USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 475 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 36 SER OG : rot -64:sc= 1 USER MOD Set 1.2: A 39 GLN : amide:sc= 1.19 K(o=2.2,f=-2.4!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 20 ASN : amide:sc= -0.309 X(o=-0.31,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.635 K(o=-0.63,f=-3.2!) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0213 USER MOD Single : A 31 SER OG : rot -179:sc= -0.574 USER MOD Single : A 41 THR OG1 : rot -18:sc= 0.117 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0344 USER MOD Single : A 46 SER OG : rot 141:sc= -2.88 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -96:sc= 0.619 USER MOD Single : A 56 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.55) USER MOD Single : A 64 GLN : amide:sc= -0.739 K(o=-0.74,f=-1.6) USER MOD Single : A 66 MET CE :methyl -124:sc= -2 (180deg=-5.71!) USER MOD Single : A 86 MET CE :methyl -165:sc= -0.494 (180deg=-0.775) USER MOD Single : A 87 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 89 MET CE :methyl -149:sc= -0.692 (180deg=-2.29!) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 2.664 9.530 -5.884 1.00 0.00 N ATOM 150 CA TRP A 11 1.307 9.022 -6.060 1.00 0.00 C ATOM 151 C TRP A 11 0.318 10.188 -6.163 1.00 0.00 C ATOM 152 O TRP A 11 0.584 11.282 -5.666 1.00 0.00 O ATOM 153 CB TRP A 11 0.934 8.047 -4.917 1.00 0.00 C ATOM 154 CG TRP A 11 0.044 8.610 -3.838 1.00 0.00 C ATOM 155 CD1 TRP A 11 -1.114 8.054 -3.374 1.00 0.00 C ATOM 156 CD2 TRP A 11 0.219 9.835 -3.110 1.00 0.00 C ATOM 157 NE1 TRP A 11 -1.665 8.849 -2.400 1.00 0.00 N ATOM 158 CE2 TRP A 11 -0.867 9.947 -2.220 1.00 0.00 C ATOM 159 CE3 TRP A 11 1.189 10.841 -3.116 1.00 0.00 C ATOM 160 CZ2 TRP A 11 -1.010 11.025 -1.350 1.00 0.00 C ATOM 161 CZ3 TRP A 11 1.043 11.913 -2.255 1.00 0.00 C ATOM 162 CH2 TRP A 11 -0.048 11.996 -1.381 1.00 0.00 C ATOM 0 HA TRP A 11 1.256 8.458 -6.992 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.440 7.178 -5.353 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.854 7.691 -4.454 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.535 7.123 -3.723 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.528 8.654 -1.893 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.038 10.782 -3.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.851 11.092 -0.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.783 12.700 -2.257 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.131 12.844 -0.718 1.00 0.00 H new ATOM 173 N ASP A 12 -0.800 9.962 -6.839 1.00 0.00 N ATOM 174 CA ASP A 12 -1.808 11.003 -6.995 1.00 0.00 C ATOM 175 C ASP A 12 -2.823 10.949 -5.854 1.00 0.00 C ATOM 176 O ASP A 12 -3.254 9.870 -5.448 1.00 0.00 O ATOM 177 CB ASP A 12 -2.525 10.859 -8.338 1.00 0.00 C ATOM 178 CG ASP A 12 -1.588 10.441 -9.455 1.00 0.00 C ATOM 179 OD1 ASP A 12 -0.613 11.176 -9.718 1.00 0.00 O ATOM 180 OD2 ASP A 12 -1.831 9.380 -10.067 1.00 0.00 O ATOM 0 H ASP A 12 -1.032 9.075 -7.285 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.303 11.968 -6.967 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.323 10.123 -8.243 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.995 11.807 -8.599 1.00 0.00 H new ATOM 185 N PRO A 13 -3.215 12.117 -5.316 1.00 0.00 N ATOM 186 CA PRO A 13 -4.174 12.197 -4.213 1.00 0.00 C ATOM 187 C PRO A 13 -5.617 12.071 -4.689 1.00 0.00 C ATOM 188 O PRO A 13 -6.494 11.643 -3.939 1.00 0.00 O ATOM 189 CB PRO A 13 -3.919 13.590 -3.643 1.00 0.00 C ATOM 190 CG PRO A 13 -3.478 14.399 -4.814 1.00 0.00 C ATOM 191 CD PRO A 13 -2.747 13.453 -5.735 1.00 0.00 C ATOM 0 HA PRO A 13 -4.045 11.390 -3.492 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -4.820 14.005 -3.191 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.155 13.567 -2.866 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.333 14.849 -5.319 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.827 15.215 -4.499 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.985 13.650 -6.780 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.666 13.549 -5.630 1.00 0.00 H new ATOM 199 N GLN A 14 -5.857 12.451 -5.940 1.00 0.00 N ATOM 200 CA GLN A 14 -7.194 12.381 -6.516 1.00 0.00 C ATOM 201 C GLN A 14 -7.382 11.085 -7.297 1.00 0.00 C ATOM 202 O GLN A 14 -8.433 10.448 -7.219 1.00 0.00 O ATOM 203 CB GLN A 14 -7.438 13.583 -7.432 1.00 0.00 C ATOM 204 CG GLN A 14 -7.618 14.892 -6.681 1.00 0.00 C ATOM 205 CD GLN A 14 -7.247 16.101 -7.517 1.00 0.00 C ATOM 206 OE1 GLN A 14 -8.116 16.814 -8.019 1.00 0.00 O ATOM 207 NE2 GLN A 14 -5.949 16.338 -7.670 1.00 0.00 N ATOM 0 H GLN A 14 -5.143 12.810 -6.574 1.00 0.00 H new ATOM 0 HA GLN A 14 -7.917 12.400 -5.701 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.599 13.681 -8.121 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.326 13.395 -8.036 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -8.656 14.982 -6.359 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -7.005 14.876 -5.780 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -5.263 15.720 -7.236 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.638 17.138 -8.222 1.00 0.00 H new ATOM 216 N ASN A 15 -6.355 10.699 -8.046 1.00 0.00 N ATOM 217 CA ASN A 15 -6.402 9.475 -8.836 1.00 0.00 C ATOM 218 C ASN A 15 -5.917 8.282 -8.020 1.00 0.00 C ATOM 219 O ASN A 15 -6.299 7.141 -8.280 1.00 0.00 O ATOM 220 CB ASN A 15 -5.550 9.624 -10.098 1.00 0.00 C ATOM 221 CG ASN A 15 -5.902 10.868 -10.890 1.00 0.00 C ATOM 222 OD1 ASN A 15 -7.074 11.215 -11.035 1.00 0.00 O ATOM 223 ND2 ASN A 15 -4.885 11.546 -11.409 1.00 0.00 N ATOM 0 H ASN A 15 -5.479 11.217 -8.122 1.00 0.00 H new ATOM 0 HA ASN A 15 -7.438 9.298 -9.124 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.497 9.660 -9.820 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.683 8.745 -10.729 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.060 12.391 -11.953 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.929 11.222 -11.264 1.00 0.00 H new ATOM 230 N GLY A 16 -5.070 8.553 -7.032 1.00 0.00 N ATOM 231 CA GLY A 16 -4.541 7.492 -6.195 1.00 0.00 C ATOM 232 C GLY A 16 -3.160 7.043 -6.633 1.00 0.00 C ATOM 233 O GLY A 16 -2.379 7.837 -7.158 1.00 0.00 O ATOM 0 H GLY A 16 -4.740 9.489 -6.796 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.497 7.836 -5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.221 6.641 -6.219 1.00 0.00 H new ATOM 237 N PHE A 17 -2.860 5.767 -6.418 1.00 0.00 N ATOM 238 CA PHE A 17 -1.570 5.209 -6.796 1.00 0.00 C ATOM 239 C PHE A 17 -1.553 4.845 -8.277 1.00 0.00 C ATOM 240 O PHE A 17 -2.574 4.452 -8.841 1.00 0.00 O ATOM 241 CB PHE A 17 -1.270 3.971 -5.950 1.00 0.00 C ATOM 242 CG PHE A 17 -0.083 4.131 -5.043 1.00 0.00 C ATOM 243 CD1 PHE A 17 1.157 4.481 -5.555 1.00 0.00 C ATOM 244 CD2 PHE A 17 -0.207 3.930 -3.678 1.00 0.00 C ATOM 245 CE1 PHE A 17 2.249 4.628 -4.721 1.00 0.00 C ATOM 246 CE2 PHE A 17 0.882 4.076 -2.840 1.00 0.00 C ATOM 247 CZ PHE A 17 2.111 4.425 -3.362 1.00 0.00 C ATOM 0 H PHE A 17 -3.496 5.099 -5.982 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.802 5.961 -6.617 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.147 3.733 -5.348 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.098 3.122 -6.612 