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 47 LYS NZ :NH3+ 173:sc= -1.24 (180deg=-1.35) USER MOD Set 1.2: A 50 TYR OH : rot -93:sc= 0.197 USER MOD Single : A 14 GLN : amide:sc= -0.0347 K(o=-0.035,f=-1.6!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -2.27! C(o=-2.3!,f=-10!) USER MOD Single : A 28 SER OG : rot 180:sc= -0.998 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0492 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.357 K(o=-0.36,f=-1.8!) USER MOD Single : A 41 THR OG1 : rot -79:sc= 0.647 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0526 USER MOD Single : A 46 SER OG : rot 120:sc= -0.104 USER MOD Single : A 56 GLN : amide:sc= 0.0171 K(o=0.017,f=-0.77) USER MOD Single : A 64 GLN : amide:sc= -0.61 K(o=-0.61,f=0) USER MOD Single : A 66 MET CE :methyl -144:sc= -0.267 (180deg=-1.56) USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 89 MET CE :methyl -133:sc= -2.36 (180deg=-6.15!) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 -2.131 -10.209 -4.082 1.00 0.00 N ATOM 150 CA TRP A 11 -0.856 -9.713 -4.590 1.00 0.00 C ATOM 151 C TRP A 11 0.145 -10.864 -4.724 1.00 0.00 C ATOM 152 O TRP A 11 0.031 -11.881 -4.041 1.00 0.00 O ATOM 153 CB TRP A 11 -0.315 -8.576 -3.692 1.00 0.00 C ATOM 154 CG TRP A 11 0.784 -8.955 -2.732 1.00 0.00 C ATOM 155 CD1 TRP A 11 1.974 -8.304 -2.568 1.00 0.00 C ATOM 156 CD2 TRP A 11 0.807 -10.063 -1.820 1.00 0.00 C ATOM 157 NE1 TRP A 11 2.731 -8.933 -1.612 1.00 0.00 N ATOM 158 CE2 TRP A 11 2.039 -10.014 -1.138 1.00 0.00 C ATOM 159 CE3 TRP A 11 -0.092 -11.087 -1.507 1.00 0.00 C ATOM 160 CZ2 TRP A 11 2.393 -10.948 -0.169 1.00 0.00 C ATOM 161 CZ3 TRP A 11 0.264 -12.017 -0.548 1.00 0.00 C ATOM 162 CH2 TRP A 11 1.496 -11.940 0.113 1.00 0.00 C ATOM 0 HA TRP A 11 -1.009 -9.292 -5.584 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.052 -7.776 -4.335 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.146 -8.167 -3.118 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.275 -7.421 -3.112 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.659 -8.642 -1.305 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.048 -11.150 -2.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.343 -10.891 0.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.420 -12.817 -0.304 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.742 -12.679 0.861 1.00 0.00 H new ATOM 173 N ASP A 12 1.100 -10.713 -5.631 1.00 0.00 N ATOM 174 CA ASP A 12 2.109 -11.743 -5.845 1.00 0.00 C ATOM 175 C ASP A 12 3.304 -11.523 -4.920 1.00 0.00 C ATOM 176 O ASP A 12 3.717 -10.388 -4.687 1.00 0.00 O ATOM 177 CB ASP A 12 2.572 -11.748 -7.305 1.00 0.00 C ATOM 178 CG ASP A 12 1.443 -11.457 -8.275 1.00 0.00 C ATOM 179 OD1 ASP A 12 0.983 -10.297 -8.320 1.00 0.00 O ATOM 180 OD2 ASP A 12 1.019 -12.390 -8.989 1.00 0.00 O ATOM 0 H ASP A 12 1.198 -9.892 -6.228 1.00 0.00 H new ATOM 0 HA ASP A 12 1.661 -12.710 -5.616 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.359 -11.005 -7.435 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.008 -12.719 -7.541 1.00 0.00 H new ATOM 185 N PRO A 13 3.866 -12.610 -4.365 1.00 0.00 N ATOM 186 CA PRO A 13 5.003 -12.530 -3.447 1.00 0.00 C ATOM 187 C PRO A 13 6.330 -12.332 -4.174 1.00 0.00 C ATOM 188 O PRO A 13 7.236 -11.674 -3.664 1.00 0.00 O ATOM 189 CB PRO A 13 4.977 -13.889 -2.752 1.00 0.00 C ATOM 190 CG PRO A 13 4.406 -14.816 -3.770 1.00 0.00 C ATOM 191 CD PRO A 13 3.429 -14.004 -4.581 1.00 0.00 C ATOM 0 HA PRO A 13 4.924 -11.679 -2.770 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.977 -14.199 -2.449 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.364 -13.863 -1.851 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.191 -15.227 -4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.908 -15.659 -3.292 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.463 -14.275 -5.636 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.404 -14.159 -4.245 1.00 0.00 H new ATOM 199 N GLN A 14 6.439 -12.914 -5.364 1.00 0.00 N ATOM 200 CA GLN A 14 7.661 -12.816 -6.154 1.00 0.00 C ATOM 201 C GLN A 14 7.593 -11.646 -7.131 1.00 0.00 C ATOM 202 O GLN A 14 8.574 -10.927 -7.321 1.00 0.00 O ATOM 203 CB GLN A 14 7.902 -14.119 -6.918 1.00 0.00 C ATOM 204 CG GLN A 14 7.986 -15.343 -6.021 1.00 0.00 C ATOM 205 CD GLN A 14 9.332 -15.472 -5.336 1.00 0.00 C ATOM 206 OE1 GLN A 14 10.318 -14.872 -5.763 1.00 0.00 O ATOM 207 NE2 GLN A 14 9.380 -16.258 -4.267 1.00 0.00 N ATOM 0 H GLN A 14 5.696 -13.458 -5.802 1.00 0.00 H new ATOM 0 HA GLN A 14 8.491 -12.642 -5.469 1.00 0.00 H new ATOM 0 HB2 GLN A 14 7.097 -14.262 -7.639 1.00 0.00 H new ATOM 0 HB3 GLN A 14 8.828 -14.031 -7.487 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.202 -15.290 -5.266 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.797 -16.238 -6.614 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.538 -16.737 -3.948 1.00 0.00 H new ATOM 0 HE22 GLN A 14 10.259 -16.383 -3.765 1.00 0.00 H new ATOM 216 N ASN A 15 6.432 -11.463 -7.752 1.00 0.00 N ATOM 217 CA ASN A 15 6.246 -10.384 -8.716 1.00 0.00 C ATOM 218 C ASN A 15 5.820 -9.095 -8.020 1.00 0.00 C ATOM 219 O ASN A 15 6.075 -7.997 -8.516 1.00 0.00 O ATOM 220 CB ASN A 15 5.200 -10.779 -9.761 1.00 0.00 C ATOM 221 CG ASN A 15 5.696 -11.864 -10.697 1.00 0.00 C ATOM 222 OD1 ASN A 15 6.627 -11.652 -11.475 1.00 0.00 O ATOM 223 ND2 ASN A 15 5.072 -13.034 -10.629 1.00 0.00 N ATOM 0 H ASN A 15 5.608 -12.046 -7.606 1.00 0.00 H new ATOM 0 HA ASN A 15 7.201 -10.209 -9.212 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.298 -11.124 -9.255 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.923 -9.900 -10.343 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.359 -13.801 -11.236 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.305 -13.165 -9.969 1.00 0.00 H new ATOM 230 N GLY A 16 5.169 -9.235 -6.871 1.00 0.00 N ATOM 231 CA GLY A 16 4.715 -8.073 -6.129 1.00 0.00 C ATOM 232 C GLY A 16 3.234 -7.812 -6.315 1.00 0.00 C ATOM 233 O GLY A 16 2.445 -8.745 -6.446 1.00 0.00 O ATOM 0 H GLY A 16 4.947 -10.132 -6.440 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.926 -8.217 -5.069 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.279 -7.197 -6.450 1.00 0.00 H new ATOM 237 N PHE A 17 2.855 -6.538 -6.335 1.00 0.00 N ATOM 238 CA PHE A 17 1.458 -6.160 -6.503 1.00 0.00 C ATOM 239 C PHE A 17 1.058 -6.193 -7.974 1.00 0.00 C ATOM 240 O PHE A 17 1.820 -5.773 -8.845 1.00 0.00 O ATOM 241 CB PHE A 17 