USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=11 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 Set 1.1: A 41 LYS NZ :NH3+ -123:sc= -1.33 (180deg=-0.01) USER MOD Set 1.2: A 50 ASN : amide:sc= -6.32! C(o=-7.6!,f=-5.4!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 136:sc= -3.66! (180deg=-5.63!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 167:sc= -0.018 (180deg=-0.218) USER MOD Single : A 38 TYR OH : rot 165:sc= 0.031 USER MOD Single : A 43 LYS NZ :NH3+ 168:sc= -0.0247 (180deg=-0.202) USER MOD Single : A 46 SER OG : rot 180:sc= -0.0813 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -2.72! K(o=-2.7!,f=-0.67) USER MOD Single : A 60 CYS SG : rot 180:sc= -0.262 USER MOD Single : A 69 GLN : amide:sc= -2.42! K(o=-2.4!,f=-1.1) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -1.45! K(o=-1.4!,f=0) USER MOD Single : B 5 GLN : amide:sc= -4.63! C(o=-4.6!,f=-7.7!) USER MOD Single : B 6 THR OG1 : rot -140:sc= -0.125 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.009 -6.113 3.047 1.00 0.00 N ATOM 180 CA GLU A 19 -9.584 -7.416 2.541 1.00 0.00 C ATOM 181 C GLU A 19 -8.074 -7.454 2.323 1.00 0.00 C ATOM 182 O GLU A 19 -7.481 -6.500 1.820 1.00 0.00 O ATOM 183 CB GLU A 19 -10.306 -7.757 1.239 1.00 0.00 C ATOM 184 CG GLU A 19 -11.798 -7.985 1.406 1.00 0.00 C ATOM 185 CD GLU A 19 -12.458 -8.465 0.128 1.00 0.00 C ATOM 186 OE1 GLU A 19 -12.057 -9.534 -0.380 1.00 0.00 O ATOM 187 OE2 GLU A 19 -13.373 -7.775 -0.364 1.00 0.00 O ATOM 0 HA GLU A 19 -9.845 -8.161 3.292 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.149 -6.948 0.525 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.857 -8.653 0.810 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -11.964 -8.719 2.195 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -12.270 -7.057 1.729 1.00 0.00 H new ATOM 194 N GLU A 20 -7.462 -8.565 2.725 1.00 0.00 N ATOM 195 CA GLU A 20 -6.018 -8.752 2.604 1.00 0.00 C ATOM 196 C GLU A 20 -5.588 -9.035 1.162 1.00 0.00 C ATOM 197 O GLU A 20 -5.102 -10.124 0.857 1.00 0.00 O ATOM 198 CB GLU A 20 -5.566 -9.895 3.514 1.00 0.00 C ATOM 199 CG GLU A 20 -5.852 -9.651 4.986 1.00 0.00 C ATOM 200 CD GLU A 20 -5.382 -10.791 5.868 1.00 0.00 C ATOM 201 OE1 GLU A 20 -4.167 -11.082 5.865 1.00 0.00 O ATOM 202 OE2 GLU A 20 -6.228 -11.393 6.563 1.00 0.00 O ATOM 0 H GLU A 20 -7.950 -9.358 3.142 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.541 -7.821 2.910 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.063 -10.814 3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.495 -10.052 3.382 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.363 -8.729 5.299 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.923 -9.507 5.125 1.00 0.00 H new ATOM 209 N TYR A 21 -5.750 -8.049 0.283 1.00 0.00 N ATOM 210 CA TYR A 21 -5.356 -8.204 -1.116 1.00 0.00 C ATOM 211 C TYR A 21 -3.851 -8.435 -1.241 1.00 0.00 C ATOM 212 O TYR A 21 -3.056 -7.806 -0.542 1.00 0.00 O ATOM 213 CB TYR A 21 -5.766 -6.977 -1.933 1.00 0.00 C ATOM 214 CG TYR A 21 -7.200 -7.012 -2.414 1.00 0.00 C ATOM 215 CD1 TYR A 21 -8.251 -7.221 -1.531 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.501 -6.836 -3.759 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.560 -7.254 -1.975 1.00 0.00 C ATOM 218 CE2 TYR A 21 -8.806 -6.868 -4.211 1.00 0.00 C ATOM 219 CZ TYR A 21 -9.831 -7.077 -3.314 1.00 0.00 C ATOM 220 OH TYR A 21 -11.133 -7.110 -3.759 1.00 0.00 O ATOM 0 H TYR A 21 -6.149 -7.139 0.512 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.873 -9.079 -1.510 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.618 -6.083 -1.327 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.106 -6.890 -2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.043 -7.360 -0.480 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.700 -6.671 -4.464 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.366 -7.418 -1.275 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.021 -6.730 -5.260 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.151 -6.967 -4.728 1.00 0.00 H new ATOM 230 N VAL A 22 -3.469 -9.344 -2.137 1.00 0.00 N ATOM 231 CA VAL A 22 -2.062 -9.667 -2.360 1.00 0.00 C ATOM 232 C VAL A 22 -1.261 -8.433 -2.772 1.00 0.00 C ATOM 233 O VAL A 22 -1.755 -7.574 -3.502 1.00 0.00 O ATOM 234 CB VAL A 22 -1.897 -10.756 -3.441 1.00 0.00 C ATOM 235 CG1 VAL A 22 -0.426 -11.064 -3.680 1.00 0.00 C ATOM 236 CG2 VAL A 22 -2.650 -12.019 -3.050 1.00 0.00 C ATOM 0 H VAL A 22 -4.118 -9.871 -2.722 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.677 -10.042 -1.412 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.321 -10.376 -4.371 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.335 -11.834 -4.446 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.086 -10.161 -4.012 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.027 -11.418 -2.754 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.521 -12.774 -3.825 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.259 -12.398 -2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.710 -11.791 -2.939 1.00 0.00 H new ATOM 246 N VAL A 23 -0.018 -8.363 -2.303 1.00 0.00 N ATOM 247 CA VAL A 23 0.869 -7.250 -2.622 1.00 0.00 C ATOM 248 C VAL A 23 2.259 -7.767 -2.973 1.00 0.00 C ATOM 249 O VAL A 23 2.869 -8.510 -2.204 1.00 0.00 O ATOM 250 CB VAL A 23 0.979 -6.258 -1.446 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.887 -5.092 -1.807 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.399 -5.761 -1.037 1.00 0.00 C ATOM 0 H VAL A 23 0.399 -9.069 -1.697 1.00 0.00 H new ATOM 0 HA VAL A 23 0.442 -6.727 -3.477 1.00 0.00 H new ATOM 0 HB VAL A 23 1.421 -6.781 -0.598 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.950 -4.405 -0.963 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.883 -5.466 -2.045 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.480 -4.568 -2.672 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.302 -5.062 -0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.870 -5.258 -1.881 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.014 -6.607 -0.730 1.00 0.00 H new ATOM 262 N GLU A 24 2.748 -7.380 -4.146 1.00 0.00 N ATOM 263 CA GLU A 24 4.058 -7.818 -4.611 1.00 0.00 C ATOM 264 C GLU A 24 5.189 -7.030 -3.951 1.00 0.00 C ATOM 265 O GLU A 24 6.170 -7.613 -3.488 1.00 0.00 O ATOM 266 CB GLU A 24 4.147 -7.681 -6.132 1.00 0.00 C ATOM 267 CG GLU A 24 5.462 -8.176 -6.713 1.00 0.00 C ATOM 268 CD GLU A 24 5.523 -8.031 -8.221 1.00 0.00 C ATOM 269 OE1 GLU A 24 5.411 -6.889 -8.712 1.00 0.00 O ATOM 270 OE2 GLU A 24 5.686 -9.060 -8.909 1.00 0.00 O ATOM 0 H GLU A 24 2.256 -6.763 -4.792 1.00 0.00 H new ATOM 0 HA GLU A 24 4.174 -8.865 -4.330 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.327 -8.236 -6.587 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.011 -6.634 -6.402 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.285 -7.620 -6.264 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.602 -9.224 -6.446 1.00 0.00 H new ATOM 277 N LYS A 25 5.057 -5.706 -3.929 1.00 0.00 N ATOM 278 CA LYS A 25 6.085 -4.846 -3.344 1.00 0.00 C ATOM 279 C LYS A 25 5.662 -3.390 -3.337 1.00 0.00 C ATOM 280 O LYS A 25 5.103 -2.880 -4.309 1.00 0.00 O ATOM 281 CB LYS A 25 7.396 -4.998 -4.122 1.00 0.00 C ATOM 282 CG LYS A 25 8.471 -3.995 -3.729 1.00 0.00 C ATOM 283 CD LYS A 25 8.809 -4.077 -2.250 1.00 0.00 C ATOM 284 CE LYS A 25 9.836 -3.025 -1.863 1.00 0.00 C ATOM 285 NZ LYS A 25 10.136 -3.050 -0.406 1.00 0.00 N ATOM 0 H LYS A 25 4.252 -5.206 -4.307 1.00 0.00 H new ATOM 0 HA LYS A 25 6.230 -5.159 -2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.782 -6.006 -3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.188 -4.893 -5.187 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.370 -4.177 -4.318 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.132 -2.987 -3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.903 -3.940 -1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.195 -5.069 -2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.755 -3.191 -2.425 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.466 -2.038 -2.