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.271 4.640 -6.617 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.166 3.656 -3.264 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.210 4.901 -5.132 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.771 3.917 -1.777 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.963 4.539 -2.709 1.00 0.00 H new ATOM 257 N ASP A 18 -0.390 4.983 -8.904 1.00 0.00 N ATOM 258 CA ASP A 18 -0.246 4.670 -10.322 1.00 0.00 C ATOM 259 C ASP A 18 -0.055 3.172 -10.534 1.00 0.00 C ATOM 260 O ASP A 18 0.938 2.740 -11.118 1.00 0.00 O ATOM 261 CB ASP A 18 0.940 5.433 -10.914 1.00 0.00 C ATOM 262 CG ASP A 18 0.664 5.932 -12.319 1.00 0.00 C ATOM 263 OD1 ASP A 18 -0.352 5.510 -12.910 1.00 0.00 O ATOM 264 OD2 ASP A 18 1.465 6.744 -12.828 1.00 0.00 O ATOM 0 H ASP A 18 0.466 5.309 -8.454 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.160 4.977 -10.830 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.181 6.280 -10.271 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.816 4.784 -10.927 1.00 0.00 H new ATOM 269 N VAL A 19 -1.013 2.384 -10.055 1.00 0.00 N ATOM 270 CA VAL A 19 -0.949 0.931 -10.191 1.00 0.00 C ATOM 271 C VAL A 19 -0.615 0.524 -11.623 1.00 0.00 C ATOM 272 O VAL A 19 -0.054 -0.546 -11.859 1.00 0.00 O ATOM 273 CB VAL A 19 -2.274 0.265 -9.773 1.00 0.00 C ATOM 274 CG1 VAL A 19 -2.376 0.186 -8.258 1.00 0.00 C ATOM 275 CG2 VAL A 19 -3.461 1.017 -10.357 1.00 0.00 C ATOM 0 H VAL A 19 -1.842 2.726 -9.570 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.156 0.589 -9.526 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.289 -0.750 -10.169 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.318 -0.287 -7.981 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.546 -0.403 -7.868 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.337 1.191 -7.838 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.387 0.530 -10.050 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.454 2.045 -9.995 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.394 1.015 -11.445 1.00 0.00 H new ATOM 285 N ASN A 20 -0.955 1.387 -12.574 1.00 0.00 N ATOM 286 CA ASN A 20 -0.688 1.117 -13.982 1.00 0.00 C ATOM 287 C ASN A 20 0.803 1.231 -14.291 1.00 0.00 C ATOM 288 O ASN A 20 1.285 0.669 -15.274 1.00 0.00 O ATOM 289 CB ASN A 20 -1.477 2.085 -14.867 1.00 0.00 C ATOM 290 CG ASN A 20 -2.795 1.498 -15.334 1.00 0.00 C ATOM 291 OD1 ASN A 20 -3.049 1.389 -16.534 1.00 0.00 O ATOM 292 ND2 ASN A 20 -3.641 1.117 -14.385 1.00 0.00 N ATOM 0 H ASN A 20 -1.416 2.279 -12.396 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.006 0.096 -14.194 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.668 3.005 -14.314 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.874 2.353 -15.735 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.544 0.715 -14.638 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.388 1.226 -13.403 1.00 0.00 H new ATOM 299 N ASN A 21 1.529 1.964 -13.451 1.00 0.00 N ATOM 300 CA ASN A 21 2.963 2.150 -13.647 1.00 0.00 C ATOM 301 C ASN A 21 3.743 1.871 -12.364 1.00 0.00 C ATOM 302 O ASN A 21 4.876 2.325 -12.208 1.00 0.00 O ATOM 303 CB ASN A 21 3.251 3.573 -14.132 1.00 0.00 C ATOM 304 CG ASN A 21 2.559 3.889 -15.444 1.00 0.00 C ATOM 305 OD1 ASN A 21 1.338 3.783 -15.556 1.00 0.00 O ATOM 306 ND2 ASN A 21 3.339 4.280 -16.446 1.00 0.00 N ATOM 0 H ASN A 21 1.149 2.437 -12.631 1.00 0.00 H new ATOM 0 HA ASN A 21 3.290 1.437 -14.404 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.927 4.285 -13.373 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.327 3.702 -14.252 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.930 4.506 -17.353 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.347 4.354 -16.309 1.00 0.00 H new ATOM 313 N LEU A 22 3.135 1.119 -11.451 1.00 0.00 N ATOM 314 CA LEU A 22 3.790 0.770 -10.194 1.00 0.00 C ATOM 315 C LEU A 22 4.931 -0.213 -10.425 1.00 0.00 C ATOM 316 O LEU A 22 4.981 -0.892 -11.451 1.00 0.00 O ATOM 317 CB LEU A 22 2.785 0.179 -9.204 1.00 0.00 C ATOM 318 CG LEU A 22 1.946 1.206 -8.444 1.00 0.00 C ATOM 319 CD1 LEU A 22 1.051 0.515 -7.427 1.00 0.00 C ATOM 320 CD2 LEU A 22 2.845 2.225 -7.760 1.00 0.00 C ATOM 0 H LEU A 22 2.194 0.741 -11.557 1.00 0.00 H new ATOM 0 HA LEU A 22 4.203 1.686 -9.772 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.113 -0.487 -9.745 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.326 -0.432 -8.481 1.00 0.00 H new ATOM 0 HG LEU A 22 1.312 1.731 -9.158 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.461 1.261 -6.895 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.383 -0.177 -7.941 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.666 -0.035 -6.715 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.232 2.949 -7.223 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.504 1.715 -7.057 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.445 2.742 -8.509 1.00 0.00 H new ATOM 332 N ASP A 23 5.849 -0.279 -9.467 1.00 0.00 N ATOM 333 CA ASP A 23 6.995 -1.174 -9.566 1.00 0.00 C ATOM 334 C ASP A 23 6.625 -2.583 -9.105 1.00 0.00 C ATOM 335 O ASP A 23 5.901 -2.753 -8.125 1.00 0.00 O ATOM 336 CB ASP A 23 8.156 -0.640 -8.725 1.00 0.00 C ATOM 337 CG ASP A 23 9.476 -1.295 -9.076 1.00 0.00 C ATOM 338 OD1 ASP A 23 10.122 -0.848 -10.048 1.00 0.00 O ATOM 339 OD2 ASP A 23 9.867 -2.254 -8.378 1.00 0.00 O ATOM 0 H ASP A 23 5.821 0.277 -8.613 1.00 0.00 H new ATOM 0 HA ASP A 23 7.301 -1.221 -10.611 1.00 0.00 H new ATOM 0 HB2 ASP A 23 8.239 0.437 -8.869 1.00 0.00 H new ATOM 0 HB3 ASP A 23 7.942 -0.805 -7.669 1.00 0.00 H new ATOM 344 N PRO A 24 7.121 -3.616 -9.810 1.00 0.00 N ATOM 345 CA PRO A 24 6.829 -5.012 -9.472 1.00 0.00 C ATOM 346 C PRO A 24 7.203 -5.358 -8.035 1.00 0.00 C ATOM 347 O PRO A 24 6.732 -6.353 -7.485 1.00 0.00 O ATOM 348 CB PRO A 24 7.692 -5.812 -10.452 1.00 0.00 C ATOM 349 CG PRO A 24 7.950 -4.885 -11.586 1.00 0.00 C ATOM 350 CD PRO A 24 7.988 -3.505 -10.996 1.00 0.00 C ATOM 0 HA PRO A 24 5.763 -5.227 -9.548 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.623 -6.133 -9.986 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.176 -6.712 -10.788 1.00 0.00 H new ATOM 0 HG2 PRO A 24 8.893 -5.124 -12.078 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.167 -4.965 -12.340 1.00 0.00 H new ATOM 0 HD2 PRO A 24 9.002 -3.211 -10.726 1.00 0.00 H new ATOM 0 HD3 PRO A 24 7.616 -2.758 -11.697 1.00 0.00 H new ATOM 358 N ASP A 25 8.049 -4.532 -7.429 1.00 0.00 N ATOM 359 CA ASP A 25 8.480 -4.761 -6.056 1.00 0.00 C ATOM 360 C ASP A 25 7.431 -4.267 -5.066 1.00 0.00 C ATOM 361 O ASP A 25 6.933 -5.033 -4.242 1.00 0.00 O ATOM 362 CB ASP A 25 9.815 -4.061 -5.791 1.00 0.00 C ATOM 363 CG ASP A 25 10.938 -4.606 -6.651 1.00 0.00 C ATOM 364 OD1 ASP A 25 10.798 -4.588 -7.892 1.00 0.00 O ATOM 365 OD2 ASP A 25 11.958 -5.049 -6.083 1.00 0.00 O ATOM 0 H ASP A 25 8.448 -3.701 -7.865 1.00 0.00 H new ATOM 0 HA ASP A 25 8.608 -5.835 -5.919 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.705 -2.993 -5.978 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.079 -4.175 -4.740 1.00 0.00 H new ATOM 370 N LEU A 26 7.116 -2.979 -5.139 1.00 0.00 N ATOM 371 CA LEU A 26 6.128 -2.383 -4.247 1.00 0.00 C ATOM 372 C LEU A 26 4.718 -2.842 -4.599 1.00 0.00 C ATOM 373 O LEU A 