1.212 -4.765 -5.925 1.00 0.00 C ATOM 242 CG PHE A 17 0.146 -4.736 -4.868 1.00 0.00 C ATOM 243 CD1 PHE A 17 -1.093 -5.313 -5.099 1.00 0.00 C ATOM 244 CD2 PHE A 17 0.383 -4.136 -3.642 1.00 0.00 C ATOM 245 CE1 PHE A 17 -2.076 -5.289 -4.128 1.00 0.00 C ATOM 246 CE2 PHE A 17 -0.596 -4.110 -2.666 1.00 0.00 C ATOM 247 CZ PHE A 17 -1.827 -4.687 -2.910 1.00 0.00 C ATOM 0 H PHE A 17 3.496 -5.751 -6.237 1.00 0.00 H new ATOM 0 HA PHE A 17 0.845 -6.882 -5.963 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.142 -4.386 -5.502 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.930 -4.090 -6.733 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.292 -5.787 -6.049 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.344 -3.683 -3.446 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.038 -5.740 -4.321 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.398 -3.639 -1.714 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.594 -4.667 -2.150 1.00 0.00 H new ATOM 257 N ASP A 18 -0.141 -6.700 -8.243 1.00 0.00 N ATOM 258 CA ASP A 18 -0.640 -6.799 -9.609 1.00 0.00 C ATOM 259 C ASP A 18 -1.094 -5.441 -10.131 1.00 0.00 C ATOM 260 O ASP A 18 -2.265 -5.251 -10.460 1.00 0.00 O ATOM 261 CB ASP A 18 -1.801 -7.791 -9.678 1.00 0.00 C ATOM 262 CG ASP A 18 -1.901 -8.470 -11.030 1.00 0.00 C ATOM 263 OD1 ASP A 18 -1.148 -8.080 -11.947 1.00 0.00 O ATOM 264 OD2 ASP A 18 -2.732 -9.392 -11.171 1.00 0.00 O ATOM 0 H ASP A 18 -0.785 -7.049 -7.533 1.00 0.00 H new ATOM 0 HA ASP A 18 0.177 -7.153 -10.237 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.676 -8.547 -8.903 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.734 -7.269 -9.466 1.00 0.00 H new ATOM 269 N VAL A 19 -0.160 -4.502 -10.214 1.00 0.00 N ATOM 270 CA VAL A 19 -0.463 -3.165 -10.713 1.00 0.00 C ATOM 271 C VAL A 19 -1.186 -3.235 -12.054 1.00 0.00 C ATOM 272 O VAL A 19 -1.920 -2.318 -12.423 1.00 0.00 O ATOM 273 CB VAL A 19 0.811 -2.313 -10.871 1.00 0.00 C ATOM 274 CG1 VAL A 19 1.222 -1.719 -9.532 1.00 0.00 C ATOM 275 CG2 VAL A 19 1.942 -3.136 -11.469 1.00 0.00 C ATOM 0 H VAL A 19 0.813 -4.641 -9.943 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.110 -2.692 -9.974 1.00 0.00 H new ATOM 0 HB VAL A 19 0.594 -1.494 -11.557 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.124 -1.120 -9.661 1.00 0.00 H new ATOM 0 HG12 VAL A 19 0.419 -1.088 -9.152 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.419 -2.523 -8.822 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.831 -2.513 -11.571 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.163 -3.980 -10.815 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.644 -3.506 -12.450 1.00 0.00 H new ATOM 285 N ASN A 20 -0.981 -4.333 -12.773 1.00 0.00 N ATOM 286 CA ASN A 20 -1.616 -4.527 -14.070 1.00 0.00 C ATOM 287 C ASN A 20 -3.100 -4.849 -13.913 1.00 0.00 C ATOM 288 O ASN A 20 -3.885 -4.665 -14.843 1.00 0.00 O ATOM 289 CB ASN A 20 -0.917 -5.653 -14.835 1.00 0.00 C ATOM 290 CG ASN A 20 0.112 -5.131 -15.817 1.00 0.00 C ATOM 291 OD1 ASN A 20 -0.100 -5.158 -17.030 1.00 0.00 O ATOM 292 ND2 ASN A 20 1.237 -4.653 -15.298 1.00 0.00 N ATOM 0 H ASN A 20 -0.380 -5.102 -12.479 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.525 -3.598 -14.633 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.431 -6.324 -14.126 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.662 -6.241 -15.371 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.967 -4.289 -15.911 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.371 -4.650 -14.287 1.00 0.00 H new ATOM 299 N ASN A 21 -3.481 -5.330 -12.732 1.00 0.00 N ATOM 300 CA ASN A 21 -4.871 -5.679 -12.465 1.00 0.00 C ATOM 301 C ASN A 21 -5.373 -5.023 -11.180 1.00 0.00 C ATOM 302 O ASN A 21 -6.361 -5.466 -10.595 1.00 0.00 O ATOM 303 CB ASN A 21 -5.023 -7.199 -12.365 1.00 0.00 C ATOM 304 CG ASN A 21 -4.525 -7.914 -13.606 1.00 0.00 C ATOM 305 OD1 ASN A 21 -3.596 -7.454 -14.271 1.00 0.00 O ATOM 306 ND2 ASN A 21 -5.142 -9.046 -13.924 1.00 0.00 N ATOM 0 H ASN A 21 -2.848 -5.486 -11.948 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.473 -5.308 -13.294 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.473 -7.560 -11.496 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.072 -7.446 -12.203 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.851 -9.572 -14.748 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.907 -9.390 -13.344 1.00 0.00 H new ATOM 313 N LEU A 22 -4.689 -3.968 -10.742 1.00 0.00 N ATOM 314 CA LEU A 22 -5.084 -3.254 -9.532 1.00 0.00 C ATOM 315 C LEU A 22 -6.370 -2.464 -9.753 1.00 0.00 C ATOM 316 O LEU A 22 -6.741 -2.169 -10.889 1.00 0.00 O ATOM 317 CB LEU A 22 -3.967 -2.318 -9.069 1.00 0.00 C ATOM 318 CG LEU A 22 -2.852 -2.995 -8.269 1.00 0.00 C ATOM 319 CD1 LEU A 22 -1.849 -1.963 -7.775 1.00 0.00 C ATOM 320 CD2 LEU A 22 -3.436 -3.773 -7.099 1.00 0.00 C ATOM 0 H LEU A 22 -3.862 -3.591 -11.205 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.267 -3.996 -8.755 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.528 -1.839 -9.944 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.404 -1.528 -8.459 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.332 -3.694 -8.924 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.063 -2.462 -7.208 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.409 -1.446 -8.628 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.356 -1.241 -7.135 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.630 -4.249 -6.540 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.979 -3.092 -6.444 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.118 -4.537 -7.474 1.00 0.00 H new ATOM 332 N ASP A 23 -7.054 -2.136 -8.661 1.00 0.00 N ATOM 333 CA ASP A 23 -8.304 -1.390 -8.737 1.00 0.00 C ATOM 334 C ASP A 23 -8.041 0.112 -8.806 1.00 0.00 C ATOM 335 O ASP A 23 -7.126 0.621 -8.158 1.00 0.00 O ATOM 336 CB ASP A 23 -9.189 -1.708 -7.530 1.00 0.00 C ATOM 337 CG ASP A 23 -10.625 -1.265 -7.734 1.00 0.00 C ATOM 338 OD1 ASP A 23 -11.358 -1.950 -8.477 1.00 0.00 O ATOM 339 OD2 ASP A 23 -11.015 -0.231 -7.151 1.00 0.00 O ATOM 0 H ASP A 23 -6.763 -2.375 -7.713 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.821 -1.693 -9.648 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.166 -2.781 -7.339 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.782 -1.218 -6.645 1.00 0.00 H new ATOM 344 N PRO A 24 -8.846 0.845 -9.595 1.00 0.00 N ATOM 345 CA PRO A 24 -8.691 2.294 -9.753 1.00 