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.163 -2.973 -0.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.660 -2.251 0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.795 -3.943 0.003 1.00 0.00 H new ATOM 299 N VAL A 26 5.957 -2.725 -2.229 1.00 0.00 N ATOM 300 CA VAL A 26 5.639 -1.322 -2.073 1.00 0.00 C ATOM 301 C VAL A 26 6.333 -0.493 -3.145 1.00 0.00 C ATOM 302 O VAL A 26 7.533 -0.640 -3.380 1.00 0.00 O ATOM 303 CB VAL A 26 6.054 -0.816 -0.675 1.00 0.00 C ATOM 304 CG1 VAL A 26 6.594 0.593 -0.755 1.00 0.00 C ATOM 305 CG2 VAL A 26 4.879 -0.855 0.277 1.00 0.00 C ATOM 0 H VAL A 26 6.420 -3.143 -1.422 1.00 0.00 H new ATOM 0 HA VAL A 26 4.560 -1.211 -2.180 1.00 0.00 H new ATOM 0 HB VAL A 26 6.837 -1.475 -0.300 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.880 0.930 0.241 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.466 0.612 -1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.826 1.255 -1.155 1.00 0.00 H new ATOM 0 HG21 VAL A 26 5.192 -0.494 1.257 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.080 -0.220 -0.105 1.00 0.00 H new ATOM 0 HG23 VAL A 26 4.517 -1.879 0.366 1.00 0.00 H new ATOM 315 N LEU A 27 5.571 0.378 -3.790 1.00 0.00 N ATOM 316 CA LEU A 27 6.110 1.231 -4.833 1.00 0.00 C ATOM 317 C LEU A 27 6.652 2.535 -4.254 1.00 0.00 C ATOM 318 O LEU A 27 7.681 3.033 -4.710 1.00 0.00 O ATOM 319 CB LEU A 27 5.049 1.513 -5.898 1.00 0.00 C ATOM 320 CG LEU A 27 4.543 0.276 -6.649 1.00 0.00 C ATOM 321 CD1 LEU A 27 3.491 0.664 -7.675 1.00 0.00 C ATOM 322 CD2 LEU A 27 5.698 -0.451 -7.323 1.00 0.00 C ATOM 0 H LEU A 27 4.576 0.511 -3.607 1.00 0.00 H new ATOM 0 HA LEU A 27 6.940 0.704 -5.303 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.200 2.004 -5.423 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.460 2.217 -6.622 1.00 0.00 H new ATOM 0 HG LEU A 27 4.086 -0.398 -5.925 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.145 -0.228 -8.197 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.649 1.139 -7.171 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.923 1.360 -8.394 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.319 -1.326 -7.851 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.185 0.218 -8.033 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.419 -0.766 -6.569 1.00 0.00 H new ATOM 334 N ASP A 28 5.969 3.086 -3.245 1.00 0.00 N ATOM 335 CA ASP A 28 6.427 4.336 -2.630 1.00 0.00 C ATOM 336 C ASP A 28 5.557 4.728 -1.431 1.00 0.00 C ATOM 337 O ASP A 28 4.894 3.881 -0.831 1.00 0.00 O ATOM 338 CB ASP A 28 6.424 5.456 -3.679 1.00 0.00 C ATOM 339 CG ASP A 28 7.321 6.624 -3.306 1.00 0.00 C ATOM 340 OD1 ASP A 28 7.985 6.553 -2.251 1.00 0.00 O ATOM 341 OD2 ASP A 28 7.361 7.608 -4.075 1.00 0.00 O ATOM 0 H ASP A 28 5.116 2.697 -2.844 1.00 0.00 H new ATOM 0 HA ASP A 28 7.441 4.183 -2.261 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.747 5.049 -4.637 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.404 5.817 -3.813 1.00 0.00 H new ATOM 346 N ARG A 29 5.572 6.018 -1.085 1.00 0.00 N ATOM 347 CA ARG A 29 4.795 6.533 0.040 1.00 0.00 C ATOM 348 C ARG A 29 4.791 8.060 0.037 1.00 0.00 C ATOM 349 O ARG A 29 5.785 8.689 -0.324 1.00 0.00 O ATOM 350 CB ARG A 29 5.368 6.032 1.366 1.00 0.00 C ATOM 351 CG ARG A 29 6.752 6.579 1.674 1.00 0.00 C ATOM 352 CD ARG A 29 7.205 6.200 3.075 1.00 0.00 C ATOM 353 NE ARG A 29 8.494 6.798 3.411 1.00 0.00 N ATOM 354 CZ ARG A 29 9.080 6.670 4.597 1.00 0.00 C ATOM 355 NH1 ARG A 29 8.496 5.966 5.558 1.00 0.00 N ATOM 356 NH2 ARG A 29 10.253 7.246 4.823 1.00 0.00 N ATOM 0 H ARG A 29 6.119 6.727 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 29 3.772 6.171 -0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.689 6.308 2.173 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.413 4.943 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.466 6.196 0.944 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.745 7.664 1.574 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.456 6.522 3.798 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.277 5.115 3.152 1.00 0.00 H new ATOM 0 HE ARG A 29 8.972 7.345 2.695 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.594 5.521 5.388 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.949 5.870 6.467 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.706 7.787 4.087 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.703 7.148 5.733 1.00 0.00 H new ATOM 370 N ARG A 30 3.673 8.652 0.446 1.00 0.00 N ATOM 371 CA ARG A 30 3.558 10.107 0.493 1.00 0.00 C ATOM 372 C ARG A 30 2.511 10.544 1.516 1.00 0.00 C ATOM 373 O ARG A 30 1.383 10.052 1.514 1.00 0.00 O ATOM 374 CB ARG A 30 3.209 10.652 -0.895 1.00 0.00 C ATOM 375 CG ARG A 30 1.902 10.112 -1.448 1.00 0.00 C ATOM 376 CD ARG A 30 1.673 10.555 -2.882 1.00 0.00 C ATOM 377 NE ARG A 30 0.372 10.124 -3.385 1.00 0.00 N ATOM 378 CZ ARG A 30 -0.078 10.403 -4.605 1.00 0.00 C ATOM 379 NH1 ARG A 30 0.667 11.115 -5.441 1.00 0.00 N ATOM 380 NH2 ARG A 30 -1.271 9.970 -4.990 1.00 0.00 N ATOM 0 H ARG A 30 2.838 8.151 0.748 1.00 0.00 H new ATOM 0 HA ARG A 30 4.520 10.516 0.803 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.151 11.739 -0.845 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.015 10.407 -1.586 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.909 9.023 -1.400 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.075 10.453 -0.825 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.743 11.641 -2.942 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.460 10.149 -3.517 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.226 9.578 -2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.585 11.449 -5.148 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.321 11.329 -6.377 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.846 9.422 -4.350 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.614 10.185 -5.926 1.00 0.00 H new ATOM 394 N VAL A 31 2.891 11.473 2.390 1.00 0.00 N ATOM 395 CA VAL A 31 1.984 11.977 3.416 1.00 0.00 C ATOM 396 C VAL A 31 0.931 12.900 2.811 1.00 0.00 C ATOM 397 O VAL A 31 1.246 13.758 1.986 1.00 0.00 O ATOM 398 CB VAL A 31 2.745 12.735 4.520 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.778 13.308 5.546 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.758 