USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 445 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 31 CYS SG : rot 150:sc= -2.09! USER MOD Set 1.2: A 34 CYS SG : rot 165:sc= -2.71 USER MOD Set 1.3: A 56 HIS : no HE2:sc= 0.318 K(o=-7.5,f=-9.6) USER MOD Set 1.4: A 58 HIS : no HD1:sc= -1.15 X(o=-7.5,f=-7.7) USER MOD Set 1.5: A 59 CYS SG : rot -156:sc= -1.84 USER MOD Set 2.1: A 18 HIS :FLIP no HD1:sc= -2.79 F(o=-5.7!,f=-4.1) USER MOD Set 2.2: A 48 CYS SG : rot -124:sc= 0.678 USER MOD Set 2.3: A 51 CYS SG : rot -50:sc= -0.718 USER MOD Set 2.4: A 68 CYS SG : rot 52:sc= -1.25 USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.118) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0592 K(o=-0.059,f=-1.7!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.281) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 159:sc=-2.64e-05 (180deg=-0.6) USER MOD Single : A 41 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.2!) USER MOD Single : A 42 ASN : amide:sc= -0.0827 K(o=-0.083,f=-1.8!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0898) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 159:sc= -0.048 (180deg=-0.391) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -9.8! C(o=-11!,f=-9.8!) USER MOD Single : A 60 GLN :FLIP amide:sc= -2.1 F(o=-3.2!,f=-2.1) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -0.045 X(o=-0.045,f=0) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -3.777 4.160 8.180 1.00 0.00 N ATOM 193 CA LYS A 16 -5.178 3.778 8.318 1.00 0.00 C ATOM 194 C LYS A 16 -5.573 2.763 7.250 1.00 0.00 C ATOM 195 O LYS A 16 -6.146 3.107 6.216 1.00 0.00 O ATOM 196 CB LYS A 16 -6.076 5.013 8.222 1.00 0.00 C ATOM 197 CG LYS A 16 -5.887 5.804 6.939 1.00 0.00 C ATOM 198 CD LYS A 16 -6.159 7.284 7.151 1.00 0.00 C ATOM 199 CE LYS A 16 -7.646 7.594 7.070 1.00 0.00 C ATOM 200 NZ LYS A 16 -8.322 7.418 8.386 1.00 0.00 N ATOM 0 HA LYS A 16 -5.309 3.317 9.297 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.118 4.701 8.297 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.876 5.664 9.073 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.869 5.669 6.574 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.555 5.417 6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.775 7.590 8.124 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.624 7.865 6.400 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.785 8.618 6.724 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.113 6.942 6.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.270 7.843 8.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.405 6.404 8.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.763 7.884 9.129 1.00 0.00 H new ATOM 214 N PRO A 17 -5.263 1.484 7.505 1.00 0.00 N ATOM 215 CA PRO A 17 -5.579 0.393 6.578 1.00 0.00 C ATOM 216 C PRO A 17 -7.077 0.116 6.497 1.00 0.00 C ATOM 217 O PRO A 17 -7.777 0.135 7.510 1.00 0.00 O ATOM 218 CB PRO A 17 -4.845 -0.808 7.179 1.00 0.00 C ATOM 219 CG PRO A 17 -4.727 -0.492 8.630 1.00 0.00 C ATOM 220 CD PRO A 17 -4.580 1.002 8.718 1.00 0.00 C ATOM 0 HA PRO A 17 -5.278 0.626 5.557 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.400 -1.732 7.019 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.865 -0.942 6.722 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.608 -0.830 9.176 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.866 -0.995 9.070 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.041 1.398 9.623 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.532 1.302 8.736 1.00 0.00 H new ATOM 228 N HIS A 18 -7.562 -0.141 5.286 1.00 0.00 N ATOM 229 CA HIS A 18 -8.977 -0.423 5.074 1.00 0.00 C ATOM 230 C HIS A 18 -9.453 -1.540 5.998 1.00 0.00 C ATOM 231 O HIS A 18 -8.917 -2.648 5.977 1.00 0.00 O ATOM 232 CB HIS A 18 -9.229 -0.809 3.616 1.00 0.00 C ATOM 233 CG HIS A 18 -8.900 0.281 2.643 1.00 0.00 C ATOM 234 ND1 HIS A 18 -7.743 0.580 2.007 1.00 0.00 N flip ATOM 235 CD2 HIS A 18 -9.819 1.219 2.224 1.00 0.00 C flip ATOM 236 CE1 HIS A 18 -7.982 1.681 1.222 1.00 0.00 C flip ATOM 237 NE2 HIS A 18 -9.243 2.047 1.371 1.00 0.00 N flip ATOM 0 H HIS A 18 -6.996 -0.160 4.437 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.541 0.481 5.305 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.636 -1.691 3.375 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.276 -1.086 3.498 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.849 1.269 2.543 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.257 2.168 0.586 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.695 2.835 0.906 1.00 0.00 H new ATOM 245 N LYS A 19 -10.462 -1.241 6.809 1.00 0.00 N ATOM 246 CA LYS A 19 -11.012 -2.219 7.740 1.00 0.00 C ATOM 247 C LYS A 19 -12.284 -2.847 7.182 1.00 0.00 C ATOM 248 O LYS A 19 -13.353 -2.236 7.206 1.00 0.00 O ATOM 249 CB LYS A 19 -11.305 -1.560 9.090 1.00 0.00 C ATOM 250 CG LYS A 19 -10.056 -1.175 9.863 1.00 0.00 C ATOM 251 CD LYS A 19 -9.638 -2.271 10.829 1.00 0.00 C ATOM 252 CE LYS A 19 -8.611 -3.203 10.203 1.00 0.00 C ATOM 253 NZ LYS A 19 -8.261 -4.331 11.110 1.00 0.00 N ATOM 0 H LYS A 19 -10.916 -0.328 6.840 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.271 -3.006 7.880 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.910 -0.668 8.926 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.901 -2.242 9.696 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.243 -0.974 9.165 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.238 -0.253 10.415 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.222 -1.823 11.732 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.514 -2.844 11.132 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.003 -3.598 9.266 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.710 -2.640 9.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.559 -4.943 10.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.863 -3.955 11.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.116 -4.884 11.322 1.00 0.00 H new ATOM 267 N PHE A 20 -12.164 -4.072 6.681 1.00 0.00 N ATOM 268 CA PHE A 20 -13.305 -4.783 6.117 1.00 0.00 C ATOM 269 C PHE A 20 -13.906 -5.745 7.138 1.00 0.00 C ATOM 270 O PHE A 20 -13.284 -6.058 8.154 1.00 0.00 O ATOM 271 CB PHE A 20 -12.885 -5.552 4.862 1.00 0.00 C ATOM 272 CG PHE A 20 -11.808 -4.865 4.071 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.125 -3.858 3.174 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.480 -5.228 4.225 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.136 -3.224 2.445 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.487 -4.597 3.499 1.00 0.00 C ATOM 277 CZ PHE A 20 -9.816 -3.595 2.607 1.00 0.00 C ATOM 0 H PHE A 20 -11.288 -4.593 6.654 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.062 -4.047 5.848 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.536 -6.543 5.152 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.757 -5.696 4.225 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.156 -3.565 3.043 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.218 -6.012 4.920 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.396 -2.439 1.750 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.455 -4.887 3.629 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.042 -3.103 2.037 