USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 342 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 32 TYR OH : rot -30:sc= 0.196 USER MOD Set 1.2: A 63 ASN :FLIP amide:sc= 0.183 F(o=-0.28,f=0.38) USER MOD Single : A 22 LYS NZ :NH3+ -146:sc= -0.387 (180deg=-2.05!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.749 F(o=-1.4!,f=-0.75) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.618 USER MOD Single : A 50 GLN : amide:sc= -0.216 K(o=-0.22,f=-2.1!) USER MOD Single : A 51 HIS : no HD1:sc= -1.9! C(o=-1.9!,f=-1.9!) USER MOD Single : A 54 ASN : amide:sc=-9.26e-05 X(o=-9.3e-05,f=-0.0084) USER MOD Single : A 55 CYS SG : rot 160:sc= -0.506 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS :FLIP no HD1:sc= 0 F(o=-0.63,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.838 -5.670 11.314 1.00 0.00 N ATOM 162 CA GLU A 15 -8.785 -4.601 10.331 1.00 0.00 C ATOM 163 C GLU A 15 -7.420 -3.909 10.374 1.00 0.00 C ATOM 164 O GLU A 15 -6.875 -3.669 11.450 1.00 0.00 O ATOM 165 CB GLU A 15 -9.916 -3.596 10.553 1.00 0.00 C ATOM 166 CG GLU A 15 -9.649 -2.735 11.790 1.00 0.00 C ATOM 167 CD GLU A 15 -10.889 -2.661 12.684 1.00 0.00 C ATOM 168 OE1 GLU A 15 -11.771 -1.836 12.365 1.00 0.00 O ATOM 169 OE2 GLU A 15 -10.925 -3.432 13.667 1.00 0.00 O ATOM 0 HA GLU A 15 -8.920 -5.036 9.341 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.017 -2.957 9.676 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -10.861 -4.126 10.672 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.814 -3.151 12.354 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.357 -1.731 11.483 1.00 0.00 H new ATOM 174 N VAL A 16 -6.909 -3.607 9.189 1.00 0.00 N ATOM 175 CA VAL A 16 -5.618 -2.948 9.078 1.00 0.00 C ATOM 176 C VAL A 16 -5.659 -1.625 9.846 1.00 0.00 C ATOM 177 O VAL A 16 -6.481 -0.758 9.553 1.00 0.00 O ATOM 178 CB VAL A 16 -5.247 -2.772 7.604 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.214 -1.657 7.428 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.743 -4.086 7.005 1.00 0.00 C ATOM 0 H VAL A 16 -7.365 -3.806 8.299 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.836 -3.560 9.526 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.148 -2.482 7.064 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.968 -1.553 6.371 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.625 -0.718 7.799 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.312 -1.905 7.988 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.486 -3.933 5.957 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.860 -4.419 7.550 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.523 -4.843 7.081 1.00 0.00 H new ATOM 190 N GLU A 17 -4.761 -1.512 10.813 1.00 0.00 N ATOM 191 CA GLU A 17 -4.684 -0.311 11.626 1.00 0.00 C ATOM 192 C GLU A 17 -3.910 0.782 10.885 1.00 0.00 C ATOM 193 O GLU A 17 -4.381 1.912 10.770 1.00 0.00 O ATOM 194 CB GLU A 17 -4.047 -0.608 12.985 1.00 0.00 C ATOM 195 CG GLU A 17 -3.500 0.669 13.625 1.00 0.00 C ATOM 196 CD GLU A 17 -3.124 0.432 15.090 1.00 0.00 C ATOM 197 OE1 GLU A 17 -4.025 0.009 15.845 1.00 0.00 O ATOM 198 OE2 GLU A 17 -1.943 0.677 15.419 1.00 0.00 O ATOM 0 H GLU A 17 -4.080 -2.233 11.052 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.697 0.047 11.808 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.786 -1.062 13.645 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.241 -1.332 12.863 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.625 1.011 13.072 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.247 1.461 13.561 1.00 0.00 H new ATOM 203 N ARG A 18 -2.734 0.406 10.403 1.00 0.00 N ATOM 204 CA ARG A 18 -1.890 1.339 9.676 1.00 0.00 C ATOM 205 C ARG A 18 -0.570 0.669 9.287 1.00 0.00 C ATOM 206 O ARG A 18 -0.265 -0.427 9.754 1.00 0.00 O ATOM 207 CB ARG A 18 -1.593 2.583 10.517 1.00 0.00 C ATOM 208 CG ARG A 18 -0.386 2.353 11.430 1.00 0.00 C ATOM 209 CD ARG A 18 -0.121 3.578 12.307 1.00 0.00 C ATOM 210 NE ARG A 18 0.216 4.744 11.459 1.00 0.00 N ATOM 211 CZ ARG A 18 -0.688 5.595 10.957 1.00 0.00 C ATOM 212 NH1 ARG A 18 -1.991 5.416 11.214 1.00 0.00 N ATOM 213 NH2 ARG A 18 -0.290 6.625 10.198 1.00 0.00 N ATOM 0 H ARG A 18 -2.346 -0.532 10.502 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.427 1.641 8.777 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.401 3.432 9.861 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.466 2.836 11.119 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.563 1.481 12.060 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.495 2.136 10.826 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.000 3.800 12.912 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.697 3.371 12.997 1.00 0.00 H new ATOM 0 HE ARG A 18 1.199 4.910 11.243 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.294 4.632 11.792 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.680 6.064 10.832 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.702 6.761 10.002 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.979 7.273 9.816 1.00 0.00 H new ATOM 224 N ILE A 19 0.176 1.356 8.434 1.00 0.00 N ATOM 225 CA ILE A 19 1.455 0.841 7.977 1.00 0.00 C ATOM 226 C ILE A 19 2.577 1.456 8.815 1.00 0.00 C ATOM 227 O ILE A 19 2.649 2.675 8.966 1.00 0.00 O ATOM 228 CB ILE A 19 1.617 1.068 6.472 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.288 0.866 5.741 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.726 0.184 5.901 1.00 0.00 C ATOM 231 CD1 ILE A 19 -0.082 -0.618 5.678 1.00 0.00 C ATOM 0 H ILE A 19 -0.081 2.264 8.048 1.00 0.00 H new ATOM 0 HA ILE A 19 1.504 -0.238 8.121 1.00 0.00 H new ATOM 0 HB ILE A 19 1.917 2.104 6.313 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.500 1.420 6.251 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.359 1.270 4.731 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.820 0.365 4.830 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.669 0.420 6.393 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.480 -0.864 6.072 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.030 -0.735 5.154 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.696 -1.165 5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.176 -1.013 6.690 1.00 0.00 H new ATOM 242 N VAL A 20 3.426 0.584 9.340 1.00 0.00 N ATOM 243 CA VAL A 20 4.541 1.027 10.160 1.00 0.00 C ATOM 244 C VAL A 20 5.843 0.863 9.374 1.00 0.00 C ATOM 245 O VAL A 20 6.861 1.461 9.720 1.00 0.00 O ATOM 246 CB VAL A 20 4.546 0.267 11.489 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.395 1.230 12.670 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.456 -0.805 11.512 1.00 0.00 C ATOM 0 H VAL A 20 3.364 -0.426 9.213 1.00 0.00 H new ATOM 0 HA VAL A 20 4.440 2.084 10.404 1.00 0.00 H new ATOM 0 HB VAL A 20 