11.820 5.191 1.00 0.00 C ATOM 0 H VAL A 31 3.821 11.892 2.408 1.00 0.00 H new ATOM 0 HA VAL A 31 1.493 11.110 3.858 1.00 0.00 H new ATOM 0 HB VAL A 31 3.281 13.565 4.059 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.337 13.839 6.316 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.093 13.998 5.054 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.210 12.498 6.003 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.287 12.371 5.968 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.241 10.970 5.636 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.473 11.462 4.450 1.00 0.00 H new ATOM 410 N VAL A 32 -0.320 12.719 3.225 1.00 0.00 N ATOM 411 CA VAL A 32 -1.417 13.538 2.722 1.00 0.00 C ATOM 412 C VAL A 32 -1.594 14.792 3.572 1.00 0.00 C ATOM 413 O VAL A 32 -1.806 15.888 3.050 1.00 0.00 O ATOM 414 CB VAL A 32 -2.741 12.752 2.705 1.00 0.00 C ATOM 415 CG1 VAL A 32 -3.853 13.585 2.086 1.00 0.00 C ATOM 416 CG2 VAL A 32 -2.570 11.438 1.959 1.00 0.00 C ATOM 0 H VAL A 32 -0.598 12.013 3.907 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.161 13.824 1.702 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.021 12.527 3.734 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -4.780 13.011 2.084 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.992 14.496 2.668 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.585 13.846 1.062 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.515 10.895 1.957 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.265 11.640 0.932 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.807 10.836 2.453 1.00 0.00 H new ATOM 426 N LYS A 33 -1.508 14.615 4.884 1.00 0.00 N ATOM 427 CA LYS A 33 -1.662 15.713 5.829 1.00 0.00 C ATOM 428 C LYS A 33 -1.285 15.251 7.231 1.00 0.00 C ATOM 429 O LYS A 33 -1.064 16.061 8.132 1.00 0.00 O ATOM 430 CB LYS A 33 -3.102 16.231 5.814 1.00 0.00 C ATOM 431 CG LYS A 33 -4.133 15.172 6.175 1.00 0.00 C ATOM 432 CD LYS A 33 -5.554 15.705 6.058 1.00 0.00 C ATOM 433 CE LYS A 33 -5.809 16.849 7.027 1.00 0.00 C ATOM 434 NZ LYS A 33 -7.198 17.374 6.907 1.00 0.00 N ATOM 0 H LYS A 33 -1.330 13.711 5.321 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.998 16.525 5.533 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.188 17.063 6.513 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.328 16.623 4.823 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.013 14.309 5.520 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.957 14.826 7.193 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.732 16.046 5.038 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.262 14.899 6.252 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.636 16.507 8.047 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.098 17.653 6.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.334 18.153 7.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.355 17.723 5.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.876 16.613 7.114 1.00 0.00 H new ATOM 448 N GLY A 34 -1.214 13.935 7.397 1.00 0.00 N ATOM 449 CA GLY A 34 -0.866 13.354 8.678 1.00 0.00 C ATOM 450 C GLY A 34 -0.524 11.883 8.558 1.00 0.00 C ATOM 451 O GLY A 34 0.368 11.387 9.247 1.00 0.00 O ATOM 0 H GLY A 34 -1.394 13.255 6.658 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.017 13.891 9.101 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.698 13.478 9.371 1.00 0.00 H new ATOM 455 N LYS A 35 -1.232 11.185 7.674 1.00 0.00 N ATOM 456 CA LYS A 35 -1.003 9.767 7.453 1.00 0.00 C ATOM 457 C LYS A 35 0.063 9.563 6.387 1.00 0.00 C ATOM 458 O LYS A 35 0.846 10.467 6.096 1.00 0.00 O ATOM 459 CB LYS A 35 -2.304 9.083 7.027 1.00 0.00 C ATOM 460 CG LYS A 35 -3.416 9.152 8.065 1.00 0.00 C ATOM 461 CD LYS A 35 -4.016 10.548 8.167 1.00 0.00 C ATOM 462 CE LYS A 35 -4.667 10.973 6.860 1.00 0.00 C ATOM 463 NZ LYS A 35 -5.777 10.059 6.470 1.00 0.00 N ATOM 0 H LYS A 35 -1.973 11.585 7.098 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.657 9.322 8.386 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.656 9.541 6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.095 8.037 6.804 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.199 8.439 7.806 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.023 8.854 9.037 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.756 10.569 8.967 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.237 11.261 8.435 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.050 11.989 6.959 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.917 10.991 6.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.333 10.494 5.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.383 9.155 6.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.391 9.888 7.292 1.00 0.00 H new ATOM 477 N VAL A 36 0.083 8.373 5.796 1.00 0.00 N ATOM 478 CA VAL A 36 1.050 8.057 4.749 1.00 0.00 C ATOM 479 C VAL A 36 0.471 7.043 3.771 1.00 0.00 C ATOM 480 O VAL A 36 0.307 5.872 4.111 1.00 0.00 O ATOM 481 CB VAL A 36 2.360 7.462 5.311 1.00 0.00 C ATOM 482 CG1 VAL A 36 3.516 7.730 4.361 1.00 0.00 C ATOM 483 CG2 VAL A 36 2.670 7.983 6.706 1.00 0.00 C ATOM 0 H VAL A 36 -0.558 7.612 6.023 1.00 0.00 H new ATOM 0 HA VAL A 36 1.270 9.002 4.252 1.00 0.00 H new ATOM 0 HB VAL A 36 2.221 6.384 5.396 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.431 7.304 4.772 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.306 7.273 3.394 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.641 8.805 4.235 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.599 7.539 7.062 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.775 9.067 6.674 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.858 7.717 7.383 1.00 0.00 H new ATOM 493 N GLU A 37 0.185 7.486 2.553 1.00 0.00 N ATOM 494 CA GLU A 37 -0.350 6.587 1.538 1.00 0.00 C ATOM 495 C GLU A 37 0.800 5.936 0.773 1.00 0.00 C ATOM 496 O GLU A 37 1.680 6.624 0.255 1.00 0.00 O ATOM 497 CB GLU A 37 -1.285 7.347 0.590 1.00 0.00 C ATOM 498 CG GLU A 37 -0.611 8.478 -0.165 1.00 0.00 C ATOM 499 CD GLU A 37 -1.597 9.360 -0.910 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.415 8.820 -1.683 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.544 10.594 -0.727 1.00 0.00 O ATOM 0 H GLU A 37 0.312 8.450 2.246 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.933 5.803 2.021 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.707 6.644 -0.129 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.117 7.753 1.165 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.043 9.089 0.537 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.103 8.060 -0.875 1.00 0.00 H new ATOM 508 N TYR A 38 0.797 4.608 0.718 1.00 0.00 N ATOM 509 CA TYR A 38 1.854 3.871 0.028 1.00 0.00 C ATOM 510 C TYR A 38 1.369 3.291 -1.289 1.00 0.00 C ATOM 511 O TYR A 38 0.347 2.608 -1.343 1.00 0.00 O ATOM 512 CB TYR A 38 2.393 2.733 0.900 1.00 0.00 C ATOM 513 CG TYR A 38 3.243 3.185 2.067 1.00 0.00 C ATOM 514 CD1 TYR A 38 2.726 4.005 3.060 1.00 0.00 C ATOM 515 CD2 TYR A 38 4.566 2.776 2.177 1.00 0.00 C ATOM 516 CE1 TYR A 38 3.504 4.408 4.128 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.351 3.173 3.241 1.00 0.00 