1.00 0.00 H new ATOM 287 N LYS A 21 -15.120 -6.209 6.862 1.00 0.00 N ATOM 288 CA LYS A 21 -15.806 -7.136 7.755 1.00 0.00 C ATOM 289 C LYS A 21 -16.660 -8.121 6.964 1.00 0.00 C ATOM 290 O LYS A 21 -17.375 -7.735 6.039 1.00 0.00 O ATOM 291 CB LYS A 21 -16.683 -6.366 8.746 1.00 0.00 C ATOM 292 CG LYS A 21 -17.373 -7.255 9.765 1.00 0.00 C ATOM 293 CD LYS A 21 -18.004 -6.439 10.881 1.00 0.00 C ATOM 294 CE LYS A 21 -19.020 -7.257 11.664 1.00 0.00 C ATOM 295 NZ LYS A 21 -18.366 -8.304 12.496 1.00 0.00 N ATOM 0 H LYS A 21 -15.649 -5.958 6.027 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.051 -7.697 8.306 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.068 -5.635 9.271 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.438 -5.808 8.193 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -18.140 -7.850 9.270 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -16.651 -7.954 10.188 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -17.226 -6.081 11.556 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -18.491 -5.559 10.460 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -19.603 -6.595 12.305 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -19.719 -7.727 10.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -19.092 -8.839 13.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.831 -8.951 11.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.718 -7.854 13.174 1.00 0.00 H new ATOM 309 N ASP A 22 -16.582 -9.395 7.335 1.00 0.00 N ATOM 310 CA ASP A 22 -17.350 -10.436 6.661 1.00 0.00 C ATOM 311 C ASP A 22 -18.835 -10.090 6.645 1.00 0.00 C ATOM 312 O ASP A 22 -19.531 -10.248 7.649 1.00 0.00 O ATOM 313 CB ASP A 22 -17.134 -11.784 7.349 1.00 0.00 C ATOM 314 CG ASP A 22 -15.820 -12.430 6.958 1.00 0.00 C ATOM 315 OD1 ASP A 22 -15.324 -12.143 5.848 1.00 0.00 O ATOM 316 OD2 ASP A 22 -15.286 -13.223 7.762 1.00 0.00 O ATOM 0 H ASP A 22 -15.995 -9.731 8.098 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.000 -10.503 5.631 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.160 -11.645 8.430 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -17.955 -12.454 7.094 1.00 0.00 H new ATOM 321 N HIS A 23 -19.316 -9.618 5.499 1.00 0.00 N ATOM 322 CA HIS A 23 -20.719 -9.249 5.352 1.00 0.00 C ATOM 323 C HIS A 23 -21.248 -9.658 3.980 1.00 0.00 C ATOM 324 O HIS A 23 -20.521 -9.618 2.987 1.00 0.00 O ATOM 325 CB HIS A 23 -20.897 -7.744 5.553 1.00 0.00 C ATOM 326 CG HIS A 23 -22.279 -7.356 5.982 1.00 0.00 C ATOM 327 ND1 HIS A 23 -23.163 -6.691 5.160 1.00 0.00 N ATOM 328 CD2 HIS A 23 -22.927 -7.545 7.155 1.00 0.00 C ATOM 329 CE1 HIS A 23 -24.295 -6.486 5.809 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.178 -6.995 7.022 1.00 0.00 N ATOM 0 H HIS A 23 -18.754 -9.482 4.659 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.290 -9.779 6.114 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.183 -7.399 6.301 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.657 -7.231 4.622 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.533 -8.037 8.032 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -25.168 -5.987 5.415 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -24.900 -6.982 7.743 1.00 0.00 H new ATOM 338 N PHE A 24 -22.516 -10.051 3.933 1.00 0.00 N ATOM 339 CA PHE A 24 -23.141 -10.468 2.684 1.00 0.00 C ATOM 340 C PHE A 24 -23.897 -9.309 2.040 1.00 0.00 C ATOM 341 O PHE A 24 -24.828 -8.758 2.628 1.00 0.00 O ATOM 342 CB PHE A 24 -24.095 -11.639 2.932 1.00 0.00 C ATOM 343 CG PHE A 24 -23.549 -12.666 3.882 1.00 0.00 C ATOM 344 CD1 PHE A 24 -22.602 -13.585 3.460 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.981 -12.711 5.198 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.099 -14.532 4.333 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.481 -13.655 6.075 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.538 -14.566 5.642 1.00 0.00 C ATOM 0 H PHE A 24 -23.131 -10.089 4.746 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.353 -10.788 2.002 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.035 -11.254 3.327 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -24.322 -12.120 1.981 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -22.253 -13.561 2.438 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -24.717 -12.000 5.542 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -21.363 -15.245 3.991 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -23.827 -13.680 7.098 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.144 -15.304 6.326 1.00 0.00 H new ATOM 358 N PHE A 25 -23.490 -8.946 0.828 1.00 0.00 N ATOM 359 CA PHE A 25 -24.127 -7.852 0.104 1.00 0.00 C ATOM 360 C PHE A 25 -25.479 -8.284 -0.454 1.00 0.00 C ATOM 361 O PHE A 25 -25.553 -9.105 -1.369 1.00 0.00 O ATOM 362 CB PHE A 25 -23.223 -7.370 -1.033 1.00 0.00 C ATOM 363 CG PHE A 25 -21.758 -7.453 -0.710 1.00 0.00 C ATOM 364 CD1 PHE A 25 -21.045 -8.614 -0.963 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.095 -6.371 -0.154 1.00 0.00 C ATOM 366 CE1 PHE A 25 -19.697 -8.694 -0.668 1.00 0.00 C ATOM 367 CE2 PHE A 25 -19.747 -6.445 0.142 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.048 -7.608 -0.114 1.00 0.00 C ATOM 0 H PHE A 25 -22.722 -9.393 0.327 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.288 -7.032 0.803 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.425 -7.965 -1.924 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.476 -6.338 -1.275 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -21.548 -9.466 -1.396 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -21.637 -5.460 0.050 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -19.152 -9.604 -0.870 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.241 -5.594 0.573 1.00 0.00 H new ATOM 0 HZ PHE A 25 -17.995 -7.668 0.119 1.00 0.00 H new ATOM 378 N LYS A 26 -26.548 -7.725 0.103 1.00 0.00 N ATOM 379 CA LYS A 26 -27.900 -8.051 -0.338 1.00 0.00 C ATOM 380 C LYS A 26 -28.020 -7.933 -1.854 1.00 0.00 C ATOM 381 O LYS A 26 -28.956 -8.461 -2.456 1.00 0.00 O ATOM 382 CB LYS A 26 -28.915 -7.127 0.338 1.00 0.00 C ATOM 383 CG LYS A 26 -28.842 -7.149 1.855 1.00 0.00 C ATOM 384 CD LYS A 26 -29.569 -5.963 2.466 1.00 0.00 C ATOM 385 CE LYS A 26 -31.056 -6.242 2.625 1.00 0.00 C ATOM 386 NZ LYS A 26 -31.827 -4.997 2.897 1.00 0.00 N ATOM 0 H LYS A 26 -26.505 -7.044 0.861 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.110 -9.082 -0.053 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -28.753 -6.107 -0.010 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.919 -7.415 0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -29.278 -8.076 2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -27.799 -7.139 2.170 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -29.135 -5.731 3.439 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -29.428 -5.085 1.836 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -31.436 -6.714 1.719 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -31.208 -6.949 3.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -32.836 -5.229 2.