5.509 -0.234 11.586 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.401 0.666 13.603 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.223 1.939 12.669 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.453 1.771 12.580 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.482 -1.330 12.467 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.481 -0.335 11.382 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.627 -1.515 10.703 1.00 0.00 H new ATOM 258 N ASP A 21 5.769 0.050 8.330 1.00 0.00 N ATOM 259 CA ASP A 21 6.929 -0.200 7.492 1.00 0.00 C ATOM 260 C ASP A 21 6.481 -0.891 6.202 1.00 0.00 C ATOM 261 O ASP A 21 5.320 -1.273 6.069 1.00 0.00 O ATOM 262 CB ASP A 21 7.931 -1.116 8.197 1.00 0.00 C ATOM 263 CG ASP A 21 9.391 -0.915 7.785 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.641 -0.925 6.560 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.223 -0.757 8.704 1.00 0.00 O ATOM 0 H ASP A 21 4.923 -0.444 8.046 1.00 0.00 H new ATOM 0 HA ASP A 21 7.405 0.757 7.280 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.848 -0.961 9.273 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.653 -2.152 8.002 1.00 0.00 H new ATOM 269 N LYS A 22 7.427 -1.032 5.285 1.00 0.00 N ATOM 270 CA LYS A 22 7.145 -1.671 4.011 1.00 0.00 C ATOM 271 C LYS A 22 8.461 -2.091 3.353 1.00 0.00 C ATOM 272 O LYS A 22 9.436 -1.342 3.376 1.00 0.00 O ATOM 273 CB LYS A 22 6.282 -0.761 3.134 1.00 0.00 C ATOM 274 CG LYS A 22 6.136 -1.337 1.725 1.00 0.00 C ATOM 275 CD LYS A 22 6.390 -0.262 0.666 1.00 0.00 C ATOM 276 CE LYS A 22 7.204 -0.825 -0.502 1.00 0.00 C ATOM 277 NZ LYS A 22 8.433 -1.484 -0.008 1.00 0.00 N ATOM 0 H LYS A 22 8.390 -0.715 5.399 1.00 0.00 H new ATOM 0 HA LYS A 22 6.560 -2.578 4.162 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.297 -0.642 3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.731 0.231 3.081 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.838 -2.160 1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.135 -1.749 1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.439 0.124 0.299 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.923 0.577 1.114 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.601 -1.540 -1.062 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.467 -0.022 -1.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.201 -1.347 -0.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.707 -1.067 0.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.256 -2.501 0.115 1.00 0.00 H new ATOM 287 N ARG A 23 8.446 -3.286 2.783 1.00 0.00 N ATOM 288 CA ARG A 23 9.626 -3.815 2.120 1.00 0.00 C ATOM 289 C ARG A 23 9.224 -4.835 1.054 1.00 0.00 C ATOM 290 O ARG A 23 8.054 -5.202 0.950 1.00 0.00 O ATOM 291 CB ARG A 23 10.570 -4.481 3.124 1.00 0.00 C ATOM 292 CG ARG A 23 9.970 -5.782 3.660 1.00 0.00 C ATOM 293 CD ARG A 23 10.997 -6.561 4.484 1.00 0.00 C ATOM 294 NE ARG A 23 10.988 -6.086 5.886 1.00 0.00 N ATOM 295 CZ ARG A 23 11.515 -6.766 6.913 1.00 0.00 C ATOM 296 NH1 ARG A 23 12.100 -7.953 6.701 1.00 0.00 N ATOM 297 NH2 ARG A 23 11.460 -6.258 8.152 1.00 0.00 N ATOM 0 H ARG A 23 7.635 -3.904 2.766 1.00 0.00 H new ATOM 0 HA ARG A 23 10.145 -2.979 1.650 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.528 -4.688 2.646 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.767 -3.799 3.951 1.00 0.00 H new ATOM 0 HG2 ARG A 23 9.099 -5.558 4.276 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.624 -6.396 2.829 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.769 -7.626 4.451 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.991 -6.434 4.055 1.00 0.00 H new ATOM 0 HE ARG A 23 10.553 -5.184 6.082 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.144 -8.339 5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.501 -8.471 7.483 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.017 -5.354 8.313 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.861 -6.776 8.934 1.00 0.00 H new ATOM 308 N LYS A 24 10.216 -5.265 0.288 1.00 0.00 N ATOM 309 CA LYS A 24 9.980 -6.237 -0.766 1.00 0.00 C ATOM 310 C LYS A 24 10.600 -7.577 -0.368 1.00 0.00 C ATOM 311 O LYS A 24 11.592 -7.614 0.359 1.00 0.00 O ATOM 312 CB LYS A 24 10.482 -5.702 -2.110 1.00 0.00 C ATOM 313 CG LYS A 24 10.125 -6.658 -3.249 1.00 0.00 C ATOM 314 CD LYS A 24 9.662 -5.888 -4.487 1.00 0.00 C ATOM 315 CE LYS A 24 10.793 -5.763 -5.510 1.00 0.00 C ATOM 316 NZ LYS A 24 10.259 -5.337 -6.823 1.00 0.00 N ATOM 0 H LYS A 24 11.185 -4.958 0.376 1.00 0.00 H new ATOM 0 HA LYS A 24 8.911 -6.407 -0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.044 -4.723 -2.302 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.563 -5.566 -2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.992 -7.270 -3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.338 -7.338 -2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.812 -6.398 -4.940 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.319 -4.895 -4.195 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.531 -5.041 -5.159 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.306 -6.719 -5.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.039 -5.257 -7.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.572 -6.040 -7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.790 -4.414 -6.724 1.00 0.00 H new ATOM 326 N ASN A 25 9.991 -8.645 -0.861 1.00 0.00 N ATOM 327 CA ASN A 25 10.471 -9.984 -0.565 1.00 0.00 C ATOM 328 C ASN A 25 11.557 -10.367 -1.573 1.00 0.00 C ATOM 329 O ASN A 25 11.635 -9.787 -2.656 1.00 0.00 O ATOM 330 CB ASN A 25 9.342 -11.011 -0.674 1.00 0.00 C ATOM 331 CG ASN A 25 8.806 -11.386 0.709 1.00 0.00 C ATOM 332 OD1 ASN A 25 7.504 -11.165 0.862 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 9.527 -11.845 1.579 1.00 0.00 N flip ATOM 0 H ASN A 25 9.169 -8.610 -1.464 1.00 0.00 H new ATOM 0 HA ASN A 25 10.862 -9.984 0.453 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.534 -10.605 -1.283 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.706 -11.904 -1.181 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.520 -11.990 1.395 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.137 -12.084 2.491 1.00 0.00 H new ATOM 339 N LYS A 26 12.367 -11.338 -1.182 1.00 0.00 N ATOM 340 CA LYS A 26 13.445 -11.805 -2.038 1.00 0.00 C ATOM 341 C LYS A 26 12.876 -12.183 -3.406 1.00 0.00 C ATOM 342 O LYS A 26 13.549 -12.034 -4.425 1.00 0.00 O ATOM 343 CB LYS A 26 14.216 -12.938 -1.358 1.00 0.00 C ATOM 344 CG LYS A 26 13.466 -14.265 -1.484 1.00 0.00 C ATOM 345 CD LYS A 26 14.114 -15.162 -2.541 1.00 0.00 C ATOM 346 CE LYS A 26 13.115 -16.192 -3.073 1.00 0.00 C ATOM 347 NZ LYS A 26 13.483 -17.553 -2.622 1.00 0.00 N ATOM 0 H LYS A 26 12.299 -11.815 -0.283 1.00 0.00 H new ATOM 0 HA LYS A 26 14.172 -11.010 -2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.205 -13.031 -1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 26 14.366 -12.700 -0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 26 13.460 -14.777 -0.522 1.00 0.00 H new ATOM 0 HG3 LYS A 26 12.426 -14.075 -1.750 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.485 -14.551 -3.364 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.975 -15.674 -2.111 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.111 -15.947 -2.726 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.093 -16.157 -4.