USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 460 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 Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 143:sc= -3.61! (180deg=-6.3!) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= -0.0508 (180deg=-0.251) USER MOD Single : A 35 LYS NZ :NH3+ -113:sc= -2.54! (180deg=-5.54!) USER MOD Single : A 38 TYR OH : rot 165:sc= -0.15 USER MOD Single : A 41 LYS NZ :NH3+ -168:sc=-0.00341 (180deg=-0.245) USER MOD Single : A 43 LYS NZ :NH3+ -165:sc= -0.0186 (180deg=-0.278) USER MOD Single : A 46 SER OG : rot -57:sc= 0.57 USER MOD Single : A 50 ASN : amide:sc= -4.88! C(o=-4.9!,f=-4.9!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -2.48 K(o=-2.5,f=-9.4!) USER MOD Single : A 60 CYS SG : rot 180:sc= -0.561 USER MOD Single : A 69 GLN : amide:sc= -1.9! C(o=-1.9!,f=-4.6!) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc=-0.00636 X(o=-0.0064,f=-0.0064) USER MOD Single : B 5 GLN : amide:sc= -8.86! C(o=-8.9!,f=-14!) USER MOD Single : B 6 THR OG1 : rot 34:sc= -1.59! USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.902 -5.898 3.765 1.00 0.00 N ATOM 180 CA GLU A 19 -10.444 -7.117 3.102 1.00 0.00 C ATOM 181 C GLU A 19 -8.974 -7.016 2.701 1.00 0.00 C ATOM 182 O GLU A 19 -8.524 -5.981 2.208 1.00 0.00 O ATOM 183 CB GLU A 19 -11.300 -7.394 1.864 1.00 0.00 C ATOM 184 CG GLU A 19 -10.919 -8.673 1.134 1.00 0.00 C ATOM 185 CD GLU A 19 -11.779 -8.931 -0.088 1.00 0.00 C ATOM 186 OE1 GLU A 19 -12.670 -8.105 -0.376 1.00 0.00 O ATOM 187 OE2 GLU A 19 -11.561 -9.962 -0.759 1.00 0.00 O ATOM 0 HA GLU A 19 -10.547 -7.940 3.809 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.347 -7.454 2.162 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -11.212 -6.553 1.176 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.874 -8.615 0.831 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.006 -9.517 1.819 1.00 0.00 H new ATOM 194 N GLU A 20 -8.233 -8.102 2.907 1.00 0.00 N ATOM 195 CA GLU A 20 -6.815 -8.144 2.560 1.00 0.00 C ATOM 196 C GLU A 20 -6.623 -8.386 1.064 1.00 0.00 C ATOM 197 O GLU A 20 -7.293 -9.234 0.473 1.00 0.00 O ATOM 198 CB GLU A 20 -6.102 -9.238 3.356 1.00 0.00 C ATOM 199 CG GLU A 20 -6.182 -9.049 4.862 1.00 0.00 C ATOM 200 CD GLU A 20 -5.501 -10.166 5.630 1.00 0.00 C ATOM 201 OE1 GLU A 20 -4.953 -11.084 4.984 1.00 0.00 O ATOM 202 OE2 GLU A 20 -5.517 -10.123 6.878 1.00 0.00 O ATOM 0 H GLU A 20 -8.592 -8.966 3.313 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.381 -7.177 2.813 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.535 -10.204 3.097 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.054 -9.268 3.058 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.723 -8.097 5.129 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.228 -8.993 5.162 1.00 0.00 H new ATOM 209 N TYR A 21 -5.702 -7.641 0.461 1.00 0.00 N ATOM 210 CA TYR A 21 -5.414 -7.777 -0.966 1.00 0.00 C ATOM 211 C TYR A 21 -3.941 -8.101 -1.200 1.00 0.00 C ATOM 212 O TYR A 21 -3.060 -7.524 -0.565 1.00 0.00 O ATOM 213 CB TYR A 21 -5.800 -6.498 -1.715 1.00 0.00 C ATOM 214 CG TYR A 21 -7.287 -6.355 -1.954 1.00 0.00 C ATOM 215 CD1 TYR A 21 -8.192 -6.384 -0.899 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.787 -6.190 -3.239 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.551 -6.254 -1.120 1.00 0.00 C ATOM 218 CE2 TYR A 21 -9.143 -6.058 -3.468 1.00 0.00 C ATOM 219 CZ TYR A 21 -10.021 -6.092 -2.406 1.00 0.00 C ATOM 220 OH TYR A 21 -11.372 -5.962 -2.629 1.00 0.00 O ATOM 0 H TYR A 21 -5.141 -6.935 0.938 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.010 -8.604 -1.351 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.448 -5.636 -1.148 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.284 -6.481 -2.675 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.828 -6.510 0.110 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.103 -6.164 -4.075 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.241 -6.279 -0.289 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.513 -5.929 -4.474 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.536 -5.855 -3.589 1.00 0.00 H new ATOM 230 N VAL A 22 -3.684 -9.038 -2.110 1.00 0.00 N ATOM 231 CA VAL A 22 -2.320 -9.457 -2.426 1.00 0.00 C ATOM 232 C VAL A 22 -1.444 -8.274 -2.832 1.00 0.00 C ATOM 233 O VAL A 22 -1.887 -7.371 -3.541 1.00 0.00 O ATOM 234 CB VAL A 22 -2.302 -10.506 -3.559 1.00 0.00 C ATOM 235 CG1 VAL A 22 -0.891 -11.030 -3.784 1.00 0.00 C ATOM 236 CG2 VAL A 22 -3.259 -11.646 -3.246 1.00 0.00 C ATOM 0 H VAL A 22 -4.405 -9.523 -2.643 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.916 -9.901 -1.516 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.635 -10.025 -4.479 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.900 -11.768 -4.586 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.235 -10.204 -4.059 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.525 -11.494 -2.868 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.233 -12.376 -4.055 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.960 -12.127 -2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.271 -11.254 -3.143 1.00 0.00 H new ATOM 246 N VAL A 23 -0.191 -8.296 -2.379 1.00 0.00 N ATOM 247 CA VAL A 23 0.766 -7.240 -2.693 1.00 0.00 C ATOM 248 C VAL A 23 2.142 -7.833 -2.973 1.00 0.00 C ATOM 249 O VAL A 23 2.653 -8.631 -2.187 1.00 0.00 O ATOM 250 CB VAL A 23 0.888 -6.223 -1.541 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.858 -5.109 -1.908 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.473 -5.655 -1.178 1.00 0.00 C ATOM 0 H VAL A 23 0.185 -9.039 -1.790 1.00 0.00 H new ATOM 0 HA VAL A 23 0.395 -6.725 -3.579 1.00 0.00 H new ATOM 0 HB VAL A 23 1.282 -6.743 -0.668 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.930 -4.402 -1.082 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.842 -5.534 -2.108 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.498 -4.592 -2.798 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.363 -4.940 -0.363 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.901 -5.153 -2.046 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.133 -6.464 -0.864 1.00 0.00 H new ATOM 262 N GLU A 24 2.734 -7.447 -4.098 1.00 0.00 N ATOM 263 CA GLU A 24 4.047 -7.954 -4.479 1.00 0.00 C ATOM 264 C GLU A 24 5.169 -7.179 -3.793 1.00 0.00 C ATOM 265 O GLU A 24 5.984 -7.761 -3.077 1.00 0.00 O ATOM 266 CB GLU A 24 4.222 -7.885 -5.998 1.00 0.00 C ATOM 267 CG GLU A 24 5.562 -8.420 -6.481 1.00 0.00 C ATOM 268 CD GLU A 24 5.706 -8.370 -7.991 1.00 0.00 C ATOM 269 OE1 GLU A 24 4.760 -7.909 -8.664 1.00 0.00 O ATOM 270 OE2 GLU A 24 6.767 -8.792 -8.499 1.00 0.00 O ATOM 0 H GLU A 24 2.327 -6.787 -4.760 1.00 0.00 H new ATOM 0 HA GLU A 24 4.106 -8.993 -4.154 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.421 -8.451 -6.474 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.116 -6.849 -6.321 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.365 -7.841 -6.025 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.680 -9.450 -6.143 1.00 0.00 H new ATOM 277 N LYS A 25 5.210 -5.868 -4.027 1.00 0.00 N ATOM 278 CA LYS A 25 6.245 -5.008 -3.446 1.00 0.00 C ATOM 279 C LYS A 25 5.817 -3.556 -3.429 1.00 0.00 C ATOM 280 O LYS A 25 5.235 -3.050 -4.389 1.00 0.00 O ATOM 281 CB LYS A 25 7.551 -5.131 -4.237 1.00 0.00 C ATOM 282 CG LYS A 25 8.319 -6.420 -3.985 1.00 0.00 C ATOM 283 CD LYS A 25 8.778 -6.539 -2.537 1.00 0.00 C ATOM 284 CE LYS A 25 9.812 -5.478 -2.176 1.00 0.00 C ATOM 285 NZ LYS A 25 9.228 -4.108 -2.125 1.00 0.00 N ATOM 0 H LYS A 25 4.538 -5.376 -4.616 1.00 0.00 H new ATOM 0 HA LYS A 25 6.400 -5.341 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.325 -5.059 -5.301 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.193 -4.286 -3.989 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.688 -7.273 -4.236 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.186 -6.460 -4.644 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.917 -6.446 -1.875 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.202 -7.529 -2.371 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.252 -5.718 -1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.620 -5.498 -2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.670 -3.571 -1.