C ATOM 518 CZ TYR A 38 4.815 3.989 4.215 1.00 0.00 C ATOM 519 OH TYR A 38 5.592 4.388 5.278 1.00 0.00 O ATOM 0 H TYR A 38 0.078 4.021 1.141 1.00 0.00 H new ATOM 0 HA TYR A 38 2.651 4.587 -0.173 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.551 2.155 1.282 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.983 2.062 0.276 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.699 4.333 2.997 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.988 2.136 1.416 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.087 5.048 4.891 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.378 2.847 3.310 1.00 0.00 H new ATOM 0 HH TYR A 38 6.396 3.829 5.324 1.00 0.00 H new ATOM 529 N LEU A 39 2.134 3.538 -2.343 1.00 0.00 N ATOM 530 CA LEU A 39 1.807 3.008 -3.654 1.00 0.00 C ATOM 531 C LEU A 39 2.076 1.509 -3.652 1.00 0.00 C ATOM 532 O LEU A 39 2.991 1.050 -2.972 1.00 0.00 O ATOM 533 CB LEU A 39 2.638 3.708 -4.731 1.00 0.00 C ATOM 534 CG LEU A 39 2.216 3.409 -6.171 1.00 0.00 C ATOM 535 CD1 LEU A 39 0.757 3.769 -6.385 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.100 4.162 -7.150 1.00 0.00 C ATOM 0 H LEU A 39 2.984 4.102 -2.314 1.00 0.00 H new ATOM 0 HA LEU A 39 0.755 3.188 -3.877 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.583 4.784 -4.568 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.682 3.420 -4.607 1.00 0.00 H new ATOM 0 HG LEU A 39 2.335 2.340 -6.350 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.475 3.549 -7.415 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.135 3.185 -5.706 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.612 4.831 -6.188 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.786 3.938 -8.170 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.012 5.233 -6.970 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.137 3.855 -7.014 1.00 0.00 H new ATOM 548 N LEU A 40 1.274 0.738 -4.379 1.00 0.00 N ATOM 549 CA LEU A 40 1.457 -0.710 -4.398 1.00 0.00 C ATOM 550 C LEU A 40 1.159 -1.311 -5.767 1.00 0.00 C ATOM 551 O LEU A 40 0.134 -1.016 -6.380 1.00 0.00 O ATOM 552 CB LEU A 40 0.561 -1.360 -3.340 1.00 0.00 C ATOM 553 CG LEU A 40 0.876 -0.963 -1.895 1.00 0.00 C ATOM 554 CD1 LEU A 40 -0.203 -1.453 -0.951 1.00 0.00 C ATOM 555 CD2 LEU A 40 2.218 -1.525 -1.470 1.00 0.00 C ATOM 0 H LEU A 40 0.504 1.082 -4.953 1.00 0.00 H new ATOM 0 HA LEU A 40 2.505 -0.910 -4.174 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.476 -1.101 -3.555 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.644 -2.443 -3.430 1.00 0.00 H new ATOM 0 HG LEU A 40 0.913 0.125 -1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.044 -1.158 0.069 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.160 -1.014 -1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.271 -2.539 -1.008 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.425 -1.233 -0.441 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.196 -2.612 -1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.999 -1.134 -2.122 1.00 0.00 H new ATOM 567 N LYS A 41 2.067 -2.168 -6.227 1.00 0.00 N ATOM 568 CA LYS A 41 1.915 -2.840 -7.513 1.00 0.00 C ATOM 569 C LYS A 41 1.024 -4.070 -7.360 1.00 0.00 C ATOM 570 O LYS A 41 1.485 -5.204 -7.496 1.00 0.00 O ATOM 571 CB LYS A 41 3.288 -3.247 -8.063 1.00 0.00 C ATOM 572 CG LYS A 41 3.235 -3.868 -9.451 1.00 0.00 C ATOM 573 CD LYS A 41 2.791 -2.864 -10.506 1.00 0.00 C ATOM 574 CE LYS A 41 3.799 -1.735 -10.663 1.00 0.00 C ATOM 575 NZ LYS A 41 3.394 -0.770 -11.723 1.00 0.00 N ATOM 0 H LYS A 41 2.920 -2.414 -5.725 1.00 0.00 H new ATOM 0 HA LYS A 41 1.446 -2.151 -8.216 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.932 -2.368 -8.093 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.749 -3.956 -7.375 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.219 -4.258 -9.712 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.548 -4.715 -9.444 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.661 -3.372 -11.461 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.821 -2.451 -10.231 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.905 -1.209 -9.714 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.776 -2.152 -10.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.148 -0.700 -12.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.518 -1.100 -12.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.232 0.165 -11.298 1.00 0.00 H new ATOM 589 N TRP A 42 -0.252 -3.839 -7.053 1.00 0.00 N ATOM 590 CA TRP A 42 -1.205 -4.929 -6.856 1.00 0.00 C ATOM 591 C TRP A 42 -1.112 -5.953 -7.982 1.00 0.00 C ATOM 592 O TRP A 42 -1.083 -5.597 -9.160 1.00 0.00 O ATOM 593 CB TRP A 42 -2.633 -4.384 -6.768 1.00 0.00 C ATOM 594 CG TRP A 42 -2.777 -3.242 -5.810 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.716 -1.912 -6.109 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.986 -3.326 -4.395 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.886 -1.164 -4.969 1.00 0.00 N ATOM 598 CE2 TRP A 42 -3.052 -2.009 -3.904 1.00 0.00 C ATOM 599 CE3 TRP A 42 -3.128 -4.388 -3.495 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.252 -1.725 -2.557 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.325 -4.102 -2.157 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.387 -2.781 -1.700 1.00 0.00 C ATOM 0 H TRP A 42 -0.649 -2.907 -6.935 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.953 -5.424 -5.918 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.952 -4.060 -7.759 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.303 -5.189 -6.465 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.557 -1.507 -7.097 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.888 -0.145 -4.923 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.085 -5.411 -3.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.299 -0.706 -2.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.433 -4.913 -1.452 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -3.545 -2.592 -0.648 1.00 0.00 H new ATOM 613 N LYS A 43 -1.063 -7.227 -7.605 1.00 0.00 N ATOM 614 CA LYS A 43 -0.969 -8.313 -8.574 1.00 0.00 C ATOM 615 C LYS A 43 -2.192 -8.345 -9.477 1.00 0.00 C ATOM 616 O LYS A 43 -3.315 -8.114 -9.030 1.00 0.00 O ATOM 617 CB LYS A 43 -0.805 -9.653 -7.853 1.00 0.00 C ATOM 618 CG LYS A 43 -0.747 -10.852 -8.787 1.00 0.00 C ATOM 619 CD LYS A 43 -0.610 -12.154 -8.012 1.00 0.00 C ATOM 620 CE LYS A 43 -0.586 -13.357 -8.942 1.00 0.00 C ATOM 621 NZ LYS A 43 0.563 -13.306 -9.889 1.00 0.00 N ATOM 0 H LYS A 43 -1.087 -7.533 -6.632 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.092 -8.138 -9.198 1.00 0.00 H new ATOM 0 HB2 LYS A 43 0.107 -9.625 -7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.635 -9.785 -7.159 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.650 -10.884 -9.397 1.00 0.00 H new ATOM 0 HG3 LYS A 43 0.096 -10.743 -9.470 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.305 -12.132 -7.421 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.440 -12.251 -7.312 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.529 -14.271 -8.351 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.518 -13.399 -9.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.664 -14.227 -10.