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 12.795 -18.239 -2.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.432 -17.791 -2.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 13.481 -17.587 -1.583 1.00 0.00 H new ATOM 357 N LYS A 27 11.642 -12.666 -3.386 1.00 0.00 N ATOM 358 CA LYS A 27 10.975 -13.067 -4.613 1.00 0.00 C ATOM 359 C LYS A 27 10.638 -11.821 -5.436 1.00 0.00 C ATOM 360 O LYS A 27 10.584 -11.879 -6.663 1.00 0.00 O ATOM 361 CB LYS A 27 9.762 -13.945 -4.301 1.00 0.00 C ATOM 362 CG LYS A 27 9.916 -15.334 -4.924 1.00 0.00 C ATOM 363 CD LYS A 27 8.577 -15.843 -5.465 1.00 0.00 C ATOM 364 CE LYS A 27 8.613 -17.357 -5.676 1.00 0.00 C ATOM 365 NZ LYS A 27 7.250 -17.927 -5.575 1.00 0.00 N ATOM 0 H LYS A 27 11.087 -12.789 -2.539 1.00 0.00 H new ATOM 0 HA LYS A 27 11.636 -13.683 -5.223 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.644 -14.038 -3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.857 -13.470 -4.681 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.648 -15.296 -5.731 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.300 -16.031 -4.179 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.778 -15.588 -4.768 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.349 -15.346 -6.408 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.037 -17.584 -6.654 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.263 -17.818 -4.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.292 -18.956 -5.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.859 -17.727 -4.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.640 -17.499 -6.301 1.00 0.00 H new ATOM 375 N GLY A 28 10.421 -10.723 -4.726 1.00 0.00 N ATOM 376 CA GLY A 28 10.091 -9.465 -5.375 1.00 0.00 C ATOM 377 C GLY A 28 8.651 -9.049 -5.063 1.00 0.00 C ATOM 378 O GLY A 28 8.049 -8.280 -5.810 1.00 0.00 O ATOM 0 H GLY A 28 10.467 -10.679 -3.708 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.778 -8.688 -5.041 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.220 -9.563 -6.453 1.00 0.00 H new ATOM 382 N LYS A 29 8.143 -9.577 -3.959 1.00 0.00 N ATOM 383 CA LYS A 29 6.786 -9.270 -3.540 1.00 0.00 C ATOM 384 C LYS A 29 6.817 -8.124 -2.526 1.00 0.00 C ATOM 385 O LYS A 29 7.697 -8.074 -1.668 1.00 0.00 O ATOM 386 CB LYS A 29 6.086 -10.529 -3.025 1.00 0.00 C ATOM 387 CG LYS A 29 5.967 -11.580 -4.129 1.00 0.00 C ATOM 388 CD LYS A 29 4.732 -11.327 -4.997 1.00 0.00 C ATOM 389 CE LYS A 29 4.438 -12.530 -5.896 1.00 0.00 C ATOM 390 NZ LYS A 29 2.980 -12.777 -5.969 1.00 0.00 N ATOM 0 H LYS A 29 8.646 -10.215 -3.342 1.00 0.00 H new ATOM 0 HA LYS A 29 6.193 -8.929 -4.389 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.644 -10.941 -2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.094 -10.272 -2.654 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.862 -11.563 -4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.906 -12.574 -3.685 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.871 -11.125 -4.360 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.890 -10.440 -5.610 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.833 -12.350 -6.896 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.944 -13.414 -5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.797 -13.596 -6.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.612 -12.970 -5.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.505 -11.939 -6.360 1.00 0.00 H new ATOM 400 N THR A 30 5.846 -7.233 -2.658 1.00 0.00 N ATOM 401 CA THR A 30 5.751 -6.093 -1.763 1.00 0.00 C ATOM 402 C THR A 30 5.101 -6.504 -0.441 1.00 0.00 C ATOM 403 O THR A 30 4.097 -7.214 -0.432 1.00 0.00 O ATOM 404 CB THR A 30 4.993 -4.982 -2.492 1.00 0.00 C ATOM 405 OG1 THR A 30 5.885 -4.574 -3.525 1.00 0.00 O ATOM 406 CG2 THR A 30 4.820 -3.728 -1.632 1.00 0.00 C ATOM 0 H THR A 30 5.118 -7.277 -3.371 1.00 0.00 H new ATOM 0 HA THR A 30 6.739 -5.715 -1.499 1.00 0.00 H new ATOM 0 HB THR A 30 4.013 -5.351 -2.796 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.472 -3.856 -4.049 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.276 -2.971 -2.197 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.261 -3.979 -0.731 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.800 -3.339 -1.355 1.00 0.00 H new ATOM 414 N GLU A 31 5.700 -6.040 0.646 1.00 0.00 N ATOM 415 CA GLU A 31 5.192 -6.352 1.972 1.00 0.00 C ATOM 416 C GLU A 31 5.102 -5.080 2.818 1.00 0.00 C ATOM 417 O GLU A 31 6.088 -4.360 2.970 1.00 0.00 O ATOM 418 CB GLU A 31 6.062 -7.406 2.659 1.00 0.00 C ATOM 419 CG GLU A 31 5.720 -8.810 2.157 1.00 0.00 C ATOM 420 CD GLU A 31 5.455 -9.760 3.328 1.00 0.00 C ATOM 421 OE1 GLU A 31 4.346 -9.664 3.897 1.00 0.00 O ATOM 422 OE2 GLU A 31 6.368 -10.561 3.627 1.00 0.00 O ATOM 0 H GLU A 31 6.532 -5.450 0.636 1.00 0.00 H new ATOM 0 HA GLU A 31 4.190 -6.768 1.867 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.114 -7.194 2.469 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.916 -7.356 3.738 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.842 -8.766 1.513 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.541 -9.194 1.551 1.00 0.00 H new ATOM 427 N TYR A 32 3.911 -4.842 3.346 1.00 0.00 N ATOM 428 CA TYR A 32 3.678 -3.669 4.172 1.00 0.00 C ATOM 429 C TYR A 32 3.451 -4.065 5.632 1.00 0.00 C ATOM 430 O TYR A 32 2.560 -4.857 5.933 1.00 0.00 O ATOM 431 CB TYR A 32 2.406 -3.016 3.629 1.00 0.00 C ATOM 432 CG TYR A 32 2.623 -2.194 2.356 1.00 0.00 C ATOM 433 CD1 TYR A 32 3.102 -0.903 2.441 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.340 -2.746 1.123 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.305 -0.131 1.244 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.543 -1.974 -0.075 1.00 0.00 C ATOM 437 CZ TYR A 32 3.017 -0.704 0.045 1.00 0.00 C ATOM 438 OH TYR A 32 3.208 0.027 -1.087 1.00 0.00 O ATOM 0 H TYR A 32 3.096 -5.442 3.218 1.00 0.00 H new ATOM 0 HA TYR A 32 4.537 -2.999 4.139 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.669 -3.793 3.426 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.984 -2.370 4.399 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.325 -0.472 3.406 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.966 -3.757 1.057 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.678 0.881 1.297 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.324 -2.393 -1.046 1.00 0.00 H new ATOM 0 HH TYR A 32 3.074 0.977 -0.889 1.00 0.00 H new ATOM 447 N LEU A 33 4.273 -3.494 6.501 1.00 0.00 N ATOM 448 CA LEU A 33 4.173 -3.777 7.923 1.00 0.00 C ATOM 449 C LEU A 33 2.937 -3.077 8.491 1.00 0.00 C ATOM 450 O LEU A 33 2.870 -1.848 8.515 1.00 0.00 O ATOM 451 CB LEU A 33 5.473 -3.403 8.637 1.00 0.00 C ATOM 452 CG LEU A 33 5.453 -3.499 10.164 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.915 -4.880 10.633 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.275 -2.374 10.795 1.00 0.00 C ATOM 0 H LEU A 33 5.011 -2.837 6.248 1.00 0.00 H new ATOM 0 HA LEU A 33 4.041 -4.846 8.090 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.268 -4.048 8.263 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.735 -2.382 8.361 1.00 0.00 H new ATOM 0 HG LEU A 33 4.424 -3.373 10.501 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.891 -4.921 11.722 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.251 -5.643 10.226 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.932 -5.061 10.285 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.244 -2.466 11.881 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.308 -2.443 10.454 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.859 -1.410 10.500 1.00 0.00 H new ATOM 465 N VAL A 34 1.988 -3.887 8.937 1.00 0.00 N ATOM 466 CA VAL A 34 0.759 -3.362 9.504 1.00 0.00 C ATOM 467 C VAL A 34 0.537 -3.976 10.889 1.00 0.00 C ATOM 468 O VAL A 34 0.858 -5.142 11.112 1.00 0.00 O ATOM 469 CB VAL A 34 -0.407 -3.610 8.546 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.160 -4.855 7.692 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.729 -3.721 9.309 1.00 0.00 C ATOM 0 H VAL A 34 2.046 -4.905 8.917 1.00 0.00 H new ATOM 0 HA VAL A 34 0.830 -2.282 9.635 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.478 -2.753 7.876 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.004 -5.008 7.020 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.750 -4.720 7.107 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.049 -5.725 8.340 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.542 -3.897 8.605 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.674 -4.550 10.014 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.914 -2.795 9.852 1.00 0.00 H new ATOM 481 N ARG A 35 -0.010 -3.163 11.780 1.00 0.00 N ATOM 482 CA ARG A 35 -0.278 -3.612 13.136 1.00 0.00 C ATOM 483 C ARG A 35 -1.668 -4.247 13.219 1.00 0.00 C ATOM 484 O ARG A 35 -2.447 -4.173 12.270 1.00 0.00 O ATOM 485 CB ARG A 35 -0.197 -2.450 14.128 1.00 0.00 C ATOM 486 CG ARG A 35 1.218 -1.869 14.177 1.00 0.00 C ATOM 487 CD ARG A 35 1.713 -1.755 15.619 1.00 0.00 C ATOM 488 NE ARG A 35 2.144 -0.367 15.898 1.00 0.00 N ATOM 489 CZ ARG A 35 2.200 0.171 17.124 1.00 0.00 C ATOM 490 NH1 ARG A 35 1.853 -0.559 18.192 1.00 0.00 N ATOM 491 NH2 ARG A 35 2.603 1.440 17.281 1.00 0.00 N ATOM 0 H ARG A 35 -0.275 -2.196 11.590 1.00 0.00 H new ATOM 0 HA ARG A 35 0.480 -4.351 13.396 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.904 -1.672 13.841 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.488 -2.794 15.121 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.895 -2.503 13.605 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.228 -0.886 13.706 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.920 -2.044 16.308 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.543 -2.442 15.783 1.00 0.00 H new ATOM 0 HE ARG A 35 2.416 0.217 15.107 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.546 -1.524 18.072 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.896 -0.150 19.125 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.867 1.996 16.467 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.646 1.850 18.214 1.00 0.00 H new ATOM 502 N TRP A 36 -1.936 -4.860 14.363 1.00 0.00 N ATOM 503 CA TRP A 36 -3.218 -5.508 14.582 1.00 0.00 C ATOM 504 C TRP A 36 -3.415 -5.668 16.092 1.00 0.00 C ATOM 505 O TRP A 36 -2.470 -5.512 16.864 1.00 0.00 O ATOM 506 CB TRP A 36 -3.298 -6.835 13.825 1.00 0.00 C ATOM 507 CG TRP A 36 -2.555 -6.835 12.488 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.234 -6.918 12.278 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.147 -6.742 11.175 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.933 -6.886 10.931 1.00 0.00 N ATOM 511 CE2 TRP A 36 -2.134 -6.776 10.239 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.496 -6.634 10.791 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.361 -6.706 8.860 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.706 -6.565 9.409 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.696 -6.597 8.454 1.00 0.00 C ATOM 0 H TRP A 36 -1.287 -4.922 15.148 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.031 -4.898 14.187 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.891 -7.626 14.455 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.346 -7.077 13.647 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.498 -7.000 13.064 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -0.001 -6.934 10.519 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.305 -6.607 11.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.550 -6.735 8.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.724 -6.481 9.060 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.940 -6.538 7.404 1.00 0.00 H new ATOM 525 N LYS A 37 -4.648 -5.976 16.465 1.00 0.00 N ATOM 526 CA LYS A 37 -4.981 -6.158 17.867 1.00 0.00 C ATOM 527 C LYS A 37 -4.409 -7.492 18.354 1.00 0.00 C ATOM 528 O LYS A 37 -4.420 -8.480 17.623 1.00 0.00 O ATOM 529 CB LYS A 37 -6.489 -6.022 18.083 1.00 0.00 C ATOM 530 CG LYS A 37 -6.816 -4.771 18.903 1.00 0.00 C ATOM 531 CD LYS A 37 -8.129 -4.946 19.668 1.00 0.00 C ATOM 532 CE LYS A 37 -8.386 -3.754 20.593 1.00 0.00 C ATOM 533 NZ LYS A 37 -9.447 -4.078 21.574 1.00 0.00 N ATOM 0 H LYS A 37 -5.428 -6.104 15.821 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.524 -5.374 18.471 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.995 -5.971 17.119 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.868 -6.906 18.596 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.006 -4.569 19.604 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.888 -3.907 18.242 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.954 -5.049 18.963 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.094 -5.865 20.254 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.468 -3.488 21.116 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.680 -2.886 20.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.609 -3.259 22.