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.403 -3.622 -3.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.203 -4.173 -1.960 1.00 0.00 H new ATOM 299 N VAL A 26 6.139 -2.885 -2.334 1.00 0.00 N ATOM 300 CA VAL A 26 5.822 -1.482 -2.186 1.00 0.00 C ATOM 301 C VAL A 26 6.508 -0.677 -3.281 1.00 0.00 C ATOM 302 O VAL A 26 7.713 -0.810 -3.500 1.00 0.00 O ATOM 303 CB VAL A 26 6.246 -0.957 -0.799 1.00 0.00 C ATOM 304 CG1 VAL A 26 6.784 0.448 -0.903 1.00 0.00 C ATOM 305 CG2 VAL A 26 5.077 -0.981 0.159 1.00 0.00 C ATOM 0 H VAL A 26 6.621 -3.296 -1.535 1.00 0.00 H new ATOM 0 HA VAL A 26 4.742 -1.366 -2.275 1.00 0.00 H new ATOM 0 HB VAL A 26 7.031 -1.611 -0.419 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.077 0.799 0.086 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.651 0.458 -1.563 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.013 1.104 -1.307 1.00 0.00 H new ATOM 0 HG21 VAL A 26 5.396 -0.607 1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.277 -0.350 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL A 26 4.714 -2.003 0.265 1.00 0.00 H new ATOM 315 N LEU A 27 5.735 0.145 -3.972 1.00 0.00 N ATOM 316 CA LEU A 27 6.271 0.955 -5.051 1.00 0.00 C ATOM 317 C LEU A 27 6.882 2.254 -4.541 1.00 0.00 C ATOM 318 O LEU A 27 7.916 2.687 -5.050 1.00 0.00 O ATOM 319 CB LEU A 27 5.188 1.258 -6.090 1.00 0.00 C ATOM 320 CG LEU A 27 4.649 0.039 -6.843 1.00 0.00 C ATOM 321 CD1 LEU A 27 3.578 0.457 -7.837 1.00 0.00 C ATOM 322 CD2 LEU A 27 5.779 -0.690 -7.555 1.00 0.00 C ATOM 0 H LEU A 27 4.736 0.268 -3.805 1.00 0.00 H new ATOM 0 HA LEU A 27 7.066 0.375 -5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.356 1.754 -5.590 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.591 1.965 -6.816 1.00 0.00 H new ATOM 0 HG LEU A 27 4.201 -0.642 -6.119 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.207 -0.422 -8.363 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.756 0.936 -7.306 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.003 1.157 -8.556 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.378 -1.554 -8.085 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.255 -0.016 -8.267 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.515 -1.023 -6.823 1.00 0.00 H new ATOM 334 N ASP A 28 6.250 2.882 -3.547 1.00 0.00 N ATOM 335 CA ASP A 28 6.769 4.147 -3.017 1.00 0.00 C ATOM 336 C ASP A 28 6.211 4.475 -1.632 1.00 0.00 C ATOM 337 O ASP A 28 5.845 3.587 -0.862 1.00 0.00 O ATOM 338 CB ASP A 28 6.437 5.299 -3.977 1.00 0.00 C ATOM 339 CG ASP A 28 7.222 5.242 -5.272 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.468 5.306 -5.215 1.00 0.00 O ATOM 341 OD2 ASP A 28 6.591 5.132 -6.344 1.00 0.00 O ATOM 0 H ASP A 28 5.397 2.546 -3.100 1.00 0.00 H new ATOM 0 HA ASP A 28 7.849 4.029 -2.924 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.371 5.278 -4.205 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.638 6.248 -3.479 1.00 0.00 H new ATOM 346 N ARG A 29 6.163 5.775 -1.334 1.00 0.00 N ATOM 347 CA ARG A 29 5.667 6.280 -0.058 1.00 0.00 C ATOM 348 C ARG A 29 5.474 7.791 -0.134 1.00 0.00 C ATOM 349 O ARG A 29 6.344 8.506 -0.634 1.00 0.00 O ATOM 350 CB ARG A 29 6.649 5.948 1.067 1.00 0.00 C ATOM 351 CG ARG A 29 6.295 6.603 2.394 1.00 0.00 C ATOM 352 CD ARG A 29 7.397 6.416 3.424 1.00 0.00 C ATOM 353 NE ARG A 29 7.060 7.036 4.702 1.00 0.00 N ATOM 354 CZ ARG A 29 7.856 7.014 5.768 1.00 0.00 C ATOM 355 NH1 ARG A 29 9.034 6.407 5.708 1.00 0.00 N ATOM 356 NH2 ARG A 29 7.477 7.602 6.893 1.00 0.00 N ATOM 0 H ARG A 29 6.469 6.507 -1.975 1.00 0.00 H new ATOM 0 HA ARG A 29 4.711 5.802 0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.683 4.867 1.202 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.649 6.264 0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.118 7.667 2.239 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.366 6.178 2.774 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.577 5.351 3.573 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.324 6.846 3.045 1.00 0.00 H new ATOM 0 HE ARG A 29 6.162 7.514 4.782 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.332 5.956 4.843 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.642 6.392 6.527 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.573 8.073 6.943 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.089 7.584 7.709 1.00 0.00 H new ATOM 370 N ARG A 30 4.342 8.278 0.362 1.00 0.00 N ATOM 371 CA ARG A 30 4.067 9.711 0.338 1.00 0.00 C ATOM 372 C ARG A 30 3.097 10.120 1.436 1.00 0.00 C ATOM 373 O ARG A 30 2.127 9.416 1.721 1.00 0.00 O ATOM 374 CB ARG A 30 3.476 10.130 -1.009 1.00 0.00 C ATOM 375 CG ARG A 30 2.077 9.582 -1.249 1.00 0.00 C ATOM 376 CD ARG A 30 1.398 10.266 -2.424 1.00 0.00 C ATOM 377 NE ARG A 30 2.227 10.237 -3.621 1.00 0.00 N ATOM 378 CZ ARG A 30 1.835 10.697 -4.806 1.00 0.00 C ATOM 379 NH1 ARG A 30 0.621 11.213 -4.955 1.00 0.00 N ATOM 380 NH2 ARG A 30 2.657 10.639 -5.845 1.00 0.00 N ATOM 0 H ARG A 30 3.607 7.709 0.782 1.00 0.00 H new ATOM 0 HA ARG A 30 5.021 10.212 0.501 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.446 11.218 -1.062 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.134 9.790 -1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.134 8.510 -1.436 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.474 9.718 -0.351 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.446 9.776 -2.629 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.174 11.300 -2.162 1.00 0.00 H new ATOM 0 HE ARG A 30 3.164 9.840 -3.546 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.015 11.258 -4.159 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.325 11.565 -5.865 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.590 10.242 -5.736 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.356 10.992 -6.754 1.00 0.00 H new ATOM 394 N VAL A 31 3.341 11.286 2.015 1.00 0.00 N ATOM 395 CA VAL A 31 2.465 11.820 3.041 1.00 0.00 C ATOM 396 C VAL A 31 1.788 13.084 2.539 1.00 0.00 C ATOM 397 O VAL A 31 2.412 13.930 1.899 1.00 0.00 O ATOM 398 CB VAL A 31 3.195 12.116 4.367 1.00 0.00 C ATOM 399 CG1 VAL A 31 2.380 13.073 5.221 