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.393 -12.567 -10.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.435 -13.088 -9.366 1.00 0.00 H new ATOM 635 N GLY A 44 -1.961 -8.624 -10.757 1.00 0.00 N ATOM 636 CA GLY A 44 -3.046 -8.669 -11.713 1.00 0.00 C ATOM 637 C GLY A 44 -3.462 -7.283 -12.159 1.00 0.00 C ATOM 638 O GLY A 44 -3.783 -7.069 -13.330 1.00 0.00 O ATOM 0 H GLY A 44 -1.039 -8.820 -11.147 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.741 -9.254 -12.581 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.901 -9.179 -11.269 1.00 0.00 H new ATOM 642 N PHE A 45 -3.456 -6.339 -11.223 1.00 0.00 N ATOM 643 CA PHE A 45 -3.833 -4.966 -11.520 1.00 0.00 C ATOM 644 C PHE A 45 -2.762 -4.267 -12.351 1.00 0.00 C ATOM 645 O PHE A 45 -1.574 -4.335 -12.036 1.00 0.00 O ATOM 646 CB PHE A 45 -4.091 -4.183 -10.228 1.00 0.00 C ATOM 647 CG PHE A 45 -5.324 -4.621 -9.484 1.00 0.00 C ATOM 648 CD1 PHE A 45 -5.503 -5.946 -9.118 1.00 0.00 C ATOM 649 CD2 PHE A 45 -6.306 -3.701 -9.152 1.00 0.00 C ATOM 650 CE1 PHE A 45 -6.638 -6.345 -8.436 1.00 0.00 C ATOM 651 CE2 PHE A 45 -7.442 -4.094 -8.471 1.00 0.00 C ATOM 652 CZ PHE A 45 -7.608 -5.418 -8.113 1.00 0.00 C ATOM 0 H PHE A 45 -3.193 -6.503 -10.251 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.753 -4.995 -12.103 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -3.227 -4.288 -9.572 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -4.181 -3.124 -10.469 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.747 -6.675 -9.368 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -6.182 -2.665 -9.429 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -6.765 -7.380 -8.157 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -8.200 -3.367 -8.219 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.496 -5.727 -7.581 1.00 0.00 H new ATOM 662 N SER A 46 -3.195 -3.590 -13.411 1.00 0.00 N ATOM 663 CA SER A 46 -2.280 -2.870 -14.290 1.00 0.00 C ATOM 664 C SER A 46 -1.625 -1.706 -13.553 1.00 0.00 C ATOM 665 O SER A 46 -2.098 -1.285 -12.497 1.00 0.00 O ATOM 666 CB SER A 46 -3.021 -2.358 -15.526 1.00 0.00 C ATOM 667 OG SER A 46 -2.145 -1.658 -16.392 1.00 0.00 O ATOM 0 H SER A 46 -4.176 -3.525 -13.682 1.00 0.00 H new ATOM 0 HA SER A 46 -1.499 -3.561 -14.607 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.470 -3.197 -16.058 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.836 -1.702 -15.220 1.00 0.00 H new ATOM 0 HG SER A 46 -2.642 -1.342 -17.175 1.00 0.00 H new ATOM 673 N ASP A 47 -0.532 -1.197 -14.113 1.00 0.00 N ATOM 674 CA ASP A 47 0.195 -0.084 -13.511 1.00 0.00 C ATOM 675 C ASP A 47 -0.750 1.069 -13.179 1.00 0.00 C ATOM 676 O ASP A 47 -0.653 1.678 -12.115 1.00 0.00 O ATOM 677 CB ASP A 47 1.297 0.398 -14.458 1.00 0.00 C ATOM 678 CG ASP A 47 2.171 1.477 -13.843 1.00 0.00 C ATOM 679 OD1 ASP A 47 1.954 1.819 -12.661 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.077 1.975 -14.543 1.00 0.00 O ATOM 0 H ASP A 47 -0.129 -1.539 -14.986 1.00 0.00 H new ATOM 0 HA ASP A 47 0.648 -0.434 -12.583 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.921 -0.449 -14.744 1.00 0.00 H new ATOM 0 HB3 ASP A 47 0.843 0.782 -15.371 1.00 0.00 H new ATOM 685 N GLU A 48 -1.666 1.361 -14.094 1.00 0.00 N ATOM 686 CA GLU A 48 -2.629 2.435 -13.898 1.00 0.00 C ATOM 687 C GLU A 48 -3.541 2.142 -12.708 1.00 0.00 C ATOM 688 O GLU A 48 -3.923 3.048 -11.966 1.00 0.00 O ATOM 689 CB GLU A 48 -3.462 2.626 -15.166 1.00 0.00 C ATOM 690 CG GLU A 48 -4.211 1.376 -15.599 1.00 0.00 C ATOM 691 CD GLU A 48 -5.031 1.596 -16.856 1.00 0.00 C ATOM 692 OE1 GLU A 48 -4.437 1.946 -17.897 1.00 0.00 O ATOM 693 OE2 GLU A 48 -6.265 1.418 -16.798 1.00 0.00 O ATOM 0 H GLU A 48 -1.761 0.867 -14.981 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.081 3.353 -13.687 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.179 3.430 -15.001 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.806 2.945 -15.976 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.497 0.570 -15.771 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.869 1.053 -14.792 1.00 0.00 H new ATOM 700 N ASP A 49 -3.888 0.869 -12.536 1.00 0.00 N ATOM 701 CA ASP A 49 -4.757 0.444 -11.447 1.00 0.00 C ATOM 702 C ASP A 49 -4.166 0.790 -10.082 1.00 0.00 C ATOM 703 O ASP A 49 -4.904 1.008 -9.121 1.00 0.00 O ATOM 704 CB ASP A 49 -5.015 -1.059 -11.538 1.00 0.00 C ATOM 705 CG ASP A 49 -5.789 -1.439 -12.785 1.00 0.00 C ATOM 706 OD1 ASP A 49 -5.302 -1.152 -13.898 1.00 0.00 O ATOM 707 OD2 ASP A 49 -6.885 -2.023 -12.648 1.00 0.00 O ATOM 0 H ASP A 49 -3.577 0.110 -13.143 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.699 0.982 -11.547 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.063 -1.589 -11.529 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.569 -1.384 -10.657 1.00 0.00 H new ATOM 712 N ASN A 50 -2.836 0.830 -9.996 1.00 0.00 N ATOM 713 CA ASN A 50 -2.158 1.143 -8.738 1.00 0.00 C ATOM 714 C ASN A 50 -2.768 2.373 -8.074 1.00 0.00 C ATOM 715 O ASN A 50 -3.211 3.303 -8.750 1.00 0.00 O ATOM 716 CB ASN A 50 -0.662 1.375 -8.961 1.00 0.00 C ATOM 717 CG ASN A 50 0.052 0.148 -9.490 1.00 0.00 C ATOM 718 OD1 ASN A 50 -0.125 -0.958 -8.980 1.00 0.00 O ATOM 719 ND2 ASN A 50 0.885 0.342 -10.505 1.00 0.00 N ATOM 0 H ASN A 50 -2.209 0.650 -10.780 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.290 0.284 -8.080 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.528 2.198 -9.663 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.202 1.680 -8.021 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.409 -0.443 -10.892 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.002 1.276 -10.898 1.00 0.00 H new ATOM 726 N THR A 51 -2.790 2.368 -6.744 1.00 0.00 N ATOM 727 CA THR A 51 -3.347 3.480 -5.983 1.00 0.00 C ATOM 728 C THR A 51 -2.718 3.560 -4.598 1.00 0.00 C ATOM 729 O THR A 51 -2.363 2.541 -4.008 1.00 0.00 O ATOM 730 CB THR A 51 -4.876 3.354 -5.830 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.398 4.518 -5.179 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.245 2.115 -5.024 1.00 0.00 C ATOM 0 H THR A 51 -2.428 1.605 -6.172 1.00 0.00 H new ATOM 0 HA THR A 51 -3.121 4.389 -6.541 1.00 0.00 H new ATOM 0 HB THR A 51 -5.310 3.263 -6.826 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.370 4.433 -5.086 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.329 2.051 -4.931 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.871 1.226 -5.532 1.00 0.00 H new ATOM 0 HG23 THR A 51 -4.799 2.181 -4.031 1.00 0.00 H new ATOM 740 N TRP A 52 -2.577 4.779 -4.092 1.00 0.00 N ATOM 741 CA TRP A 52 -1.993 5.006 -2.782 1.00 0.00 C ATOM 742 C TRP A 52 -3.077 4.961 -1.705 1.00 0.00 C ATOM 743 O TRP A 52 -4.210 5.383 -1.939 1.00 0.00 O ATOM 744 CB TRP A 52 -1.284 6.357 -2.755 1.00 0.00 C ATOM 745 CG TRP A 52 -0.390 6.599 -3.937 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.750 6.640 -5.256 1.00 0.00 C ATOM 747 CD2 TRP A 52 1.019 6.830 -3.903 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.353 6.882 -6.039 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.450 7.006 -5.231 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.956 6.906 -2.876 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.781 7.254 -5.553 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.274 7.152 -3.194 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.677 7.326 -4.524 1.00 0.00 C ATOM 0 H TRP A 52 -2.863 5.630 -4.576 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.266 4.219 -2.580 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.032 7.148 -2.710 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.691 6.427 -1.843 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.755 6.502 -5.628 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.354 6.957 -7.056 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.655 6.774 -1.