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.327 -4.310 21.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.152 -4.893 22.148 1.00 0.00 H new ATOM 543 N GLY A 38 -3.922 -7.476 19.586 1.00 0.00 N ATOM 544 CA GLY A 38 -3.346 -8.671 20.179 1.00 0.00 C ATOM 545 C GLY A 38 -1.841 -8.745 19.912 1.00 0.00 C ATOM 546 O GLY A 38 -1.067 -9.108 20.797 1.00 0.00 O ATOM 0 H GLY A 38 -3.914 -6.654 20.190 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.529 -8.672 21.254 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.835 -9.556 19.771 1.00 0.00 H new ATOM 550 N TYR A 39 -1.472 -8.396 18.688 1.00 0.00 N ATOM 551 CA TYR A 39 -0.074 -8.419 18.293 1.00 0.00 C ATOM 552 C TYR A 39 0.658 -7.171 18.792 1.00 0.00 C ATOM 553 O TYR A 39 0.374 -6.060 18.345 1.00 0.00 O ATOM 554 CB TYR A 39 -0.068 -8.421 16.763 1.00 0.00 C ATOM 555 CG TYR A 39 -0.401 -9.778 16.141 1.00 0.00 C ATOM 556 CD1 TYR A 39 0.556 -10.772 16.099 1.00 0.00 C ATOM 557 CD2 TYR A 39 -1.659 -10.009 15.620 1.00 0.00 C ATOM 558 CE1 TYR A 39 0.243 -12.050 15.515 1.00 0.00 C ATOM 559 CE2 TYR A 39 -1.972 -11.287 15.036 1.00 0.00 C ATOM 560 CZ TYR A 39 -1.006 -12.244 15.012 1.00 0.00 C ATOM 561 OH TYR A 39 -1.302 -13.451 14.458 1.00 0.00 O ATOM 0 H TYR A 39 -2.117 -8.096 17.957 1.00 0.00 H new ATOM 0 HA TYR A 39 0.429 -9.289 18.715 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.787 -7.683 16.406 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.915 -8.104 16.413 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.540 -10.591 16.505 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.408 -9.231 15.651 1.00 0.00 H new ATOM 0 HE1 TYR A 39 0.982 -12.836 15.477 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.952 -11.481 14.626 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.229 -13.447 14.141 1.00 0.00 H new ATOM 570 N ASP A 40 1.583 -7.395 19.713 1.00 0.00 N ATOM 571 CA ASP A 40 2.357 -6.303 20.278 1.00 0.00 C ATOM 572 C ASP A 40 3.025 -5.518 19.147 1.00 0.00 C ATOM 573 O ASP A 40 2.739 -5.750 17.974 1.00 0.00 O ATOM 574 CB ASP A 40 3.457 -6.828 21.203 1.00 0.00 C ATOM 575 CG ASP A 40 2.984 -7.808 22.279 1.00 0.00 C ATOM 576 OD1 ASP A 40 2.213 -8.722 21.916 1.00 0.00 O ATOM 577 OD2 ASP A 40 3.406 -7.621 23.441 1.00 0.00 O ATOM 0 H ASP A 40 1.814 -8.317 20.082 1.00 0.00 H new ATOM 0 HA ASP A 40 1.678 -5.669 20.849 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.218 -7.318 20.596 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.936 -5.979 21.691 1.00 0.00 H new ATOM 581 N SER A 41 3.901 -4.606 19.541 1.00 0.00 N ATOM 582 CA SER A 41 4.612 -3.786 18.575 1.00 0.00 C ATOM 583 C SER A 41 5.614 -4.642 17.797 1.00 0.00 C ATOM 584 O SER A 41 5.818 -4.435 16.602 1.00 0.00 O ATOM 585 CB SER A 41 5.329 -2.622 19.262 1.00 0.00 C ATOM 586 OG SER A 41 5.325 -1.444 18.459 1.00 0.00 O ATOM 0 H SER A 41 4.135 -4.417 20.516 1.00 0.00 H new ATOM 0 HA SER A 41 3.884 -3.369 17.879 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.847 -2.412 20.217 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.358 -2.908 19.481 1.00 0.00 H new ATOM 0 HG SER A 41 5.790 -0.723 18.933 1.00 0.00 H new ATOM 591 N GLU A 42 6.215 -5.585 18.508 1.00 0.00 N ATOM 592 CA GLU A 42 7.191 -6.473 17.901 1.00 0.00 C ATOM 593 C GLU A 42 6.509 -7.748 17.401 1.00 0.00 C ATOM 594 O GLU A 42 7.175 -8.664 16.920 1.00 0.00 O ATOM 595 CB GLU A 42 8.318 -6.802 18.882 1.00 0.00 C ATOM 596 CG GLU A 42 7.849 -7.804 19.939 1.00 0.00 C ATOM 597 CD GLU A 42 8.620 -7.621 21.248 1.00 0.00 C ATOM 598 OE1 GLU A 42 9.867 -7.680 21.186 1.00 0.00 O ATOM 599 OE2 GLU A 42 7.945 -7.426 22.281 1.00 0.00 O ATOM 0 H GLU A 42 6.044 -5.753 19.499 1.00 0.00 H new ATOM 0 HA GLU A 42 7.636 -5.963 17.046 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.169 -7.212 18.339 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.660 -5.888 19.368 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.782 -7.674 20.120 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.989 -8.820 19.570 1.00 0.00 H new ATOM 604 N ASP A 43 5.191 -7.766 17.530 1.00 0.00 N ATOM 605 CA ASP A 43 4.412 -8.914 17.097 1.00 0.00 C ATOM 606 C ASP A 43 3.776 -8.611 15.739 1.00 0.00 C ATOM 607 O ASP A 43 3.297 -9.516 15.057 1.00 0.00 O ATOM 608 CB ASP A 43 3.287 -9.221 18.087 1.00 0.00 C ATOM 609 CG ASP A 43 3.192 -10.684 18.525 1.00 0.00 C ATOM 610 OD1 ASP A 43 4.266 -11.274 18.770 1.00 0.00 O ATOM 611 OD2 ASP A 43 2.047 -11.180 18.604 1.00 0.00 O ATOM 0 H ASP A 43 4.642 -7.004 17.928 1.00 0.00 H new ATOM 0 HA ASP A 43 5.082 -9.771 17.034 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.423 -8.600 18.973 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.338 -8.930 17.637 1.00 0.00 H new ATOM 615 N ASP A 44 3.794 -7.334 15.385 1.00 0.00 N ATOM 616 CA ASP A 44 3.225 -6.900 14.121 1.00 0.00 C ATOM 617 C ASP A 44 3.673 -7.854 13.011 1.00 0.00 C ATOM 618 O ASP A 44 4.709 -8.506 13.128 1.00 0.00 O ATOM 619 CB ASP A 44 3.705 -5.494 13.755 1.00 0.00 C ATOM 620 CG ASP A 44 3.486 -4.434 14.838 1.00 0.00 C ATOM 621 OD1 ASP A 44 2.560 -4.638 15.653 1.00 0.00 O ATOM 622 OD2 ASP A 44 4.250 -3.445 14.826 1.00 0.00 O ATOM 0 H ASP A 44 4.194 -6.586 15.952 1.00 0.00 H new ATOM 0 HA ASP A 44 2.140 -6.897 14.223 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.769 -5.539 13.521 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.192 -5.176 12.847 1.00 0.00 H new ATOM 626 N THR A 45 2.869 -7.906 11.959 1.00 0.00 N ATOM 627 CA THR A 45 3.168 -8.770 10.831 1.00 0.00 C ATOM 628 C THR A 45 3.279 -7.948 9.545 1.00 0.00 C ATOM 629 O THR A 45 3.013 -6.746 9.547 1.00 0.00 O ATOM 630 CB THR A 45 2.091 -9.855 10.767 1.00 0.00 C ATOM 631 OG1 THR A 45 2.250 -10.425 9.470 1.00 0.00 O ATOM 632 CG2 THR A 45 0.676 -9.277 10.749 1.00 0.00 C ATOM 0 H THR A 45 2.011 -7.363 11.865 1.00 0.00 H new ATOM 0 HA THR A 45 4.135 -9.259 10.953 1.00 0.00 H new ATOM 0 HB THR A 45 2.198 -10.523 11.622 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.591 -11.140 9.344 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.049 -10.090 10.703 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.510 -8.693 11.654 1.00 0.00 H new ATOM 0 HG23 THR A 45 0.556 -8.635 9.876 1.00 0.00 H new ATOM 640 N TRP A 46 3.670 -8.628 8.477 1.00 0.00 N ATOM 641 CA TRP A 46 3.819 -7.976 7.187 1.00 0.00 C ATOM 642 C TRP A 46 2.783 -8.574 6.233 1.00 0.00 C ATOM 643 O TRP A 46 2.624 -9.792 6.169 1.00 0.00 O ATOM 644 CB TRP A 46 5.253 -8.104 6.670 1.00 0.00 C ATOM 645 CG TRP A 46 6.289 -7.368 7.522 1.00 0.00 C ATOM 646 CD1 TRP A 46 6.690 -7.659 8.767 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.046 -6.200 7.139 1.00 0.00 C ATOM 648 NE1 TRP A 46 7.646 -6.767 9.212 1.00 0.00 N ATOM 649 CE2 TRP A 46 7.868 -5.852 8.190 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.034 -5.461 5.941 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.741 -4.758 8.151 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.911 -4.371 5.919 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.747 -4.008 6.969 1.00 0.00 C ATOM 0 H TRP A 46 3.888 -9.624 8.479 1.00 0.00 H new ATOM 0 HA TRP A 46 3.636 -6.905 7.273 1.00 0.00 H new ATOM 0 HB2 TRP A 46 5.519 -9.160 6.624 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.297 -7.720 5.651 1.00 0.00 H new ATOM 0 HD1 TRP A 46 6.313 -8.487 9.349 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.105 -6.778 10.123 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.399 -5.715 5.