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.431 10.831 5.134 1.00 0.00 C ATOM 0 H VAL A 31 4.140 11.879 1.790 1.00 0.00 H new ATOM 0 HA VAL A 31 1.723 11.049 3.250 1.00 0.00 H new ATOM 0 HB VAL A 31 4.154 12.577 4.133 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.910 13.271 6.153 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.234 14.008 4.681 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.410 12.627 5.443 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.947 11.054 6.068 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.474 10.357 5.352 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.042 10.156 4.534 1.00 0.00 H new ATOM 410 N VAL A 32 0.507 13.196 2.834 1.00 0.00 N ATOM 411 CA VAL A 32 -0.280 14.340 2.426 1.00 0.00 C ATOM 412 C VAL A 32 -1.542 14.401 3.265 1.00 0.00 C ATOM 413 O VAL A 32 -2.200 13.383 3.475 1.00 0.00 O ATOM 414 CB VAL A 32 -0.627 14.281 0.921 1.00 0.00 C ATOM 415 CG1 VAL A 32 -1.051 12.877 0.517 1.00 0.00 C ATOM 416 CG2 VAL A 32 -1.709 15.295 0.577 1.00 0.00 C ATOM 0 H VAL A 32 -0.015 12.497 3.362 1.00 0.00 H new ATOM 0 HA VAL A 32 0.308 15.244 2.585 1.00 0.00 H new ATOM 0 HB VAL A 32 0.269 14.537 0.356 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.290 12.861 -0.546 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.237 12.180 0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.930 12.583 1.091 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.938 15.236 -0.487 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.608 15.078 1.154 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.357 16.298 0.818 1.00 0.00 H new ATOM 426 N LYS A 33 -1.846 15.587 3.777 1.00 0.00 N ATOM 427 CA LYS A 33 -3.005 15.777 4.637 1.00 0.00 C ATOM 428 C LYS A 33 -2.743 15.125 5.998 1.00 0.00 C ATOM 429 O LYS A 33 -3.668 14.830 6.755 1.00 0.00 O ATOM 430 CB LYS A 33 -4.267 15.200 3.974 1.00 0.00 C ATOM 431 CG LYS A 33 -5.547 15.407 4.771 1.00 0.00 C ATOM 432 CD LYS A 33 -6.778 14.982 3.981 1.00 0.00 C ATOM 433 CE LYS A 33 -6.964 15.829 2.732 1.00 0.00 C ATOM 434 NZ LYS A 33 -7.113 17.275 3.056 1.00 0.00 N ATOM 0 H LYS A 33 -1.303 16.434 3.610 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.173 16.843 4.790 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.387 15.656 2.992 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.122 14.132 3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.495 14.836 5.698 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.637 16.457 5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.685 13.933 3.699 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.663 15.065 4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.109 15.692 2.070 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.845 15.486 2.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.470 17.783 2.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.784 17.387 3.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.189 17.666 3.330 1.00 0.00 H new ATOM 448 N GLY A 34 -1.457 14.917 6.309 1.00 0.00 N ATOM 449 CA GLY A 34 -1.086 14.322 7.579 1.00 0.00 C ATOM 450 C GLY A 34 -1.158 12.809 7.568 1.00 0.00 C ATOM 451 O GLY A 34 -0.556 12.148 8.416 1.00 0.00 O ATOM 0 H GLY A 34 -0.672 15.152 5.701 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.072 14.630 7.836 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.743 14.706 8.359 1.00 0.00 H new ATOM 455 N LYS A 35 -1.895 12.257 6.615 1.00 0.00 N ATOM 456 CA LYS A 35 -2.046 10.819 6.505 1.00 0.00 C ATOM 457 C LYS A 35 -0.925 10.216 5.674 1.00 0.00 C ATOM 458 O LYS A 35 -0.317 10.890 4.844 1.00 0.00 O ATOM 459 CB LYS A 35 -3.400 10.478 5.898 1.00 0.00 C ATOM 460 CG LYS A 35 -3.581 10.990 4.485 1.00 0.00 C ATOM 461 CD LYS A 35 -4.975 10.697 3.960 1.00 0.00 C ATOM 462 CE LYS A 35 -5.249 9.201 3.864 1.00 0.00 C ATOM 463 NZ LYS A 35 -5.481 8.582 5.198 1.00 0.00 N ATOM 0 H LYS A 35 -2.399 12.789 5.905 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.991 10.392 7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.527 9.395 5.902 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.186 10.894 6.529 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.401 12.065 4.461 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.841 10.528 3.832 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.713 11.159 4.616 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.094 11.151 2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.121 9.033 3.232 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.405 8.710 3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.701 7.930 5.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.525 9.326 5.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.379 8.057 5.186 1.00 0.00 H new ATOM 477 N VAL A 36 -0.656 8.942 5.911 1.00 0.00 N ATOM 478 CA VAL A 36 0.394 8.236 5.191 1.00 0.00 C ATOM 479 C VAL A 36 -0.196 7.238 4.203 1.00 0.00 C ATOM 480 O VAL A 36 -1.193 6.580 4.497 1.00 0.00 O ATOM 481 CB VAL A 36 1.334 7.485 6.155 1.00 0.00 C ATOM 482 CG1 VAL A 36 2.524 6.912 5.402 1.00 0.00 C ATOM 483 CG2 VAL A 36 1.797 8.401 7.278 1.00 0.00 C ATOM 0 H VAL A 36 -1.151 8.374 6.598 1.00 0.00 H new ATOM 0 HA VAL A 36 0.966 8.990 4.650 1.00 0.00 H new ATOM 0 HB VAL A 36 0.780 6.658 6.599 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.176 6.386 6.099 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.172 6.217 4.639 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.078 7.722 4.927 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.459 7.851 7.947 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.332 9.252 6.856 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.932 8.757 7.837 1.00 0.00 H new ATOM 493 N GLU A 37 0.424 7.130 3.033 1.00 0.00 N ATOM 494 CA GLU A 37 -0.048 6.205 2.003 1.00 0.00 C ATOM 495 C GLU A 37 1.114 5.679 1.164 1.00 0.00 C ATOM 496 O GLU A 37 1.968 6.443 0.712 1.00 0.00 O ATOM 497 CB GLU A 37 -1.081 6.888 1.105 1.00 0.00 C ATOM 498 CG GLU A 37 -0.552 8.120 0.393 1.00 0.00 C ATOM 499 CD GLU A 37 -1.620 8.832 -0.414 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.182 8.209 -1.339 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.898 10.014 -0.119 1.00 0.00 O ATOM 0 H GLU A 37 1.251 7.668 2.773 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.519 5.358 2.502 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.433 6.173 0.362 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.944 7.170 1.708 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.137 8.810 1.128 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.265 7.830 -0.268 1.00 0.00 H new ATOM 508 N TYR A 38 1.139 4.363 0.963 1.00 0.00 N ATOM 509 CA TYR A 38 2.193 3.718 0.182 1.00 0.00 C ATOM 510 C TYR A 38 1.659 3.156 -1.129 1.00 0.00 C ATOM 511 O TYR A 38 0.619 2.501 -1.159 1.00 0.00 O ATOM 512 CB TYR A 38 2.840 2.580 0.976 1.00 0.00 C ATOM 513 CG TYR A 38 3.729 3.034 2.111 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.210 3.716 3.205 1.00 0.00 C ATOM 515 CD2 TYR A 38 5.091 2.766 2.090 1.00 0.00 C ATOM 516 CE1 TYR A 38 4.027 4.118 4.244 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.913 3.162 3.126 1.00 0.00 C ATOM 518 CZ TYR A 38 