0.00 C ATOM 346 C PRO A 24 -8.739 3.035 -8.422 1.00 0.00 C ATOM 347 O PRO A 24 -8.278 4.171 -8.319 1.00 0.00 O ATOM 348 CB PRO A 24 -9.883 2.694 -10.626 1.00 0.00 C ATOM 349 CG PRO A 24 -10.283 1.448 -11.336 1.00 0.00 C ATOM 350 CD PRO A 24 -9.957 0.315 -10.406 1.00 0.00 C ATOM 0 HA PRO A 24 -7.724 2.548 -10.187 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.702 3.082 -10.020 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.609 3.478 -11.331 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -11.346 1.461 -11.577 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.744 1.346 -12.278 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.813 0.045 -9.787 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.663 -0.581 -10.953 1.00 0.00 H new ATOM 358 N ASP A 25 -9.304 2.390 -7.408 1.00 0.00 N ATOM 359 CA ASP A 25 -9.416 3.000 -6.089 1.00 0.00 C ATOM 360 C ASP A 25 -8.116 2.859 -5.306 1.00 0.00 C ATOM 361 O ASP A 25 -7.544 3.850 -4.851 1.00 0.00 O ATOM 362 CB ASP A 25 -10.566 2.364 -5.305 1.00 0.00 C ATOM 363 CG ASP A 25 -11.920 2.678 -5.909 1.00 0.00 C ATOM 364 OD1 ASP A 25 -12.045 2.618 -7.150 1.00 0.00 O ATOM 365 OD2 ASP A 25 -12.856 2.984 -5.141 1.00 0.00 O ATOM 0 H ASP A 25 -9.690 1.448 -7.473 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.620 4.062 -6.228 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.427 1.283 -5.274 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.540 2.719 -4.275 1.00 0.00 H new ATOM 370 N LEU A 26 -7.666 1.621 -5.130 1.00 0.00 N ATOM 371 CA LEU A 26 -6.441 1.354 -4.385 1.00 0.00 C ATOM 372 C LEU A 26 -5.209 1.801 -5.166 1.00 0.00 C ATOM 373 O LEU A 26 -4.245 2.297 -4.585 1.00 0.00 O ATOM 374 CB LEU A 26 -6.335 -0.132 -4.040 1.00 0.00 C ATOM 375 CG LEU A 26 -6.148 -1.065 -5.235 1.00 0.00 C ATOM 376 CD1 LEU A 26 -4.670 -1.328 -5.479 1.00 0.00 C ATOM 377 CD2 LEU A 26 -6.896 -2.370 -5.006 1.00 0.00 C ATOM 0 H LEU A 26 -8.130 0.788 -5.492 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.484 1.929 -3.460 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.498 -0.271 -3.356 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.237 -0.430 -3.505 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.559 -0.583 -6.122 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.555 -1.994 -6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.162 -0.386 -5.683 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.232 -1.793 -4.595 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.755 -3.026 -5.865 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.512 -2.857 -4.110 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.959 -2.163 -4.879 1.00 0.00 H new ATOM 389 N ARG A 27 -5.236 1.616 -6.481 1.00 0.00 N ATOM 390 CA ARG A 27 -4.114 2.022 -7.318 1.00 0.00 C ATOM 391 C ARG A 27 -3.869 3.520 -7.180 1.00 0.00 C ATOM 392 O ARG A 27 -2.726 3.978 -7.187 1.00 0.00 O ATOM 393 CB ARG A 27 -4.369 1.653 -8.782 1.00 0.00 C ATOM 394 CG ARG A 27 -5.383 2.547 -9.478 1.00 0.00 C ATOM 395 CD ARG A 27 -4.707 3.705 -10.195 1.00 0.00 C ATOM 396 NE ARG A 27 -5.671 4.693 -10.669 1.00 0.00 N ATOM 397 CZ ARG A 27 -5.384 5.629 -11.568 1.00 0.00 C ATOM 398 NH1 ARG A 27 -4.167 5.702 -12.088 1.00 0.00 N