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.376 -4.506 8.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.941 -3.769 5.023 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.398 -3.152 6.873 1.00 0.00 H new ATOM 663 N GLU A 47 2.107 -7.690 5.514 1.00 0.00 N ATOM 664 CA GLU A 47 1.092 -8.115 4.566 1.00 0.00 C ATOM 665 C GLU A 47 1.368 -7.513 3.187 1.00 0.00 C ATOM 666 O GLU A 47 1.742 -6.346 3.078 1.00 0.00 O ATOM 667 CB GLU A 47 -0.308 -7.743 5.057 1.00 0.00 C ATOM 668 CG GLU A 47 -0.751 -8.661 6.198 1.00 0.00 C ATOM 669 CD GLU A 47 -1.237 -10.009 5.659 1.00 0.00 C ATOM 670 OE1 GLU A 47 -0.554 -10.539 4.757 1.00 0.00 O ATOM 671 OE2 GLU A 47 -2.281 -10.478 6.162 1.00 0.00 O ATOM 0 H GLU A 47 2.243 -6.681 5.569 1.00 0.00 H new ATOM 0 HA GLU A 47 1.134 -9.201 4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.315 -6.707 5.395 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.017 -7.814 4.232 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.079 -8.818 6.886 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.549 -8.183 6.765 1.00 0.00 H new ATOM 676 N PRO A 48 1.167 -8.358 2.140 1.00 0.00 N ATOM 677 CA PRO A 48 1.391 -7.921 0.773 1.00 0.00 C ATOM 678 C PRO A 48 0.258 -7.007 0.297 1.00 0.00 C ATOM 679 O PRO A 48 -0.910 -7.256 0.591 1.00 0.00 O ATOM 680 CB PRO A 48 1.499 -9.203 -0.038 1.00 0.00 C ATOM 681 CG PRO A 48 0.874 -10.291 0.818 1.00 0.00 C ATOM 682 CD PRO A 48 0.725 -9.746 2.230 1.00 0.00 C ATOM 0 HA PRO A 48 2.294 -7.320 0.666 1.00 0.00 H new ATOM 0 HB2 PRO A 48 0.978 -9.108 -0.991 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.539 -9.435 -0.266 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -0.097 -10.582 0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.500 -11.184 0.817 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.308 -9.811 2.573 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.332 -10.310 2.938 1.00 0.00 H new ATOM 687 N GLU A 49 0.645 -5.970 -0.430 1.00 0.00 N ATOM 688 CA GLU A 49 -0.324 -5.018 -0.949 1.00 0.00 C ATOM 689 C GLU A 49 -1.512 -5.755 -1.569 1.00 0.00 C ATOM 690 O GLU A 49 -2.662 -5.488 -1.222 1.00 0.00 O ATOM 691 CB GLU A 49 0.325 -4.073 -1.962 1.00 0.00 C ATOM 692 CG GLU A 49 -0.300 -2.678 -1.891 1.00 0.00 C ATOM 693 CD GLU A 49 -0.862 -2.259 -3.251 1.00 0.00 C ATOM 694 OE1 GLU A 49 -1.754 -2.982 -3.744 1.00 0.00 O ATOM 695 OE2 GLU A 49 -0.384 -1.225 -3.767 1.00 0.00 O ATOM 0 H GLU A 49 1.615 -5.767 -0.672 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.690 -4.413 -0.120 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.395 -4.006 -1.768 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.208 -4.477 -2.968 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.096 -2.670 -1.146 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.449 -1.956 -1.565 1.00 0.00 H new ATOM 700 N GLN A 50 -1.195 -6.666 -2.476 1.00 0.00 N ATOM 701 CA GLN A 50 -2.222 -7.444 -3.147 1.00 0.00 C ATOM 702 C GLN A 50 -3.166 -8.074 -2.122 1.00 0.00 C ATOM 703 O GLN A 50 -4.311 -8.393 -2.441 1.00 0.00 O ATOM 704 CB GLN A 50 -1.600 -8.512 -4.049 1.00 0.00 C ATOM 705 CG GLN A 50 -2.680 -9.396 -4.677 1.00 0.00 C ATOM 706 CD GLN A 50 -2.246 -9.896 -6.057 1.00 0.00 C ATOM 707 OE1 GLN A 50 -1.405 -9.312 -6.721 1.00 0.00 O ATOM 708 NE2 GLN A 50 -2.864 -11.006 -6.448 1.00 0.00 N ATOM 0 H GLN A 50 -0.240 -6.883 -2.762 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.802 -6.773 -3.781 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.014 -8.034 -4.834 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.913 -9.128 -3.469 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.883 -10.246 -4.026 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.609 -8.833 -4.766 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.558 -11.444 -5.842 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.644 -11.420 -7.354 1.00 0.00 H new ATOM 715 N HIS A 51 -2.652 -8.234 -0.911 1.00 0.00 N ATOM 716 CA HIS A 51 -3.435 -8.820 0.163 1.00 0.00 C ATOM 717 C HIS A 51 -4.132 -7.712 0.954 1.00 0.00 C ATOM 718 O HIS A 51 -5.173 -7.942 1.567 1.00 0.00 O ATOM 719 CB HIS A 51 -2.564 -9.719 1.042 1.00 0.00 C ATOM 720 CG HIS A 51 -2.433 -11.135 0.535 1.00 0.00 C ATOM 721 ND1 HIS A 51 -2.302 -12.225 1.378 1.00 0.00 N ATOM 722 CD2 HIS A 51 -2.416 -11.628 -0.737 1.00 0.00 C ATOM 723 CE1 HIS A 51 -2.210 -13.318 0.637 1.00 0.00 C ATOM 724 NE2 HIS A 51 -2.280 -12.947 -0.673 1.00 0.00 N ATOM 0 H HIS A 51 -1.703 -7.968 -0.650 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.210 -9.462 -0.256 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.570 -9.279 1.121 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -2.983 -9.742 2.048 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -2.499 -11.044 -1.642 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -2.099 -14.327 1.006 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -2.235 -13.579 -1.472 1.00 0.00 H new ATOM 731 N LEU A 52 -3.529 -6.533 0.916 1.00 0.00 N ATOM 732 CA LEU A 52 -4.079 -5.388 1.621 1.00 0.00 C ATOM 733 C LEU A 52 -5.150 -4.724 0.753 1.00 0.00 C ATOM 734 O LEU A 52 -5.095 -3.521 0.505 1.00 0.00 O ATOM 735 CB LEU A 52 -2.960 -4.436 2.051 1.00 0.00 C ATOM 736 CG LEU A 52 -2.076 -4.918 3.204 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.803 -4.077 3.307 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.856 -4.943 4.520 1.00 0.00 C ATOM 0 H LEU A 52 -2.665 -6.346 0.408 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.568 -5.707 2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.323 -4.242 1.188 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.409 -3.485 2.337 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.768 -5.942 2.994 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.193 -4.440 4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.239 -4.156 2.378 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.069 -3.035 3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.205 -5.289 5.323 