USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 THR OG1 : rot 180:sc= 0.00495 USER MOD Set 1.2: A 45 GLN : amide:sc= -0.042 K(o=-0.037,f=-1.9!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0489 X(o=-0.049,f=-0.26) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.16) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -1.44! USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN :FLIP amide:sc= -0.138 F(o=-0.85,f=-0.14) USER MOD Single : A 47 SER OG : rot 168:sc= -0.771 USER MOD Single : A 48 CYS SG : rot 21:sc= 1.05 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.66!) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 144:sc= 0.0796 USER MOD Single : A 60 MET CE :methyl 151:sc= -2.54 (180deg=-4.22!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.16 K(o=-0.16,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.750 -3.951 -1.536 1.00 0.00 N ATOM 151 CA PHE A 11 10.470 -4.084 -2.287 1.00 0.00 C ATOM 152 C PHE A 11 9.857 -5.461 -2.037 1.00 0.00 C ATOM 153 O PHE A 11 10.548 -6.459 -1.967 1.00 0.00 O ATOM 154 CB PHE A 11 10.832 -3.918 -3.767 1.00 0.00 C ATOM 155 CG PHE A 11 10.195 -2.662 -4.316 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.875 -2.338 -3.977 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.925 -1.826 -5.167 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.287 -1.178 -4.487 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.336 -0.663 -5.679 1.00 0.00 C ATOM 160 CZ PHE A 11 9.017 -0.338 -5.339 1.00 0.00 C ATOM 0 HA PHE A 11 9.737 -3.341 -1.972 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.915 -3.867 -3.882 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.492 -4.785 -4.333 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.312 -2.985 -3.321 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.942 -2.077 -5.429 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.270 -0.928 -4.225 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.899 -0.017 -6.336 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.563 0.559 -5.733 1.00 0.00 H new ATOM 170 N VAL A 12 8.561 -5.523 -1.904 1.00 0.00 N ATOM 171 CA VAL A 12 7.888 -6.832 -1.660 1.00 0.00 C ATOM 172 C VAL A 12 8.389 -7.885 -2.654 1.00 0.00 C ATOM 173 O VAL A 12 8.563 -7.613 -3.825 1.00 0.00 O ATOM 174 CB VAL A 12 6.399 -6.554 -1.882 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.881 -5.634 -0.775 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.196 -5.874 -3.243 1.00 0.00 C ATOM 0 H VAL A 12 7.935 -4.719 -1.954 1.00 0.00 H new ATOM 0 HA VAL A 12 8.091 -7.220 -0.662 1.00 0.00 H new ATOM 0 HB VAL A 12 5.851 -7.496 -1.862 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.821 -5.436 -0.933 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.020 -6.115 0.193 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.433 -4.694 -0.795 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.135 -5.678 -3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.746 -4.933 -3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.563 -6.527 -4.035 1.00 0.00 H new ATOM 186 N SER A 13 8.614 -9.089 -2.200 1.00 0.00 N ATOM 187 CA SER A 13 9.093 -10.153 -3.127 1.00 0.00 C ATOM 188 C SER A 13 8.070 -10.351 -4.248 1.00 0.00 C ATOM 189 O SER A 13 8.395 -10.792 -5.332 1.00 0.00 O ATOM 190 CB SER A 13 9.205 -11.411 -2.267 1.00 0.00 C ATOM 191 OG SER A 13 10.301 -11.271 -1.374 1.00 0.00 O ATOM 0 H SER A 13 8.487 -9.380 -1.231 1.00 0.00 H new ATOM 0 HA SER A 13 10.045 -9.905 -3.597 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.283 -11.567 -1.708 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.346 -12.287 -2.900 1.00 0.00 H new ATOM 0 HG SER A 13 10.376 -12.075 -0.819 1.00 0.00 H new ATOM 197 N LYS A 14 6.835 -10.015 -3.990 1.00 0.00 N ATOM 198 CA LYS A 14 5.782 -10.165 -5.032 1.00 0.00 C ATOM 199 C LYS A 14 4.537 -9.371 -4.622 1.00 0.00 C ATOM 200 O LYS A 14 4.608 -8.466 -3.815 1.00 0.00 O ATOM 201 CB LYS A 14 5.483 -11.663 -5.091 1.00 0.00 C ATOM 202 CG LYS A 14 5.019 -12.153 -3.719 1.00 0.00 C ATOM 203 CD LYS A 14 4.198 -13.434 -3.890 1.00 0.00 C ATOM 204 CE LYS A 14 4.003 -14.105 -2.529 1.00 0.00 C ATOM 205 NZ LYS A 14 2.629 -14.679 -2.579 1.00 0.00 N ATOM 0 H LYS A 14 6.510 -9.642 -3.098 1.00 0.00 H new ATOM 0 HA LYS A 14 6.097 -9.787 -6.005 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.713 -11.860 -5.837 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.374 -12.209 -5.400 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.880 -12.342 -3.077 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.419 -11.386 -3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.230 -13.201 -4.334 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.706 -14.115 -4.573 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.750 -14.881 -2.360 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.102 -13.386 -1.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.420 -15.157 -1.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.939 -13.916 -2.