26 3.895 -3.080 -3.716 1.00 0.00 O ATOM 374 CB LEU A 26 6.211 -0.858 -4.300 1.00 0.00 C ATOM 375 CG LEU A 26 5.752 -0.228 -5.615 1.00 0.00 C ATOM 376 CD1 LEU A 26 4.252 0.031 -5.587 1.00 0.00 C ATOM 377 CD2 LEU A 26 6.516 1.059 -5.877 1.00 0.00 C ATOM 0 H LEU A 26 7.530 -2.328 -5.806 1.00 0.00 H new ATOM 0 HA LEU A 26 6.351 -2.716 -3.233 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.608 -0.449 -3.489 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.242 -0.559 -4.113 1.00 0.00 H new ATOM 0 HG LEU A 26 5.962 -0.924 -6.427 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.943 0.480 -6.531 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.723 -0.911 -5.442 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.015 0.710 -4.768 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.179 1.497 -6.817 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.335 1.762 -5.064 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.583 0.843 -5.939 1.00 0.00 H new ATOM 389 N ARG A 27 4.436 -2.953 -5.894 1.00 0.00 N ATOM 390 CA ARG A 27 3.119 -3.386 -6.344 1.00 0.00 C ATOM 391 C ARG A 27 2.821 -4.796 -5.845 1.00 0.00 C ATOM 392 O ARG A 27 1.683 -5.118 -5.506 1.00 0.00 O ATOM 393 CB ARG A 27 3.024 -3.324 -7.873 1.00 0.00 C ATOM 394 CG ARG A 27 3.734 -4.464 -8.587 1.00 0.00 C ATOM 395 CD ARG A 27 2.771 -5.585 -8.943 1.00 0.00 C ATOM 396 NE ARG A 27 3.062 -6.163 -10.251 1.00 0.00 N ATOM 397 CZ ARG A 27 2.177 -6.851 -10.967 1.00 0.00 C ATOM 398 NH1 ARG A 27 0.951 -7.044 -10.501 1.00 0.00 N ATOM 399 NH2 ARG A 27 2.519 -7.346 -12.148 1.00 0.00 N ATOM 0 H ARG A 27 5.097 -2.751 -6.644 1.00 0.00 H new ATOM 0 HA ARG A 27 2.374 -2.709 -5.927 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.973 -3.328 -8.161 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.445 -2.378 -8.214 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.207 -4.088 -9.494 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.529 -4.854 -7.951 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.825 -6.364 -8.183 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.751 -5.202 -8.935 1.00 0.00 H new ATOM 0 HE ARG A 27 3.997 -6.032 -10.638 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.685 -6.665 -9.592 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.273 -7.572 -11.051 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.462 -7.200 -12.509 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.839 -7.873 -12.696 1.00 0.00 H new ATOM 413 N SER A 28 3.855 -5.632 -5.800 1.00 0.00 N ATOM 414 CA SER A 28 3.710 -6.999 -5.320 1.00 0.00 C ATOM 415 C SER A 28 3.308 -7.011 -3.849 1.00 0.00 C ATOM 416 O SER A 28 2.532 -7.862 -3.413 1.00 0.00 O ATOM 417 CB SER A 28 5.017 -7.772 -5.511 1.00 0.00 C ATOM 418 OG SER A 28 4.897 -9.103 -5.040 1.00 0.00 O ATOM 0 H SER A 28 4.801 -5.385 -6.090 1.00 0.00 H new ATOM 0 HA SER A 28 2.925 -7.484 -5.900 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.287 -7.780 -6.567 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.823 -7.266 -4.979 1.00 0.00 H new ATOM 0 HG SER A 28 5.745 -9.575 -5.175 1.00 0.00 H new ATOM 424 N LEU A 29 3.842 -6.060 -3.088 1.00 0.00 N ATOM 425 CA LEU A 29 3.537 -5.954 -1.666 1.00 0.00 C ATOM 426 C LEU A 29 2.034 -5.810 -1.449 1.00 0.00 C ATOM 427 O LEU A 29 1.416 -6.623 -0.761 1.00 0.00 O ATOM 428 CB LEU A 29 4.279 -4.761 -1.053 1.00 0.00 C ATOM 429 CG LEU A 29 3.785 -4.317 0.327 1.00 0.00 C ATOM 430 CD1 LEU A 29 4.187 -5.327 1.389 1.00 0.00 C ATOM 431 CD2 LEU A 29 4.329 -2.938 0.667 1.00 0.00 C ATOM 0 H LEU A 29 4.489 -5.351 -3.434 1.00 0.00 H new ATOM 0 HA LEU A 29 3.870 -6.867 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.337 -5.013 -0.977 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.201 -3.916 -1.737 1.00 0.00 H new ATOM 0 HG LEU A 29 2.697 -4.262 0.302 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.827 -4.994 2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.750 -6.297 1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.273 -5.415 1.415 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.969 -2.637 1.651 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.419 -2.968 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.990 -2.219 -0.079 1.00 0.00 H new ATOM 443 N PHE A 30 1.450 -4.775 -2.045 1.00 0.00 N ATOM 444 CA PHE A 30 0.017 -4.532 -1.922 1.00 0.00 C ATOM 445 C PHE A 30 -0.774 -5.796 -2.240 1.00 0.00 C ATOM 446 O PHE A 30 -1.738 -6.127 -1.550 1.00 0.00 O ATOM 447 CB PHE A 30 -0.410 -3.395 -2.854 1.00 0.00 C ATOM 448 CG PHE A 30 0.441 -2.164 -2.724 1.00 0.00 C ATOM 449 CD1 PHE A 30 0.974 -1.802 -1.497 1.00 0.00 C ATOM 450 CD2 PHE A 30 0.711 -1.371 -3.828 1.00 0.00 C ATOM 451 CE1 PHE A 30 1.759 -0.672 -1.373 1.00 0.00 C ATOM 452 CE2 PHE A 30 1.496 -0.239 -3.710 1.00 0.00 C ATOM 453 CZ PHE A 30 2.020 0.111 -2.480 1.00 0.00 C ATOM 0 H PHE A 30 1.946 -4.092 -2.617 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.194 -4.243 -0.892 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.372 -3.747 -3.885 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.447 -3.134 -2.645 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.773 -2.410 -0.628 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.304 -1.640 -4.791 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.168 -0.401 -0.411 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.699 0.371 -4.578 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.633 0.995 -2.385 1.00 0.00 H new ATOM 463 N SER A 31 -0.349 -6.508 -3.279 1.00 0.00 N ATOM 464 CA SER A 31 -1.003 -7.750 -3.672 1.00 0.00 C ATOM 465 C SER A 31 -0.918 -8.778 -2.550 1.00 0.00 C ATOM 466 O SER A 31 -1.920 -9.386 -2.173 1.00 0.00 O ATOM 467 CB SER A 31 -0.363 -8.310 -4.944 1.00 0.00 C ATOM 468 OG SER A 31 0.441 -7.334 -5.584 1.00 0.00 O ATOM 0 H SER A 31 0.445 -6.246 -3.863 1.00 0.00 H new ATOM 0 HA SER A 31 -2.053 -7.536 -3.871 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.245 -9.180 -4.696 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.142 -8.649 -5.627 1.00 0.00 H new ATOM 0 HG SER A 31 0.827 -7.713 -6.401 1.00 0.00 H new ATOM 474 N ARG A 32 0.286 -8.963 -2.016 1.00 0.00 N ATOM 475 CA ARG A 32 0.502 -9.908 -0.928 1.00 0.00 C ATOM 476 C ARG A 32 -0.371 -9.555 0.271 1.00 0.00 C ATOM 477 O ARG A 32 -0.821 -10.434 1.006 1.00 0.00 O ATOM 478 CB ARG A 32 1.976 -9.914 -0.517 1.00 0.00 C ATOM 479 CG ARG A 32 2.829 -10.879 -1.325 1.00 0.00 C ATOM 480 CD ARG A 32 4.097 -10.213 -1.832 1.00 0.00 C ATOM 481 NE ARG A 32 5.116 -11.189 -2.207 1.00 0.00 N ATOM 482 CZ ARG A 32 5.074 -11.904 -3.326 1.00 0.00 C ATOM 483 NH1 ARG A 32 4.069 -11.751 -4.177 1.00 0.00 N ATOM 484 NH2 ARG A 32 6.038 -12.773 -3.596 1.00 0.00 N ATOM 0 H ARG A 32 1.126 -8.470 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 32 0.227 -10.903 -1.278 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.379 -8.907 -0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.049 -10.174 0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.090 -11.739 -0.708 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.252 -11.256 -2.170 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.859 -9.589 -2.693 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.494 -9.554 -1.060 1.00 0.00 