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.214 -3.939 4.750 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.706 -5.618 4.426 1.00 0.00 H new ATOM 749 N VAL A 53 -6.099 -5.539 0.315 1.00 0.00 N ATOM 750 CA VAL A 53 -7.181 -5.046 -0.522 1.00 0.00 C ATOM 751 C VAL A 53 -8.101 -4.157 0.317 1.00 0.00 C ATOM 752 O VAL A 53 -8.308 -4.414 1.503 1.00 0.00 O ATOM 753 CB VAL A 53 -7.913 -6.219 -1.174 1.00 0.00 C ATOM 754 CG1 VAL A 53 -6.945 -7.360 -1.495 1.00 0.00 C ATOM 755 CG2 VAL A 53 -9.063 -6.708 -0.290 1.00 0.00 C ATOM 0 H VAL A 53 -6.141 -6.537 0.524 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.789 -4.434 -1.335 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.339 -5.867 -2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.492 -8.182 -1.958 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -6.177 -7.003 -2.181 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.476 -7.709 -0.575 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -9.567 -7.543 -0.777 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.669 -7.034 0.673 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -9.773 -5.896 -0.135 1.00 0.00 H new ATOM 765 N ASN A 54 -8.631 -3.130 -0.332 1.00 0.00 N ATOM 766 CA ASN A 54 -9.526 -2.202 0.338 1.00 0.00 C ATOM 767 C ASN A 54 -8.784 -1.531 1.496 1.00 0.00 C ATOM 768 O ASN A 54 -9.406 -0.935 2.374 1.00 0.00 O ATOM 769 CB ASN A 54 -10.743 -2.929 0.914 1.00 0.00 C ATOM 770 CG ASN A 54 -12.017 -2.547 0.159 1.00 0.00 C ATOM 771 OD1 ASN A 54 -12.423 -1.398 0.115 1.00 0.00 O ATOM 772 ND2 ASN A 54 -12.623 -3.574 -0.431 1.00 0.00 N ATOM 0 H ASN A 54 -8.457 -2.920 -1.315 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.859 -1.466 -0.394 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.590 -4.006 0.854 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -10.853 -2.681 1.970 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -13.482 -3.424 -0.960 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -12.229 -4.512 -0.354 1.00 0.00 H new ATOM 778 N CYS A 55 -7.465 -1.653 1.462 1.00 0.00 N ATOM 779 CA CYS A 55 -6.632 -1.066 2.497 1.00 0.00 C ATOM 780 C CYS A 55 -5.616 -0.137 1.828 1.00 0.00 C ATOM 781 O CYS A 55 -4.750 0.424 2.495 1.00 0.00 O ATOM 782 CB CYS A 55 -5.949 -2.138 3.349 1.00 0.00 C ATOM 783 SG CYS A 55 -7.145 -2.848 4.538 1.00 0.00 S ATOM 0 H CYS A 55 -6.953 -2.150 0.733 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.253 -0.490 3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.550 -2.924 2.708 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.104 -1.705 3.885 1.00 0.00 H new ATOM 0 HG CYS A 55 -6.715 -4.005 4.947 1.00 0.00 H new ATOM 788 N GLU A 56 -5.759 -0.003 0.517 1.00 0.00 N ATOM 789 CA GLU A 56 -4.864 0.847 -0.250 1.00 0.00 C ATOM 790 C GLU A 56 -4.731 2.217 0.420 1.00 0.00 C ATOM 791 O GLU A 56 -3.653 2.808 0.425 1.00 0.00 O ATOM 792 CB GLU A 56 -5.347 0.989 -1.694 1.00 0.00 C ATOM 793 CG GLU A 56 -4.697 -0.063 -2.595 1.00 0.00 C ATOM 794 CD GLU A 56 -5.739 -1.045 -3.134 1.00 0.00 C ATOM 795 OE1 GLU A 56 -5.966 -2.066 -2.449 1.00 0.00 O ATOM 796 OE2 GLU A 56 -6.287 -0.751 -4.219 1.00 0.00 O ATOM 0 H GLU A 56 -6.481 -0.469 -0.033 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.880 0.378 -0.275 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.431 0.885 -1.731 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.110 1.987 -2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.191 0.428 -3.426 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.936 -0.606 -2.035 1.00 0.00 H new ATOM 801 N GLU A 57 -5.844 2.682 0.970 1.00 0.00 N ATOM 802 CA GLU A 57 -5.865 3.971 1.641 1.00 0.00 C ATOM 803 C GLU A 57 -4.643 4.115 2.551 1.00 0.00 C ATOM 804 O GLU A 57 -3.756 4.923 2.281 1.00 0.00 O ATOM 805 CB GLU A 57 -7.162 4.156 2.431 1.00 0.00 C ATOM 806 CG GLU A 57 -7.319 5.606 2.894 1.00 0.00 C ATOM 807 CD GLU A 57 -8.133 6.418 1.883 1.00 0.00 C ATOM 808 OE1 GLU A 57 -7.710 6.452 0.709 1.00 0.00 O ATOM 809 OE2 GLU A 57 -9.161 6.989 2.310 1.00 0.00 O ATOM 0 H GLU A 57 -6.737 2.189 0.965 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.824 4.754 0.884 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -8.013 3.874 1.811 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.163 3.492 3.295 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -7.811 5.630 3.866 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.336 6.059 3.023 1.00 0.00 H new ATOM 814 N TYR A 58 -4.637 3.320 3.611 1.00 0.00 N ATOM 815 CA TYR A 58 -3.540 3.348 4.562 1.00 0.00 C ATOM 816 C TYR A 58 -2.190 3.363 3.841 1.00 0.00 C ATOM 817 O TYR A 58 -1.368 4.248 4.074 1.00 0.00 O ATOM 818 CB TYR A 58 -3.654 2.059 5.378 1.00 0.00 C ATOM 819 CG TYR A 58 -5.040 1.829 5.986 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.574 2.756 6.858 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.755 0.695 5.663 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.877 2.540 7.431 1.00 0.00 C ATOM 823 CE2 TYR A 58 -7.059 0.478 6.235 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.556 1.412 7.090 1.00 0.00 C ATOM 825 OH TYR A 58 -8.786 1.207 7.631 1.00 0.00 O ATOM 0 H TYR A 58 -5.376 2.652 3.832 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.595 4.242 5.184 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.404 1.213 4.738 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.916 2.082 6.180 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.014 3.644 7.111 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.337 -0.031 4.981 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.305 3.257 8.116 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.629 -0.406 5.991 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.153 0.362 7.297 1.00 0.00 H new ATOM 834 N ILE A 59 -2.003 2.372 2.983 1.00 0.00 N ATOM 835 CA ILE A 59 -0.767 2.260 2.227 1.00 0.00 C ATOM 836 C ILE A 59 -0.465 3.598 1.550 1.00 0.00 C ATOM 837 O ILE A 59 0.598 4.178 1.759 1.00 0.00 O ATOM 838 CB ILE A 59 -0.839 1.081 1.254 1.00 0.00 C ATOM 839 CG1 ILE A 59 -1.068 -0.234 2.002 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.406 1.025 0.366 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.710 -1.280 1.089 1.00 0.00 C ATOM 0 H ILE A 59 -2.687 1.639 2.794 1.00 0.00 H new ATOM 0 HA ILE A 59 0.068 2.044 2.893 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.696 1.232 0.598 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.118 -0.611 2.381 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.709 -0.058 2.866 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.329 0.178 -0.316 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.485 1.948 -0.209 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.293 0.909 0.989 