5.377 3.839 4.201 1.00 0.00 C ATOM 519 OH TYR A 38 6.191 4.236 5.236 1.00 0.00 O ATOM 0 H TYR A 38 0.438 3.720 1.332 1.00 0.00 H new ATOM 0 HA TYR A 38 2.935 4.485 -0.038 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.053 1.943 1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.428 1.966 0.294 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.153 3.935 3.243 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.515 2.238 1.248 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.610 4.649 5.087 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.970 2.943 3.095 1.00 0.00 H new ATOM 0 HH TYR A 38 7.049 3.766 5.177 1.00 0.00 H new ATOM 529 N LEU A 39 2.400 3.391 -2.206 1.00 0.00 N ATOM 530 CA LEU A 39 2.024 2.880 -3.516 1.00 0.00 C ATOM 531 C LEU A 39 2.305 1.383 -3.569 1.00 0.00 C ATOM 532 O LEU A 39 3.233 0.906 -2.918 1.00 0.00 O ATOM 533 CB LEU A 39 2.797 3.612 -4.614 1.00 0.00 C ATOM 534 CG LEU A 39 2.396 3.256 -6.046 1.00 0.00 C ATOM 535 CD1 LEU A 39 0.901 3.438 -6.247 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.171 4.108 -7.037 1.00 0.00 C ATOM 0 H LEU A 39 3.264 3.932 -2.196 1.00 0.00 H new ATOM 0 HA LEU A 39 0.960 3.051 -3.681 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.666 4.685 -4.474 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.859 3.402 -4.489 1.00 0.00 H new ATOM 0 HG LEU A 39 2.639 2.208 -6.220 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.638 3.179 -7.273 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.360 2.789 -5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.632 4.476 -6.054 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.876 3.844 -8.053 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.955 5.161 -6.858 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.239 3.931 -6.912 1.00 0.00 H new ATOM 548 N LEU A 40 1.496 0.636 -4.314 1.00 0.00 N ATOM 549 CA LEU A 40 1.679 -0.811 -4.395 1.00 0.00 C ATOM 550 C LEU A 40 1.394 -1.351 -5.792 1.00 0.00 C ATOM 551 O LEU A 40 0.402 -0.988 -6.422 1.00 0.00 O ATOM 552 CB LEU A 40 0.771 -1.499 -3.372 1.00 0.00 C ATOM 553 CG LEU A 40 1.060 -1.134 -1.915 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.014 -1.717 -0.987 1.00 0.00 C ATOM 555 CD2 LEU A 40 2.438 -1.620 -1.512 1.00 0.00 C ATOM 0 H LEU A 40 0.718 1.001 -4.863 1.00 0.00 H new ATOM 0 HA LEU A 40 2.724 -1.027 -4.173 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.265 -1.246 -3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.868 -2.578 -3.488 1.00 0.00 H new ATOM 0 HG LEU A 40 1.026 -0.048 -1.830 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.246 -1.441 0.042 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.968 -1.327 -1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.011 -2.803 -1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.629 -1.353 -0.473 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.489 -2.703 -1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.189 -1.154 -2.150 1.00 0.00 H new ATOM 567 N LYS A 41 2.275 -2.234 -6.261 1.00 0.00 N ATOM 568 CA LYS A 41 2.131 -2.849 -7.576 1.00 0.00 C ATOM 569 C LYS A 41 1.203 -4.060 -7.494 1.00 0.00 C ATOM 570 O LYS A 41 1.644 -5.203 -7.622 1.00 0.00 O ATOM 571 CB LYS A 41 3.500 -3.268 -8.122 1.00 0.00 C ATOM 572 CG LYS A 41 3.451 -3.859 -9.523 1.00 0.00 C ATOM 573 CD LYS A 41 2.935 -2.854 -10.540 1.00 0.00 C ATOM 574 CE LYS A 41 2.867 -3.457 -11.934 1.00 0.00 C ATOM 575 NZ LYS A 41 4.204 -3.910 -12.409 1.00 0.00 N ATOM 0 H LYS A 41 3.100 -2.540 -5.745 1.00 0.00 H new ATOM 0 HA LYS A 41 1.694 -2.117 -8.256 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.159 -2.400 -8.127 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.942 -3.999 -7.445 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.448 -4.191 -9.813 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.809 -4.740 -9.524 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.944 -2.510 -10.243 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.586 -1.980 -10.552 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.178 -4.301 -11.931 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.465 -2.720 -12.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.157 -4.124 -13.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.904 -3.158 -12.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.486 -4.765 -11.888 1.00 0.00 H new ATOM 589 N TRP A 42 -0.081 -3.802 -7.258 1.00 0.00 N ATOM 590 CA TRP A 42 -1.067 -4.872 -7.137 1.00 0.00 C ATOM 591 C TRP A 42 -0.994 -5.828 -8.323 1.00 0.00 C ATOM 592 O TRP A 42 -0.840 -5.403 -9.468 1.00 0.00 O ATOM 593 CB TRP A 42 -2.477 -4.292 -7.021 1.00 0.00 C ATOM 594 CG TRP A 42 -2.572 -3.172 -6.033 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.431 -1.839 -6.293 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.803 -3.285 -4.625 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.571 -1.117 -5.135 1.00 0.00 N ATOM 598 CE2 TRP A 42 -2.799 -1.981 -4.097 1.00 0.00 C ATOM 599 CE3 TRP A 42 -3.019 -4.362 -3.760 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -2.999 -1.725 -2.746 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.217 -4.105 -2.415 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.206 -2.795 -1.920 1.00 0.00 C ATOM 0 H TRP A 42 -0.462 -2.863 -7.147 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.837 -5.432 -6.231 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.798 -3.934 -7.999 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.167 -5.084 -6.730 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.238 -1.415 -7.267 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.514 -0.101 -5.059 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.031 -5.375 -4.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -2.991 -0.716 -2.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.383 -4.928 -1.736 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -3.364 -2.626 -0.865 1.00 0.00 H new ATOM 613 N LYS A 43 -1.092 -7.120 -8.031 1.00 0.00 N ATOM 614 CA LYS A 43 -1.026 -8.149 -9.063 1.00 0.00 C ATOM 615 C LYS A 43 -2.124 -7.967 -10.097 1.00 0.00 C ATOM 616 O LYS A 43 -3.278 -7.711 -9.758 1.00 0.00 O ATOM 617 CB LYS A 43 -1.114 -9.548 -8.437 1.00 0.00 C ATOM 618 CG LYS A 43 -2.492 -9.907 -7.889 1.00 0.00 C ATOM 619 CD LYS A 43 -2.896 -9.016 -6.725 1.00 0.00 C ATOM 620 CE LYS A 43 -4.285 -9.362 -6.214 1.00 0.00 C ATOM 621 NZ LYS A 43 -5.328 -9.174 -7.261 1.00 0.00 N ATOM 0 H LYS A 43 -1.218 -7.481 -7.085 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.066 -8.049 -9.569 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.831 -10.287 -9.187 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.386 -9.618 -7.629 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.232 -9.820 -8.685 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.493 -10.948 -7.565 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.173 -9.122 -5.916 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.872 -7.972 -7.039 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.298 -10.397 -5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.520 -8.738 -5.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.269 -9.171 -6.