ATOM 399 NH2 ARG A 27 -6.316 6.492 -11.949 1.00 0.00 N ATOM 0 H ARG A 27 -6.014 1.192 -6.986 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.223 1.490 -6.983 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.426 1.698 -9.327 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.716 0.621 -8.831 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.956 1.959 -10.195 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.091 2.935 -8.745 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.998 4.185 -9.520 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.134 3.323 -11.040 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.617 4.664 -10.289 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.448 5.039 -11.798 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.949 6.421 -12.778 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.254 6.438 -11.552 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.095 7.210 -12.639 1.00 0.00 H new ATOM 413 N SER A 28 -4.953 4.276 -7.042 1.00 0.00 N ATOM 414 CA SER A 28 -4.863 5.720 -6.870 1.00 0.00 C ATOM 415 C SER A 28 -4.145 6.063 -5.569 1.00 0.00 C ATOM 416 O SER A 28 -3.381 7.025 -5.503 1.00 0.00 O ATOM 417 CB SER A 28 -6.261 6.344 -6.876 1.00 0.00 C ATOM 418 OG SER A 28 -6.193 7.755 -6.766 1.00 0.00 O ATOM 0 H SER A 28 -5.905 3.911 -7.046 1.00 0.00 H new ATOM 0 HA SER A 28 -4.289 6.128 -7.702 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.779 6.073 -7.796 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.846 5.940 -6.050 1.00 0.00 H new ATOM 0 HG SER A 28 -7.099 8.128 -6.774 1.00 0.00 H new ATOM 424 N LEU A 29 -4.396 5.265 -4.535 1.00 0.00 N ATOM 425 CA LEU A 29 -3.770 5.476 -3.236 1.00 0.00 C ATOM 426 C LEU A 29 -2.250 5.472 -3.365 1.00 0.00 C ATOM 427 O LEU A 29 -1.583 6.438 -2.995 1.00 0.00 O ATOM 428 CB LEU A 29 -4.218 4.394 -2.247 1.00 0.00 C ATOM 429 CG LEU A 29 -3.389 4.298 -0.965 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.510 5.582 -0.163 1.00 0.00 C ATOM 431 CD2 LEU A 29 -3.822 3.098 -0.136 1.00 0.00 C ATOM 0 H LEU A 29 -5.029 4.466 -4.573 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.083 6.449 -2.859 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.257 4.581 -1.975 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -4.189 3.429 -2.752 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.342 4.160 -1.236 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.915 5.500 0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.147 6.419 -0.760 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.554 5.750 0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.221 3.047 0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.874 3.201 0.131 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.682 2.186 -0.716 1.00 0.00 H new ATOM 443 N PHE A 30 -1.710 4.379 -3.898 1.00 0.00 N ATOM 444 CA PHE A 30 -0.269 4.249 -4.084 1.00 0.00 C ATOM 445 C PHE A 30 0.306 5.493 -4.752 1.00 0.00 C ATOM 446 O PHE A 30 1.347 6.006 -4.341 1.00 0.00 O ATOM 447 CB PHE A 30 0.045 3.008 -4.922 1.00 0.00 C ATOM 448 CG PHE A 30 -0.472 1.734 -4.316 1.00 0.00 C ATOM 449 CD1 PHE A 30 -0.503 1.570 -2.941 1.00 0.00 C ATOM 450 CD2 PHE A 30 -0.930 0.702 -5.120 