H new ATOM 0 HE ARG A 32 5.904 -11.330 -1.575 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.326 -11.083 -3.973 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.039 -12.301 -5.035 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.813 -12.893 -2.944 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.004 -13.321 -4.455 1.00 0.00 H new ATOM 498 N ALA A 33 -0.612 -8.261 0.456 1.00 0.00 N ATOM 499 CA ALA A 33 -1.435 -7.786 1.561 1.00 0.00 C ATOM 500 C ALA A 33 -2.928 -7.870 1.233 1.00 0.00 C ATOM 501 O ALA A 33 -3.766 -7.427 2.019 1.00 0.00 O ATOM 502 CB ALA A 33 -1.055 -6.358 1.920 1.00 0.00 C ATOM 0 H ALA A 33 -0.248 -7.522 -0.146 1.00 0.00 H new ATOM 0 HA ALA A 33 -1.248 -8.435 2.417 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.676 -6.013 2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.006 -6.324 2.215 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.210 -5.712 1.056 1.00 0.00 H new ATOM 508 N GLY A 34 -3.261 -8.437 0.073 1.00 0.00 N ATOM 509 CA GLY A 34 -4.653 -8.562 -0.317 1.00 0.00 C ATOM 510 C GLY A 34 -5.267 -7.240 -0.739 1.00 0.00 C ATOM 511 O GLY A 34 -6.490 -7.107 -0.794 1.00 0.00 O ATOM 0 H GLY A 34 -2.592 -8.810 -0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.733 -9.273 -1.139 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.223 -8.973 0.516 1.00 0.00 H new ATOM 515 N ILE A 35 -4.421 -6.258 -1.036 1.00 0.00 N ATOM 516 CA ILE A 35 -4.893 -4.944 -1.458 1.00 0.00 C ATOM 517 C ILE A 35 -5.125 -4.903 -2.965 1.00 0.00 C ATOM 518 O ILE A 35 -4.204 -5.126 -3.751 1.00 0.00 O ATOM 519 CB ILE A 35 -3.896 -3.837 -1.069 1.00 0.00 C ATOM 520 CG1 ILE A 35 -3.562 -3.927 0.422 1.00 0.00 C ATOM 521 CG2 ILE A 35 -4.462 -2.466 -1.407 1.00 0.00 C ATOM 522 CD1 ILE A 35 -2.503 -2.943 0.867 1.00 0.00 C ATOM 0 H ILE A 35 -3.406 -6.348 -0.992 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.837 -4.765 -0.944 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.979 -3.978 -1.641 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.470 -3.756 1.000 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.225 -4.938 0.650 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.744 -1.696 -1.125 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.656 -2.406 -2.478 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.392 -2.312 -0.861 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.319 -3.065 1.934 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.581 -3.127 0.316 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.846 -1.927 0.672 1.00 0.00 H new ATOM 534 N SER A 36 -6.361 -4.618 -3.361 1.00 0.00 N ATOM 535 CA SER A 36 -6.716 -4.553 -4.774 1.00 0.00 C ATOM 536 C SER A 36 -6.452 -3.162 -5.340 1.00 0.00 C ATOM 537 O SER A 36 -6.405 -2.178 -4.601 1.00 0.00 O ATOM 538 CB SER A 36 -8.187 -4.923 -4.970 1.00 0.00 C ATOM 539 OG SER A 36 -9.037 -3.840 -4.632 1.00 0.00 O ATOM 0 H SER A 36 -7.134 -4.428 -2.723 1.00 0.00 H new ATOM 0 HA SER A 36 -6.093 -5.268 -5.311 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.357 -5.212 -6.007 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.433 -5.788 -4.354 1.00 0.00 H new ATOM 0 HG SER A 36 -8.944 -3.636 -3.678 1.00 0.00 H new ATOM 545 N GLU A 37 -6.282 -3.087 -6.657 1.00 0.00 N ATOM 546 CA GLU A 37 -6.024 -1.816 -7.323 1.00 0.00 C ATOM 547 C GLU A 37 -7.082 -0.782 -6.951 1.00 0.00 C ATOM 548 O GLU A 37 -6.790 0.409 -6.846 1.00 0.00 O ATOM 549 CB GLU A 37 -5.995 -2.006 -8.840 1.00 0.00 C ATOM 550 CG GLU A 37 -4.593 -2.159 -9.407 1.00 0.00 C ATOM 551 CD GLU A 37 -4.380 -3.497 -10.086 1.00 0.00 C ATOM 552 OE1 GLU A 37 -5.371 -4.082 -10.571 1.00 0.00 O ATOM 553 OE2 GLU A 37 -3.221 -3.961 -10.133 1.00 0.00 O ATOM 0 H GLU A 37 -6.318 -3.891 -7.283 1.00 0.00 H new ATOM 0 HA GLU A 37 -5.052 -1.453 -6.990 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -6.581 -2.888 -9.099 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.479 -1.152 -9.314 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.406 -1.359 -10.123 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.866 -2.044 -8.603 1.00 0.00 H new ATOM 560 N ALA A 38 -8.312 -1.245 -6.750 1.00 0.00 N ATOM 561 CA ALA A 38 -9.410 -0.358 -6.385 1.00 0.00 C ATOM 562 C ALA A 38 -9.052 0.464 -5.153 1.00 0.00 C ATOM 563 O ALA A 38 -9.425 1.631 -5.041 1.00 0.00 O ATOM 564 CB ALA A 38 -10.679 -1.159 -6.141 1.00 0.00 C ATOM 0 H ALA A 38 -8.573 -2.228 -6.834 1.00 0.00 H new ATOM 0 HA ALA A 38 -9.587 0.328 -7.213 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -11.490 -0.483 -5.869 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -10.947 -1.701 -7.048 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -10.511 -1.868 -5.331 1.00 0.00 H new ATOM 570 N GLN A 39 -8.321 -0.155 -4.231 1.00 0.00 N ATOM 571 CA GLN A 39 -7.893 0.523 -3.015 1.00 0.00 C ATOM 572 C GLN A 39 -6.699 1.426 -3.299 1.00 0.00 C ATOM 573 O GLN A 39 -6.571 2.506 -2.723 1.00 0.00 O ATOM 574 CB GLN A 39 -7.533 -0.499 -1.936 1.00 0.00 C ATOM 575 CG GLN A 39 -8.742 -1.082 -1.223 1.00 0.00 C ATOM 576 CD GLN A 39 -8.718 -2.597 -1.175 1.00 0.00 C ATOM 577 OE1 GLN A 39 -8.898 -3.264 -2.194 1.00 0.00 O ATOM 578 NE2 GLN A 39 -8.493 -3.148 0.012 1.00 0.00 N ATOM 0 H GLN A 39 -8.013 -1.125 -4.304 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.718 1.139 -2.656 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.964 -1.310 -2.391 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.882 -0.025 -1.201 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.783 -0.691 -0.206 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.650 -0.753 -1.728 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -8.349 -2.556 0.830 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -8.464 -4.163 0.106 1.00 0.00 H new ATOM 587 N LEU A 40 -5.833 0.983 -4.204 1.00 0.00 N ATOM 588 CA LEU A 40 -4.657 1.758 -4.577 1.00 0.00 C ATOM 589 C LEU A 40 -5.056 2.993 -5.378 1.00 0.00 C ATOM 590 O LEU A 40 -4.334 3.988 -5.403 1.00 0.00 O ATOM 591 CB LEU A 40 -3.691 0.897 -5.394 1.00 0.00 C ATOM 592 CG LEU A 40 -2.970 -0.195 -4.603 1.00 0.00 C ATOM 593 CD1 LEU A 40 -2.276 -1.166 -5.546 1.00 0.00 C ATOM 594 CD2 LEU A 40 -1.969 0.419 -3.635 1.00 0.00 C ATOM 0 H LEU A 40 -5.924 0.092 -4.692 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.159 2.082 -3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.245 0.429 -6.208 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.944 1.548 -5.849 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.711 -0.748 -4.025 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.768 -1.936 -4.966 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.015 -1.631 -6.198 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.547 -0.627 -6.151 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.466 -0.373 -3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.232 0.997 -4.192 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.492 1.074 -2.938 1.00 0.00 H new ATOM 606 N THR A 41 -6.217 2.924 -6.024 1.00 0.00 N ATOM 607 CA THR A 41 -6.716 4.037 -6.822 1.00 0.00 C ATOM 608 C THR A 41 -7.695 4.904 -6.027 1.00 0.00 C ATOM 609 O THR A 41 -8.097 5.973 -6.486 1.00 0.00 O ATOM 610 CB THR A 41 -7.397 3.512 -8.088 1.00 0.00 C ATOM 611 OG1 THR A 41 -8.575 2.795 -7.762 1.00 0.00 O ATOM 612 CG2 THR A 41 -6.513 2.598 -8.908 1.00 0.00 C ATOM 0 H THR A 41 -6.829 2.108 -6.010 1.00 0.00 H new ATOM 0 HA THR A 41 -5.863 4.657 -7.097 1.00 0.00 H new ATOM 0 HB THR A 41 -7.625 4.397 -8.682 1.00 0.00 H new ATOM 0 HG1 THR A 41 -8.552 2.541 -6.816 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.057 2.262 -9.791 1.00 0.00 H new ATOM 0 HG22 THR A 41 -5.618 3.138 -9.217 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.226 1.735 -8.308 1.00 0.00 H new ATOM 620 N ASP A 42 -8.070 4.449 -4.832 1.00 0.00 N ATOM 621 CA ASP A 42 -8.993 5.198 -3.987 1.00 0.00 C ATOM 622 C ASP A 42 -8.257 6.294 -3.226 1.00 0.00 C ATOM 623 O ASP A 42 -7.298 6.023 -2.508 1.00 0.00 O ATOM 624 CB ASP A 42 -9.692 4.259 -3.002 1.00 0.00 C ATOM 625 CG ASP A 42 -10.992 4.832 -2.475 1.00 0.00 C ATOM 626 OD1 ASP A 42 -12.002 4.789 -3.209 1.00 0.00 O ATOM 627 OD2 ASP A 42 -11.002 5.323 -1.326 1.00 0.00 O ATOM 0 H ASP A 42 -7.749 3.568 -4.430 1.00 0.00 H new ATOM 0 HA ASP A 42 -9.742 5.662 -4.628 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -9.891 3.306 -3.493 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -9.024 4.053 -2.165 1.00 0.00 H new ATOM 632 N ALA A 43 -8.703 7.532 -3.397 1.00 0.00 N ATOM 633 CA ALA A 43 -8.073 8.670 -2.735 1.00 0.00 C ATOM 634 C ALA A 43 -7.924 8.436 -1.234 1.00 0.00 C ATOM 635 O ALA A 43 -6.934 8.847 -0.630 1.00 0.00 O ATOM 636 CB ALA A 43 -8.873 9.937 -2.994 1.00 0.00 C ATOM 0 H ALA A 43 -9.498 7.775 -3.988 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.073 8.786 -3.153 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.393 10.779 -2.495 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.916 10.127 -4.066 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -9.884 9.814 -2.607 1.00 0.00 H new ATOM 642 N GLU A 44 -8.917 7.787 -0.634 1.00 0.00 N ATOM 643 CA GLU A 44 -8.900 7.527 0.802 1.00 0.00 C ATOM 644 C GLU A 44 -7.877 6.454 1.165 1.00 0.00 C ATOM 645 O GLU A 44 -6.947 6.703 1.933 1.00 0.00 O ATOM 646 CB GLU A 44 -10.290 7.100 1.278 1.00 0.00 C ATOM 647 CG GLU A 44 -10.332 6.691 2.741 1.00 0.00 C ATOM 648 CD GLU A 44 -11.747 6.557 3.269 1.00 0.00 C ATOM 649 OE1 GLU A 44 -12.426 5.575 2.902 1.00 0.00 O ATOM 650 OE2 GLU A 44 -12.176 7.434 4.047 1.00 0.00 O ATOM 0 H GLU A 44 -9.742 7.432 -1.118 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.613 8.452 1.302 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -10.988 7.922 1.119 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -10.634 6.266 0.666 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -9.811 5.742 2.864 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.794 7.429 3.336 1.00 0.00 H new ATOM 657 N THR A 45 -8.053 5.260 0.608 1.00 0.00 N ATOM 658 CA THR A 45 -7.151 4.149 0.888 1.00 0.00 C ATOM 659 C THR A 45 -5.761 4.421 0.327 1.00 0.00 C ATOM 660 O THR A 45 -4.760 3.957 0.868 1.00 0.00 O ATOM 661 CB THR A 45 -7.711 2.853 0.302 1.00 0.00 C ATOM 662 OG1 THR A 45 -9.127 2.861 0.330 1.00 0.00 O ATOM 663 CG2 THR A 45 -7.243 1.614 1.032 1.00 0.00 C ATOM 0 H THR A 45 -8.810 5.037 -0.038 1.00 0.00 H new ATOM 0 HA THR A 45 -7.068 4.043 1.970 1.00 0.00 H new ATOM 0 HB THR A 45 -7.337 2.814 -0.721 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.466 2.024 -0.051 1.00 0.00 H new ATOM 0 HG21 THR A 45 -7.678 0.730 0.565 1.00 0.00 H new ATOM 0 HG22 THR A 45 -6.156 1.552 0.984 1.00 0.00 H new ATOM 0 HG23 THR A 45 -7.558 1.665 2.074 1.00 0.00 H new ATOM 671 N SER A 46 -5.702 5.185 -0.756 1.00 0.00 N ATOM 672 CA SER A 46 -4.429 5.530 -1.371 1.00 0.00 C ATOM 673 C SER A 46 -3.544 6.275 -0.380 1.00 0.00 C ATOM 674 O SER A 46 -2.352 5.996 -0.265 1.00 0.00 O ATOM 675 CB SER A 46 -4.654 6.392 -2.616 1.00 0.00 C ATOM 676 OG SER A 46 -5.414 7.547 -2.306 1.00 0.00 O ATOM 0 H SER A 46 -6.519 5.576 -1.225 1.00 0.00 H new ATOM 0 HA SER A 46 -3.930 4.607 -1.665 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.693 6.687 -3.036 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.169 5.808 -3.378 1.00 0.00 H new ATOM 0 HG SER A 46 -5.064 8.313 -2.807 1.00 0.00 H new ATOM 682 N LYS A 47 -4.147 7.216 0.342 1.00 0.00 N ATOM 683 CA LYS A 47 -3.427 8.019 1.326 1.00 0.00 C ATOM 684 C LYS A 47 -2.816 7.149 2.421 1.00 0.00 C ATOM 685 O LYS A 47 -1.629 7.265 2.725 1.00 0.00 O ATOM 686 CB LYS A 47 -4.377 9.053 1.945 1.00 0.00 C ATOM 687 CG LYS A 47 -3.794 9.814 3.129 1.00 0.00 C ATOM 688 CD LYS A 47 -2.976 11.012 2.675 1.00 0.00 C ATOM 689 CE LYS A 47 -3.373 12.273 3.425 1.00 0.00 C ATOM 690 NZ LYS A 47 -2.883 13.502 2.743 1.00 0.00 N ATOM 0 H LYS A 47 -5.139 7.442 0.263 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.612 8.530 0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.666 9.769 1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.287 8.546 2.267 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.601 10.149 3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.166 9.146 3.718 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.916 10.812 2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.115 11.165 1.605 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.458 12.316 3.514 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.971 12.235 4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.174 14.340 3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.845 13.474 2.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.287 13.552 1.786 1.00 0.00 H new ATOM 704 N LEU A 48 -3.637 6.309 3.042 1.00 0.00 N ATOM 705 CA LEU A 48 -3.167 5.456 4.129 1.00 0.00 C ATOM 706 C LEU A 48 -2.153 4.427 3.634 1.00 0.00 C ATOM 707 O LEU A 48 -1.241 4.045 4.367 1.00 0.00 O ATOM 708 CB LEU A 48 -4.348 4.754 4.811 1.00 0.00 C ATOM 709 CG LEU A 48 -4.895 3.526 4.080 1.00 0.00 C ATOM 710 CD1 LEU A 48 -4.084 2.289 4.432 1.00 0.00 C ATOM 711 CD2 LEU A 48 -6.364 3.315 4.417 1.00 0.00 C ATOM 0 H LEU A 48 -4.625 6.200 2.814 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.667 6.094 4.858 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.040 4.452 5.812 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.157 5.475 4.930 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.809 3.699 3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.488 1.426 3.903 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.045 2.440 4.140 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.137 2.113 5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -6.736 2.437 3.888 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.473 3.165 5.491 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.936 4.191 4.113 1.00 0.00 H new ATOM 723 N ILE A 49 -2.322 3.969 2.397 1.00 0.00 N ATOM 724 CA ILE A 49 -1.425 2.967 1.829 1.00 0.00 C ATOM 725 C ILE A 49 -0.024 3.534 1.582 1.00 0.00 C ATOM 726 O ILE A 49 0.947 3.080 2.185 1.00 0.00 O ATOM 727 CB ILE A 49 -1.997 2.378 0.517 1.00 0.00 C ATOM 728 CG1 ILE A 49 -3.278 1.595 0.814 1.00 0.00 C ATOM 729 CG2 ILE A 49 -0.981 1.473 -0.174 1.00 0.00 C ATOM 730 CD1 ILE A 49 -4.170 1.413 -0.394 1.00 0.00 C ATOM 0 H ILE A 49 -3.068 4.274 1.771 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.343 2.166 2.564 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.224 3.205 -0.156 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.011 