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.567 -15.365 -3.358 1.00 0.00 H new ATOM 219 N ARG A 15 3.400 -9.694 -5.172 1.00 0.00 N ATOM 220 CA ARG A 15 2.164 -8.944 -4.809 1.00 0.00 C ATOM 221 C ARG A 15 1.631 -9.414 -3.450 1.00 0.00 C ATOM 222 O ARG A 15 2.353 -9.969 -2.648 1.00 0.00 O ATOM 223 CB ARG A 15 1.166 -9.264 -5.923 1.00 0.00 C ATOM 224 CG ARG A 15 0.904 -10.770 -5.953 1.00 0.00 C ATOM 225 CD ARG A 15 1.565 -11.381 -7.192 1.00 0.00 C ATOM 226 NE ARG A 15 0.578 -12.372 -7.704 1.00 0.00 N ATOM 227 CZ ARG A 15 0.978 -13.560 -8.070 1.00 0.00 C ATOM 228 NH1 ARG A 15 1.885 -13.686 -9.001 1.00 0.00 N ATOM 229 NH2 ARG A 15 0.468 -14.622 -7.509 1.00 0.00 N ATOM 0 H ARG A 15 3.272 -10.441 -5.854 1.00 0.00 H new ATOM 0 HA ARG A 15 2.344 -7.873 -4.719 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.233 -8.725 -5.757 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.559 -8.933 -6.884 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.299 -11.236 -5.050 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.169 -10.963 -5.968 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.783 -10.619 -7.940 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.511 -11.860 -6.939 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.409 -12.123 -7.769 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.281 -12.856 -9.443 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.197 -14.614 -9.287 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.243 -14.524 -6.784 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.781 -15.550 -7.795 1.00 0.00 H new ATOM 243 N ILE A 16 0.371 -9.187 -3.187 1.00 0.00 N ATOM 244 CA ILE A 16 -0.210 -9.611 -1.872 1.00 0.00 C ATOM 245 C ILE A 16 -1.661 -10.061 -2.080 1.00 0.00 C ATOM 246 O ILE A 16 -2.246 -9.776 -3.102 1.00 0.00 O ATOM 247 CB ILE A 16 -0.177 -8.370 -0.945 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.879 -7.343 -1.409 1.00 0.00 C ATOM 249 CG2 ILE A 16 0.145 -8.824 0.481 1.00 0.00 C ATOM 250 CD1 ILE A 16 1.033 -6.219 -0.373 1.00 0.00 C ATOM 0 H ILE A 16 -0.282 -8.728 -3.822 1.00 0.00 H new ATOM 0 HA ILE A 16 0.352 -10.438 -1.438 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.153 -7.886 -0.982 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.837 -7.841 -1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.586 -6.921 -2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.171 -7.957 1.142 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.622 -9.519 0.823 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.116 -9.319 0.495 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.781 -5.506 -0.718 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.078 -5.709 -0.244 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.349 -6.643 0.580 1.00 0.00 H new ATOM 262 N PRO A 17 -2.207 -10.740 -1.100 1.00 0.00 N ATOM 263 CA PRO A 17 -3.602 -11.197 -1.181 1.00 0.00 C ATOM 264 C PRO A 17 -4.523 -10.129 -0.577 1.00 0.00 C ATOM 265 O PRO A 17 -4.491 -9.869 0.607 1.00 0.00 O ATOM 266 CB PRO A 17 -3.600 -12.467 -0.346 1.00 0.00 C ATOM 267 CG PRO A 17 -2.449 -12.326 0.606 1.00 0.00 C ATOM 268 CD PRO A 17 -1.596 -11.161 0.158 1.00 0.00 C ATOM 0 HA PRO A 17 -3.958 -11.371 -2.196 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.541 -12.583 0.192 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.482 -13.349 -0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.814 -12.161 1.620 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.859 -13.242 0.625 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.601 -10.356 0.893 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.557 -11.458 0.017 1.00 0.00 H new ATOM 276 N GLU A 18 -5.326 -9.497 -1.393 1.00 0.00 N ATOM 277 CA GLU A 18 -6.243 -8.424 -0.890 1.00 0.00 C ATOM 278 C GLU A 18 -6.930 -8.833 0.419 1.00 0.00 C ATOM 279 O GLU A 18 -7.129 -8.022 1.301 1.00 0.00 O ATOM 280 CB GLU A 18 -7.278 -8.245 -2.000 1.00 0.00 C ATOM 281 CG GLU A 18 -7.613 -6.761 -2.155 1.00 0.00 C ATOM 282 CD GLU A 18 -8.611 -6.347 -1.072 1.00 0.00 C ATOM 283 OE1 GLU A 18 -9.558 -7.085 -0.853 1.00 0.00 O ATOM 284 OE2 GLU A 18 -8.411 -5.301 -0.477 1.00 0.00 O ATOM 0 H GLU A 18 -5.388 -9.678 -2.395 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.699 -7.506 -0.669 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.891 -8.641 -2.939 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.180 -8.809 -1.764 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.706 -6.162 -2.076 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.034 -6.574 -3.143 1.00 0.00 H new ATOM 291 N ASN A 19 -7.301 -10.075 0.553 1.00 0.00 N ATOM 292 CA ASN A 19 -7.981 -10.517 1.808 1.00 0.00 C ATOM 293 C ASN A 19 -7.073 -10.287 3.021 1.00 0.00 C ATOM 294 O ASN A 19 -7.524 -10.273 4.149 1.00 0.00 O ATOM 295 CB ASN A 19 -8.243 -12.009 1.614 1.00 0.00 C ATOM 296 CG ASN A 19 -9.535 -12.398 2.332 1.00 0.00 C ATOM 297 OD1 ASN A 19 -10.560 -11.773 2.147 1.00 0.00 O ATOM 298 ND2 ASN A 19 -9.530 -13.413 3.152 1.00 0.00 N ATOM 0 H ASN A 19 -7.165 -10.803 -0.148 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.900 -9.960 1.992 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.321 -12.240 0.552 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.408 -12.590 2.006 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.386 -13.681 3.637 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.670 -13.938 3.308 1.00 0.00 H new ATOM 305 N ARG A 20 -5.799 -10.115 2.802 1.00 0.00 N ATOM 306 CA ARG A 20 -4.867 -9.898 3.942 1.00 0.00 C ATOM 307 C ARG A 20 -4.500 -8.420 4.066 1.00 0.00 C ATOM 308 O ARG A 20 -4.322 -7.902 5.151 1.00 0.00 O ATOM 309 CB ARG A 20 -3.632 -10.720 3.584 1.00 0.00 C ATOM 310 CG ARG A 20 -3.949 -12.205 3.745 1.00 0.00 C ATOM 311 CD ARG A 20 -2.666 -12.967 4.082 1.00 0.00 C ATOM 312 NE ARG A 20 -2.942 -14.376 3.697 1.00 0.00 N ATOM 313 CZ ARG A 20 -1.973 -15.248 3.667 1.00 0.00 C ATOM 314 NH1 ARG A 20 -1.221 -15.424 4.718 1.00 0.00 N ATOM 315 NH2 ARG A 20 -1.753 -15.943 2.583 1.00 0.00 N ATOM 0 H ARG A 20 -5.363 -10.115 1.880 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.306 -10.191 4.896 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.327 -10.511 2.559 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.797 -10.443 4.228 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.687 -12.347 4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.386 -12.596 2.826 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.814 -12.567 3.532 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.427 -12.887 5.142 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.891 -14.661 3.456 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.391 -14.879 5.564 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.463 -16.106 4.694 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.339 -15.804 1.760 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.995 -16.625 2.560 1.00 0.00 H new ATOM 329 N VAL A 21 -4.378 -7.741 2.966 1.00 0.00 N ATOM 330 CA VAL A 21 -4.010 -6.295 3.017 1.00 0.00 C ATOM 331 C VAL A 21 -5.160 -5.467 3.596 1.00 0.00 C ATOM 332 O VAL A 21 -6.316 -5.811 3.457 1.00 0.00 O ATOM 333 CB VAL A 21 -3.756 -5.897 1.566 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.262 -4.451 1.521 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.700 -6.822 0.954 1.00 0.00 C ATOM 0 H VAL A 21 -4.516 -8.121 2.029 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.141 -6.121 3.651 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.681 -5.986 0.996 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.079 -4.161 0.486 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.017 -3.795 1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.337 -4.365 2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.521 -6.535 -0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.772 -6.738 1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.054 -7.852 0.989 1.00 0.00 H new ATOM 345 N VAL A 22 -4.852 -4.374 4.245 1.00 0.00 N ATOM 346 CA VAL A 22 -5.927 -3.528 4.824 1.00 0.00 C ATOM 347 C VAL A 22 -5.852 -2.105 4.277 1.00 0.00 C ATOM 348 O VAL A 22 -6.860 -1.471 4.036 1.00 0.00 O ATOM 349 CB VAL A 22 -5.678 -3.515 6.333 1.00 0.00 C ATOM 350 CG1 VAL A 22 -6.014 -4.878 6.918 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.213 -3.185 6.639 1.00 0.00 C ATOM 0 H VAL A 22 -3.902 -4.034 4.397 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.913 -3.919 4.573 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.313 -2.750 6.779 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.836 -4.866 7.993 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.062 -5.108 6.726 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.385 -5.638 6.454 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.059 -3.181 7.718 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.568 -3.936 6.183 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.969 -2.203 6.234 1.00 0.00 H new ATOM 361 N SER A 23 -4.670 -1.587 4.098 1.00 0.00 N ATOM 362 CA SER A 23 -4.546 -0.195 3.588 1.00 0.00 C ATOM 363 C SER A 23 -3.080 0.159 3.330 1.00 0.00 C ATOM 364 O SER A 23 -2.193 -0.243 4.057 1.00 0.00 O ATOM 365 CB SER A 23 -5.111 0.668 4.709 1.00 0.00 C ATOM 366 OG SER A 23 -4.975 2.040 4.366 1.00 0.00 O ATOM 0 H SER A 23 -3.788 -2.065 4.282 1.00 0.00 H new ATOM 0 HA SER A 23 -5.069 -0.052 2.643 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.161 0.426 4.875 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.585 0.462 5.641 1.00 0.00 H new ATOM 0 HG SER A 23 -5.340 2.595 5.086 1.00 0.00 H new ATOM 372 N TYR A 24 -2.824 0.890 2.284 1.00 0.00 N ATOM 373 CA TYR A 24 -1.422 1.255 1.947 1.00 0.00 C ATOM 374 C TYR A 24 -1.005 2.612 2.532 1.00 0.00 C ATOM 375 O TYR A 24 -1.527 3.075 3.528 1.00 0.00 O ATOM 376 CB TYR A 24 -1.401 1.287 0.412 1.00 0.00 C ATOM 377 CG TYR A 24 -2.038 2.560 -0.148 1.00 0.00 C ATOM 378 CD1 TYR A 24 -2.966 3.314 0.597 1.00 0.00 C ATOM 379 CD2 TYR A 24 -1.686 2.985 -1.435 1.00 0.00 C ATOM 380 CE1 TYR A 24 -3.530 4.474 0.054 1.00 0.00 C ATOM 381 CE2 TYR A 24 -2.250 4.148 -1.975 1.00 0.00 C ATOM 382 CZ TYR A 24 -3.172 4.890 -1.233 1.00 0.00 C ATOM 383 OH TYR A 24 -3.726 6.035 -1.767 1.00 0.00 O ATOM 0 H TYR A 24 -3.530 1.253 1.644 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.713 0.544 2.370 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.371 1.214 0.063 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.931 0.417 0.025 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.243 2.996 1.591 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.976 2.413 -2.014 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.242 5.048 0.629 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.971 4.472 -2.967 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.369 6.182 -2.668 1.00 0.00 H new ATOM 393 N GLN A 25 -0.060 3.245 1.889 1.00 0.00 N ATOM 394 CA GLN A 25 0.436 4.573 2.338 1.00 0.00 C ATOM 395 C GLN A 25 1.512 5.040 1.357 1.00 0.00 C ATOM 396 O GLN A 25 2.583 4.469 1.281 1.00 0.00 O ATOM 397 CB GLN A 25 1.028 4.339 3.729 1.00 0.00 C ATOM 398 CG GLN A 25 1.690 5.628 4.220 1.00 0.00 C ATOM 399 CD GLN A 25 0.647 6.744 4.286 1.00 0.00 C ATOM 400 OE1 GLN A 25 0.585 7.586 3.414 1.00 0.00 O ATOM 401 NE2 GLN A 25 -0.182 6.787 5.294 1.00 0.00 N ATOM 0 H GLN A 25 0.398 2.886 1.051 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.343 5.335 2.373 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.246 4.031 4.423 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.759 3.531 3.695 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.132 5.470 5.204 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.500 5.912 3.548 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.131 6.080 6.027 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.881 7.528 5.348 1.00 0.00 H new ATOM 410 N LEU A 26 1.229 6.050 0.581 1.00 0.00 N ATOM 411 CA LEU A 26 2.235 6.520 -0.415 1.00 0.00 C ATOM 412 C LEU A 26 3.324 7.363 0.247 1.00 0.00 C ATOM 413 O LEU A 26 3.054 8.284 0.992 1.00 0.00 O ATOM 414 CB