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.172 -8.268 -7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.273 -9.951 -7.950 1.00 0.00 H new ATOM 635 N GLY A 44 -1.747 -8.089 -11.367 1.00 0.00 N ATOM 636 CA GLY A 44 -2.701 -7.920 -12.441 1.00 0.00 C ATOM 637 C GLY A 44 -3.017 -6.459 -12.685 1.00 0.00 C ATOM 638 O GLY A 44 -3.254 -6.047 -13.821 1.00 0.00 O ATOM 0 H GLY A 44 -0.796 -8.302 -11.668 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.304 -8.364 -13.354 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.619 -8.456 -12.200 1.00 0.00 H new ATOM 642 N PHE A 45 -3.021 -5.675 -11.611 1.00 0.00 N ATOM 643 CA PHE A 45 -3.312 -4.254 -11.704 1.00 0.00 C ATOM 644 C PHE A 45 -2.158 -3.491 -12.349 1.00 0.00 C ATOM 645 O PHE A 45 -1.006 -3.616 -11.932 1.00 0.00 O ATOM 646 CB PHE A 45 -3.618 -3.676 -10.317 1.00 0.00 C ATOM 647 CG PHE A 45 -4.927 -4.143 -9.735 1.00 0.00 C ATOM 648 CD1 PHE A 45 -5.247 -5.491 -9.685 1.00 0.00 C ATOM 649 CD2 PHE A 45 -5.840 -3.227 -9.237 1.00 0.00 C ATOM 650 CE1 PHE A 45 -6.448 -5.915 -9.151 1.00 0.00 C ATOM 651 CE2 PHE A 45 -7.044 -3.646 -8.702 1.00 0.00 C ATOM 652 CZ PHE A 45 -7.347 -4.992 -8.660 1.00 0.00 C ATOM 0 H PHE A 45 -2.825 -6.004 -10.666 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.191 -4.137 -12.338 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.812 -3.947 -9.636 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.628 -2.588 -10.382 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.548 -6.219 -10.069 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -5.608 -2.173 -9.267 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -6.683 -6.969 -9.118 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.746 -2.921 -8.318 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.287 -5.322 -8.243 1.00 0.00 H new ATOM 662 N SER A 46 -2.478 -2.696 -13.368 1.00 0.00 N ATOM 663 CA SER A 46 -1.474 -1.907 -14.072 1.00 0.00 C ATOM 664 C SER A 46 -1.104 -0.658 -13.274 1.00 0.00 C ATOM 665 O SER A 46 -1.424 -0.549 -12.090 1.00 0.00 O ATOM 666 CB SER A 46 -1.982 -1.513 -15.460 1.00 0.00 C ATOM 667 OG SER A 46 -3.163 -0.737 -15.372 1.00 0.00 O ATOM 0 H SER A 46 -3.427 -2.582 -13.724 1.00 0.00 H new ATOM 0 HA SER A 46 -0.580 -2.520 -14.184 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.211 -0.949 -15.985 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.176 -2.410 -16.047 1.00 0.00 H new ATOM 0 HG SER A 46 -3.845 -1.235 -14.875 1.00 0.00 H new ATOM 673 N ASP A 47 -0.424 0.279 -13.930 1.00 0.00 N ATOM 674 CA ASP A 47 -0.003 1.519 -13.284 1.00 0.00 C ATOM 675 C ASP A 47 -1.204 2.324 -12.795 1.00 0.00 C ATOM 676 O ASP A 47 -1.248 2.751 -11.641 1.00 0.00 O ATOM 677 CB ASP A 47 0.826 2.366 -14.250 1.00 0.00 C ATOM 678 CG ASP A 47 2.076 1.650 -14.722 1.00 0.00 C ATOM 679 OD1 ASP A 47 1.946 0.572 -15.340 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.186 2.168 -14.474 1.00 0.00 O ATOM 0 H ASP A 47 -0.152 0.203 -14.910 1.00 0.00 H new ATOM 0 HA ASP A 47 0.607 1.253 -12.421 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.215 2.631 -15.113 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.108 3.298 -13.761 1.00 0.00 H new ATOM 685 N GLU A 48 -2.174 2.531 -13.680 1.00 0.00 N ATOM 686 CA GLU A 48 -3.371 3.287 -13.343 1.00 0.00 C ATOM 687 C GLU A 48 -4.167 2.596 -12.241 1.00 0.00 C ATOM 688 O GLU A 48 -4.671 3.245 -11.324 1.00 0.00 O ATOM 689 CB GLU A 48 -4.242 3.460 -14.587 1.00 0.00 C ATOM 690 CG GLU A 48 -3.565 4.232 -15.711 1.00 0.00 C ATOM 691 CD GLU A 48 -3.250 5.668 -15.336 1.00 0.00 C ATOM 692 OE1 GLU A 48 -2.457 5.878 -14.392 1.00 0.00 O ATOM 693 OE2 GLU A 48 -3.794 6.584 -15.987 1.00 0.00 O ATOM 0 H GLU A 48 -2.152 2.184 -14.639 1.00 0.00 H new ATOM 0 HA GLU A 48 -3.064 4.266 -12.975 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.529 2.476 -14.957 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.160 3.976 -14.307 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.642 3.724 -15.989 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.210 4.225 -16.590 1.00 0.00 H new ATOM 700 N ASP A 49 -4.282 1.276 -12.345 1.00 0.00 N ATOM 701 CA ASP A 49 -5.022 0.488 -11.370 1.00 0.00 C ATOM 702 C ASP A 49 -4.432 0.622 -9.967 1.00 0.00 C ATOM 703 O ASP A 49 -5.165 0.586 -8.978 1.00 0.00 O ATOM 704 CB ASP A 49 -5.040 -0.979 -11.796 1.00 0.00 C ATOM 705 CG ASP A 49 -5.819 -1.198 -13.079 1.00 0.00 C ATOM 706 OD1 ASP A 49 -5.459 -0.583 -14.104 1.00 0.00 O ATOM 707 OD2 ASP A 49 -6.790 -1.984 -13.057 1.00 0.00 O ATOM 0 H ASP A 49 -3.869 0.728 -13.100 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.042 0.871 -11.335 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.016 -1.328 -11.931 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.479 -1.580 -11.000 1.00 0.00 H new ATOM 712 N ASN A 50 -3.112 0.769 -9.883 1.00 0.00 N ATOM 713 CA ASN A 50 -2.438 0.900 -8.593 1.00 0.00 C ATOM 714 C ASN A 50 -3.086 1.985 -7.736 1.00 0.00 C ATOM 715 O ASN A 50 -3.550 3.003 -8.248 1.00 0.00 O ATOM 716 CB ASN A 50 -0.952 1.220 -8.780 1.00 0.00 C ATOM 717 CG ASN A 50 -0.192 0.099 -9.460 1.00 0.00 C ATOM 718 OD1 ASN A 50 -0.263 -1.057 -9.046 1.00 0.00 O ATOM 719 ND2 ASN A 50 0.558 0.442 -10.499 1.00 0.00 N ATOM 0 H ASN A 50 -2.489 0.800 -10.690 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.536 -0.057 -8.081 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.852 2.131 -9.370 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.503 1.420 -7.807 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.106 -0.266 -10.988 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.587 1.413 -10.808 1.00 0.00 H new ATOM 726 N THR A 51 -3.105 1.757 -6.426 1.00 0.00 N ATOM 727 CA THR A 51 -3.687 2.709 -5.488 1.00 0.00 C ATOM 728 C THR A 51 -2.915 2.713 -4.173 1.00 0.00 C ATOM 729 O THR A 51 -2.630 1.661 -3.603 1.00 0.00 O ATOM 730 CB THR A 51 -5.170 2.395 -5.205 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.700 3.339 -4.267 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.336 0.984 -4.660 1.00 0.00 C ATOM 0 H THR A 51 -2.722 0.918 -5.990 1.00 0.00 H new ATOM 0 HA THR A 51 -3.622 3.693 -5.952 1.00 0.00 H new ATOM 0 HB THR A 51 -5.717 2.468 -6.145 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.642 3.134 -4.094 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.391 0.789 -4.469 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.961 0.266 -5.389 1.00 0.00 H new ATOM 0 HG23 THR A 51 -4.775 0.885 -3.731 1.00 0.00 H new ATOM 740 N TRP A 52 -2.571 3.907 -3.705 1.00 0.00 N ATOM 741 CA TRP A 52 -1.824 4.060 -2.466 1.00 0.00 C ATOM 742 C TRP A 52 -2.711 3.754 -1.264 1.00 0.00 C ATOM 743 O TRP A 52 -3.793 4.323 -1.119 1.00 0.00 O ATOM 744 CB TRP A 52 -1.272 5.482 -2.366 1.00 0.00 C ATOM 745 CG TRP A 52 -0.492 5.907 -3.577 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.935 5.973 -4.869 1.00 0.00 C ATOM 747 CD2 TRP A 52 0.874 6.318 -3.604 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.077 6.400 -5.693 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.197 6.624 -4.940 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.855 6.461 -2.627 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.464 7.060 -5.318 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.108 6.894 -3.000 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.405 7.194 -4.335 1.00 0.00 C ATOM 0 H TRP A 52 -2.800 4.786 -4.169 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.994 3.354 -2.468 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.100 6.175 -2.215 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.631 5.554 -1.487 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.935 5.725 -5.194 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.005 6.529 -6.702 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.637 6.236 -1.