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -31.482 -4.560 3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -31.703 -4.332 2.107 1.00 0.00 H new ATOM 400 N LYS A 27 -27.067 -7.239 -2.467 1.00 0.00 N ATOM 401 CA LYS A 27 -27.064 -7.054 -3.913 1.00 0.00 C ATOM 402 C LYS A 27 -25.670 -7.280 -4.488 1.00 0.00 C ATOM 403 O LYS A 27 -24.657 -7.123 -3.805 1.00 0.00 O ATOM 404 CB LYS A 27 -27.552 -5.648 -4.269 1.00 0.00 C ATOM 405 CG LYS A 27 -26.681 -4.540 -3.702 1.00 0.00 C ATOM 406 CD LYS A 27 -27.131 -4.135 -2.308 1.00 0.00 C ATOM 407 CE LYS A 27 -28.115 -2.977 -2.355 1.00 0.00 C ATOM 408 NZ LYS A 27 -29.527 -3.449 -2.360 1.00 0.00 N ATOM 0 H LYS A 27 -26.286 -6.795 -1.984 1.00 0.00 H new ATOM 0 HA LYS A 27 -27.741 -7.789 -4.349 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.590 -5.550 -5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -28.570 -5.522 -3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -25.644 -4.873 -3.668 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -26.716 -3.674 -4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -27.594 -4.988 -1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -26.263 -3.853 -1.712 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -27.952 -2.327 -1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -27.929 -2.378 -3.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -30.158 -2.658 -2.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -29.768 -3.812 -3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -29.642 -4.208 -1.658 1.00 0.00 H new ATOM 422 N PRO A 28 -25.613 -7.657 -5.774 1.00 0.00 N ATOM 423 CA PRO A 28 -24.347 -7.911 -6.469 1.00 0.00 C ATOM 424 C PRO A 28 -23.549 -6.633 -6.706 1.00 0.00 C ATOM 425 O PRO A 28 -23.815 -5.889 -7.650 1.00 0.00 O ATOM 426 CB PRO A 28 -24.790 -8.520 -7.802 1.00 0.00 C ATOM 427 CG PRO A 28 -26.169 -7.998 -8.017 1.00 0.00 C ATOM 428 CD PRO A 28 -26.779 -7.864 -6.649 1.00 0.00 C ATOM 0 HA PRO A 28 -23.686 -8.555 -5.889 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.124 -8.225 -8.613 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -24.781 -9.609 -7.762 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.147 -7.037 -8.530 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.751 -8.678 -8.639 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.473 -7.025 -6.599 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.338 -8.757 -6.369 1.00 0.00 H new ATOM 436 N LYS A 29 -22.570 -6.384 -5.844 1.00 0.00 N ATOM 437 CA LYS A 29 -21.731 -5.197 -5.959 1.00 0.00 C ATOM 438 C LYS A 29 -20.522 -5.470 -6.848 1.00 0.00 C ATOM 439 O LYS A 29 -20.208 -6.621 -7.150 1.00 0.00 O ATOM 440 CB LYS A 29 -21.267 -4.739 -4.575 1.00 0.00 C ATOM 441 CG LYS A 29 -21.118 -3.232 -4.451 1.00 0.00 C ATOM 442 CD LYS A 29 -22.369 -2.595 -3.869 1.00 0.00 C ATOM 443 CE LYS A 29 -22.615 -3.054 -2.440 1.00 0.00 C ATOM 444 NZ LYS A 29 -23.498 -2.111 -1.699 1.00 0.00 N ATOM 0 H LYS A 29 -22.337 -6.989 -5.057 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.325 -4.406 -6.416 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -21.980 -5.088 -3.828 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.311 -5.210 -4.347 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.262 -3.001 -3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.913 -2.804 -5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -22.270 -1.510 -3.892 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -23.230 -2.850 -4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -23.069 -4.045 -2.450 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -21.662 -3.145 -1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -23.642 -2.459 -0.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -23.053 -1.171 -1.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -24.417 -2.043 -2.182 1.00 0.00 H new ATOM 458 N PHE A 30 -19.846 -4.404 -7.263 1.00 0.00 N ATOM 459 CA PHE A 30 -18.670 -4.529 -8.117 1.00 0.00 C ATOM 460 C PHE A 30 -17.399 -4.183 -7.347 1.00 0.00 C ATOM 461 O PHE A 30 -17.349 -3.187 -6.624 1.00 0.00 O ATOM 462 CB PHE A 30 -18.803 -3.618 -9.340 1.00 0.00 C ATOM 463 CG PHE A 30 -19.664 -4.195 -10.426 1.00 0.00 C ATOM 464 CD1 PHE A 30 -21.041 -4.043 -10.391 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.097 -4.888 -11.483 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.836 -4.573 -11.390 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.887 -5.421 -12.485 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.258 -5.262 -12.438 1.00 0.00 C ATOM 0 H PHE A 30 -20.092 -3.444 -7.022 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.601 -5.565 -8.449 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.220 -2.661 -9.027 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.810 -3.417 -9.743 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.498 -3.504 -9.574 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -18.025 -5.014 -11.525 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.908 -4.448 -11.351 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.433 -5.961 -13.303 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.877 -5.676 -13.220 1.00 0.00 H new ATOM 478 N CYS A 31 -16.374 -5.013 -7.506 1.00 0.00 N ATOM 479 CA CYS A 31 -15.103 -4.798 -6.826 1.00 0.00 C ATOM 480 C CYS A 31 -14.421 -3.531 -7.335 1.00 0.00 C ATOM 481 O CYS A 31 -14.726 -3.045 -8.424 1.00 0.00 O ATOM 482 CB CYS A 31 -14.181 -6.003 -7.030 1.00 0.00 C ATOM 483 SG CYS A 31 -14.501 -7.385 -5.887 1.00 0.00 S ATOM 0 H CYS A 31 -16.399 -5.841 -8.100 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.305 -4.679 -5.762 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.289 -6.360 -8.054 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.147 -5.680 -6.912 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.188 -8.507 -6.464 1.00 0.00 H new ATOM 488 N ASP A 32 -13.498 -3.003 -6.539 1.00 0.00 N ATOM 489 CA ASP A 32 -12.772 -1.793 -6.909 1.00 0.00 C ATOM 490 C ASP A 32 -11.373 -2.132 -7.413 1.00 0.00 C ATOM 491 O ASP A 32 -10.697 -1.294 -8.011 1.00 0.00 O ATOM 492 CB ASP A 32 -12.680 -0.843 -5.714 1.00 0.00 C ATOM 493 CG ASP A 32 -12.465 0.597 -6.135 1.00 0.00 C ATOM 494 OD1 ASP A 32 -11.854 0.819 -7.202 1.00 0.00 O ATOM 495 OD2 ASP A 32 -12.907 1.503 -5.398 1.00 0.00 O ATOM 0 H ASP A 32 -13.235 -3.393 -5.634 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.320 -1.302 -7.713 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.595 -0.914 -5.126 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.860 -1.156 -5.067 1.00 0.00 H new ATOM 500 N VAL A 33 -10.943 -3.366 -7.168 1.00 0.00 N ATOM 501 CA VAL A 33 -9.625 -3.816 -7.598 1.00 0.00 C ATOM 502 C VAL A 33 -9.721 -4.690 -8.843 1.00 0.00 C ATOM 503 O VAL A 33 -9.147 -4.372 -9.885 1.00 0.00 O ATOM 504 CB VAL A 33 -8.911 -4.605 -6.484 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.491 -4.954 -6.903 1.00 0.00 C ATOM 506 CG2 VAL A 33 -8.913 -3.813 -5.185 1.00 0.00 C ATOM 0 H VAL A 33 -11.489 -4.072 -6.674 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.045 -2.922 -7.830 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.454 -5.535 -6.316 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.002 -5.511 -6.104 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.518 -5.563 -7.806 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.934 -4.038 -7.100 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.405 -4.385 -4.409 