LEU A 26 1.438 7.356 -1.418 1.00 0.00 C ATOM 415 CG LEU A 26 0.823 6.436 -2.476 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.010 7.268 -3.468 1.00 0.00 C ATOM 417 CD2 LEU A 26 1.938 5.700 -3.221 1.00 0.00 C ATOM 0 H LEU A 26 0.350 6.568 0.592 1.00 0.00 H new ATOM 0 HA LEU A 26 2.750 5.685 -0.890 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.654 7.911 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.088 8.090 -1.893 1.00 0.00 H new ATOM 0 HG LEU A 26 0.169 5.711 -1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.427 6.612 -4.221 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.785 7.792 -2.938 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.662 7.994 -3.954 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.501 5.045 -3.975 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.592 6.425 -3.706 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.517 5.105 -2.514 1.00 0.00 H new ATOM 429 N SER A 27 4.561 7.046 -0.032 1.00 0.00 N ATOM 430 CA SER A 27 5.688 7.816 0.563 1.00 0.00 C ATOM 431 C SER A 27 6.381 8.654 -0.516 1.00 0.00 C ATOM 432 O SER A 27 6.179 8.450 -1.696 1.00 0.00 O ATOM 433 CB SER A 27 6.644 6.756 1.110 1.00 0.00 C ATOM 434 OG SER A 27 7.241 7.236 2.308 1.00 0.00 O ATOM 0 H SER A 27 4.838 6.283 -0.649 1.00 0.00 H new ATOM 0 HA SER A 27 5.355 8.506 1.338 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.105 5.829 1.305 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.413 6.528 0.372 1.00 0.00 H new ATOM 0 HG SER A 27 7.853 6.558 2.663 1.00 0.00 H new ATOM 561 N GLY A 36 8.041 4.137 -3.933 1.00 0.00 N ATOM 562 CA GLY A 36 7.109 2.974 -3.952 1.00 0.00 C ATOM 563 C GLY A 36 6.040 3.177 -2.881 1.00 0.00 C ATOM 564 O GLY A 36 6.141 4.064 -2.056 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.645 2.879 -4.934 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.656 2.050 -3.767 1.00 0.00 H new ATOM 568 N VAL A 37 5.017 2.368 -2.874 1.00 0.00 N ATOM 569 CA VAL A 37 3.957 2.538 -1.842 1.00 0.00 C ATOM 570 C VAL A 37 4.211 1.559 -0.692 1.00 0.00 C ATOM 571 O VAL A 37 5.092 0.730 -0.762 1.00 0.00 O ATOM 572 CB VAL A 37 2.637 2.202 -2.542 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.471 2.689 -1.679 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.566 2.894 -3.910 1.00 0.00 C ATOM 0 H VAL A 37 4.870 1.603 -3.532 1.00 0.00 H new ATOM 0 HA VAL A 37 3.941 3.546 -1.428 1.00 0.00 H new ATOM 0 HB VAL A 37 2.578 1.123 -2.684 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.529 2.452 -2.173 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.506 2.195 -0.708 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.547 3.767 -1.540 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.622 2.645 -4.395 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.631 3.974 -3.775 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.394 2.555 -4.533 1.00 0.00 H new ATOM 584 N ILE A 38 3.445 1.639 0.361 1.00 0.00 N ATOM 585 CA ILE A 38 3.649 0.692 1.494 1.00 0.00 C ATOM 586 C ILE A 38 2.313 0.061 1.884 1.00 0.00 C ATOM 587 O ILE A 38 1.395 0.739 2.296 1.00 0.00 O ATOM 588 CB ILE A 38 4.210 1.538 2.639 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.637 1.972 2.298 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.230 0.709 3.927 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.596 3.249 1.458 1.00 0.00 C ATOM 0 H ILE A 38 2.691 2.315 0.486 1.00 0.00 H new ATOM 0 HA ILE A 38 4.326 -0.123 1.238 1.00 0.00 H new ATOM 0 HB ILE A 38 3.582 2.417 2.780 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.204 2.144 3.213 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.148 1.180 1.750 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.630 1.312 4.742 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.216 0.394 4.173 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.859 -0.170 3.784 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.613 3.558 1.215 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.044 3.061 0.537 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.102 4.040 2.022 1.00 0.00 H new ATOM 603 N PHE A 39 2.199 -1.231 1.760 1.00 0.00 N ATOM 604 CA PHE A 39 0.920 -1.894 2.126 1.00 0.00 C ATOM 605 C PHE A 39 1.077 -2.675 3.429 1.00 0.00 C ATOM 606 O PHE A 39 2.103 -3.268 3.691 1.00 0.00 O ATOM 607 CB PHE A 39 0.616 -2.844 0.973 1.00 0.00 C ATOM 608 CG PHE A 39 0.041 -2.061 -0.177 1.00 0.00 C ATOM 609 CD1 PHE A 39 0.877 -1.267 -0.968 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.329 -2.129 -0.454 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.342 -0.541 -2.037 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.863 -1.403 -1.523 1.00 0.00 C ATOM 613 CZ PHE A 39 -1.027 -0.609 -2.314 1.00 0.00 C ATOM 0 H PHE A 39 2.933 -1.853 1.422 1.00 0.00 H new ATOM 0 HA PHE A 39 0.119 -1.172 2.283 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.525 -3.357 0.660 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.089 -3.611 1.294 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.934 -1.214 -0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.974 -2.742 0.158 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.987 0.073 -2.649 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.920 -1.455 -1.738 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.439 -0.048 -3.140 1.00 0.00 H new ATOM 623 N THR A 40 0.063 -2.683 4.247 1.00 0.00 N ATOM 624 CA THR A 40 0.148 -3.430 5.526 1.00 0.00 C ATOM 625 C THR A 40 -0.847 -4.590 5.523 1.00 0.00 C ATOM 626 O THR A 40 -1.917 -4.502 4.960 1.00 0.00 O ATOM 627 CB THR A 40 -0.215 -2.415 6.615 1.00 0.00 C ATOM 628 OG1 THR A 40 0.824 -1.455 6.732 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.400 -3.135 7.956 1.00 0.00 C ATOM 0 H THR A 40 -0.822 -2.203 4.082 1.00 0.00 H new ATOM 0 HA THR A 40 1.138 -3.856 5.687 1.00 0.00 H new ATOM 0 HB THR A 40 -1.145 -1.915 6.345 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.592 -0.805 7.427 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.658 -2.408 8.727 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.200 -3.869 7.867 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.527 -3.640 8.229 1.00 0.00 H new ATOM 637 N THR A 41 -0.500 -5.670 6.159 1.00 0.00 N ATOM 638 CA THR A 41 -1.428 -6.830 6.209 1.00 0.00 C ATOM 639 C THR A 41 -2.311 -6.730 7.457 1.00 0.00 C ATOM 640 O THR A 41 -1.969 -6.070 8.419 1.00 0.00 O ATOM 641 CB THR A 41 -0.531 -8.064 6.287 1.00 0.00 C ATOM 642 OG1 THR A 41 0.703 -7.803 5.633 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.225 -9.245 5.611 1.00 0.00 C ATOM 0 H THR A 41 0.386 -5.800 6.647 1.00 0.00 H new ATOM 0 HA THR A 41 -2.089 -6.869 5.343 1.00 0.00 H new ATOM 0 HB THR A 41 -0.341 -8.304 7.333 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.276 -8.596 5.687 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.584 -10.125 5.667 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.168 -9.451 6.117 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.419 -9.004 4.566 1.00 0.00 H new ATOM 651 N LYS A 42 -3.446 -7.377 7.456 1.00 0.00 N ATOM 652 CA LYS A 42 -4.339 -7.309 8.649 1.00 0.00 C ATOM 653 C LYS A 42 -3.660 -7.967 9.853 1.00 0.00 C ATOM 654 O LYS A 42 -3.940 -7.643 10.990 1.00 0.00 O ATOM 655 CB LYS A 42 -5.606 -8.072 8.251 1.00 0.00 C ATOM 656 CG LYS A 42 -5.279 -9.549 8.013 1.00 0.00 C ATOM 657 CD LYS A 42 -6.577 -10.359 8.005 1.00 0.00 C ATOM 658 CE LYS A 42 -6.378 -11.641 7.194 1.00 0.00 C ATOM 659 NZ LYS A 42 -7.335 -12.620 7.784 1.00 0.00 N ATOM 0 H LYS A 42 -3.792 -7.947 6.684 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.566 -6.282 8.937 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.357 -7.980 9.036 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.034 -7.636 7.348 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.756 -9.669 7.064 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.612 -9.916 8.793 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.870 -10.604 9.026 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.384 -9.766 7.575 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.584 -11.476 6.136 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.351 -11.999 7.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.259 -13.527 7.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.110 -12.762 8.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.305 -12.255 7.694 1.00 0.00 H new ATOM 673 N LYS A 43 -2.766 -8.887 9.612 1.00 0.00 N ATOM 674 CA LYS A 43 -2.066 -9.562 10.740 1.00 0.00 C ATOM 675 C LYS A 43 -1.221 -8.547 11.508 1.00 0.00 C ATOM 676 O LYS A 43 -1.488 -8.236 12.653 1.00 0.00 O ATOM 677 CB LYS A 43 -1.174 -10.615 10.084 1.00 0.00 C ATOM 678 CG LYS A 43 -1.687 -12.011 10.440 1.00 0.00 C ATOM 679 CD LYS A 43 -0.638 -13.057 10.049 1.00 0.00 C ATOM 680 CE LYS A 43 -1.046 -14.422 10.605 1.00 0.00 C ATOM 681 NZ LYS A 43 0.208 -15.001 11.162 1.00 0.00 N ATOM 0 H LYS A 43 -2.490 -9.200 8.681 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.760 -10.008 11.452 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.171 -10.482 9.002 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.145 -10.497 10.422 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.896 -12.072 11.508 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.624 -12.209 9.920 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.546 -13.107 8.964 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.339 -12.771 10.439 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.811 -14.322 11.375 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.462 -15.058 9.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.009 -15.940 11.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.915 -15.091 10.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.577 -14.377 11.908 1.00 0.00 H new ATOM 695 N GLY A 44 -0.206 -8.027 10.883 1.00 0.00 N ATOM 696 CA GLY A 44 0.663 -7.029 11.565 1.00 0.00 C ATOM 697 C GLY A 44 1.962 -6.859 10.776 1.00 0.00 C ATOM 698 O GLY A 44 3.030 -6.731 11.342 1.00 0.00 O ATOM 0 H GLY A 44 0.062 -8.250 9.924 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.145 -6.073 11.643 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.883 -7.357 12.581 1.00 0.00 H new ATOM 702 N GLN A 45 1.882 -6.851 9.474 1.00 0.00 N ATOM 703 CA GLN A 45 3.117 -6.686 8.654 1.00 0.00 C ATOM 704 C GLN A 45 3.031 -5.397 7.834 1.00 0.00 C ATOM 705 O GLN A 45 1.994 -4.768 7.755 1.00 0.00 O ATOM 706 CB GLN A 45 3.150 -7.908 7.735 1.00 0.00 C ATOM 707 CG GLN A 45 4.404 -8.733 8.028 1.00 0.00 C ATOM 708 CD GLN A 45 4.290 -10.096 7.344 1.00 0.00 C ATOM 709 OE1 GLN A 45 3.253 -10.438 6.811 1.00 0.00 O ATOM 710 NE2 GLN A 45 5.323 -10.896 7.334 1.00 0.00 N ATOM 0 H GLN A 45 1.017 -6.951 8.943 1.00 0.00 H new ATOM 0 HA GLN A 45 4.016 -6.616 9.266 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.258 -8.516 7.888 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.145 -7.592 6.692 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.289 -8.208 7.670 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.523 -8.863 9.104 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.194 -10.610 7.781 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.258 -11.807 6.879 1.00 0.00 H new ATOM 719 N GLN A 46 4.112 -4.995 7.223 1.00 0.00 N ATOM 720 CA GLN A 46 4.087 -3.747 6.411 1.00 0.00 C ATOM 721 C GLN A 46 5.245 -3.748 5.409 1.00 0.00 C