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.695 7.284 -6.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.876 7.004 -2.249 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.396 7.538 -4.593 1.00 0.00 H new ATOM 764 N GLU A 53 -2.252 2.847 -0.406 1.00 0.00 N ATOM 765 CA GLU A 53 -3.012 2.464 0.779 1.00 0.00 C ATOM 766 C GLU A 53 -2.398 3.053 2.046 1.00 0.00 C ATOM 767 O GLU A 53 -1.177 3.137 2.170 1.00 0.00 O ATOM 768 CB GLU A 53 -3.083 0.943 0.898 1.00 0.00 C ATOM 769 CG GLU A 53 -3.776 0.275 -0.276 1.00 0.00 C ATOM 770 CD GLU A 53 -5.188 0.784 -0.486 1.00 0.00 C ATOM 771 OE1 GLU A 53 -6.002 0.673 0.453 1.00 0.00 O ATOM 772 OE2 GLU A 53 -5.478 1.292 -1.588 1.00 0.00 O ATOM 0 H GLU A 53 -1.359 2.365 -0.509 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.020 2.863 0.669 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.072 0.546 0.987 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.609 0.683 1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.194 0.445 -1.182 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.803 -0.802 -0.112 1.00 0.00 H new ATOM 779 N PRO A 54 -3.240 3.462 3.014 1.00 0.00 N ATOM 780 CA PRO A 54 -2.764 4.033 4.277 1.00 0.00 C ATOM 781 C PRO A 54 -1.853 3.069 5.028 1.00 0.00 C ATOM 782 O PRO A 54 -2.074 1.860 5.014 1.00 0.00 O ATOM 783 CB PRO A 54 -4.046 4.290 5.074 1.00 0.00 C ATOM 784 CG PRO A 54 -5.138 4.320 4.060 1.00 0.00 C ATOM 785 CD PRO A 54 -4.710 3.389 2.961 1.00 0.00 C ATOM 0 HA PRO A 54 -2.170 4.933 4.118 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.215 3.505 5.811 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -3.989 5.232 5.619 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -6.084 3.999 4.496 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -5.289 5.330 3.679 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.069 2.374 3.130 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.095 3.706 1.992 1.00 0.00 H new ATOM 793 N GLU A 55 -0.826 3.615 5.673 1.00 0.00 N ATOM 794 CA GLU A 55 0.133 2.809 6.423 1.00 0.00 C ATOM 795 C GLU A 55 -0.568 1.829 7.362 1.00 0.00 C ATOM 796 O GLU A 55 -0.117 0.698 7.542 1.00 0.00 O ATOM 797 CB GLU A 55 1.069 3.715 7.229 1.00 0.00 C ATOM 798 CG GLU A 55 2.181 2.960 7.937 1.00 0.00 C ATOM 799 CD GLU A 55 3.092 3.873 8.735 1.00 0.00 C ATOM 800 OE1 GLU A 55 2.852 5.100 8.737 1.00 0.00 O ATOM 801 OE2 GLU A 55 4.047 3.363 9.359 1.00 0.00 O ATOM 0 H GLU A 55 -0.636 4.617 5.691 1.00 0.00 H new ATOM 0 HA GLU A 55 0.713 2.232 5.702 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.511 4.454 6.561 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.484 4.263 7.968 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.743 2.217 8.604 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.773 2.417 7.200 1.00 0.00 H new ATOM 808 N GLU A 56 -1.661 2.273 7.970 1.00 0.00 N ATOM 809 CA GLU A 56 -2.408 1.433 8.902 1.00 0.00 C ATOM 810 C GLU A 56 -3.207 0.347 8.182 1.00 0.00 C ATOM 811 O GLU A 56 -3.227 -0.805 8.616 1.00 0.00 O ATOM 812 CB GLU A 56 -3.343 2.290 9.758 1.00 0.00 C ATOM 813 CG GLU A 56 -4.344 3.099 8.949 1.00 0.00 C ATOM 814 CD GLU A 56 -5.258 3.935 9.823 1.00 0.00 C ATOM 815 OE1 GLU A 56 -5.981 3.350 10.656 1.00 0.00 O ATOM 816 OE2 GLU A 56 -5.248 5.175 9.676 1.00 0.00 O ATOM 0 H GLU A 56 -2.050 3.206 7.836 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.681 0.937 9.545 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.885 1.643 10.447 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.745 2.970 10.364 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.807 3.752 8.262 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.946 2.423 8.342 1.00 0.00 H new ATOM 823 N ASN A 57 -3.877 0.717 7.094 1.00 0.00 N ATOM 824 CA ASN A 57 -4.691 -0.233 6.339 1.00 0.00 C ATOM 825 C ASN A 57 -3.869 -1.403 5.814 1.00 0.00 C ATOM 826 O ASN A 57 -4.137 -2.556 6.143 1.00 0.00 O ATOM 827 CB ASN A 57 -5.372 0.467 5.164 1.00 0.00 C ATOM 828 CG ASN A 57 -6.375 1.510 5.616 1.00 0.00 C ATOM 829 OD1 ASN A 57 -6.035 2.437 6.349 1.00 0.00 O ATOM 830 ND2 ASN A 57 -7.621 1.362 5.182 1.00 0.00 N ATOM 0 H ASN A 57 -3.873 1.664 6.716 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.441 -0.625 7.026 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.615 0.941 4.539 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.877 -0.275 4.546 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -8.339 2.032 5.456 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.860 0.578 4.575 1.00 0.00 H new ATOM 837 N LEU A 58 -2.881 -1.101 4.985 1.00 0.00 N ATOM 838 CA LEU A 58 -2.038 -2.134 4.398 1.00 0.00 C ATOM 839 C LEU A 58 -1.362 -2.990 5.467 1.00 0.00 C ATOM 840 O LEU A 58 -1.003 -2.501 6.539 1.00 0.00 O ATOM 841 CB LEU A 58 -1.008 -1.504 3.452 1.00 0.00 C ATOM 842 CG LEU A 58 -0.222 -0.319 4.010 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.747 -0.777 5.080 1.00 0.00 C ATOM 844 CD2 LEU A 58 0.513 0.401 2.889 1.00 0.00 C ATOM 0 H LEU A 58 -2.643 -0.150 4.703 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.676 -2.801 3.818 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.299 -2.276 3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.525 -1.179 2.549 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.924 0.379 4.466 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.297 0.082 5.465 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.195 -1.248 5.893 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.447 -1.495 4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 58 1.069 1.243 3.301 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.205 -0.289 2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.207 0.765 2.157 1.00 0.00 H new ATOM 856 N ASP A 59 -1.206 -4.277 5.168 1.00 0.00 N ATOM 857 CA ASP A 59 -0.585 -5.213 6.098 1.00 0.00 C ATOM 858 C ASP A 59 0.734 -5.737 5.537 1.00 0.00 C ATOM 859 O ASP A 59 0.948 -6.947 5.450 1.00 0.00 O ATOM 860 CB ASP A 59 -1.533 -6.379 6.392 1.00 0.00 C ATOM 861 CG ASP A 59 -1.013 -7.288 7.489 1.00 0.00 C ATOM 862 OD1 ASP A 59 -0.803 -6.797 8.617 1.00 0.00 O ATOM 863 OD2 ASP A 59 -0.816 -8.491 7.218 1.00 0.00 O ATOM 0 H ASP A 59 -1.502 -4.695 4.286 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.378 -4.684 7.028 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.508 -5.986 6.682 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.681 -6.961 5.482 1.00 0.00 H new ATOM 868 N CYS A 60 1.616 -4.818 5.154 1.00 0.00 N ATOM 869 CA CYS A 60 2.914 -5.190 4.598 1.00 0.00 C ATOM 870 C CYS A 60 4.053 -4.474 5.328 1.00 0.00 C