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.395 -2.866 -5.336 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.941 -3.620 -4.878 1.00 0.00 H new ATOM 516 N CYS A 34 -10.452 -5.794 -8.729 1.00 0.00 N ATOM 517 CA CYS A 34 -10.625 -6.716 -9.845 1.00 0.00 C ATOM 518 C CYS A 34 -11.713 -6.222 -10.795 1.00 0.00 C ATOM 519 O CYS A 34 -11.644 -6.445 -12.003 1.00 0.00 O ATOM 520 CB CYS A 34 -10.978 -8.113 -9.330 1.00 0.00 C ATOM 521 SG CYS A 34 -12.717 -8.299 -8.818 1.00 0.00 S ATOM 0 H CYS A 34 -10.934 -6.072 -7.874 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.684 -6.765 -10.392 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.760 -8.842 -10.110 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.334 -8.350 -8.483 1.00 0.00 H new ATOM 0 HG CYS A 34 -13.003 -9.562 -8.704 1.00 0.00 H new ATOM 526 N ALA A 35 -12.715 -5.550 -10.239 1.00 0.00 N ATOM 527 CA ALA A 35 -13.816 -5.022 -11.036 1.00 0.00 C ATOM 528 C ALA A 35 -14.692 -6.148 -11.576 1.00 0.00 C ATOM 529 O ALA A 35 -15.080 -6.139 -12.745 1.00 0.00 O ATOM 530 CB ALA A 35 -13.280 -4.173 -12.179 1.00 0.00 C ATOM 0 H ALA A 35 -12.788 -5.358 -9.240 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.432 -4.396 -10.391 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.113 -3.785 -12.766 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.703 -3.341 -11.775 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.640 -4.783 -12.816 1.00 0.00 H new ATOM 536 N ARG A 36 -14.998 -7.116 -10.719 1.00 0.00 N ATOM 537 CA ARG A 36 -15.827 -8.250 -11.111 1.00 0.00 C ATOM 538 C ARG A 36 -17.034 -8.386 -10.188 1.00 0.00 C ATOM 539 O ARG A 36 -16.889 -8.490 -8.971 1.00 0.00 O ATOM 540 CB ARG A 36 -15.006 -9.541 -11.088 1.00 0.00 C ATOM 541 CG ARG A 36 -13.942 -9.606 -12.172 1.00 0.00 C ATOM 542 CD ARG A 36 -14.479 -10.248 -13.441 1.00 0.00 C ATOM 543 NE ARG A 36 -13.670 -9.911 -14.610 1.00 0.00 N ATOM 544 CZ ARG A 36 -13.999 -10.246 -15.853 1.00 0.00 C ATOM 545 NH1 ARG A 36 -15.114 -10.924 -16.087 1.00 0.00 N ATOM 546 NH2 ARG A 36 -13.211 -9.903 -16.864 1.00 0.00 N ATOM 0 H ARG A 36 -14.685 -7.138 -9.749 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.185 -8.073 -12.125 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.527 -9.639 -10.114 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.679 -10.391 -11.200 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.586 -8.600 -12.394 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.086 -10.175 -11.809 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -14.503 -11.331 -13.317 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -15.506 -9.923 -13.605 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.805 -9.390 -14.464 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.722 -11.190 -15.312 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -15.364 -11.180 -17.042 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.352 -9.382 -16.687 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.464 -10.160 -17.818 1.00 0.00 H new ATOM 560 N MET A 37 -18.226 -8.384 -10.777 1.00 0.00 N ATOM 561 CA MET A 37 -19.458 -8.508 -10.008 1.00 0.00 C ATOM 562 C MET A 37 -19.334 -9.605 -8.955 1.00 0.00 C ATOM 563 O MET A 37 -19.159 -10.778 -9.285 1.00 0.00 O ATOM 564 CB MET A 37 -20.636 -8.809 -10.937 1.00 0.00 C ATOM 565 CG MET A 37 -21.938 -9.076 -10.199 1.00 0.00 C ATOM 566 SD MET A 37 -23.389 -8.582 -11.149 1.00 0.00 S ATOM 567 CE MET A 37 -22.978 -9.242 -12.763 1.00 0.00 C ATOM 0 H MET A 37 -18.364 -8.298 -11.784 1.00 0.00 H new ATOM 0 HA MET A 37 -19.637 -7.560 -9.501 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.778 -7.967 -11.615 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.392 -9.676 -11.551 1.00 0.00 H new ATOM 0 HG2 MET A 37 -22.007 -10.138 -9.964 1.00 0.00 H new ATOM 0 HG3 MET A 37 -21.930 -8.540 -9.250 1.00 0.00 H new ATOM 0 HE1 MET A 37 -23.888 -9.358 -13.351 1.00 0.00 H new ATOM 0 HE2 MET A 37 -22.300 -8.558 -13.274 1.00 0.00 H new ATOM 0 HE3 MET A 37 -22.495 -10.212 -12.647 1.00 0.00 H new ATOM 577 N ILE A 38 -19.424 -9.214 -7.688 1.00 0.00 N ATOM 578 CA ILE A 38 -19.322 -10.165 -6.587 1.00 0.00 C ATOM 579 C ILE A 38 -20.605 -10.976 -6.441 1.00 0.00 C ATOM 580 O ILE A 38 -21.579 -10.515 -5.846 1.00 0.00 O ATOM 581 CB ILE A 38 -19.023 -9.453 -5.255 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.740 -8.628 -5.369 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.908 -10.467 -4.127 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.680 -7.466 -4.402 1.00 0.00 C ATOM 0 H ILE A 38 -19.567 -8.246 -7.398 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.496 -10.836 -6.824 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.848 -8.778 -5.028 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.883 -9.279 -5.196 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.651 -8.248 -6.387 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.696 -9.949 -3.192 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.845 -11.015 -4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -18.100 -11.165 -4.346 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.743 -6.926 -4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.517 -6.793 -4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.737 -7.840 -3.380 1.00 0.00 H new ATOM 596 N VAL A 39 -20.597 -12.188 -6.986 1.00 0.00 N ATOM 597 CA VAL A 39 -21.759 -13.066 -6.914 1.00 0.00 C ATOM 598 C VAL A 39 -21.358 -14.475 -6.493 1.00 0.00 C ATOM 599 O VAL A 39 -21.637 -15.448 -7.195 1.00 0.00 O ATOM 600 CB VAL A 39 -22.495 -13.136 -8.265 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.616 -13.794 -9.318 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.813 -13.881 -8.117 1.00 0.00 C ATOM 0 H VAL A 39 -19.799 -12.584 -7.482 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.429 -12.643 -6.165 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.714 -12.120 -8.592 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.152 -13.835 -10.266 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.702 -13.214 -9.443 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.363 -14.806 -9.000 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.319 -13.920 -9.082 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.620 -14.895 -7.767 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.445 -13.362 -7.397 1.00 0.00 H new ATOM 612 N LEU A 40 -20.703 -14.579 -5.342 1.00 0.00 N ATOM 613 CA LEU A 40 -20.263 -15.870 -4.825 1.00 0.00 C ATOM 614 C LEU A 40 -21.221 -16.383 -3.755 1.00 0.00 C ATOM 615 O LEU A 40 -22.221 -15.738 -3.442 1.00 0.00 O ATOM 616 CB LEU A 40 -18.851 -15.757 -4.250 1.00 0.00 C ATOM 617 CG LEU A 40 -17.705 -16.027 -5.226 1.00 0.00 C ATOM 618 CD1 LEU A 40 -16.424 -15.365 -4.742 1.00 0.00 C ATOM 619 CD2 LEU A 40 -17.498 -17.524 -5.404 1.00 0.00 C ATOM 0 H LEU A 40 -20.465 -13.784 -4.749 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.256 -16.581 -5.651 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -18.726 -14.754 -3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.763 -16.453 -3.416 1.00 0.00 H new ATOM 0 HG LEU A 40 -17.969 -15.599 -6.193 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -15.620 -15.568 -5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -16.577 -14.288 -4.666 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.156 -15.763 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -16.679 -17.698 -6.102 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -17.257 -17.975 -4.441 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -18.410 -17.973 -5.797 1.00 0.00 H new ATOM 631 N ASN A 41 -20.907 -17.547 -3.196 1.00 0.00 N ATOM 632 CA ASN A 41 -21.739 -18.147 -2.159 1.00 0.00 C ATOM 633 C ASN A 41 -22.317 -17.076 -1.239 1.00 0.00 C ATOM 634 O ASN A 41 -21.601 -16.485 -0.431 1.00 0.00 O ATOM 635 CB ASN A 41 -20.926 -19.153 -1.341 1.00 0.00 C ATOM 636 CG ASN A 41 -19.949 -19.936 -2.196 1.00 0.00 C ATOM 637 OD1 ASN A 41 -20.171 -20.133 -3.391 1.00 0.00 O ATOM 638 ND2 ASN A 41 -18.860 -20.389 -1.585 1.00 0.00 N ATOM 0 H ASN A 41 -20.082 -18.094 -3.444 1.00 0.00 H new ATOM 0 HA ASN A 41 -22.564 -18.667 -2.646 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -20.379 -18.625 -0.560 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -21.605 -19.845 -0.843 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -18.167 -20.924 -2.108 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -18.717 -20.202 -0.593 1.00 0.00 H new ATOM 645 N ASN A 42 -23.617 -16.832 -1.367 1.00 0.00 N ATOM 646 CA ASN A 42 -24.292 -15.832 -0.547 1.00 0.00 C ATOM 647 C ASN A 42 -23.589 -14.481 -0.648 1.00 0.00 C ATOM 648 O ASN A 42 -23.378 -13.802 0.357 1.00 0.00 O ATOM 649 CB ASN A 42 -24.339 -16.287 0.913 1.00 0.00 C ATOM 650 CG ASN A 42 -25.459 -17.275 1.175 1.00 0.00 C ATOM 651 OD1 ASN A 42 -26.449 -17.317 0.444 1.00 0.00 O ATOM 652 ND2 ASN A 42 -25.306 -18.078 2.222 1.00 0.00 N ATOM 0 H ASN A 42 -24.224 -17.313 -2.031 1.00 0.00 H new ATOM 0 HA ASN A 42 -25.310 -15.720 -0.919 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.386 -16.744 1.179 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -24.467 -15.417 1.558 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -26.026 -18.765 2.448 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -24.469 -18.008 2.800 1.00 0.00 H new ATOM 659 N LYS A 43 -23.229 -14.098 -1.868 1.00 0.00 N ATOM 660 CA LYS A 43 -22.552 -12.828 -2.103 1.00 0.00 C ATOM 661 C LYS A 43 -21.640 -12.473 -0.933 1.00 0.00 C ATOM 662 O LYS A 43 -21.745 -11.390 -0.358 1.00 0.00 O ATOM 663 CB LYS A 43 -23.577 -11.713 -2.321 1.00 0.00 C ATOM 664 CG LYS A 43 -24.363 -11.852 -3.613 1.00 0.00 C ATOM 665 CD LYS A 43 -25.760 -11.270 -3.482 1.00 0.00 C ATOM 666 CE LYS A 43 -26.732 -11.931 -4.447 1.00 0.00 C ATOM 667 NZ LYS A 43 -28.146 -11.583 -4.135 1.00 0.00 N ATOM 0 H LYS A 43 -23.395 -14.649 -2.710 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.940 -12.931 -2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.273 -11.702 -1.482 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.062 -10.752 -2.321 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -23.832 -11.346 -4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.431 -12.905 -3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -26.115 -11.400 -2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.728 -10.197 -3.674 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.498 -11.622 -5.466 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.606 -13.013 -4.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -28.777 -12.053 -4.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -28.377 -11.900 -3.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -28.272 -10.553 -4.200 1.00 0.00 H new ATOM 681 N PHE A 44 -20.745 -13.392 -0.587 1.00 0.00 N ATOM 682 CA PHE A 44 -19.813 -13.176 0.514 1.00 0.00 C ATOM 683 C PHE A 44 -18.552 -12.469 0.028 1.00 0.00 C ATOM 684 O PHE A 44 -17.975 -12.836 -0.995 1.00 0.00 O ATOM 685 CB PHE A 44 -19.445 -14.509 1.168 1.00 0.00 C ATOM 686 CG PHE A 44 -18.211 -14.437 2.022 1.00 0.00 C ATOM 687 CD1 PHE A 44 -18.255 -13.857 3.279 1.00 0.00 C ATOM 688 CD2 PHE A 44 -17.007 -14.949 1.566 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.122 -13.790 4.067 1.00 0.00 C ATOM 690 CE2 PHE A 44 -15.870 -14.886 2.350 1.00 0.00 C ATOM 691 CZ PHE A 44 -15.928 -14.304 3.602 1.00 0.00 C ATOM 0 H PHE A 44 -20.645 -14.294 -1.053 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.303 -12.541 1.252 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -20.281 -14.848 1.780 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.296 -15.257 0.390 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.186 -13.452 3.648 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -16.956 -15.402 0.587 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -17.170 -13.336 5.046 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -14.938 -15.291 1.985 1.00 0.00 H new ATOM 0 HZ PHE A 44 -15.041 -14.251 4.216 1.00 0.00 H new ATOM 701 N GLY A 45 -18.128 -11.450 0.771 1.00 0.00 N ATOM 702 CA GLY A 45 -16.938 -10.707 0.400 1.00 0.00 C ATOM 703 C GLY A 45 -16.349 -9.937 1.566 1.00 0.00 C ATOM 704 O GLY A 45 -16.247 -10.459 2.677 1.00 0.00 O ATOM 0 H GLY A 45 -18.587 -11.127 1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.190 -11.397 0.009 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -17.183 -10.013 -0.404 1.00 0.00 H new ATOM 708 N LEU A 46 -15.958 -8.693 1.314 1.00 0.00 N ATOM 709 CA LEU A 46 -15.374 -7.849 2.351 1.00 0.00 C ATOM 710 C LEU A 46 -15.760 -6.388 2.146 1.00 0.00 C ATOM 711 O LEU A 46 -15.442 -5.790 1.118 1.00 0.00 O ATOM 712 CB LEU A 46 -13.851 -7.991 2.353 1.00 0.00 C ATOM 713 CG LEU A 46 -13.305 -9.365 2.740 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.799 -9.419 2.534 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.659 -9.692 4.184 1.00 0.00 C ATOM 0 H LEU A 46 -16.035 -8.246 0.400 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.765 -8.176 3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.482 -7.743 1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.438 -7.252 3.040 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.766 -10.113 2.095 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.428 -10.405 2.815 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.568 -9.230 1.486 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.320 -8.661 3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.262 -10.674 4.442 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.226 -8.940 4.844 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.743 -9.696 4.301 1.00 0.00 H new ATOM 727 N ARG A 47 -16.445 -5.819 3.132 1.00 0.00 N ATOM 728 CA ARG A 47 -16.874 -4.427 3.060 1.00 0.00 C ATOM 729 C ARG A 47 -16.153 -3.582 4.107 1.00 0.00 C ATOM 730 O ARG A 47 -16.173 -3.898 5.297 1.00 0.00 O ATOM 731 CB ARG A 47 -18.387 -4.326 3.262 1.00 0.00 C ATOM 732 CG ARG A 47 -18.904 -2.897 3.291 1.00 0.00 C ATOM 733 CD ARG A 47 -20.362 -2.823 2.867 1.00 0.00 C ATOM 734 NE ARG A 47 -21.246 -3.471 3.832 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.412 -2.965 4.216 1.00 0.00 C ATOM 736 NH1 ARG A 47 -22.833 -1.810 3.720 1.00 0.00 N ATOM 737 NH2 ARG A 47 -23.161 -3.615 5.099 1.00 0.00 N ATOM 0 H ARG A 47 -16.715 -6.300 3.990 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.620 -4.045 2.071 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -18.889 -4.869 2.461 