HIS A 52 -7.955 -7.428 5.651 1.00 0.00 C ATOM 717 O HIS A 52 -9.066 -7.614 6.150 1.00 0.00 O ATOM 718 CB HIS A 52 -6.534 -8.915 7.075 1.00 0.00 C ATOM 719 CG HIS A 52 -5.707 -10.160 7.170 1.00 0.00 C ATOM 720 ND1 HIS A 52 -5.769 -11.177 6.242 1.00 0.00 N ATOM 721 CD2 HIS A 52 -4.794 -10.548 8.091 1.00 0.00 C ATOM 722 CE1 HIS A 52 -4.931 -12.138 6.588 1.00 0.00 C ATOM 723 NE2 HIS A 52 -4.326 -11.780 7.707 1.00 0.00 N ATOM 0 H HIS A 52 -4.870 -8.073 5.461 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.332 -9.409 5.143 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.986 -8.089 7.528 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.446 -9.049 7.656 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.490 -9.992 8.965 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.768 -13.059 6.048 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.625 -12.330 8.204 1.00 0.00 H new ATOM 732 N ILE A 53 -7.594 -6.275 5.098 1.00 0.00 N ATOM 733 CA ILE A 53 -8.503 -5.137 5.043 1.00 0.00 C ATOM 734 C ILE A 53 -8.730 -4.683 3.605 1.00 0.00 C ATOM 735 O ILE A 53 -9.805 -4.194 3.259 1.00 0.00 O ATOM 736 CB ILE A 53 -7.969 -3.950 5.867 1.00 0.00 C ATOM 737 CG1 ILE A 53 -6.936 -3.164 5.058 1.00 0.00 C ATOM 738 CG2 ILE A 53 -7.365 -4.441 7.174 1.00 0.00 C ATOM 739 CD1 ILE A 53 -6.316 -2.015 5.823 1.00 0.00 C ATOM 0 H ILE A 53 -6.679 -6.104 4.682 1.00 0.00 H new ATOM 0 HA ILE A 53 -9.450 -5.468 5.470 1.00 0.00 H new ATOM 0 HB ILE A 53 -8.801 -3.286 6.102 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.147 -3.843 4.735 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.411 -2.776 4.157 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.992 -3.590 7.745 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -8.127 -4.961 7.754 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.542 -5.124 6.961 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.593 -1.503 5.188 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -7.096 -1.315 6.123 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.812 -2.398 6.710 1.00 0.00 H new ATOM 751 N CYS A 54 -7.709 -4.849 2.770 1.00 0.00 N ATOM 752 CA CYS A 54 -7.796 -4.458 1.369 1.00 0.00 C ATOM 753 C CYS A 54 -7.861 -5.686 0.464 1.00 0.00 C ATOM 754 O CYS A 54 -7.438 -6.776 0.849 1.00 0.00 O ATOM 755 CB CYS A 54 -6.595 -3.591 0.984 1.00 0.00 C ATOM 756 SG CYS A 54 -5.058 -4.530 0.710 1.00 0.00 S ATOM 0 H CYS A 54 -6.812 -5.252 3.040 1.00 0.00 H new ATOM 0 HA CYS A 54 -8.711 -3.881 1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.836 -3.037 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -6.424 -2.856 1.771 1.00 0.00 H new ATOM 0 HG CYS A 54 -4.140 -3.735 0.246 1.00 0.00 H new ATOM 761 N SER A 55 -8.394 -5.500 -0.739 1.00 0.00 N ATOM 762 CA SER A 55 -8.519 -6.592 -1.697 1.00 0.00 C ATOM 763 C SER A 55 -7.145 -7.120 -2.100 1.00 0.00 C ATOM 764 O SER A 55 -6.813 -8.276 -1.844 1.00 0.00 O ATOM 765 CB SER A 55 -9.283 -6.126 -2.938 1.00 0.00 C ATOM 766 OG SER A 55 -8.646 -5.012 -3.540 1.00 0.00 O ATOM 0 H SER A 55 -8.746 -4.603 -1.074 1.00 0.00 H new ATOM 0 HA SER A 55 -9.074 -7.399 -1.220 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.349 -6.943 -3.656 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.304 -5.860 -2.662 1.00 0.00 H new ATOM 0 HG SER A 55 -9.152 -4.734 -4.332 1.00 0.00 H new ATOM 772 N GLY A 56 -6.351 -6.262 -2.734 1.00 0.00 N ATOM 773 CA GLY A 56 -5.023 -6.660 -3.163 1.00 0.00 C ATOM 774 C GLY A 56 -4.908 -6.764 -4.671 1.00 0.00 C ATOM 775 O GLY A 56 -5.906 -6.771 -5.392 1.00 0.00 O ATOM 0 H GLY A 56 -6.604 -5.299 -2.958 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.294 -5.938 -2.795 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.773 -7.622 -2.715 1.00 0.00 H new ATOM 779 N PRO A 57 -3.665 -6.845 -5.169 1.00 0.00 N ATOM 780 CA PRO A 57 -3.394 -6.949 -6.606 1.00 0.00 C ATOM 781 C PRO A 57 -3.817 -8.297 -7.180 1.00 0.00 C ATOM 782 O PRO A 57 -3.566 -9.343 -6.582 1.00 0.00 O ATOM 783 CB PRO A 57 -1.874 -6.784 -6.693 1.00 0.00 C ATOM 784 CG PRO A 57 -1.369 -7.225 -5.363 1.00 0.00 C ATOM 785 CD PRO A 57 -2.429 -6.841 -4.368 1.00 0.00 C ATOM 0 HA PRO A 57 -3.951 -6.209 -7.180 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -1.455 -7.390 -7.496 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.599 -5.749 -6.898 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -1.193 -8.301 -5.350 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.420 -6.744 -5.127 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -2.482 -7.551 -3.543 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -2.235 -5.861 -3.932 1.00 0.00 H new