ATOM 871 O CYS A 60 4.834 -3.753 4.710 1.00 0.00 O ATOM 872 CB CYS A 60 2.965 -4.857 3.105 1.00 0.00 C ATOM 873 SG CYS A 60 1.658 -5.636 2.129 1.00 0.00 S ATOM 0 H CYS A 60 1.456 -3.813 5.218 1.00 0.00 H new ATOM 0 HA CYS A 60 3.041 -6.264 4.733 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.900 -3.776 2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.932 -5.165 2.708 1.00 0.00 H new ATOM 0 HG CYS A 60 1.785 -5.293 0.882 1.00 0.00 H new ATOM 879 N PRO A 61 4.167 -4.662 6.658 1.00 0.00 N ATOM 880 CA PRO A 61 5.221 -4.023 7.455 1.00 0.00 C ATOM 881 C PRO A 61 6.619 -4.385 6.966 1.00 0.00 C ATOM 882 O PRO A 61 7.499 -3.528 6.886 1.00 0.00 O ATOM 883 CB PRO A 61 4.994 -4.568 8.869 1.00 0.00 C ATOM 884 CG PRO A 61 3.577 -5.031 8.881 1.00 0.00 C ATOM 885 CD PRO A 61 3.291 -5.508 7.487 1.00 0.00 C ATOM 0 HA PRO A 61 5.167 -2.936 7.393 1.00 0.00 H new ATOM 0 HB2 PRO A 61 5.679 -5.387 9.091 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.164 -3.797 9.621 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.434 -5.832 9.606 1.00 0.00 H new ATOM 0 HG3 PRO A 61 2.904 -4.222 9.163 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.522 -6.566 7.368 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.241 -5.380 7.225 1.00 0.00 H new ATOM 893 N ASP A 62 6.817 -5.659 6.644 1.00 0.00 N ATOM 894 CA ASP A 62 8.108 -6.137 6.166 1.00 0.00 C ATOM 895 C ASP A 62 8.525 -5.425 4.883 1.00 0.00 C ATOM 896 O ASP A 62 9.682 -5.032 4.732 1.00 0.00 O ATOM 897 CB ASP A 62 8.063 -7.648 5.931 1.00 0.00 C ATOM 898 CG ASP A 62 7.834 -8.427 7.212 1.00 0.00 C ATOM 899 OD1 ASP A 62 6.797 -8.198 7.869 1.00 0.00 O ATOM 900 OD2 ASP A 62 8.692 -9.266 7.557 1.00 0.00 O ATOM 0 H ASP A 62 6.098 -6.380 6.706 1.00 0.00 H new ATOM 0 HA ASP A 62 8.848 -5.915 6.935 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.268 -7.879 5.222 1.00 0.00 H new ATOM 0 HB3 ASP A 62 9.000 -7.970 5.476 1.00 0.00 H new ATOM 905 N LEU A 63 7.582 -5.264 3.959 1.00 0.00 N ATOM 906 CA LEU A 63 7.866 -4.599 2.693 1.00 0.00 C ATOM 907 C LEU A 63 8.141 -3.117 2.906 1.00 0.00 C ATOM 908 O LEU A 63 9.034 -2.550 2.280 1.00 0.00 O ATOM 909 CB LEU A 63 6.706 -4.779 1.715 1.00 0.00 C ATOM 910 CG LEU A 63 6.364 -6.228 1.362 1.00 0.00 C ATOM 911 CD1 LEU A 63 5.324 -6.261 0.257 1.00 0.00 C ATOM 912 CD2 LEU A 63 7.609 -6.997 0.945 1.00 0.00 C ATOM 0 H LEU A 63 6.619 -5.584 4.063 1.00 0.00 H new ATOM 0 HA LEU A 63 8.758 -5.060 2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.819 -4.307 2.139 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.943 -4.245 0.795 1.00 0.00 H new ATOM 0 HG LEU A 63 5.954 -6.711 2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.086 -7.296 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.421 -5.751 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.717 -5.760 -0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.337 -8.024 0.700 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.055 -6.521 0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.328 -6.998 1.765 1.00 0.00 H new ATOM 924 N ILE A 64 7.371 -2.496 3.793 1.00 0.00 N ATOM 925 CA ILE A 64 7.539 -1.079 4.088 1.00 0.00 C ATOM 926 C ILE A 64 8.958 -0.796 4.564 1.00 0.00 C ATOM 927 O ILE A 64 9.607 0.136 4.093 1.00 0.00 O ATOM 928 CB ILE A 64 6.532 -0.608 5.154 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.104 -0.752 4.621 1.00 0.00 C ATOM 930 CG2 ILE A 64 6.815 0.834 5.557 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.034 -0.448 5.647 1.00 0.00 C ATOM 0 H ILE A 64 6.625 -2.952 4.319 1.00 0.00 H new ATOM 0 HA ILE A 64 7.352 -0.527 3.167 1.00 0.00 H new ATOM 0 HB ILE A 64 6.639 -1.233 6.041 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.976 -0.085 3.768 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.964 -1.769 4.255 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.094 1.149 6.311 1.00 0.00 H new ATOM 0 HG22 ILE A 64 7.823 0.906 5.966 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.731 1.479 4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.050 -0.572 5.194 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.134 -1.131 6.490 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.146 0.578 5.996 1.00 0.00 H new ATOM 943 N ALA A 65 9.439 -1.620 5.490 1.00 0.00 N ATOM 944 CA ALA A 65 10.789 -1.468 6.015 1.00 0.00 C ATOM 945 C ALA A 65 11.814 -1.765 4.929 1.00 0.00 C ATOM 946 O ALA A 65 12.807 -1.051 4.782 1.00 0.00 O ATOM 947 CB ALA A 65 10.999 -2.385 7.211 1.00 0.00 C ATOM 0 H ALA A 65 8.914 -2.398 5.891 1.00 0.00 H new ATOM 0 HA ALA A 65 10.921 -0.437 6.344 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.013 -2.260 7.592 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.283 -2.132 7.993 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.852 -3.421 6.906 1.00 0.00 H new ATOM 953 N GLU A 66 11.555 -2.822 4.163 1.00 0.00 N ATOM 954 CA GLU A 66 12.438 -3.228 3.077 1.00 0.00 C ATOM 955 C GLU A 66 12.562 -2.115 2.039 1.00 0.00 C ATOM 956 O GLU A 66 13.630 -1.899 1.467 1.00 0.00 O ATOM 957 CB GLU A 66 11.908 -4.508 2.422 1.00 0.00 C ATOM 958 CG GLU A 66 12.806 -5.049 1.323 1.00 0.00 C ATOM 959 CD GLU A 66 12.346 -6.399 0.808 1.00 0.00 C ATOM 960 OE1 GLU A 66 11.187 -6.499 0.356 1.00 0.00 O ATOM 961 OE2 GLU A 66 13.146 -7.357 0.856 1.00 0.00 O ATOM 0 H GLU A 66 10.734 -3.416 4.277 1.00 0.00 H new ATOM 0 HA GLU A 66 13.428 -3.424 3.489 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.785 -5.273 3.188 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.920 -4.311 2.007 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.832 -4.338 0.497 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.825 -5.136 1.701 1.00 0.00 H new ATOM 968 N PHE A 67 11.460 -1.411 1.815 1.00 0.00 N ATOM 969 CA PHE A 67 11.420 -0.310 0.859 1.00 0.00 C ATOM 970 C PHE A 67 12.329 0.833 1.301 1.00 0.00 C ATOM 971 O PHE A 67 13.130 1.342 0.517 1.00 0.00 O ATOM 972 CB PHE A 67 9.980 0.192 0.714 1.00 0.00 C ATOM 973 CG PHE A 67 9.862 1.528 0.037 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.209 1.689 -1.296 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.396 2.625 0.741 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.095 2.923 -1.910 1.00 0.00 C ATOM 977 CE2 PHE A 67 9.280 3.859 0.135 1.00 0.00 C ATOM 978 CZ PHE A 67 9.630 4.009 -1.193 1.00 0.00 C ATOM 0 H PHE A 67 10.573 -1.585 2.287 1.00 0.00 H new ATOM 0 HA PHE A 67 11.779 -0.675 -0.104 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.406 -0.542 0.149 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.528 0.257 1.704 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.572 0.843 -1.860 1.00 0.00 H new ATOM 0 HD2 PHE A 67 9.119 2.513 1.779 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.369 3.038 -2.948 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.916 4.706 0.698 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.540 4.974 -1.670 1.00 0.00 H new ATOM 988 N LEU A 68 12.187 1.237 2.558 1.00 0.00 N ATOM 989 CA LEU A 68 12.979 2.325 3.112 1.00 0.00 C ATOM 990 C LEU A 68 14.468 1.998 3.091 1.00 0.00 C ATOM 991 O LEU A 68 15.299 2.887 2.905 1.00 0.00 O ATOM 992 CB LEU A 68 12.516 2.624 4.535 1.00 0.00 C ATOM 993 CG LEU A 68 11.023 2.927 4.661 