ATOM 722 O GLN A 46 6.376 -3.468 5.753 1.00 0.00 O ATOM 723 CB GLN A 46 4.256 -2.612 7.423 1.00 0.00 C ATOM 724 CG GLN A 46 3.952 -1.274 6.747 1.00 0.00 C ATOM 725 CD GLN A 46 4.914 -0.206 7.273 1.00 0.00 C ATOM 726 OE1 GLN A 46 5.897 0.197 6.516 1.00 0.00 O flip ATOM 727 NE2 GLN A 46 4.767 0.266 8.382 1.00 0.00 N flip ATOM 0 H GLN A 46 5.010 -5.477 7.251 1.00 0.00 H new ATOM 0 HA GLN A 46 3.167 -3.646 5.836 1.00 0.00 H new ATOM 0 HB2 GLN A 46 3.587 -2.764 8.270 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.273 -2.610 7.816 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.053 -1.369 5.666 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.921 -0.980 6.946 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.998 -0.050 8.973 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.413 0.978 8.723 1.00 0.00 H new ATOM 736 N SER A 47 4.971 -4.062 4.172 1.00 0.00 N ATOM 737 CA SER A 47 6.058 -4.082 3.152 1.00 0.00 C ATOM 738 C SER A 47 5.842 -2.966 2.126 1.00 0.00 C ATOM 739 O SER A 47 4.780 -2.380 2.047 1.00 0.00 O ATOM 740 CB SER A 47 5.949 -5.451 2.484 1.00 0.00 C ATOM 741 OG SER A 47 7.231 -5.850 2.017 1.00 0.00 O ATOM 0 H SER A 47 4.043 -4.305 3.824 1.00 0.00 H new ATOM 0 HA SER A 47 7.041 -3.921 3.594 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.563 -6.184 3.192 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.244 -5.408 1.654 1.00 0.00 H new ATOM 0 HG SER A 47 7.207 -6.797 1.765 1.00 0.00 H new ATOM 747 N CYS A 48 6.839 -2.672 1.338 1.00 0.00 N ATOM 748 CA CYS A 48 6.689 -1.596 0.319 1.00 0.00 C ATOM 749 C CYS A 48 6.115 -2.175 -0.978 1.00 0.00 C ATOM 750 O CYS A 48 6.694 -3.056 -1.583 1.00 0.00 O ATOM 751 CB CYS A 48 8.106 -1.069 0.091 1.00 0.00 C ATOM 752 SG CYS A 48 8.068 0.240 -1.159 1.00 0.00 S ATOM 0 H CYS A 48 7.750 -3.130 1.356 1.00 0.00 H new ATOM 0 HA CYS A 48 6.009 -0.809 0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.517 -0.684 1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.759 -1.879 -0.235 1.00 0.00 H new ATOM 0 HG CYS A 48 6.864 0.723 -1.245 1.00 0.00 H new ATOM 757 N GLY A 49 4.986 -1.684 -1.413 1.00 0.00 N ATOM 758 CA GLY A 49 4.388 -2.206 -2.669 1.00 0.00 C ATOM 759 C GLY A 49 4.920 -1.405 -3.849 1.00 0.00 C ATOM 760 O GLY A 49 5.099 -0.206 -3.772 1.00 0.00 O ATOM 0 H GLY A 49 4.455 -0.945 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.633 -3.261 -2.791 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.301 -2.134 -2.626 1.00 0.00 H new ATOM 764 N ASP A 50 5.163 -2.059 -4.940 1.00 0.00 N ATOM 765 CA ASP A 50 5.677 -1.342 -6.138 1.00 0.00 C ATOM 766 C ASP A 50 4.487 -0.832 -6.965 1.00 0.00 C ATOM 767 O ASP A 50 3.589 -1.590 -7.275 1.00 0.00 O ATOM 768 CB ASP A 50 6.492 -2.393 -6.903 1.00 0.00 C ATOM 769 CG ASP A 50 6.839 -1.873 -8.301 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.726 -0.677 -8.512 1.00 0.00 O ATOM 771 OD2 ASP A 50 7.214 -2.679 -9.137 1.00 0.00 O ATOM 0 H ASP A 50 5.029 -3.063 -5.059 1.00 0.00 H new ATOM 0 HA ASP A 50 6.290 -0.473 -5.897 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.406 -2.625 -6.356 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.923 -3.319 -6.982 1.00 0.00 H new ATOM 776 N PRO A 51 4.507 0.438 -7.288 1.00 0.00 N ATOM 777 CA PRO A 51 3.396 1.033 -8.073 1.00 0.00 C ATOM 778 C PRO A 51 3.351 0.432 -9.478 1.00 0.00 C ATOM 779 O PRO A 51 2.341 0.479 -10.149 1.00 0.00 O ATOM 780 CB PRO A 51 3.734 2.522 -8.106 1.00 0.00 C ATOM 781 CG PRO A 51 5.210 2.580 -7.891 1.00 0.00 C ATOM 782 CD PRO A 51 5.543 1.433 -6.975 1.00 0.00 C ATOM 0 HA PRO A 51 2.413 0.844 -7.642 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.455 2.970 -9.059 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.199 3.067 -7.328 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.745 2.492 -8.836 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.502 3.531 -7.447 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.544 1.045 -7.164 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.510 1.732 -5.927 1.00 0.00 H new ATOM 790 N LYS A 52 4.431 -0.148 -9.922 1.00 0.00 N ATOM 791 CA LYS A 52 4.430 -0.766 -11.277 1.00 0.00 C ATOM 792 C LYS A 52 3.578 -2.038 -11.258 1.00 0.00 C ATOM 793 O LYS A 52 3.095 -2.490 -12.276 1.00 0.00 O ATOM 794 CB LYS A 52 5.894 -1.097 -11.568 1.00 0.00 C ATOM 795 CG LYS A 52 6.424 -0.156 -12.651 1.00 0.00 C ATOM 796 CD LYS A 52 7.162 -0.967 -13.717 1.00 0.00 C ATOM 797 CE LYS A 52 8.144 -0.059 -14.462 1.00 0.00 C ATOM 798 NZ LYS A 52 8.907 -0.971 -15.357 1.00 0.00 N ATOM 0 H LYS A 52 5.309 -0.221 -9.409 1.00 0.00 H new ATOM 0 HA LYS A 52 4.012 -0.108 -12.039 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.488 -0.995 -10.660 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.986 -2.133 -11.895 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.600 0.395 -13.104 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.095 0.581 -12.210 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.697 -1.796 -13.253 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.448 -1.401 -14.418 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.619 0.706 -15.033 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.806 0.459 -13.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.602 -0.421 -15.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.402 -1.685 -14.