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.094 7.385 -6.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.009 7.212 -2.404 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.717 7.521 -4.741 1.00 0.00 H new ATOM 764 N GLU A 53 -2.731 4.444 -0.530 1.00 0.00 N ATOM 765 CA GLU A 53 -3.686 4.343 0.573 1.00 0.00 C ATOM 766 C GLU A 53 -2.981 4.409 1.924 1.00 0.00 C ATOM 767 O GLU A 53 -1.820 4.018 2.046 1.00 0.00 O ATOM 768 CB GLU A 53 -4.490 3.045 0.476 1.00 0.00 C ATOM 769 CG GLU A 53 -3.628 1.808 0.318 1.00 0.00 C ATOM 770 CD GLU A 53 -3.156 1.609 -1.105 1.00 0.00 C ATOM 771 OE1 GLU A 53 -3.725 2.250 -2.010 1.00 0.00 O ATOM 772 OE2 GLU A 53 -2.234 0.795 -1.317 1.00 0.00 O ATOM 0 H GLU A 53 -1.799 4.089 -0.315 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.366 5.191 0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.102 2.939 1.371 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.173 3.113 -0.371 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.763 1.885 0.977 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.193 0.932 0.636 1.00 0.00 H new ATOM 779 N PRO A 54 -3.682 4.907 2.964 1.00 0.00 N ATOM 780 CA PRO A 54 -3.129 5.028 4.317 1.00 0.00 C ATOM 781 C PRO A 54 -2.442 3.752 4.783 1.00 0.00 C ATOM 782 O PRO A 54 -2.959 2.649 4.600 1.00 0.00 O ATOM 783 CB PRO A 54 -4.357 5.324 5.194 1.00 0.00 C ATOM 784 CG PRO A 54 -5.545 5.123 4.310 1.00 0.00 C ATOM 785 CD PRO A 54 -5.067 5.387 2.914 1.00 0.00 C ATOM 0 HA PRO A 54 -2.361 5.800 4.366 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.393 4.657 6.055 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.325 6.342 5.581 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.935 4.110 4.404 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -6.353 5.802 4.581 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.658 4.849 2.173 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.122 6.445 2.658 1.00 0.00 H new ATOM 793 N GLU A 55 -1.268 3.915 5.382 1.00 0.00 N ATOM 794 CA GLU A 55 -0.488 2.792 5.876 1.00 0.00 C ATOM 795 C GLU A 55 -1.265 1.987 6.918 1.00 0.00 C ATOM 796 O GLU A 55 -1.103 0.771 7.017 1.00 0.00 O ATOM 797 CB GLU A 55 0.832 3.292 6.481 1.00 0.00 C ATOM 798 CG GLU A 55 0.687 3.942 7.853 1.00 0.00 C ATOM 799 CD GLU A 55 -0.021 5.285 7.815 1.00 0.00 C ATOM 800 OE1 GLU A 55 -1.216 5.324 7.458 1.00 0.00 O ATOM 801 OE2 GLU A 55 0.623 6.301 8.149 1.00 0.00 O ATOM 0 H GLU A 55 -0.834 4.825 5.537 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.275 2.136 5.032 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.523 2.452 6.561 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.282 4.011 5.797 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.136 3.268 8.509 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.677 4.074 8.290 1.00 0.00 H new ATOM 808 N GLU A 56 -2.091 2.679 7.704 1.00 0.00 N ATOM 809 CA GLU A 56 -2.879 2.048 8.746 1.00 0.00 C ATOM 810 C GLU A 56 -3.533 0.762 8.247 1.00 0.00 C ATOM 811 O GLU A 56 -3.406 -0.293 8.869 1.00 0.00 O ATOM 812 CB GLU A 56 -3.949 3.021 9.229 1.00 0.00 C ATOM 813 CG GLU A 56 -4.392 2.759 10.647 1.00 0.00 C ATOM 814 CD GLU A 56 -5.494 3.695 11.106 1.00 0.00 C ATOM 815 OE1 GLU A 56 -5.913 4.557 10.305 1.00 0.00 O ATOM 816 OE2 GLU A 56 -5.937 3.567 12.266 1.00 0.00 O ATOM 0 H GLU A 56 -2.227 3.687 7.631 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.215 1.787 9.570 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.565 4.039 9.157 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.813 2.959 8.568 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.740 1.729 10.729 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.536 2.860 11.314 1.00 0.00 H new ATOM 823 N ASN A 57 -4.227 0.859 7.120 1.00 0.00 N ATOM 824 CA ASN A 57 -4.896 -0.295 6.532 1.00 0.00 C ATOM 825 C ASN A 57 -3.880 -1.310 6.021 1.00 0.00 C ATOM 826 O ASN A 57 -4.087 -2.519 6.121 1.00 0.00 O ATOM 827 CB ASN A 57 -5.798 0.145 5.380 1.00 0.00 C ATOM 828 CG ASN A 57 -6.926 1.047 5.837 1.00 0.00 C ATOM 829 OD1 ASN A 57 -7.756 0.657 6.658 1.00 0.00 O ATOM 830 ND2 ASN A 57 -6.962 2.264 5.306 1.00 0.00 N ATOM 0 H ASN A 57 -4.341 1.726 6.594 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.501 -0.763 7.308 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.200 0.667 4.634 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.216 -0.736 4.894 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.698 2.917 5.576 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.253 2.546 4.629 1.00 0.00 H new ATOM 837 N LEU A 58 -2.797 -0.801 5.450 1.00 0.00 N ATOM 838 CA LEU A 58 -1.752 -1.646 4.886 1.00 0.00 C ATOM 839 C LEU A 58 -1.156 -2.583 5.928 1.00 0.00 C ATOM 840 O LEU A 58 -0.701 -2.152 6.988 1.00 0.00 O ATOM 841 CB LEU A 58 -0.654 -0.775 4.273 1.00 0.00 C ATOM 842 CG LEU A 58 -1.166 0.376 3.404 1.00 0.00 C ATOM 843 CD1 LEU A 58 -0.035 1.015 2.620 1.00 0.00 C ATOM 844 CD2 LEU A 58 -2.255 -0.109 2.468 1.00 0.00 C ATOM 0 H LEU A 58 -2.618 0.200 5.365 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.206 -2.263 4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.044 -0.363 5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.002 -1.406 3.670 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.587 1.134 4.064 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.429 1.829 2.012 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.711 1.406 3.311 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.426 0.269 1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -2.607 0.723 1.858 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -1.857 -0.891 1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.085 -0.508 3.051 1.00 0.00 H new ATOM 856 N ASP A 59 -1.150 -3.871 5.601 1.00 0.00 N ATOM 857 CA ASP A 59 -0.596 -4.890 6.479 1.00 0.00 C ATOM 858 C ASP A 59 0.678 -5.457 5.864 1.00 0.00 C ATOM 859 O ASP A 59 0.866 -6.672 5.792 1.00 0.00 O ATOM 860 CB ASP A 59 -1.620 -6.006 6.709 1.00 0.00 C ATOM 861 CG ASP A 59 -1.141 -7.040 7.710 1.00 0.00 C ATOM 862 OD1 ASP A 59 -0.883 -6.666 8.873 1.00 0.00 O ATOM 863 OD2 ASP A 59 -1.024 -8.224 7.331 1.00 0.00 O ATOM 0 H ASP A 59 -1.527 -4.234 4.725 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.356 -4.440 7.442 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.554 -5.570 7.062 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.836 -6.497 5.760 1.00 0.00 H new ATOM 868 N CYS A 60 1.545 -4.560 5.402 1.00 0.00 N ATOM 869 CA CYS A 60 2.798 -4.958 4.771 1.00 