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.862 -2.205 1.646 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.671 -0.910 0.731 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.056 -1.472 0.239 1.00 0.00 H new ATOM 852 N HIS A 60 -1.421 4.050 0.751 1.00 0.00 N ATOM 853 CA HIS A 60 -1.271 5.309 0.040 1.00 0.00 C ATOM 854 C HIS A 60 -0.750 6.380 1.001 1.00 0.00 C ATOM 855 O HIS A 60 0.249 7.040 0.718 1.00 0.00 O ATOM 856 CB HIS A 60 -2.582 5.709 -0.639 1.00 0.00 C ATOM 857 CG HIS A 60 -2.762 5.121 -2.019 1.00 0.00 C ATOM 858 ND1 HIS A 60 -3.165 3.880 -2.413 1.00 0.00 N flip ATOM 859 CD2 HIS A 60 -2.516 5.838 -3.177 1.00 0.00 C flip ATOM 860 CE1 HIS A 60 -3.167 3.840 -3.740 1.00 0.00 C flip ATOM 861 NE2 HIS A 60 -2.765 5.053 -4.215 1.00 0.00 N flip ATOM 0 H HIS A 60 -2.303 3.567 0.580 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.537 5.196 -0.758 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.415 5.396 -0.010 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.626 6.796 -0.709 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.179 6.863 -3.226 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.442 2.987 -4.343 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -2.672 5.311 -5.197 1.00 0.00 H new ATOM 868 N ASP A 61 -1.451 6.520 2.117 1.00 0.00 N ATOM 869 CA ASP A 61 -1.071 7.499 3.121 1.00 0.00 C ATOM 870 C ASP A 61 0.359 7.218 3.587 1.00 0.00 C ATOM 871 O ASP A 61 1.206 8.110 3.575 1.00 0.00 O ATOM 872 CB ASP A 61 -1.991 7.421 4.341 1.00 0.00 C ATOM 873 CG ASP A 61 -2.232 8.753 5.056 1.00 0.00 C ATOM 874 OD1 ASP A 61 -1.243 9.292 5.601 1.00 0.00 O ATOM 875 OD2 ASP A 61 -3.398 9.201 5.041 1.00 0.00 O ATOM 0 H ASP A 61 -2.280 5.972 2.348 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.149 8.490 2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -2.953 7.015 4.027 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.565 6.715 5.054 1.00 0.00 H new ATOM 879 N PHE A 62 0.583 5.975 3.986 1.00 0.00 N ATOM 880 CA PHE A 62 1.896 5.566 4.455 1.00 0.00 C ATOM 881 C PHE A 62 2.970 5.861 3.407 1.00 0.00 C ATOM 882 O PHE A 62 4.078 6.272 3.746 1.00 0.00 O ATOM 883 CB PHE A 62 1.835 4.055 4.694 1.00 0.00 C ATOM 884 CG PHE A 62 3.204 3.374 4.726 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.893 3.285 5.895 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.733 2.857 3.585 1.00 0.00 C ATOM 887 CE1 PHE A 62 5.164 2.653 5.924 1.00 0.00 C ATOM 888 CE2 PHE A 62 5.004 2.225 3.614 1.00 0.00 C ATOM 889 CZ PHE A 62 5.693 2.136 4.783 1.00 0.00 C ATOM 0 H PHE A 62 -0.122 5.238 3.994 1.00 0.00 H new ATOM 0 HA PHE A 62 2.153 6.112 5.363 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.325 3.867 5.639 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.231 3.598 3.910 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.473 3.695 6.802 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.186 2.927 2.656 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.711 2.583 6.853 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.424 1.815 2.707 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.660 1.655 4.805 1.00 0.00 H new ATOM 898 N ASN A 63 2.605 5.639 2.152 1.00 0.00 N ATOM 899 CA ASN A 63 3.523 5.877 1.052 1.00 0.00 C ATOM 900 C ASN A 63 3.857 7.368 0.986 1.00 0.00 C ATOM 901 O ASN A 63 5.024 7.741 0.870 1.00 0.00 O ATOM 902 CB ASN A 63 2.896 5.474 -0.284 1.00 0.00 C ATOM 903 CG ASN A 63 3.505 4.168 -0.803 1.00 0.00 C ATOM 904 OD1 ASN A 63 2.779 3.088 -0.527 1.00 0.00 O flip ATOM 905 ND2 ASN A 63 4.560 4.145 -1.412 1.00 0.00 N flip ATOM 0 H ASN A 63 1.685 5.297 1.873 1.00 0.00 H new ATOM 0 HA ASN A 63 4.419 5.281 1.225 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.819 5.355 -0.163 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.049 6.267 -1.016 1.00 0.00 H new ATOM 0 HD21 ASN A 63 5.066 5.013 -1.589 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.938 3.258 -1.745 1.00 0.00 H new ATOM 911 N ARG A 64 2.814 8.181 1.062 1.00 0.00 N ATOM 912 CA ARG A 64 2.984 9.623 1.013 1.00 0.00 C ATOM 913 C ARG A 64 4.023 10.071 2.042 1.00 0.00 C ATOM 914 O ARG A 64 4.919 10.852 1.725 1.00 0.00 O ATOM 915 CB ARG A 64 1.662 10.343 1.287 1.00 0.00 C ATOM 916 CG ARG A 64 0.588 9.918 0.284 1.00 0.00 C ATOM 917 CD ARG A 64 0.206 11.078 -0.636 1.00 0.00 C ATOM 918 NE ARG A 64 -1.264 11.252 -0.651 1.00 0.00 N ATOM 919 CZ ARG A 64 -2.095 10.544 -1.428 1.00 0.00 C ATOM 920 NH1 ARG A 64 -1.607 9.612 -2.257 1.00 0.00 N ATOM 921 NH2 ARG A 64 -3.415 10.768 -1.374 1.00 0.00 N ATOM 0 H ARG A 64 1.848 7.868 1.157 1.00 0.00 H new ATOM 0 HA ARG A 64 3.325 9.882 0.011 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.326 10.122 2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 64 1.812 11.421 1.229 1.00 0.00 H new ATOM 0 HG2 ARG A 64 0.953 9.082 -0.312 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.295 9.567 0.818 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.685 11.996 -0.295 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.568 10.886 -1.646 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.669 11.954 -0.032 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.602 9.441 -2.297 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -2.240 9.073 -2.848 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.787 11.477 -0.742 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -4.048 10.230 -1.965 1.00 0.00 H new ATOM 932 N ARG A 65 3.869 9.558 3.254 1.00 0.00 N ATOM 933 CA ARG A 65 4.783 9.896 4.331 1.00 0.00 C ATOM 934 C ARG A 65 6.228 9.634 3.903 1.00 0.00 C ATOM 935 O ARG A 65 7.061 10.540 3.929 1.00 0.00 O ATOM 936 CB ARG A 65 4.477 9.081 5.589 1.00 0.00 C ATOM 937 CG ARG A 65 3.664 9.904 6.591 1.00 0.00 C ATOM 938 CD ARG A 65 4.509 11.031 7.189 1.00 0.00 C ATOM 939 NE ARG A 65 5.297 10.520 8.332 1.00 0.00 N ATOM 940 CZ ARG A 65 6.528 10.003 8.224 1.00 0.00 C ATOM 941 NH1 ARG A 65 7.120 9.924 7.024 1.00 0.00 N ATOM 942 NH2 ARG A 65 7.169 9.564 9.317 1.00 0.00 N ATOM 0 H ARG A 65 3.125 8.911 3.514 1.00 0.00 H new ATOM 0 HA ARG A 65 4.653 10.955 4.556 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.924 8.181 5.318 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.409 8.755 6.051 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.789 10.324 6.096 1.00 0.00 H new ATOM 0 HG3 ARG A 65 3.299 9.256 7.388 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.176 11.439 6.430 1.00 0.00 H new ATOM 0 HD3 ARG A 65 3.864 11.846 7.517 1.00 0.00 H new ATOM 0 HE ARG A 65 4.877 10.564 9.260 1.00 0.00 H new ATOM 0 HH11 ARG A 65 6.633 10.258 6.192 1.00 0.00 H new ATOM 0 HH12 ARG A 65 8.057 9.530 6.943 1.00 0.00 H new ATOM 0 HH21 ARG A 65 6.719 9.624 10.231 1.00 0.00 H new ATOM 0 HH22 ARG A 65 8.106 9.170 9.235 1.00 0.00 H new