1.00 0.00 C ATOM 994 CD1 LEU A 68 10.660 3.221 6.104 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.633 4.091 3.760 1.00 0.00 C ATOM 0 H LEU A 68 11.526 0.823 3.215 1.00 0.00 H new ATOM 0 HA LEU A 68 12.830 3.209 2.491 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.756 1.771 5.169 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.081 3.474 4.917 1.00 0.00 H new ATOM 0 HG LEU A 68 10.466 2.047 4.340 1.00 0.00 H new ATOM 0 HD11 LEU A 68 9.593 3.434 6.175 1.00 0.00 H new ATOM 0 HD12 LEU A 68 10.899 2.356 6.723 1.00 0.00 H new ATOM 0 HD13 LEU A 68 11.227 4.084 6.453 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.567 4.291 3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 68 11.198 4.978 4.047 1.00 0.00 H new ATOM 0 HD23 LEU A 68 10.855 3.839 2.723 1.00 0.00 H new ATOM 1007 N GLN A 69 14.801 0.723 3.274 1.00 0.00 N ATOM 1008 CA GLN A 69 16.196 0.296 3.262 1.00 0.00 C ATOM 1009 C GLN A 69 16.884 0.782 1.992 1.00 0.00 C ATOM 1010 O GLN A 69 18.037 1.208 2.021 1.00 0.00 O ATOM 1011 CB GLN A 69 16.298 -1.228 3.362 1.00 0.00 C ATOM 1012 CG GLN A 69 15.785 -1.791 4.678 1.00 0.00 C ATOM 1013 CD GLN A 69 15.929 -3.298 4.763 1.00 0.00 C ATOM 1014 OE1 GLN A 69 15.380 -4.034 3.943 1.00 0.00 O ATOM 1015 NE2 GLN A 69 16.673 -3.766 5.760 1.00 0.00 N ATOM 0 H GLN A 69 14.129 -0.028 3.431 1.00 0.00 H new ATOM 0 HA GLN A 69 16.695 0.733 4.127 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.736 -1.675 2.542 1.00 0.00 H new ATOM 0 HB3 GLN A 69 17.339 -1.523 3.233 1.00 0.00 H new ATOM 0 HG2 GLN A 69 16.329 -1.331 5.503 1.00 0.00 H new ATOM 0 HG3 GLN A 69 14.736 -1.523 4.799 1.00 0.00 H new ATOM 0 HE21 GLN A 69 17.110 -3.120 6.417 1.00 0.00 H new ATOM 0 HE22 GLN A 69 16.807 -4.771 5.868 1.00 0.00 H new ATOM 1024 N SER A 70 16.158 0.725 0.880 1.00 0.00 N ATOM 1025 CA SER A 70 16.684 1.169 -0.404 1.00 0.00 C ATOM 1026 C SER A 70 16.958 2.669 -0.380 1.00 0.00 C ATOM 1027 O SER A 70 17.920 3.145 -0.983 1.00 0.00 O ATOM 1028 CB SER A 70 15.701 0.835 -1.528 1.00 0.00 C ATOM 1029 OG SER A 70 15.474 -0.561 -1.610 1.00 0.00 O ATOM 0 H SER A 70 15.201 0.374 0.843 1.00 0.00 H new ATOM 0 HA SER A 70 17.622 0.645 -0.589 1.00 0.00 H new ATOM 0 HB2 SER A 70 14.756 1.350 -1.354 1.00 0.00 H new ATOM 0 HB3 SER A 70 16.093 1.199 -2.478 1.00 0.00 H new ATOM 0 HG SER A 70 14.841 -0.748 -2.335 1.00 0.00 H new ATOM 1035 N GLN A 71 16.101 3.411 0.320 1.00 0.00 N ATOM 1036 CA GLN A 71 16.242 4.861 0.425 1.00 0.00 C ATOM 1037 C GLN A 71 17.410 5.249 1.331 1.00 0.00 C ATOM 1038 O GLN A 71 17.448 6.359 1.864 1.00 0.00 O ATOM 1039 CB GLN A 71 14.953 5.472 0.969 1.00 0.00 C ATOM 1040 CG GLN A 71 13.740 5.183 0.105 1.00 0.00 C ATOM 1041 CD GLN A 71 13.817 5.851 -1.252 1.00 0.00 C ATOM 1042 OE1 GLN A 71 13.937 7.073 -1.351 1.00 0.00 O ATOM 1043 NE2 GLN A 71 13.741 5.051 -2.306 1.00 0.00 N ATOM 0 H GLN A 71 15.300 3.030 0.824 1.00 0.00 H new ATOM 0 HA GLN A 71 16.443 5.247 -0.574 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.774 5.090 1.974 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.079 6.551 1.056 1.00 0.00 H new ATOM 0 HG2 GLN A 71 13.643 4.106 -0.030 1.00 0.00 H new ATOM 0 HG3 GLN A 71 12.842 5.521 0.622 1.00 0.00 H new ATOM 0 HE21 GLN A 71 13.642 4.044 -2.176 1.00 0.00 H new ATOM 0 HE22 GLN A 71 13.782 5.442 -3.247 1.00 0.00 H new ATOM 1270 N GLN B 5 2.815 -10.464 1.731 1.00 0.00 N ATOM 1271 CA GLN B 5 1.960 -9.681 2.618 1.00 0.00 C ATOM 1272 C GLN B 5 0.792 -9.064 1.851 1.00 0.00 C ATOM 1273 O GLN B 5 0.962 -8.575 0.733 1.00 0.00 O ATOM 1274 CB GLN B 5 2.777 -8.589 3.308 1.00 0.00 C ATOM 1275 CG GLN B 5 3.922 -9.134 4.146 1.00 0.00 C ATOM 1276 CD GLN B 5 4.697 -8.043 4.858 1.00 0.00 C ATOM 1277 OE1 GLN B 5 5.292 -7.172 4.225 1.00 0.00 O ATOM 1278 NE2 GLN B 5 4.690 -8.087 6.185 1.00 0.00 N ATOM 0 HA GLN B 5 1.551 -10.350 3.375 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.178 -7.913 2.553 1.00 0.00 H new ATOM 0 HB3 GLN B 5 2.118 -8.000 3.945 1.00 0.00 H new ATOM 0 HG2 GLN B 5 3.527 -9.833 4.883 1.00 0.00 H new ATOM 0 HG3 GLN B 5 4.600 -9.697 3.505 1.00 0.00 H new ATOM 0 HE21 GLN B 5 4.183 -8.828 6.668 1.00 0.00 H new ATOM 0 HE22 GLN B 5 5.192 -7.379 6.721 1.00 0.00 H new ATOM 1287 N THR B 6 -0.394 -9.103 2.452 1.00 0.00 N ATOM 1288 CA THR B 6 -1.594 -8.559 1.822 1.00 0.00 C ATOM 1289 C THR B 6 -2.007 -7.225 2.436 1.00 0.00 C ATOM 1290 O THR B 6 -2.235 -7.134 3.640 1.00 0.00 O ATOM 1291 CB THR B 6 -2.771 -9.541 1.954 1.00 0.00 C ATOM 1292 OG1 THR B 6 -3.081 -9.745 3.338 1.00 0.00 O ATOM 1293 CG2 THR B 6 -2.435 -10.873 1.308 1.00 0.00 C ATOM 0 H THR B 6 -0.550 -9.506 3.376 1.00 0.00 H new ATOM 0 HA THR B 6 -1.349 -8.403 0.771 1.00 0.00 H new ATOM 0 HB THR B 6 -3.634 -9.113 1.444 1.00 0.00 H new ATOM 0 HG1 THR B 6 -2.915 -8.917 3.836 1.00 0.00 H new ATOM 0 HG21 THR B 6 -3.281 -11.552 1.413 1.00 0.00 H new ATOM 0 HG22 THR B 6 -2.221 -10.721 0.250 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.561 -11.304 1.796 1.00 0.00 H new ATOM 1301 N ALA B 7 -2.129 -6.196 1.599 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.543 -4.879 2.069 1.00 0.00 C ATOM 1303 C ALA B 7 -4.038 -4.672 1.848 1.00 0.00 C ATOM 1304 O ALA B 7 -4.573 -5.005 0.790 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.746 -3.778 1.387 1.00 0.00 C ATOM 0 H ALA B 7 -1.948 -6.250 0.597 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.342 -4.828 3.139 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -2.076 -2.807 1.757 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.686 -3.908 1.605 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.904 -3.829 0.310 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.705 -4.131 2.858 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.142 -3.886 2.792 1.00 0.00 C ATOM 1313 C ARG B 8 -6.485 -2.831 1.742 1.00 0.00 C ATOM 1314 O ARG B 8 -5.767 -1.844 1.579 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.651 -3.446 4.162 1.00 0.00 C ATOM 1316 CG ARG B 8 -6.276 -4.408 5.277 1.00 0.00 C ATOM 1317 CD ARG B 8 -6.788 -3.929 6.626 1.00 0.00 C ATOM 1318 NE ARG B 8 -6.370 -4.804 7.718 1.00 0.00 N ATOM 1319 CZ ARG B 8 -6.744 -6.076 7.835 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -7.555 -6.622 6.938 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -6.308 -6.803 8.855 1.00 0.00 N ATOM 0 H ARG B 8 -4.272 -3.851 3.738 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.631 -4.815 2.499 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.249 -2.459 4.392 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.736 -3.348 4.125 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -6.687 -5.394 5.061 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.192 -4.516 5.316 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.424 -2.919 6.813 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -7.876 -3.876 6.602 1.00 0.00 H new ATOM 0 HE ARG B 8 -5.755 -4.417 8.434 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.895 -6.066 6.153 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.838 -7.597 7.033 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -5.687 -6.387 9.549 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -6.594 -7.778 8.946 1.00 0.00 H new