0.00 C ATOM 870 C CYS A 60 4.009 -4.350 5.480 1.00 0.00 C ATOM 871 O CYS A 60 4.817 -3.667 4.853 1.00 0.00 O ATOM 872 CB CYS A 60 2.794 -4.537 3.299 1.00 0.00 C ATOM 873 SG CYS A 60 2.596 -2.758 3.039 1.00 0.00 S ATOM 0 H CYS A 60 1.402 -3.551 5.453 1.00 0.00 H new ATOM 0 HA CYS A 60 2.878 -6.042 4.846 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.728 -4.859 2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.988 -5.060 2.785 1.00 0.00 H new ATOM 0 HG CYS A 60 2.607 -2.502 1.765 1.00 0.00 H new ATOM 879 N PRO A 61 4.167 -4.594 6.795 1.00 0.00 N ATOM 880 CA PRO A 61 5.302 -4.063 7.556 1.00 0.00 C ATOM 881 C PRO A 61 6.634 -4.545 6.996 1.00 0.00 C ATOM 882 O PRO A 61 7.620 -3.807 6.985 1.00 0.00 O ATOM 883 CB PRO A 61 5.085 -4.606 8.975 1.00 0.00 C ATOM 884 CG PRO A 61 4.146 -5.752 8.814 1.00 0.00 C ATOM 885 CD PRO A 61 3.278 -5.411 7.639 1.00 0.00 C ATOM 0 HA PRO A 61 5.345 -2.975 7.516 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.026 -4.927 9.422 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.666 -3.842 9.629 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.690 -6.681 8.641 1.00 0.00 H new ATOM 0 HG3 PRO A 61 3.547 -5.895 9.713 1.00 0.00 H new ATOM 0 HD2 PRO A 61 2.936 -6.305 7.117 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.389 -4.858 7.941 1.00 0.00 H new ATOM 893 N ASP A 62 6.653 -5.791 6.533 1.00 0.00 N ATOM 894 CA ASP A 62 7.861 -6.382 5.971 1.00 0.00 C ATOM 895 C ASP A 62 8.297 -5.656 4.700 1.00 0.00 C ATOM 896 O ASP A 62 9.471 -5.314 4.549 1.00 0.00 O ATOM 897 CB ASP A 62 7.636 -7.865 5.672 1.00 0.00 C ATOM 898 CG ASP A 62 8.859 -8.526 5.066 1.00 0.00 C ATOM 899 OD1 ASP A 62 9.919 -8.532 5.726 1.00 0.00 O ATOM 900 OD2 ASP A 62 8.756 -9.039 3.931 1.00 0.00 O ATOM 0 H ASP A 62 5.843 -6.411 6.536 1.00 0.00 H new ATOM 0 HA ASP A 62 8.656 -6.280 6.710 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.366 -8.381 6.593 1.00 0.00 H new ATOM 0 HB3 ASP A 62 6.793 -7.971 4.989 1.00 0.00 H new ATOM 905 N LEU A 63 7.354 -5.426 3.786 1.00 0.00 N ATOM 906 CA LEU A 63 7.668 -4.744 2.536 1.00 0.00 C ATOM 907 C LEU A 63 8.059 -3.295 2.792 1.00 0.00 C ATOM 908 O LEU A 63 9.007 -2.789 2.194 1.00 0.00 O ATOM 909 CB LEU A 63 6.488 -4.803 1.564 1.00 0.00 C ATOM 910 CG LEU A 63 6.018 -6.209 1.178 1.00 0.00 C ATOM 911 CD1 LEU A 63 5.076 -6.135 -0.010 1.00 0.00 C ATOM 912 CD2 LEU A 63 7.200 -7.116 0.860 1.00 0.00 C ATOM 0 H LEU A 63 6.377 -5.700 3.888 1.00 0.00 H new ATOM 0 HA LEU A 63 8.514 -5.261 2.084 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.648 -4.268 2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.763 -4.269 0.654 1.00 0.00 H new ATOM 0 HG LEU A 63 5.486 -6.636 2.028 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.747 -7.139 -0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.210 -5.527 0.250 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.594 -5.686 -0.857 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.836 -8.107 0.589 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.766 -6.698 0.028 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.845 -7.193 1.735 1.00 0.00 H new ATOM 924 N ILE A 64 7.333 -2.631 3.689 1.00 0.00 N ATOM 925 CA ILE A 64 7.622 -1.242 4.023 1.00 0.00 C ATOM 926 C ILE A 64 9.071 -1.103 4.472 1.00 0.00 C ATOM 927 O ILE A 64 9.764 -0.160 4.087 1.00 0.00 O ATOM 928 CB ILE A 64 6.688 -0.713 5.131 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.234 -0.726 4.650 1.00 0.00 C ATOM 930 CG2 ILE A 64 7.102 0.693 5.548 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.239 -0.301 5.708 1.00 0.00 C ATOM 0 H ILE A 64 6.543 -3.032 4.195 1.00 0.00 H new ATOM 0 HA ILE A 64 7.453 -0.648 3.125 1.00 0.00 H new ATOM 0 HB ILE A 64 6.771 -1.367 5.999 1.00 0.00 H new ATOM 0 HG12 ILE A 64 5.140 -0.065 3.789 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.982 -1.730 4.310 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.433 1.052 6.330 1.00 0.00 H new ATOM 0 HG22 ILE A 64 8.125 0.674 5.925 1.00 0.00 H new ATOM 0 HG23 ILE A 64 7.045 1.359 4.687 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.231 -0.335 5.294 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.304 -0.976 6.561 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.464 0.715 6.032 1.00 0.00 H new ATOM 943 N ALA A 65 9.527 -2.059 5.274 1.00 0.00 N ATOM 944 CA ALA A 65 10.899 -2.058 5.761 1.00 0.00 C ATOM 945 C ALA A 65 11.872 -2.184 4.595 1.00 0.00 C ATOM 946 O ALA A 65 12.855 -1.448 4.509 1.00 0.00 O ATOM 947 CB ALA A 65 11.109 -3.189 6.756 1.00 0.00 C ATOM 0 H ALA A 65 8.965 -2.845 5.600 1.00 0.00 H new ATOM 0 HA ALA A 65 11.088 -1.113 6.270 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.140 -3.175 7.111 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.432 -3.061 7.601 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.906 -4.143 6.270 1.00 0.00 H new ATOM 953 N GLU A 66 11.578 -3.117 3.694 1.00 0.00 N ATOM 954 CA GLU A 66 12.410 -3.346 2.518 1.00 0.00 C ATOM 955 C GLU A 66 12.473 -2.090 1.654 1.00 0.00 C ATOM 956 O GLU A 66 13.513 -1.765 1.081 1.00 0.00 O ATOM 957 CB GLU A 66 11.858 -4.519 1.704 1.00 0.00 C ATOM 958 CG GLU A 66 11.854 -5.836 2.463 1.00 0.00 C ATOM 959 CD GLU A 66 11.318 -6.989 1.633 1.00 0.00 C ATOM 960 OE1 GLU A 66 10.952 -6.758 0.462 1.00 0.00 O ATOM 961 OE2 GLU A 66 11.267 -8.120 2.157 1.00 0.00 O ATOM 0 H GLU A 66 10.765 -3.730 3.757 1.00 0.00 H new ATOM 0 HA GLU A 66 13.420 -3.589 2.849 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.840 -4.286 1.391 1.00 0.00 H new ATOM 0 HB3 GLU A 66 12.452 -4.633 0.797 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.869 -6.067 2.786 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.249 -5.730 3.363 1.00 0.00 H new ATOM 968 N PHE A 67 11.347 -1.390 1.572 1.00 0.00 N ATOM 969 CA PHE A 67 11.247 -0.167 0.789 1.00 0.00 C ATOM 970 C PHE A 67 12.189 0.911 1.321 1.00 0.00 C ATOM 971 O PHE A 67 12.926 1.537 0.557 1.00 0.00 O ATOM 972 CB PHE A 67 9.804 0.340 0.822 1.00 0.00 C ATOM 973 CG PHE A 67 9.632 1.738 0.305 1.00 0.00 C ATOM 974 CD1 PHE A 67 9.954 2.057 -1.004 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.147 2.734 1.136 1.00 0.00 C ATOM 976 CE1 PHE A 67 9.793 3.346 -1.475 1.00 0.00 C ATOM 977 CE2 PHE A 67 8.986 4.024 0.674 1.00 0.00 C ATOM 978 CZ PHE A 67 9.310 4.332 -0.634 1.00 0.00 C ATOM 0 H PHE A 67 10.482 -1.654 2.045 1.00 0.00 H new ATOM 0 HA PHE A 67 11.538 -0.390 -0.237 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.181 -0.333 0.233 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.439 0.296 1.848 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.335 1.291 -1.663 1.00 0.00 H new ATOM 0 HD2 PHE A 67 8.892 2.498 2.158 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.044 3.583 -2.498 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.608 4.792 1.333 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.186 5.341 -0.999 1.00 0.00 H new ATOM 988 N LEU A 68 12.146 1.130 2.630 1.00 0.00 N ATOM 989 CA LEU A 68 12.978 2.141 3.270 1.00 0.00 C ATOM 990 C LEU A 68 14.462 1.810 3.152 1.00 0.00 C ATOM 991 O LEU A 68 15.293 2.707 3.027 1.00 0.00 O ATOM 992 CB LEU A 68 12.577 2.285 4.736 1.00 0.00 C ATOM 