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.654 -4.819 4.197 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.795 -2.490 4.296 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -18.300 -2.277 2.629 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -20.654 -1.779 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -20.481 -3.296 1.892 1.00 0.00 H new ATOM 0 HE ARG A 47 -20.952 -4.361 4.233 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -22.261 -1.307 3.041 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -23.729 -1.424 4.017 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.841 -4.504 5.483 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -24.057 -3.225 5.393 1.00 0.00 H new ATOM 751 N CYS A 48 -15.517 -2.506 3.655 1.00 0.00 N ATOM 752 CA CYS A 48 -14.789 -1.615 4.550 1.00 0.00 C ATOM 753 C CYS A 48 -15.726 -1.002 5.587 1.00 0.00 C ATOM 754 O CYS A 48 -16.936 -1.228 5.559 1.00 0.00 O ATOM 755 CB CYS A 48 -14.099 -0.508 3.752 1.00 0.00 C ATOM 756 SG CYS A 48 -12.595 0.152 4.541 1.00 0.00 S ATOM 0 H CYS A 48 -15.491 -2.230 2.673 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.033 -2.202 5.071 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.840 -0.894 2.766 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.805 0.309 3.599 1.00 0.00 H new ATOM 0 HG CYS A 48 -12.710 1.439 4.686 1.00 0.00 H new ATOM 761 N LYS A 49 -15.158 -0.224 6.503 1.00 0.00 N ATOM 762 CA LYS A 49 -15.940 0.424 7.548 1.00 0.00 C ATOM 763 C LYS A 49 -16.086 1.917 7.273 1.00 0.00 C ATOM 764 O LYS A 49 -17.062 2.542 7.685 1.00 0.00 O ATOM 765 CB LYS A 49 -15.283 0.209 8.913 1.00 0.00 C ATOM 766 CG LYS A 49 -15.556 -1.161 9.511 1.00 0.00 C ATOM 767 CD LYS A 49 -15.565 -1.115 11.030 1.00 0.00 C ATOM 768 CE LYS A 49 -16.186 -2.370 11.622 1.00 0.00 C ATOM 769 NZ LYS A 49 -17.665 -2.390 11.453 1.00 0.00 N ATOM 0 H LYS A 49 -14.158 -0.027 6.542 1.00 0.00 H new ATOM 0 HA LYS A 49 -16.933 -0.025 7.554 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -14.206 0.345 8.814 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -15.639 0.975 9.603 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -16.516 -1.531 9.152 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.796 -1.865 9.172 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -14.545 -1.004 11.398 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.121 -0.240 11.365 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -15.754 -3.249 11.144 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -15.941 -2.431 12.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -18.069 -3.158 12.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -18.062 -1.480 11.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.898 -2.545 10.451 1.00 0.00 H new ATOM 783 N ASN A 50 -15.109 2.483 6.571 1.00 0.00 N ATOM 784 CA ASN A 50 -15.130 3.903 6.239 1.00 0.00 C ATOM 785 C ASN A 50 -15.616 4.121 4.810 1.00 0.00 C ATOM 786 O ASN A 50 -16.676 4.704 4.585 1.00 0.00 O ATOM 787 CB ASN A 50 -13.736 4.509 6.414 1.00 0.00 C ATOM 788 CG ASN A 50 -13.325 4.605 7.871 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.811 5.462 8.609 1.00 0.00 O ATOM 790 ND2 ASN A 50 -12.426 3.723 8.291 1.00 0.00 N ATOM 0 H ASN A 50 -14.293 1.980 6.221 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.823 4.399 6.918 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -13.009 3.903 5.874 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.717 5.503 5.968 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -12.111 3.738 9.261 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.050 3.030 7.644 1.00 0.00 H new ATOM 797 N CYS A 51 -14.833 3.647 3.846 1.00 0.00 N ATOM 798 CA CYS A 51 -15.182 3.788 2.438 1.00 0.00 C ATOM 799 C CYS A 51 -16.189 2.722 2.017 1.00 0.00 C ATOM 800 O CYS A 51 -16.675 2.722 0.886 1.00 0.00 O ATOM 801 CB CYS A 51 -13.928 3.692 1.567 1.00 0.00 C ATOM 802 SG CYS A 51 -13.139 2.051 1.579 1.00 0.00 S ATOM 0 H CYS A 51 -13.952 3.162 4.015 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.638 4.768 2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.191 3.950 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.205 4.434 1.907 1.00 0.00 H new ATOM 0 HG CYS A 51 -12.981 1.654 2.807 1.00 0.00 H new ATOM 807 N LYS A 52 -16.499 1.813 2.936 1.00 0.00 N ATOM 808 CA LYS A 52 -17.449 0.741 2.663 1.00 0.00 C ATOM 809 C LYS A 52 -17.247 0.180 1.258 1.00 0.00 C ATOM 810 O LYS A 52 -18.204 0.015 0.501 1.00 0.00 O ATOM 811 CB LYS A 52 -18.883 1.251 2.819 1.00 0.00 C ATOM 812 CG LYS A 52 -19.359 1.295 4.260 1.00 0.00 C ATOM 813 CD LYS A 52 -18.978 2.602 4.934 1.00 0.00 C ATOM 814 CE LYS A 52 -19.908 3.733 4.523 1.00 0.00 C ATOM 815 NZ LYS A 52 -21.294 3.522 5.027 1.00 0.00 N ATOM 0 H LYS A 52 -16.106 1.798 3.877 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.274 -0.058 3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -18.953 2.251 2.391 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.552 0.611 2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -20.442 1.171 4.290 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -18.927 0.460 4.812 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -19.011 2.478 6.016 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -17.952 2.861 4.674 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -19.522 4.678 4.906 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -19.925 3.813 3.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -21.798 4.432 5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -21.796 2.863 4.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -21.257 3.124 5.987 1.00 0.00 H new ATOM 829 N THR A 53 -15.996 -0.112 0.917 1.00 0.00 N ATOM 830 CA THR A 53 -15.670 -0.655 -0.396 1.00 0.00 C ATOM 831 C THR A 53 -15.879 -2.164 -0.435 1.00 0.00 C ATOM 832 O THR A 53 -15.601 -2.864 0.538 1.00 0.00 O ATOM 833 CB THR A 53 -14.214 -0.340 -0.788 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.068 -0.388 -2.211 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.254 -1.328 -0.141 1.00 0.00 C ATOM 0 H THR A 53 -15.192 0.018 1.531 1.00 0.00 H new ATOM 0 HA THR A 53 -16.342 -0.180 -1.110 1.00 0.00 H new ATOM 0 HB THR A 53 -13.974 0.662 -0.433 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.140 -0.185 -2.452 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.232 -1.086 -0.432 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.346 -1.268 0.943 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.495 -2.339 -0.470 1.00 0.00 H new ATOM 843 N ASN A 54 -16.371 -2.660 -1.566 1.00 0.00 N ATOM 844 CA ASN A 54 -16.618 -4.088 -1.731 1.00 0.00 C ATOM 845 C ASN A 54 -15.471 -4.754 -2.485 1.00 0.00 C ATOM 846 O ASN A 54 -15.118 -4.340 -3.590 1.00 0.00 O ATOM 847 CB ASN A 54 -17.934 -4.316 -2.475 1.00 0.00 C ATOM 848 CG ASN A 54 -19.104 -3.620 -1.808 1.00 0.00 C ATOM 849 OD1 ASN A 54 -19.195 -2.308 -1.992 1.00 0.00 O flip ATOM 850 ND2 ASN A 54 -19.918 -4.254 -1.136 1.00 0.00 N flip ATOM 0 H ASN A 54 -16.606 -2.094 -2.381 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.687 -4.537 -0.740 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.836 -3.956 -3.499 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.135 -5.386 -2.532 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -19.810 -5.262 -1.021 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.701 -3.772 -0.694 1.00 0.00 H new ATOM 857 N ILE A 55 -14.895 -5.788 -1.882 1.00 0.00 N ATOM 858 CA ILE A 55 -13.790 -6.513 -2.498 1.00 0.00 C ATOM 859 C ILE A 55 -13.792 -7.979 -2.077 1.00 0.00 C ATOM 860 O ILE A 55 -14.182 -8.315 -0.958 1.00 0.00 O ATOM 861 CB ILE A 55 -12.432 -5.887 -2.130 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.228 -5.913 -0.614 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.345 -4.463 -2.658 1.00 0.00 C ATOM 864 CD1 ILE A 55 -10.850 -5.461 -0.182 1.00 0.00 C ATOM 0 H ILE A 55 -15.175 -6.143 -0.968 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.931 -6.447 -3.577 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.640 -6.474 -2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -12.975 -5.274 -0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.400 -6.926 -0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.380 -4.034 -2.390 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.450 -4.470 -3.743 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.143 -3.863 -2.220 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -10.777 -5.505 0.905 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.098 -6.115 -0.623 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.682 -4.437 -0.516 1.00 0.00 H new ATOM 876 N HIS A 56 -13.352 -8.849 -2.981 1.00 0.00 N ATOM 877 CA HIS A 56 -13.301 -10.280 -2.704 1.00 0.00 C ATOM 878 C HIS A 56 -12.291 -10.583 -1.601 1.00 0.00 C ATOM 879 O HIS A 56 -11.479 -9.732 -1.240 1.00 0.00 O ATOM 880 CB HIS A 56 -12.938 -11.054 -3.971 1.00 0.00 C ATOM 881 CG HIS A 56 -14.078 -11.196 -4.933 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.051 -10.685 -6.213 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.282 -11.799 -4.795 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.190 -10.966 -6.821 1.00 0.00 C ATOM 885 NE2 HIS A 56 -15.954 -11.641 -5.982 1.00 0.00 N ATOM 0 H HIS A 56 -13.026 -8.588 -3.911 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.288 -10.595 -2.366 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.112 -10.549 -4.471 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.583 -12.046 -3.692 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.273 -10.170 -6.626 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.646 -12.309 -3.915 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.451 -10.690 -7.832 1.00 0.00 H new ATOM 893 N GLU A 57 -12.348 -11.801 -1.072 1.00 0.00 N ATOM 894 CA GLU A 57 -11.438 -12.215 -0.010 1.00 0.00 C ATOM 895 C GLU A 57 -9.990 -12.176 -0.488 1.00 0.00 C ATOM 896 O GLU A 57 -9.058 -12.295 0.308 1.00 0.00 O ATOM 897 CB GLU A 57 -11.790 -13.624 0.473 1.00 0.00 C ATOM 898 CG GLU A 57 -11.260 -13.942 1.861 1.00 0.00 C ATOM 899 CD GLU A 57 -9.822 -14.424 1.841 1.00 0.00 C ATOM 900 OE1 GLU A 57 -9.552 -15.452 1.186 1.00 0.00 O ATOM 901 OE2 GLU A 57 -8.969 -13.774 2.479 1.00 0.00 O ATOM 0 H GLU A 57 -13.014 -12.518 -1.361 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.547 -11.516 0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.874 -13.739 0.472 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.392 -14.351 -0.234 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -11.332 -13.052 2.486 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.889 -14.705 2.320 1.00 0.00 H new ATOM 908 N HIS A 58 -9.808 -12.008 -1.794 1.00 0.00 N ATOM 909 CA HIS A 58 -8.473 -11.953 -2.379 1.00 0.00 C ATOM 910 C HIS A 58 -8.167 -10.553 -2.904 1.00 0.00 C ATOM 911 O HIS A 58 -7.005 -10.174 -3.049 1.00 0.00 O ATOM 912 CB HIS A 58 -8.347 -12.973 -3.511 1.00 0.00 C ATOM 913 CG HIS A 58 -9.552 -13.036 -4.398 1.00 0.00 C ATOM 914 ND1 HIS A 58 -10.530 -14.000 -4.273 1.00 0.00 N ATOM 915 CD2 HIS A 58 -9.936 -12.244 -5.428 1.00 0.00 C ATOM 916 CE1 HIS A 58 -11.462 -13.800 -5.188 1.00 0.00 C ATOM 917 NE2 HIS A 58 -11.125 -12.741 -5.901 1.00 0.00 N ATOM 0 H HIS A 58 -10.568 -11.908 -2.467 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.751 -12.196 -1.599 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.474 -12.727 -4.115 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -8.170 -13.959 -3.082 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -9.406 -11.383 -5.806 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -12.349 -14.401 -5.329 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -11.661 -12.355 -6.678 1.00 0.00 H new ATOM 925 N CYS A 59 -9.218 -9.791 -3.188 1.00 0.00 N ATOM 926 CA CYS A 59 -9.062 -8.434 -3.697 1.00 0.00 C ATOM 927 C CYS A 59 -8.666 -7.474 -2.579 1.00 0.00 C ATOM 928 O CYS A 59 -8.564 -6.267 -2.791 1.00 0.00 O ATOM 929 CB CYS A 59 -10.362 -7.961 -4.353 1.00 0.00 C ATOM 930 SG CYS A 59 -10.776 -8.834 -5.897 1.00 0.00 S ATOM 0 H CYS A 59 -10.186 -10.090 -3.074 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.267 -8.442 -4.443 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.181 -8.089 -3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.284 -6.894 -4.561 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.557 -8.089 -6.621 1.00 0.00 H new ATOM 935 N GLN A 60 -8.443 -8.022 -1.388 1.00 0.00 N ATOM 936 CA GLN A 60 -8.058 -7.215 -0.237 1.00 0.00 C ATOM 937 C GLN A 60 -6.542 -7.190 -0.072 1.00 0.00 C ATOM 938 O GLN A 60 -5.974 -6.198 0.384 1.00 0.00 O ATOM 939 CB GLN A 60 -8.713 -7.758 1.035 1.00 0.00 C ATOM 940 CG GLN A 60 -7.970 -8.935 1.646 1.00 0.00 C ATOM 941 CD GLN A 60 -8.637 -9.456 2.904 1.00 0.00 C ATOM 942 OE1 GLN A 60 -9.255 -10.627 2.805 1.00 0.00 O flip ATOM 943 NE2 GLN A 60 -8.597 -8.813 3.954 1.00 0.00 N flip ATOM 0 H GLN A 60 -8.522 -9.021 -1.196 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.403 -6.195 -0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.777 -6.957 1.772 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.734 -8.063 0.806 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -7.906 -9.739 0.913 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.949 -8.634 1.879 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.111 -7.917 3.985 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.050 -9.177 4.792 1.00 0.00 H new ATOM 952 N SER A 61 -5.893 -8.288 -0.445 1.00 0.00 N ATOM 953 CA SER A 61 -4.443 -8.394 -0.334 1.00 0.00 C ATOM 954 C SER A 61 -3.760 -7.201 -0.995 1.00 0.00 C ATOM 955 O SER A 61 -2.650 -6.821 -0.620 1.00 0.00 O ATOM 956 CB SER A 61 -3.955 -9.695 -0.974 1.00 0.00 C ATOM 957 OG SER A 61 -3.960 -10.758 -0.037 1.00 0.00 O ATOM 0 H SER A 61 -6.348 -9.117 -0.827 1.00 0.00 H new ATOM 0 HA SER A 61 -4.183 -8.399 0.725 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.593 -9.949 -1.820 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.947 -9.556 -1.365 1.00 0.00 H new ATOM 0 HG SER A 61 -3.646 -11.578 -0.471 1.00 0.00 H new ATOM 963 N TYR A 62 -4.430 -6.614 -1.979 1.00 0.00 N ATOM 964 CA TYR A 62 -3.888 -5.465 -2.695 1.00 0.00 C ATOM 965 C TYR A 62 -4.223 -4.164 -1.972 1.00 0.00 C ATOM 966 O TYR A 62 -3.506 -3.171 -2.091 1.00 0.00 O ATOM 967 CB TYR A 62 -4.434 -5.423 -4.123 1.00 0.00 C ATOM 968 CG TYR A 62 -4.698 -6.790 -4.711 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.690 -7.743 -4.784 1.00 0.00 C ATOM 970 CD2 TYR A 62 -5.956 -7.130 -5.194 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.926 -8.994 -5.321 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.202 -8.378 -5.731 1.00 0.00 C ATOM 973 CZ TYR A 62 -5.184 -9.307 -5.793 1.00 0.00 C ATOM 974 OH TYR A 62 -5.423 -10.552 -6.328 1.00 0.00 O ATOM 0 H TYR A 62 -5.350 -6.915 -2.300 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.804 -5.571 -2.731 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.360 -4.848 -4.132 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.724 -4.894 -4.759 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.704 -7.502 -4.414 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.755 -6.405 -5.148 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.130 -9.723 -5.371 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.186 -8.626 -6.101 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.359 -10.612 -6.613 1.00 0.00 H new ATOM 984 N VAL A 63 -5.319 -4.179 -1.219 1.00 0.00 N ATOM 985 CA VAL A 63 -5.751 -3.002 -0.474 1.00 0.00 C ATOM 986 C VAL A 63 -5.879 -3.310 1.013 1.00 0.00 C ATOM 987 O VAL A 63 -6.776 -2.805 1.687 1.00 0.00 O ATOM 988 CB VAL A 63 -7.099 -2.471 -0.995 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.071 -2.335 -2.510 1.00 0.00 C ATOM 990 CG2 VAL A 63 -8.236 -3.382 -0.555 1.00 0.00 C ATOM 0 H VAL A 63 -5.924 -4.993 -1.109 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.988 -2.238 -0.620 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.269 -1.482 -0.569 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.032 -1.958 -2.859 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.283 -1.640 -2.798 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.878 -3.309 -2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.181 -2.992 -0.932 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -8.073 -4.384 -0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.269 -3.423 0.534 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.974 -4.143 1.520 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.987 -4.519 2.929 1.00 0.00 C ATOM 1002 C GLU A 64 -4.234 -3.493 3.772 1.00 0.00 C ATOM 1003 O GLU A 64 -4.448 -3.390 4.979 1.00 0.00 O ATOM 1004 CB GLU A 64 -4.365 -5.904 3.116 1.00 0.00 C ATOM 1005 CG GLU A 64 -2.916 -5.986 2.666 1.00 0.00 C ATOM 1006 CD GLU A 64 -2.117 -7.006 3.455 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -2.302 -8.218 3.217 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -1.307 -6.591 4.311 1.00 0.00 O ATOM 0 H GLU A 64 -4.224 -4.569 0.976 1.00 0.00 H new ATOM 0 HA GLU A 64 -6.025 -4.547 3.262 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -4.426 -6.181 4.168 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.952 -6.635 2.559 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -2.882 -6.244 1.607 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.451 -5.006 2.771 1.00 0.00 H new ATOM 1015 N MET A 65 -3.352 -2.737 3.126 1.00 0.00 N ATOM 1016 CA MET A 65 -2.568 -1.720 3.816 1.00 0.00 C ATOM 1017 C MET A 65 -2.634 -0.388 3.075 1.00 0.00 C ATOM 1018 O MET A 65 -1.752 0.458 3.222 1.00 0.00 O ATOM 1019 CB MET A 65 -1.113 -2.171 3.950 1.00 0.00 C ATOM 1020 CG MET A 65 -0.382 -2.269 2.621 1.00 0.00 C ATOM 1021 SD MET A 65 1.410 -2.321 2.816 1.00 0.00 S ATOM 1022 CE MET A 65 1.688 -4.088 2.920 1.00 0.00 C ATOM 0 H MET A 65 -3.163 -2.810 2.126 1.00 0.00 H new ATOM 0 HA MET A 65 -2.991 -1.583 4.811 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.583 -1.472 4.596 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.086 -3.143 4.442 1.00 0.00 H new ATOM 0 HG2 MET A 65 -0.712 -3.164 2.094 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.651 -1.415 1.999 1.00 0.00 H new ATOM 0 HE1 MET A 65 2.754 -4.282 3.043 1.00 0.00 H new ATOM 0 HE2 MET A 65 1.145 -4.492 3.774 1.00 0.00 H new ATOM 0 HE3 MET A 65 1.335 -4.566 2.006 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.683 -0.210 2.279 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.862 1.019 1.515 1.00 0.00 C ATOM 1034 C GLN A 66 -4.611 2.065 2.333 1.00 0.00 C ATOM 1035 O GLN A 66 -5.546 1.742 3.066 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.619 0.732 0.217 1.00 0.00 C ATOM 1037 CG GLN A 66 -4.452 1.815 -0.837 1.00 0.00 C ATOM 1038 CD GLN A 66 -3.237 1.592 -1.716 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -2.289 2.377 -1.696 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -3.260 0.517 -2.495 1.00 0.00 N ATOM 0 H GLN A 66 -4.422 -0.901 2.146 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.875 1.413 1.273 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.275 -0.218 -0.192 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.679 0.616 0.442 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.345 1.850 -1.461 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.367 2.784 -0.346 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -4.067 -0.107 -2.479 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -2.471 0.315 -3.109 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.193 3.321 2.205 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.824 4.414 2.934 1.00 0.00 C ATOM 1051 C ARG A 67 -6.289 4.560 2.536 1.00 0.00 C ATOM 1052 O ARG A 67 -6.612 4.702 1.356 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.080 5.725 2.673 1.00 0.00 C ATOM 1054 CG ARG A 67 -3.869 6.022 1.197 1.00 0.00 C ATOM 1055 CD ARG A 67 -3.398 7.451 0.978 1.00 0.00 C ATOM 1056 NE ARG A 67 -1.975 7.609 1.265 1.00 0.00 N ATOM 1057 CZ ARG A 67 -1.226 8.581 0.756 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -1.762 9.476 -0.061 1.00 0.00 N ATOM 1059 NH2 ARG A 67 0.062 8.658 1.065 1.00 0.00 N ATOM 0 H ARG A 67 -3.420 3.606 1.603 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.777 4.182 3.998 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.638 6.546 3.124 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.110 5.688 3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.135 5.329 0.787 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -4.800 5.858 0.655 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.594 7.743 -0.054 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.973 8.124 1.615 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.532 6.936 1.891 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.752 9.420 -0.300 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.185 10.221 -0.450 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.478 7.971 1.694 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.637 9.405 0.674 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.173 4.523 3.527 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.605 4.650 3.281 1.00 0.00 C ATOM 1075 C CYS A 68 -9.012 6.117 3.181 1.00 0.00 C ATOM 1076 O CYS A 68 -8.773 6.902 4.099 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.397 3.964 4.396 1.00 0.00 C ATOM 1078 SG CYS A 68 -11.182 3.820 4.059 1.00 0.00 S ATOM 0 H CYS A 68 -6.923 4.406 4.509 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.830 4.164 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.987 2.967 4.558 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -9.257 4.521 5.322 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.361 3.271 2.894 1.00 0.00 H new