0.615 1.209 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -3.837 2.112 1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.413 1.075 -1.092 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.086 2.047 -0.413 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.717 0.649 0.489 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.058 0.850 -0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -4.467 2.389 -0.777 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -3.628 0.869 -1.168 1.00 0.00 H new ATOM 742 N TYR A 50 0.087 4.510 0.682 1.00 0.00 N ATOM 743 CA TYR A 50 1.391 5.083 0.358 1.00 0.00 C ATOM 744 C TYR A 50 2.112 5.527 1.632 1.00 0.00 C ATOM 745 O TYR A 50 3.330 5.390 1.748 1.00 0.00 O ATOM 746 CB TYR A 50 1.253 6.240 -0.650 1.00 0.00 C ATOM 747 CG TYR A 50 1.088 7.617 -0.039 1.00 0.00 C ATOM 748 CD1 TYR A 50 -0.082 7.976 0.612 1.00 0.00 C ATOM 749 CD2 TYR A 50 2.105 8.558 -0.128 1.00 0.00 C ATOM 750 CE1 TYR A 50 -0.234 9.233 1.165 1.00 0.00 C ATOM 751 CE2 TYR A 50 1.963 9.817 0.422 1.00 0.00 C ATOM 752 CZ TYR A 50 0.791 10.150 1.067 1.00 0.00 C ATOM 753 OH TYR A 50 0.644 11.403 1.616 1.00 0.00 O ATOM 0 H TYR A 50 -0.698 4.915 0.171 1.00 0.00 H new ATOM 0 HA TYR A 50 1.998 4.312 -0.117 1.00 0.00 H new ATOM 0 HB2 TYR A 50 2.135 6.248 -1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.395 6.040 -1.292 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -0.888 7.261 0.688 1.00 0.00 H new ATOM 0 HD2 TYR A 50 3.023 8.301 -0.636 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.151 9.496 1.671 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.765 10.536 0.347 1.00 0.00 H new ATOM 0 HH TYR A 50 0.352 12.032 0.923 1.00 0.00 H new ATOM 763 N ASP A 51 1.346 6.044 2.589 1.00 0.00 N ATOM 764 CA ASP A 51 1.905 6.480 3.863 1.00 0.00 C ATOM 765 C ASP A 51 2.672 5.344 4.526 1.00 0.00 C ATOM 766 O ASP A 51 3.664 5.572 5.219 1.00 0.00 O ATOM 767 CB ASP A 51 0.795 6.975 4.792 1.00 0.00 C ATOM 768 CG ASP A 51 0.418 8.419 4.527 1.00 0.00 C ATOM 769 OD1 ASP A 51 1.227 9.140 3.905 1.00 0.00 O ATOM 770 OD2 ASP A 51 -0.686 8.831 4.943 1.00 0.00 O ATOM 0 H ASP A 51 0.337 6.171 2.505 1.00 0.00 H new ATOM 0 HA ASP A 51 2.595 7.302 3.671 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.086 6.344 4.669 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.119 6.872 5.828 1.00 0.00 H new ATOM 775 N PHE A 52 2.210 4.116 4.306 1.00 0.00 N ATOM 776 CA PHE A 52 2.871 2.946 4.866 1.00 0.00 C ATOM 777 C PHE A 52 4.265 2.795 4.268 1.00 0.00 C ATOM 778 O PHE A 52 5.228 2.502 4.976 1.00 0.00 O ATOM 779 CB PHE A 52 2.043 1.683 4.607 1.00 0.00 C ATOM 780 CG PHE A 52 2.746 0.410 4.986 1.00 0.00 C ATOM 781 CD1 PHE A 52 2.696 -0.065 6.287 1.00 0.00 C ATOM 782 CD2 PHE A 52 3.455 -0.312 4.040 1.00 0.00 C ATOM 783 CE1 PHE A 52 3.344 -1.234 6.637 1.00 0.00 C ATOM 784 CE2 PHE A 52 4.104 -1.482 4.384 1.00 0.00 C ATOM 785 CZ PHE A 52 4.048 -1.944 5.684 1.00 0.00 C ATOM 0 H PHE A 52 1.383 3.908 3.746 1.00 0.00 H new ATOM 0 HA PHE A 52 2.962 3.082 5.944 1.00 0.00 H new ATOM 0 HB2 PHE A 52 1.109 1.751 5.164 1.00 0.00 H new ATOM 0 HB3 PHE A 52 1.781 1.642 3.550 1.00 0.00 H new ATOM 0 HD1 PHE A 52 2.144 0.485 7.035 1.00 0.00 H new ATOM 0 HD2 PHE A 52 3.501 0.044 3.021 1.00 0.00 H new ATOM 0 HE1 PHE A 52 3.300 -1.592 7.655 1.00 0.00 H new ATOM 0 HE2 PHE A 52 4.654 -2.035 3.637 1.00 0.00 H new ATOM 0 HZ PHE A 52 4.554 -2.859 5.955 1.00 0.00 H new ATOM 795 N ILE A 53 4.367 3.018 2.961 1.00 0.00 N ATOM 796 CA ILE A 53 5.649 2.939 2.274 1.00 0.00 C ATOM 797 C ILE A 53 6.667 3.854 2.944 1.00 0.00 C ATOM 798 O ILE A 53 7.871 3.600 2.902 1.00 0.00 O ATOM 799 CB ILE A 53 5.521 3.326 0.788 1.00 0.00 C ATOM 800 CG1 ILE A 53 4.507 2.417 0.089 1.00 0.00 C ATOM 801 CG2 ILE A 53 6.876 3.249 0.097 1.00 0.00 C ATOM 802 CD1 ILE A 53 4.462 2.600 -1.413 1.00 0.00 C ATOM 0 H ILE A 53 3.578 3.254 2.359 1.00 0.00 H new ATOM 0 HA ILE A 53 5.986 1.904 2.335 1.00 0.00 H new ATOM 0 HB ILE A 53 5.165 4.354 0.726 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.749 1.378 0.313 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.516 2.609 0.500 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.766 3.526 -0.952 1.00 0.00 H new ATOM 0 HG22 ILE A 53 7.571 3.934 0.582 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.262 2.232 0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.722 1.924 -1.840 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.190 3.629 -1.646 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.442 2.379 -1.836 1.00 0.00 H new ATOM 814 N GLU A 54 6.171 4.917 3.569 1.00 0.00 N ATOM 815 CA GLU A 54 7.029 5.865 4.264 1.00 0.00 C ATOM 816 C GLU A 54 7.565 5.257 5.553 1.00 0.00 C ATOM 817 O GLU A 54 8.711 5.497 5.934 1.00 0.00 O ATOM 818 CB GLU A 54 6.259 7.152 4.570 1.00 0.00 C ATOM 819 CG GLU A 54 7.085 8.196 5.305 1.00 0.00 C ATOM 820 CD GLU A 54 6.334 8.826 6.462 1.00 0.00 C ATOM 821 OE1 GLU A 54 6.021 8.102 7.431 1.00 0.00 O ATOM 822 OE2 GLU A 54 6.058 10.042 6.398 1.00 0.00 O ATOM 0 H GLU A 54 5.177 5.142 3.607 1.00 0.00 H new ATOM 0 HA GLU A 54 7.872 6.104 3.616 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.897 7.580 3.635 1.00 0.00 H new ATOM 0 HB3 GLU A 54 5.382 6.907 5.169 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.999 7.734 5.679 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.385 8.975 4.604 1.00 0.00 H new ATOM 829 N ASP A 55 6.736 4.457 6.215 1.00 0.00 N ATOM 830 CA ASP A 55 7.142 3.806 7.454 1.00 0.00 C ATOM 831 C ASP A 55 8.139 2.683 7.170 1.00 0.00 C ATOM 832 O ASP A 55 8.946 2.322 8.027 1.00 0.00 O ATOM 833 CB ASP A 55 5.915 3.268 8.210 1.00 0.00 C ATOM 834 CG ASP A 55 5.391 1.954 7.656 1.00 0.00 C ATOM 835 OD1 ASP A 55 6.155 0.965 7.643 1.00 0.00 O ATOM 836 OD2 ASP A 55 4.212 1.910 7.252 1.00 0.00 O ATOM 0 H ASP A 55 5.784 4.245 5.916 1.00 0.00 H new ATOM 0 HA ASP A 55 7.634 4.546 8.086 1.00 0.00 H new ATOM 0 HB2 ASP A 55 6.175 3.133 9.260 1.00 0.00 H new ATOM 0 HB3 ASP A 55 5.120 4.012 8.172 1.00 0.00 H new ATOM 841 N GLN A 56 8.075 2.138 5.958 1.00 0.00 N ATOM 842 CA GLN A 56 8.970 1.061 5.554 1.00 0.00 C ATOM 843 C GLN A 56 10.294 1.605 5.020 1.00 0.00 C ATOM 844 O GLN A 56 11.104 0.854 4.477 1.00 0.00 O ATOM 845 CB GLN A 56 8.299 0.198 4.485 1.00 0.00 C ATOM 846 CG GLN A 56 7.041 -0.500 4.972 1.00 0.00 C ATOM 847 CD GLN A 56 7.343 -1.692 5.858 1.00 0.00 C ATOM 848 OE1 GLN A 56 8.110 -2.580 5.484 1.00 0.00 O ATOM 849 NE2 GLN A 56 6.742 -1.718 7.042 1.00 0.00 N ATOM 0 H GLN A 56 7.411 2.426 5.239 1.00 0.00 H new ATOM 0 HA GLN A 56 9.183 0.455 6.435 1.00 0.00 H new ATOM 0 HB2 GLN A 56 8.049 0.824 3.628 1.00 0.00 H new ATOM 0 HB3 GLN A 56 9.009 -0.552 4.136 1.00 0.00 H new ATOM 0 HG2 GLN A 56 6.425 0.211 5.523 1.00 0.00 H new ATOM 0 HG3 GLN A 56 6.457 -0.829 4.113 1.00 0.00 H new ATOM 0 HE21 GLN A 56 6.114 -0.961 7.312 1.00 0.00 H new ATOM 0 HE22 GLN A 56 6.909 -2.495 7.682 1.00 0.00 H new ATOM 858 N GLY A 57 10.514 2.910 5.176 1.00 0.00 N ATOM 859 CA GLY A 57 11.740 3.516 4.694 1.00 0.00 C ATOM 860 C GLY A 57 11.566 4.188 3.343 1.00 0.00 C ATOM 861 O GLY A 57 12.547 4.482 2.659 1.00 0.00 O ATOM 0 H GLY A 57 9.865 3.555 5.627 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.087 4.251 5.420 1.00 