993 CG LEU A 68 11.090 2.554 4.961 1.00 0.00 C ATOM 994 CD1 LEU A 68 10.789 2.693 6.441 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.650 3.800 4.205 1.00 0.00 C ATOM 0 H LEU A 68 11.540 0.618 3.271 1.00 0.00 H new ATOM 0 HA LEU A 68 12.816 3.088 2.755 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.853 1.374 5.267 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.152 3.098 5.179 1.00 0.00 H new ATOM 0 HG LEU A 68 10.527 1.704 4.576 1.00 0.00 H new ATOM 0 HD11 LEU A 68 9.725 2.884 6.579 1.00 0.00 H new ATOM 0 HD12 LEU A 68 11.062 1.772 6.956 1.00 0.00 H new ATOM 0 HD13 LEU A 68 11.363 3.523 6.853 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.588 3.975 4.378 1.00 0.00 H new ATOM 0 HD22 LEU A 68 11.221 4.659 4.556 1.00 0.00 H new ATOM 0 HD23 LEU A 68 10.825 3.659 3.138 1.00 0.00 H new ATOM 1007 N GLN A 69 14.790 0.520 3.194 1.00 0.00 N ATOM 1008 CA GLN A 69 16.180 0.086 3.089 1.00 0.00 C ATOM 1009 C GLN A 69 16.857 0.709 1.872 1.00 0.00 C ATOM 1010 O GLN A 69 18.043 1.038 1.912 1.00 0.00 O ATOM 1011 CB GLN A 69 16.265 -1.441 3.009 1.00 0.00 C ATOM 1012 CG GLN A 69 15.828 -2.144 4.284 1.00 0.00 C ATOM 1013 CD GLN A 69 15.952 -3.652 4.191 1.00 0.00 C ATOM 1014 OE1 GLN A 69 17.039 -4.185 3.968 1.00 0.00 O ATOM 1015 NE2 GLN A 69 14.835 -4.350 4.365 1.00 0.00 N ATOM 0 H GLN A 69 14.116 -0.238 3.299 1.00 0.00 H new ATOM 0 HA GLN A 69 16.702 0.422 3.985 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.645 -1.788 2.182 1.00 0.00 H new ATOM 0 HB3 GLN A 69 17.291 -1.728 2.780 1.00 0.00 H new ATOM 0 HG2 GLN A 69 16.431 -1.784 5.118 1.00 0.00 H new ATOM 0 HG3 GLN A 69 14.793 -1.881 4.503 1.00 0.00 H new ATOM 0 HE21 GLN A 69 13.955 -3.867 4.548 1.00 0.00 H new ATOM 0 HE22 GLN A 69 14.857 -5.369 4.316 1.00 0.00 H new ATOM 1024 N SER A 70 16.094 0.873 0.795 1.00 0.00 N ATOM 1025 CA SER A 70 16.619 1.464 -0.431 1.00 0.00 C ATOM 1026 C SER A 70 17.220 2.836 -0.148 1.00 0.00 C ATOM 1027 O SER A 70 18.367 3.110 -0.502 1.00 0.00 O ATOM 1028 CB SER A 70 15.509 1.593 -1.475 1.00 0.00 C ATOM 1029 OG SER A 70 16.010 2.120 -2.692 1.00 0.00 O ATOM 0 H SER A 70 15.111 0.605 0.747 1.00 0.00 H new ATOM 0 HA SER A 70 17.400 0.810 -0.819 1.00 0.00 H new ATOM 0 HB2 SER A 70 15.061 0.616 -1.656 1.00 0.00 H new ATOM 0 HB3 SER A 70 14.720 2.240 -1.093 1.00 0.00 H new ATOM 0 HG SER A 70 15.281 2.191 -3.343 1.00 0.00 H new ATOM 1035 N GLN A 71 16.434 3.691 0.496 1.00 0.00 N ATOM 1036 CA GLN A 71 16.876 5.037 0.838 1.00 0.00 C ATOM 1037 C GLN A 71 17.508 5.059 2.226 1.00 0.00 C ATOM 1038 O GLN A 71 16.820 4.869 3.229 1.00 0.00 O ATOM 1039 CB GLN A 71 15.687 5.995 0.787 1.00 0.00 C ATOM 1040 CG GLN A 71 14.963 5.986 -0.549 1.00 0.00 C ATOM 1041 CD GLN A 71 13.673 6.789 -0.538 1.00 0.00 C ATOM 1042 OE1 GLN A 71 13.022 6.945 -1.571 1.00 0.00 O ATOM 1043 NE2 GLN A 71 13.288 7.293 0.630 1.00 0.00 N ATOM 0 H GLN A 71 15.483 3.474 0.793 1.00 0.00 H new ATOM 0 HA GLN A 71 17.627 5.355 0.115 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.983 5.731 1.576 1.00 0.00 H new ATOM 0 HB3 GLN A 71 16.035 7.006 0.997 1.00 0.00 H new ATOM 0 HG2 GLN A 71 15.626 6.386 -1.316 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.739 4.956 -0.827 1.00 0.00 H new ATOM 0 HE21 GLN A 71 13.856 7.141 1.463 1.00 0.00 H new ATOM 0 HE22 GLN A 71 12.424 7.832 0.693 1.00 0.00 H new ATOM 1270 N GLN B 5 2.440 -11.068 0.834 1.00 0.00 N ATOM 1271 CA GLN B 5 2.117 -9.947 1.707 1.00 0.00 C ATOM 1272 C GLN B 5 0.757 -9.374 1.317 1.00 0.00 C ATOM 1273 O GLN B 5 0.360 -9.455 0.157 1.00 0.00 O ATOM 1274 CB GLN B 5 3.197 -8.869 1.617 1.00 0.00 C ATOM 1275 CG GLN B 5 3.041 -7.763 2.647 1.00 0.00 C ATOM 1276 CD GLN B 5 3.132 -8.272 4.075 1.00 0.00 C ATOM 1277 OE1 GLN B 5 2.305 -9.069 4.518 1.00 0.00 O ATOM 1278 NE2 GLN B 5 4.144 -7.814 4.803 1.00 0.00 N ATOM 0 HA GLN B 5 2.075 -10.298 2.738 1.00 0.00 H new ATOM 0 HB2 GLN B 5 4.175 -9.335 1.742 1.00 0.00 H new ATOM 0 HB3 GLN B 5 3.178 -8.430 0.619 1.00 0.00 H new ATOM 0 HG2 GLN B 5 3.812 -7.010 2.485 1.00 0.00 H new ATOM 0 HG3 GLN B 5 2.079 -7.271 2.502 1.00 0.00 H new ATOM 0 HE21 GLN B 5 4.807 -7.154 4.396 1.00 0.00 H new ATOM 0 HE22 GLN B 5 4.258 -8.122 5.769 1.00 0.00 H new ATOM 1287 N THR B 6 0.027 -8.828 2.287 1.00 0.00 N ATOM 1288 CA THR B 6 -1.301 -8.286 2.012 1.00 0.00 C ATOM 1289 C THR B 6 -1.509 -6.898 2.615 1.00 0.00 C ATOM 1290 O THR B 6 -0.874 -6.533 3.604 1.00 0.00 O ATOM 1291 CB THR B 6 -2.398 -9.225 2.545 1.00 0.00 C ATOM 1292 OG1 THR B 6 -2.320 -9.309 3.972 1.00 0.00 O ATOM 1293 CG2 THR B 6 -2.258 -10.617 1.946 1.00 0.00 C ATOM 0 H THR B 6 0.328 -8.750 3.259 1.00 0.00 H new ATOM 0 HA THR B 6 -1.372 -8.201 0.928 1.00 0.00 H new ATOM 0 HB THR B 6 -3.366 -8.816 2.256 1.00 0.00 H new ATOM 0 HG1 THR B 6 -2.483 -10.233 4.255 1.00 0.00 H new ATOM 0 HG21 THR B 6 -3.044 -11.262 2.338 1.00 0.00 H new ATOM 0 HG22 THR B 6 -2.345 -10.557 0.861 1.00 0.00 H new ATOM 0 HG23 THR B 6 -1.284 -11.030 2.210 1.00 0.00 H new ATOM 1301 N ALA B 7 -2.418 -6.138 2.005 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.742 -4.789 2.461 1.00 0.00 C ATOM 1303 C ALA B 7 -4.082 -4.332 1.886 1.00 0.00 C ATOM 1304 O ALA B 7 -4.329 -4.471 0.689 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.640 -3.812 2.072 1.00 0.00 C ATOM 0 H ALA B 7 -2.947 -6.439 1.186 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.821 -4.808 3.548 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -1.900 -2.813 2.421 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.700 -4.123 2.529 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.530 -3.801 0.988 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.945 -3.789 2.743 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.259 -3.318 2.307 1.00 0.00 C ATOM 1313 C ARG B 8 -6.126 -2.123 1.367 1.00 0.00 C ATOM 1314 O ARG B 8 -5.335 -1.213 1.615 1.00 0.00 O ATOM 1315 CB ARG B 8 -7.130 -2.921 3.505 1.00 0.00 C ATOM 1316 CG ARG B 8 -7.484 -4.066 4.444 1.00 0.00 C ATOM 1317 CD ARG B 8 -6.294 -4.500 5.286 1.00 0.00 C ATOM 1318 NE ARG B 8 -6.692 -5.328 6.426 1.00 0.00 N ATOM 1319 CZ ARG B 8 -7.315 -6.499 6.317 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -7.601 -6.998 5.123 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -7.649 -7.174 7.408 1.00 0.00 N ATOM 0 H ARG B 8 -4.760 -3.665 3.738 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.737 -4.142 1.777 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.611 -2.150 4.074 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -8.053 -2.476 3.134 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.299 -3.759 5.099 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.845 -4.914 3.862 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -5.594 -5.056 4.662 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -5.766 -3.617 5.648 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.478 -4.986 7.363 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.343 -6.484 4.280 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.079 -7.896 5.047 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.428 -6.796 8.329 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.127 -8.072 7.326 1.00 0.00 H new