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.251 -1.445 -16.010 1.00 0.00 H new ATOM 812 N GLN A 53 3.386 -2.616 -10.100 1.00 0.00 N ATOM 813 CA GLN A 53 2.560 -3.853 -10.010 1.00 0.00 C ATOM 814 C GLN A 53 1.074 -3.499 -10.124 1.00 0.00 C ATOM 815 O GLN A 53 0.686 -2.358 -9.966 1.00 0.00 O ATOM 816 CB GLN A 53 2.872 -4.441 -8.636 1.00 0.00 C ATOM 817 CG GLN A 53 4.330 -4.904 -8.598 1.00 0.00 C ATOM 818 CD GLN A 53 4.405 -6.387 -8.967 1.00 0.00 C ATOM 819 OE1 GLN A 53 3.559 -7.166 -8.575 1.00 0.00 O ATOM 820 NE2 GLN A 53 5.391 -6.811 -9.710 1.00 0.00 N ATOM 0 H GLN A 53 3.766 -2.283 -9.214 1.00 0.00 H new ATOM 0 HA GLN A 53 2.781 -4.560 -10.810 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.696 -3.695 -7.861 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.207 -5.280 -8.428 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.928 -4.315 -9.293 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.748 -4.744 -7.604 1.00 0.00 H new ATOM 0 HE21 GLN A 53 6.100 -6.156 -10.038 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.452 -7.797 -9.962 1.00 0.00 H new ATOM 829 N GLU A 54 0.244 -4.462 -10.415 1.00 0.00 N ATOM 830 CA GLU A 54 -1.212 -4.172 -10.562 1.00 0.00 C ATOM 831 C GLU A 54 -1.970 -4.347 -9.240 1.00 0.00 C ATOM 832 O GLU A 54 -3.120 -3.961 -9.138 1.00 0.00 O ATOM 833 CB GLU A 54 -1.710 -5.176 -11.599 1.00 0.00 C ATOM 834 CG GLU A 54 -1.660 -4.539 -12.990 1.00 0.00 C ATOM 835 CD GLU A 54 -0.346 -4.914 -13.677 1.00 0.00 C ATOM 836 OE1 GLU A 54 -0.074 -6.097 -13.786 1.00 0.00 O ATOM 837 OE2 GLU A 54 0.366 -4.010 -14.082 1.00 0.00 O ATOM 0 H GLU A 54 0.509 -5.436 -10.557 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.379 -3.138 -10.863 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.094 -6.075 -11.576 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.729 -5.483 -11.364 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.505 -4.880 -13.588 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.743 -3.455 -12.908 1.00 0.00 H new ATOM 844 N TRP A 55 -1.367 -4.912 -8.220 1.00 0.00 N ATOM 845 CA TRP A 55 -2.117 -5.069 -6.945 1.00 0.00 C ATOM 846 C TRP A 55 -2.077 -3.760 -6.167 1.00 0.00 C ATOM 847 O TRP A 55 -3.021 -3.420 -5.477 1.00 0.00 O ATOM 848 CB TRP A 55 -1.482 -6.241 -6.195 1.00 0.00 C ATOM 849 CG TRP A 55 -0.040 -6.004 -5.902 1.00 0.00 C ATOM 850 CD1 TRP A 55 0.990 -6.367 -6.699 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.550 -5.400 -4.720 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.176 -6.016 -6.079 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.954 -5.422 -4.861 1.00 0.00 C ATOM 854 CE3 TRP A 55 0.010 -4.840 -3.554 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.792 -4.913 -3.880 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.854 -4.322 -2.560 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.244 -4.361 -2.722 1.00 0.00 C ATOM 0 H TRP A 55 -0.409 -5.262 -8.218 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.172 -5.291 -7.106 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.019 -6.407 -5.261 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.586 -7.150 -6.788 1.00 0.00 H new ATOM 0 HD1 TRP A 55 0.902 -6.851 -7.660 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.101 -6.178 -6.477 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.061 -4.807 -3.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.863 -4.944 -4.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.429 -3.891 -1.665 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.890 -3.965 -1.953 1.00 0.00 H new ATOM 868 N VAL A 56 -1.041 -2.972 -6.321 1.00 0.00 N ATOM 869 CA VAL A 56 -1.053 -1.654 -5.635 1.00 0.00 C ATOM 870 C VAL A 56 -2.117 -0.830 -6.343 1.00 0.00 C ATOM 871 O VAL A 56 -3.050 -0.353 -5.747 1.00 0.00 O ATOM 872 CB VAL A 56 0.326 -1.013 -5.826 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.293 0.410 -5.253 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.389 -1.822 -5.086 1.00 0.00 C ATOM 0 H VAL A 56 -0.212 -3.180 -6.877 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.264 -1.728 -4.568 1.00 0.00 H new ATOM 0 HB VAL A 56 0.569 -0.991 -6.888 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.269 0.877 -5.383 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.462 0.996 -5.777 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.049 0.369 -4.192 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.365 -1.357 -5.229 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.152 -1.848 -4.022 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.411 -2.839 -5.478 1.00 0.00 H new ATOM 884 N GLN A 57 -1.996 -0.709 -7.638 1.00 0.00 N ATOM 885 CA GLN A 57 -3.015 0.041 -8.420 1.00 0.00 C ATOM 886 C GLN A 57 -4.404 -0.525 -8.116 1.00 0.00 C ATOM 887 O GLN A 57 -5.355 0.204 -7.912 1.00 0.00 O ATOM 888 CB GLN A 57 -2.642 -0.208 -9.887 1.00 0.00 C ATOM 889 CG GLN A 57 -2.648 1.117 -10.650 1.00 0.00 C ATOM 890 CD GLN A 57 -3.502 0.977 -11.911 1.00 0.00 C ATOM 891 OE1 GLN A 57 -4.697 1.187 -11.875 1.00 0.00 O ATOM 892 NE2 GLN A 57 -2.933 0.626 -13.032 1.00 0.00 N ATOM 0 H GLN A 57 -1.231 -1.100 -8.188 1.00 0.00 H new ATOM 0 HA GLN A 57 -3.036 1.104 -8.182 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.657 -0.670 -9.949 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.349 -0.903 -10.340 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.043 1.911 -10.017 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.630 1.399 -10.917 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -1.929 0.450 -13.061 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.493 0.528 -13.879 1.00 0.00 H new ATOM 901 N ARG A 58 -4.520 -1.826 -8.070 1.00 0.00 N ATOM 902 CA ARG A 58 -5.838 -2.449 -7.762 1.00 0.00 C ATOM 903 C ARG A 58 -6.301 -1.997 -6.377 1.00 0.00 C ATOM 904 O ARG A 58 -7.322 -1.354 -6.231 1.00 0.00 O ATOM 905 CB ARG A 58 -5.573 -3.958 -7.780 1.00 0.00 C ATOM 906 CG ARG A 58 -6.829 -4.704 -7.324 1.00 0.00 C ATOM 907 CD ARG A 58 -6.536 -6.205 -7.262 1.00 0.00 C ATOM 908 NE ARG A 58 -7.658 -6.847 -8.000 1.00 0.00 