0.00 H new ATOM 0 HA3 GLY A 57 12.514 2.752 4.619 1.00 0.00 H new ATOM 865 N GLY A 58 10.315 4.432 2.959 1.00 0.00 N ATOM 866 CA GLY A 58 10.040 5.086 1.693 1.00 0.00 C ATOM 867 C GLY A 58 10.038 4.125 0.520 1.00 0.00 C ATOM 868 O GLY A 58 10.408 2.959 0.659 1.00 0.00 O ATOM 0 H GLY A 58 9.488 4.188 3.503 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.072 5.584 1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 58 10.787 5.861 1.520 1.00 0.00 H new ATOM 872 N LEU A 59 9.619 4.622 -0.640 1.00 0.00 N ATOM 873 CA LEU A 59 9.565 3.814 -1.854 1.00 0.00 C ATOM 874 C LEU A 59 10.877 3.063 -2.070 1.00 0.00 C ATOM 875 O LEU A 59 10.878 1.892 -2.451 1.00 0.00 O ATOM 876 CB LEU A 59 9.256 4.710 -3.062 1.00 0.00 C ATOM 877 CG LEU A 59 9.626 4.132 -4.434 1.00 0.00 C ATOM 878 CD1 LEU A 59 8.976 2.773 -4.633 1.00 0.00 C ATOM 879 CD2 LEU A 59 9.219 5.091 -5.541 1.00 0.00 C ATOM 0 H LEU A 59 9.310 5.586 -0.765 1.00 0.00 H new ATOM 0 HA LEU A 59 8.770 3.076 -1.744 1.00 0.00 H new ATOM 0 HB2 LEU A 59 8.190 4.936 -3.060 1.00 0.00 H new ATOM 0 HB3 LEU A 59 9.783 5.656 -2.933 1.00 0.00 H new ATOM 0 HG LEU A 59 10.707 4.001 -4.475 1.00 0.00 H new ATOM 0 HD11 LEU A 59 9.250 2.379 -5.612 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.319 2.089 -3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.892 2.876 -4.573 1.00 0.00 H new ATOM 0 HD21 LEU A 59 9.489 4.666 -6.508 1.00 0.00 H new ATOM 0 HD22 LEU A 59 8.142 5.254 -5.504 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.734 6.042 -5.406 1.00 0.00 H new ATOM 891 N GLU A 60 11.991 3.748 -1.840 1.00 0.00 N ATOM 892 CA GLU A 60 13.306 3.152 -2.035 1.00 0.00 C ATOM 893 C GLU A 60 13.525 1.985 -1.079 1.00 0.00 C ATOM 894 O GLU A 60 14.176 1.001 -1.429 1.00 0.00 O ATOM 895 CB GLU A 60 14.396 4.206 -1.834 1.00 0.00 C ATOM 896 CG GLU A 60 14.520 5.178 -2.995 1.00 0.00 C ATOM 897 CD GLU A 60 15.323 4.611 -4.148 1.00 0.00 C ATOM 898 OE1 GLU A 60 16.569 4.602 -4.057 1.00 0.00 O ATOM 899 OE2 GLU A 60 14.707 4.174 -5.143 1.00 0.00 O ATOM 0 H GLU A 60 12.009 4.716 -1.519 1.00 0.00 H new ATOM 0 HA GLU A 60 13.359 2.772 -3.055 1.00 0.00 H new ATOM 0 HB2 GLU A 60 14.186 4.766 -0.923 1.00 0.00 H new ATOM 0 HB3 GLU A 60 15.353 3.705 -1.686 1.00 0.00 H new ATOM 0 HG2 GLU A 60 13.524 5.445 -3.348 1.00 0.00 H new ATOM 0 HG3 GLU A 60 14.992 6.097 -2.646 1.00 0.00 H new ATOM 906 N ALA A 61 12.974 2.098 0.124 1.00 0.00 N ATOM 907 CA ALA A 61 13.112 1.049 1.128 1.00 0.00 C ATOM 908 C ALA A 61 12.254 -0.164 0.785 1.00 0.00 C ATOM 909 O ALA A 61 12.620 -1.299 1.088 1.00 0.00 O ATOM 910 CB ALA A 61 12.747 1.583 2.502 1.00 0.00 C ATOM 0 H ALA A 61 12.428 2.904 0.428 1.00 0.00 H new ATOM 0 HA ALA A 61 14.154 0.729 1.138 1.00 0.00 H new ATOM 0 HB1 ALA A 61 12.855 0.789 3.241 1.00 0.00 H new ATOM 0 HB2 ALA A 61 13.409 2.410 2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 61 11.715 1.934 2.494 1.00 0.00 H new ATOM 916 N VAL A 62 11.108 0.080 0.155 1.00 0.00 N ATOM 917 CA VAL A 62 10.204 -1.001 -0.224 1.00 0.00 C ATOM 918 C VAL A 62 10.848 -1.895 -1.276 1.00 0.00 C ATOM 919 O VAL A 62 11.110 -3.071 -1.031 1.00 0.00 O ATOM 920 CB VAL A 62 8.867 -0.458 -0.760 1.00 0.00 C ATOM 921 CG1 VAL A 62 7.894 -1.597 -1.024 1.00 0.00 C ATOM 922 CG2 VAL A 62 8.275 0.545 0.218 1.00 0.00 C ATOM 0 H VAL A 62 10.785 1.012 -0.103 1.00 0.00 H new ATOM 0 HA VAL A 62 10.004 -1.585 0.674 1.00 0.00 H new ATOM 0 HB VAL A 62 9.052 0.053 -1.705 1.00 0.00 H new ATOM 0 HG11 VAL A 62 6.955 -1.193 -1.402 1.00 0.00 H new ATOM 0 HG12 VAL A 62 8.320 -2.276 -1.762 1.00 0.00 H new ATOM 0 HG13 VAL A 62 7.708 -2.139 -0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 62 7.330 0.921 -0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 62 8.102 0.059 1.178 1.00 0.00 H new ATOM 0 HG23 VAL A 62 8.968 1.375 0.352 1.00 0.00 H new ATOM 932 N ARG A 63 11.124 -1.333 -2.444 1.00 0.00 N ATOM 933 CA ARG A 63 11.787 -2.092 -3.499 1.00 0.00 C ATOM 934 C ARG A 63 13.082 -2.702 -2.968 1.00 0.00 C ATOM 935 O ARG A 63 13.438 -3.831 -3.307 1.00 0.00 O ATOM 936 CB ARG A 63 12.075 -1.219 -4.728 1.00 0.00 C ATOM 937 CG ARG A 63 12.289 0.253 -4.414 1.00 0.00 C ATOM 938 CD ARG A 63 13.126 0.937 -5.483 1.00 0.00 C ATOM 939 NE ARG A 63 12.413 1.045 -6.752 1.00 0.00 N ATOM 940 CZ ARG A 63 12.888 1.693 -7.811 1.00 0.00 C ATOM 941 NH1 ARG A 63 14.072 2.286 -7.752 1.00 0.00 N ATOM 942 NH2 ARG A 63 12.179 1.746 -8.931 1.00 0.00 N ATOM 0 H ARG A 63 10.903 -0.367 -2.685 1.00 0.00 H new ATOM 0 HA ARG A 63 11.114 -2.890 -3.812 1.00 0.00 H new ATOM 0 HB2 ARG A 63 12.962 -1.603 -5.232 1.00 0.00 H new ATOM 0 HB3 ARG A 63 11.245 -1.312 -5.428 1.00 0.00 H new ATOM 0 HG2 ARG A 63 11.324 0.752 -4.332 1.00 0.00 H new ATOM 0 HG3 ARG A 63 12.782 0.351 -3.447 1.00 0.00 H new ATOM 0 HD2 ARG A 63 13.408 1.932 -5.140 1.00 0.00 H new ATOM 0 HD3 ARG A 63 14.050 0.378 -5.633 1.00 0.00 H new ATOM 0 HE ARG A 63 11.499 0.598 -6.831 1.00 0.00 H new ATOM 0 HH11 ARG A 63 14.620 2.246 -6.893 1.00 0.00 H new ATOM 0 HH12 ARG A 63 14.435 2.783 -8.566 1.00 0.00 H new ATOM 0 HH21 ARG A 63 11.268 1.289 -8.980 1.00 0.00 H new ATOM 0 HH22 ARG A 63 12.545 2.244 -9.743 1.00 0.00 H new ATOM 956 N GLN A 64 13.779 -1.940 -2.128 1.00 0.00 N ATOM 957 CA GLN A 64 15.031 -2.393 -1.528 1.00 0.00 C ATOM 958 C GLN A 64 14.816 -3.590 -0.605 1.00 0.00 C ATOM 959 O GLN A 64 15.499 -4.607 -0.728 1.00 0.00 O ATOM 960 CB GLN A 64 15.685 -1.254 -0.744 1.00 0.00 C ATOM 961 CG GLN A 64 16.506 -0.316 -1.611 1.00 0.00 C ATOM 962 CD GLN A 64 16.908 0.951 -0.883 1.00 0.00 C ATOM 963 OE1 GLN A 64 16.743 1.063 0.332 1.00 0.00 O ATOM 964 NE2 GLN A 64 17.438 1.916 -1.625 1.00 0.00 N ATOM 0 H GLN A 64 13.496 -1.001 -1.847 1.00 0.00 H new ATOM 0 HA GLN A 64 15.687 -2.705 -2.341 1.00 0.00 H new ATOM 0 HB2 GLN A 64 14.909 -0.681 -0.236 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.327 -1.677 0.029 1.00 0.00 H new ATOM 0 HG2 GLN A 64 17.402 -0.834 -1.952 1.00 0.00 H new ATOM 0 HG3 GLN A 64 15.932 -0.053 -2.500 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.557 1.781 -2.629 1.00 0.00 H new ATOM 0 HE22 GLN A 64 17.727 2.793 -1.191 1.00 0.00 H new ATOM 973 N GLU A 65 13.886 -3.454 0.340 1.00 0.00 N ATOM 974 CA GLU A 65 13.626 -4.517 1.307 1.00 0.00 C ATOM 975 C GLU A 65 13.004 -5.734 0.633 1.00 0.00 C ATOM 976 O GLU A 65 13.211 -6.867 1.067 1.00 0.00 O ATOM 977 CB GLU A 65 12.720 -4.013 2.438 1.00 0.00 C ATOM 978 CG GLU A 65 11.260 -3.884 2.054 1.00 0.00 C ATOM 979 CD GLU A 65 10.536 -5.215 2.077 1.00 0.00 C ATOM 980 OE1 GLU A 65 10.347 -5.768 3.180 1.00 0.00 O ATOM 981 OE2 GLU A 65 10.155 -5.704 0.992 1.00 0.00 O ATOM 0 H GLU A 65 13.304 -2.624 0.455 1.00 0.00 H new ATOM 0 HA GLU A 65 14.582 -4.817 1.735 1.00 0.00 H new ATOM 0 HB2 GLU A 65 12.802 -4.694 3.285 1.00 0.00 H new ATOM 0 HB3 GLU A 65 13.083 -3.042 2.774 1.00 0.00 H new ATOM 0 HG2 GLU A 65 10.767 -3.194 2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 65 11.187 -3.451 1.056 1.00 0.00 H new ATOM 988 N MET A 66 12.234 -5.496 -0.423 1.00 0.00 N ATOM 989 CA MET A 66 11.602 -6.585 -1.156 1.00 0.00 C ATOM 990 C MET A 66 12.664 -7.540 -1.681 1.00 0.00 C ATOM 991 O MET A 66 12.448 -8.749 -1.761 1.00 0.00 O ATOM 992 CB MET A 66 10.764 -6.038 -2.312 1.00 0.00 C ATOM 993 CG MET A 66 9.289 -5.890 -1.976 1.00 0.00 C ATOM 994 SD MET A 66 8.471 -7.477 -1.721 1.00 0.00 S ATOM 995 CE MET A 66 6.765 -7.037 -2.044 1.00 0.00 C ATOM 0 H MET A 66 12.034 -4.565 -0.788 1.00 0.00 H new ATOM 0 HA MET A 66 10.941 -7.126 -0.479 1.00 0.00 H new ATOM 0 HB2 MET A 66 11.160 -5.067 -2.609 1.00 0.00 H new ATOM 0 HB3 MET A 66 10.868 -6.701 -3.171 1.00 0.00 H new ATOM 0 HG2 MET A 66 9.185 -5.283 -1.077 1.00 0.00 H new ATOM 0 HG3 MET A 66 8.789 -5.353 -2.782 1.00 0.00 H new ATOM 0 HE1 MET A 66 6.152 -7.302 -1.183 1.00 0.00 H new ATOM 0 HE2 MET A 66 6.694 -5.964 -2.224 1.00 0.00 H new ATOM 0 HE3 MET A 66 6.410 -7.577 -2.922 1.00 0.00 H new ATOM 1200 N VAL A 82 4.668 -7.095 4.750 1.00 0.00 N ATOM 1201 CA VAL A 82 3.304 -7.381 4.321 1.00 0.00 C ATOM 1202 C VAL A 82 2.386 -7.541 5.524 1.00 0.00 C ATOM 1203 O VAL A 82 1.199 -7.224 5.459 1.00 0.00 O ATOM 1204 CB VAL A 82 3.229 -8.658 3.463 1.00 0.00 C ATOM 1205 CG1 VAL A 82 1.831 -8.828 2.888 1.00 0.00 C ATOM 1206 CG2 VAL A 82 4.269 -8.623 2.354 1.00 0.00 C ATOM 0 HA VAL A 82 2.979 -6.535 3.716 1.00 0.00 H new ATOM 0 HB VAL A 82 3.445 -9.515 4.100 1.00 0.00 H new ATOM 0 HG11 VAL A 82 1.794 -9.735 2.284 1.00 0.00 H new ATOM 0 HG12 VAL A 82 1.110 -8.904 3.702 1.00 0.00 H new ATOM 0 HG13 VAL A 82 1.586 -7.967 2.266 1.00 0.00 H new ATOM 0 HG21 VAL A 82 4.199 -9.534 1.760 1.00 0.00 H new ATOM 0 HG22 VAL A 82 4.090 -7.759 1.715 1.00 0.00 H new ATOM 0 HG23 VAL A 82 5.265 -8.551 2.791 1.00 0.00 H new ATOM 1216 N GLY A 83 2.948 -8.022 6.627 1.00 0.00 N ATOM 1217 CA GLY A 83 2.169 -8.186 7.837 1.00 0.00 C ATOM 1218 C GLY A 83 1.778 -6.851 8.432 1.00 0.00 C ATOM 1219 O GLY A 83 0.659 -6.680 8.917 1.00 0.00 O ATOM 0 H GLY A 83 3.926 -8.300 6.704 1.00 0.00 H new ATOM 0 HA2 GLY A 83 1.271 -8.764 7.617 1.00 0.00 H new ATOM 0 HA3 GLY A 83 2.744 -8.756 8.567 1.00 0.00 H new ATOM 1223 N ALA A 84 2.702 -5.897 8.382 1.00 0.00 N ATOM 1224 CA ALA A 84 2.444 -4.556 8.887 1.00 0.00 C ATOM 1225 C ALA A 84 1.376 -3.863 8.048 1.00 0.00 C ATOM 1226 O ALA A 84 0.356 -3.413 8.569 1.00 0.00 O ATOM 1227 CB ALA A 84 3.726 -3.737 8.899 1.00 0.00 C ATOM 0 H ALA A 84 3.637 -6.029 7.996 1.00 0.00 H new ATOM 0 HA ALA A 84 2.077 -4.639 9.910 1.00 0.00 H new ATOM 0 HB1 ALA A 84 3.516 -2.737 9.279 1.00 0.00 H new ATOM 0 HB2 ALA A 84 4.462 -4.222 9.541 1.00 0.00 H new ATOM 0 HB3 ALA A 84 4.121 -3.664 7.886 1.00 0.00 H new ATOM 1233 N LEU A 85 1.614 -3.792 6.741 1.00 0.00 N ATOM 1234 CA LEU A 85 0.668 -3.169 5.824 1.00 0.00 C ATOM 1235 C LEU A 85 -0.722 -3.769 5.999 1.00 0.00 C ATOM 1236 O LEU A 85 -1.726 -3.059 5.953 1.00 0.00 O ATOM 1237 CB LEU A 85 1.135 -3.345 4.377 1.00 0.00 C ATOM 1238 CG LEU A 85 0.109 -2.952 3.311 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -0.401 -1.539 3.553 1.00 0.00 C ATOM 1240 CD2 LEU A 85 0.713 -3.072 1.920 1.00 0.00 C ATOM 0 H LEU A 85 2.455 -4.159 6.294 1.00 0.00 H new ATOM 0 HA LEU A 85 0.620 -2.104 6.053 1.00 0.00 H new ATOM 0 HB2 LEU A 85 2.037 -2.751 4.228 1.00 0.00 H new ATOM 0 HB3 LEU A 85 1.412 -4.388 4.225 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.736 -3.637 3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.129 -1.278 2.785 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -0.873 -1.486 4.534 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.434 -0.839 3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.030 -2.789 1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 85 1.577 -2.412 1.840 1.00 0.00 H new ATOM 0 HD23 LEU A 85 1.026 -4.102 1.747 1.00 0.00 H new ATOM 1252 N MET A 86 -0.772 -5.081 6.210 1.00 0.00 N ATOM 1253 CA MET A 86 -2.039 -5.771 6.413 1.00 0.00 C ATOM 1254 C MET A 86 -2.827 -5.106 7.534 1.00 0.00 C ATOM 1255 O MET A 86 -4.055 -5.038 7.490 1.00 0.00 O ATOM 1256 CB MET A 86 -1.797 -7.245 6.742 1.00 0.00 C ATOM 1257 CG MET A 86 -1.759 -8.143 5.517 1.00 0.00 C ATOM 1258 SD MET A 86 -1.686 -9.894 5.940 1.00 0.00 S ATOM 1259 CE MET A 86 -1.354 -10.618 4.336 1.00 0.00 C ATOM 0 H MET A 86 0.049 -5.685 6.245 1.00 0.00 H new ATOM 0 HA MET A 86 -2.618 -5.710 5.492 1.00 0.00 H new ATOM 0 HB2 MET A 86 -0.854 -7.338 7.280 1.00 0.00 H new ATOM 0 HB3 MET A 86 -2.583 -7.593 7.413 1.00 0.00 H new ATOM 0 HG2 MET A 86 -2.644 -7.957 4.908 1.00 0.00 H new ATOM 0 HG3 MET A 86 -0.893 -7.884 4.908 1.00 0.00 H new ATOM 0 HE1 MET A 86 -1.543 -11.691 4.375 1.00 0.00 H new ATOM 0 HE2 MET A 86 -2.004 -10.162 3.589 1.00 0.00 H new ATOM 0 HE3 MET A 86 -0.313 -10.442 4.066 1.00 0.00 H new ATOM 1269 N HIS A 87 -2.106 -4.603 8.530 1.00 0.00 N ATOM 1270 CA HIS A 87 -2.728 -3.916 9.653 1.00 0.00 C ATOM 1271 C HIS A 87 -3.141 -2.506 9.249 1.00 0.00 C ATOM 1272 O HIS A 87 -4.248 -2.060 9.553 1.00 0.00 O ATOM 1273 CB HIS A 87 -1.764 -3.856 10.840 1.00 0.00 C ATOM 1274 CG HIS A 87 -2.417 -4.148 12.155 1.00 0.00 C ATOM 1275 ND1 HIS A 87 -3.310 -3.288 12.760 1.00 0.00 N ATOM 1276 CD2 HIS A 87 -2.304 -5.213 12.984 1.00 0.00 C ATOM 1277 CE1 HIS A 87 -3.718 -3.811 13.902 1.00 0.00 C ATOM 1278 NE2 HIS A 87 -3.122 -4.978 14.061 1.00 0.00 N ATOM 0 H HIS A 87 -1.089 -4.659 8.581 1.00 0.00 H new ATOM 0 HA HIS A 87 -3.617 -4.473 9.948 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -0.956 -4.570 10.678 1.00 0.00 H new ATOM 0 HB3 HIS A 87 -1.311 -2.865 10.880 1.00 0.00 H new ATOM 0 HD2 HIS A 87 -1.686 -6.084 12.827 1.00 0.00 H new ATOM 0 HE1 HIS A 87 -4.420 -3.361 14.589 1.00 0.00 H new ATOM 0 HE2 HIS A 87 -3.249 -5.604 14.856 1.00 0.00 H new ATOM 1287 N VAL A 88 -2.246 -1.815 8.550 1.00 0.00 N ATOM 1288 CA VAL A 88 -2.523 -0.464 8.081 1.00 0.00 C ATOM 1289 C VAL A 88 -3.820 -0.428 7.284 1.00 0.00 C ATOM 1290 O VAL A 88 -4.597 0.521 7.384 1.00 0.00 O ATOM 1291 CB VAL A 88 -1.377 0.075 7.205 1.00 0.00 C ATOM 1292 CG1 VAL A 88 -1.661 1.505 6.770 1.00 0.00 C ATOM 1293 CG2 VAL A 88 -0.052 -0.013 7.947 1.00 0.00 C ATOM 0 H VAL A 88 -1.324 -2.169 8.297 1.00 0.00 H new ATOM 0 HA VAL A 88 -2.618 0.170 8.963 1.00 0.00 H new ATOM 0 HB VAL A 88 -1.307 -0.543 6.310 1.00 0.00 H new ATOM 0 HG11 VAL A 88 -0.839 1.867 6.152 1.00 0.00 H new ATOM 0 HG12 VAL A 88 -2.587 1.533 6.196 1.00 0.00 H new ATOM 0 HG13 VAL A 88 -1.760 2.140 7.650 1.00 0.00 H new ATOM 0 HG21 VAL A 88 0.746 0.372 7.313 1.00 0.00 H new ATOM 0 HG22 VAL A 88 -0.107 0.578 8.861 1.00 0.00 H new ATOM 0 HG23 VAL A 88 0.155 -1.053 8.200 1.00 0.00 H new ATOM 1303 N MET A 89 -4.051 -1.476 6.499 1.00 0.00 N ATOM 1304 CA MET A 89 -5.267 -1.578 5.702 1.00 0.00 C ATOM 1305 C MET A 89 -6.489 -1.637 6.609 1.00 0.00 C ATOM 1306 O MET A 89 -7.577 -1.198 6.237 1.00 0.00 O ATOM 1307 CB MET A 89 -5.215 -2.818 4.807 1.00 0.00 C ATOM 1308 CG MET A 89 -4.188 -2.719 3.692 1.00 0.00 C ATOM 1309 SD MET A 89 -4.472 -1.304 2.612 1.00 0.00 S ATOM 1310 CE MET A 89 -6.072 -1.721 1.923 1.00 0.00 C ATOM 0 H MET A 89 -3.413 -2.265 6.398 1.00 0.00 H new ATOM 0 HA MET A 89 -5.342 -0.694 5.069 1.00 0.00 H new ATOM 0 HB2 MET A 89 -4.990 -3.690 5.421 1.00 0.00 H new ATOM 0 HB3 MET A 89 -6.200 -2.982 4.369 1.00 0.00 H new ATOM 0 HG2 MET A 89 -3.191 -2.645 4.127 1.00 0.00 H new ATOM 0 HG3 MET A 89 -4.211 -3.634 3.100 1.00 0.00 H new ATOM 0 HE1 MET A 89 -6.149 -1.318 0.913 1.00 0.00 H new ATOM 0 HE2 MET A 89 -6.183 -2.805 1.891 1.00 0.00 H new ATOM 0 HE3 MET A 89 -6.859 -1.294 2.545 1.00 0.00 H new