N ATOM 909 CZ ARG A 58 -7.672 -8.140 -8.172 1.00 0.00 C ATOM 910 NH1 ARG A 58 -7.464 -8.935 -7.159 1.00 0.00 N ATOM 911 NH2 ARG A 58 -7.893 -8.639 -9.357 1.00 0.00 N ATOM 0 H ARG A 58 -3.757 -2.484 -8.233 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.617 -2.169 -8.472 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.293 -4.276 -8.784 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.736 -4.199 -7.124 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.144 -4.343 -6.345 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.650 -4.511 -8.014 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.576 -6.439 -7.722 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.490 -6.556 -6.231 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.417 -6.275 -8.372 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -7.290 -8.546 -6.232 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.475 -9.946 -7.294 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -8.055 -8.018 -10.150 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.904 -9.650 -9.491 1.00 0.00 H new ATOM 925 N TYR A 59 -5.546 -2.313 -5.359 1.00 0.00 N ATOM 926 CA TYR A 59 -5.935 -1.884 -3.985 1.00 0.00 C ATOM 927 C TYR A 59 -6.103 -0.364 -3.961 1.00 0.00 C ATOM 928 O TYR A 59 -6.999 0.172 -3.339 1.00 0.00 O ATOM 929 CB TYR A 59 -4.758 -2.291 -3.086 1.00 0.00 C ATOM 930 CG TYR A 59 -4.483 -3.788 -3.144 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.313 -4.665 -3.866 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.377 -4.302 -2.448 1.00 0.00 C ATOM 933 CE1 TYR A 59 -5.032 -6.036 -3.887 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.103 -5.674 -2.468 1.00 0.00 C ATOM 935 CZ TYR A 59 -3.931 -6.539 -3.189 1.00 0.00 C ATOM 936 OH TYR A 59 -3.667 -7.887 -3.210 1.00 0.00 O ATOM 0 H TYR A 59 -4.680 -2.848 -5.419 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.872 -2.335 -3.658 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.864 -1.747 -3.391 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.972 -2.002 -2.057 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.167 -4.280 -4.404 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.734 -3.634 -1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.668 -6.707 -4.445 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.253 -6.064 -1.927 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.698 -8.030 -3.220 1.00 0.00 H new ATOM 946 N MET A 60 -5.236 0.321 -4.647 1.00 0.00 N ATOM 947 CA MET A 60 -5.303 1.808 -4.700 1.00 0.00 C ATOM 948 C MET A 60 -6.611 2.248 -5.357 1.00 0.00 C ATOM 949 O MET A 60 -7.185 3.260 -5.002 1.00 0.00 O ATOM 950 CB MET A 60 -4.100 2.210 -5.546 1.00 0.00 C ATOM 951 CG MET A 60 -2.854 2.213 -4.656 1.00 0.00 C ATOM 952 SD MET A 60 -1.502 3.034 -5.521 1.00 0.00 S ATOM 953 CE MET A 60 -2.216 4.687 -5.446 1.00 0.00 C ATOM 0 H MET A 60 -4.472 -0.091 -5.182 1.00 0.00 H new ATOM 0 HA MET A 60 -5.280 2.272 -3.714 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.971 1.514 -6.375 1.00 0.00 H new ATOM 0 HB3 MET A 60 -4.256 3.197 -5.981 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.065 2.726 -3.718 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.571 1.191 -4.404 1.00 0.00 H new ATOM 0 HE1 MET A 60 -1.417 5.428 -5.433 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.848 4.850 -6.319 1.00 0.00 H new ATOM 0 HE3 MET A 60 -2.815 4.784 -4.541 1.00 0.00 H new ATOM 963 N LYS A 61 -7.096 1.491 -6.304 1.00 0.00 N ATOM 964 CA LYS A 61 -8.376 1.865 -6.965 1.00 0.00 C ATOM 965 C LYS A 61 -9.496 1.898 -5.925 1.00 0.00 C ATOM 966 O LYS A 61 -10.414 2.689 -6.009 1.00 0.00 O ATOM 967 CB LYS A 61 -8.626 0.769 -8.003 1.00 0.00 C ATOM 968 CG LYS A 61 -8.592 1.379 -9.406 1.00 0.00 C ATOM 969 CD LYS A 61 -7.963 0.385 -10.383 1.00 0.00 C ATOM 970 CE LYS A 61 -9.068 -0.388 -11.108 1.00 0.00 C ATOM 971 NZ LYS A 61 -9.034 0.118 -12.509 1.00 0.00 N ATOM 0 H LYS A 61 -6.662 0.634 -6.646 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.339 2.850 -7.430 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.869 -0.010 -7.915 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.592 0.296 -7.823 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.602 1.631 -9.728 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.020 2.307 -9.396 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.340 0.913 -11.105 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.313 -0.306 -9.847 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.888 -1.462 -11.072 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.040 -0.212 -10.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.764 -0.365 -13.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.215 1.142 -12.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.099 -0.069 -12.923 1.00 0.00 H new ATOM 985 N ASN A 62 -9.422 1.047 -4.934 1.00 0.00 N ATOM 986 CA ASN A 62 -10.473 1.037 -3.882 1.00 0.00 C ATOM 987 C ASN A 62 -10.077 1.986 -2.750 1.00 0.00 C ATOM 988 O ASN A 62 -10.912 2.607 -2.124 1.00 0.00 O ATOM 989 CB ASN A 62 -10.523 -0.407 -3.383 1.00 0.00 C ATOM 990 CG ASN A 62 -11.947 -0.949 -3.525 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.903 -0.206 -3.430 1.00 0.00 O ATOM 992 ND2 ASN A 62 -12.129 -2.222 -3.751 1.00 0.00 N ATOM 0 H ASN A 62 -8.678 0.360 -4.811 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.443 1.367 -4.255 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.829 -1.024 -3.954 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -10.207 -0.454 -2.341 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.074 -2.593 -3.848 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.326 -2.846 -3.831 1.00 0.00 H new