1.00 0.00 C ATOM 451 CE1 PHE A 30 -0.979 0.402 -2.378 1.00 0.00 C ATOM 452 CE2 PHE A 30 -1.407 -0.469 -4.563 1.00 0.00 C ATOM 453 CZ PHE A 30 -1.431 -0.620 -3.190 1.00 0.00 C ATOM 0 H PHE A 30 -2.249 3.571 -4.208 1.00 0.00 H new ATOM 0 HA PHE A 30 0.194 4.142 -3.103 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.386 3.131 -5.915 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.124 2.929 -5.051 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.151 2.365 -2.301 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.914 0.814 -6.194 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.998 0.288 -1.304 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.761 -1.266 -5.201 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.802 -1.535 -2.753 1.00 0.00 H new ATOM 463 N SER A 31 -0.387 5.983 -5.774 1.00 0.00 N ATOM 464 CA SER A 31 0.043 7.184 -6.480 1.00 0.00 C ATOM 465 C SER A 31 0.054 8.385 -5.540 1.00 0.00 C ATOM 466 O SER A 31 1.087 9.025 -5.344 1.00 0.00 O ATOM 467 CB SER A 31 -0.877 7.463 -7.669 1.00 0.00 C ATOM 468 OG SER A 31 -1.613 6.307 -8.028 1.00 0.00 O ATOM 0 H SER A 31 -1.247 5.568 -6.131 1.00 0.00 H new ATOM 0 HA SER A 31 1.056 7.018 -6.848 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.564 8.272 -7.419 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.285 7.799 -8.520 1.00 0.00 H new ATOM 0 HG SER A 31 -2.195 6.513 -8.789 1.00 0.00 H new ATOM 474 N ARG A 32 -1.105 8.682 -4.958 1.00 0.00 N ATOM 475 CA ARG A 32 -1.233 9.802 -4.034 1.00 0.00 C ATOM 476 C ARG A 32 -0.230 9.680 -2.892 1.00 0.00 C ATOM 477 O ARG A 32 0.222 10.682 -2.339 1.00 0.00 O ATOM 478 CB ARG A 32 -2.655 9.867 -3.473 1.00 0.00 C ATOM 479 CG ARG A 32 -3.672 10.431 -4.452 1.00 0.00 C ATOM 480 CD ARG A 32 -4.851 9.490 -4.638 1.00 0.00 C ATOM 481 NE ARG A 32 -6.124 10.204 -4.670 1.00 0.00 N ATOM 482 CZ ARG A 32 -6.481 11.030 -5.648 1.00 0.00 C ATOM 483 NH1 ARG A 32 -5.664 11.243 -6.670 1.00 0.00 N ATOM 484 NH2 ARG A 32 -7.657 11.642 -5.605 1.00 0.00 N ATOM 0 H ARG A 32 -1.969 8.161 -5.111 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.024 10.720 -4.583 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.966 8.865 -3.177 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.653 10.480 -2.571 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.029 11.396 -4.091 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.192 10.608 -5.414 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.726 8.932 -5.566 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.865 8.762 -3.827 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.776 10.061 -3.899 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.760 10.773 -6.707 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.940 11.877 -7.420 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.288 11.479 -4.821 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.930 12.276 -6.356 1.00 0.00 H new ATOM 498 N ALA A 33 0.113 8.444 -2.544 1.00 0.00 N ATOM 499 CA ALA A 33 1.064 8.189 -1.468 1.00 0.00 C ATOM 500 C ALA A 33 2.511 8.298 -1.951 1.00 0.00 C ATOM 501 O ALA A 33 3.444 8.048 -1.188 1.00 0.00 O ATOM 502 CB ALA A 33 0.815 6.816 -0.863 1.00 0.00 C ATOM 0 H ALA A 33 -0.253 7.604 -2.991 1.00 0.00 H new ATOM 0 HA ALA A 33 0.912 8.953 -0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.531 6.637 -0.061 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.198 6.773 -0.462 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.933 6.053 -1.632 1.00 0.00 H new ATOM 508 N GLY A 34 2.700 8.669 -3.217 1.00 0.00 N ATOM 509 CA GLY A 34 4.042 8.794 -3.756 1.00 0.00 C ATOM 510 C GLY A 34 4.632 7.464 -4.194 1.00 0.00 C ATOM 511 O GLY A 34 5.794 7.401 -4.597 1.00 0.00 O ATOM 0 H GLY A 34 1.950 8.884 -3.875 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.024 9.475 -4.607 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.690 9.242 -3.003 1.00 0.00 H new ATOM 515 N ILE A 35 3.838 6.398 -4.116 1.00 0.00 N ATOM 516 CA ILE A 35 4.299 5.074 -4.516 1.00 0.00 C ATOM 517 C ILE A 35 4.112 4.864 -6.015 1.00 0.00 C ATOM 518 O ILE A 35 3.352 5.585 -6.662 1.00 0.00 O ATOM 519 CB ILE A 35 3.550 3.967 -3.750 1.00 0.00 C ATOM 520 CG1 ILE A 35 3.556 4.263 -2.248 1.00 0.00 C ATOM 521 CG2 ILE A 35 4.176 2.609 -4.028 1.00 0.00 C ATOM 522 CD1 ILE A 35 2.721 3.297 -1.435 1.00 0.00 C ATOM 0 H ILE A 35 2.875 6.427 -3.780 1.00 0.00 H new ATOM 0 HA ILE A 35 5.360 5.015 -4.274 1.00 0.00 H new ATOM 0 HB ILE A 35 2.516 3.945 -4.095 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.584 4.236 -1.885 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.187 5.275 -2.085 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.634 1.839 -3.479 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.125 2.397 -5.096 1.00 0.00 H new ATOM 0 HG23 ILE A 35 5.218 2.617 -3.709 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.773 3.569 -0.381 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.685 3.340 -1.770 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.103 2.285 -1.568 1.00 0.00 H new ATOM 534 N SER A 36 4.807 3.872 -6.565 1.00 0.00 N ATOM 535 CA SER A 36 4.719 3.581 -7.991 1.00 0.00 C ATOM 536 C SER A 36 4.834 2.083 -8.252 1.00 0.00 C ATOM 537 O SER A 36 5.104 1.302 -7.340 1.00 0.00 O ATOM 538 CB SER A 36 5.815 4.328 -8.752 1.00 0.00 C ATOM 539 OG SER A 36 5.386 4.673 -10.057 1.00 0.00 O ATOM 0 H SER A 36 5.435 3.258 -6.046 1.00 0.00 H new ATOM 0 HA SER A 36 3.744 3.917 -8.345 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.091 5.230 -8.206 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.708 3.706 -8.812 1.00 0.00 H new ATOM 0 HG SER A 36 6.104 5.151 -10.522 1.00 0.00 H new ATOM 545 N GLU A 37 4.618 1.688 -9.504 1.00 0.00 N ATOM 546 CA GLU A 37 4.691 0.282 -9.885 1.00 0.00 C ATOM 547 C GLU A 37 6.019 -0.332 -9.458 1.00 0.00 C ATOM 548 O GLU A 37 6.071 -1.485 -9.030 1.00 0.00 O ATOM 549 CB GLU A 37 4.506 0.130 -11.396 1.00 0.00 C ATOM 550 CG GLU A 37 3.050 0.122 -11.830 1.00 0.00 C ATOM 551 CD GLU A 37 2.768 1.115 -12.940 1.00 0.00 C ATOM 552 OE1 GLU A 37 3.069 0.799 -14.110 1.00 0.00 O ATOM 553 OE2 GLU A 37 2.249 2.211 -12.639 1.00 0.00 O ATOM 0 H GLU A 37 4.391 2.322 -10.271 1.00 0.00 H new ATOM 0 HA GLU A 37 3.888 -0.248 -9.373 1.00 0.00 H new ATOM 0 HB2 GLU A 37 5.023 0.946 -11.901 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.979 -0.797 -11.721 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.780 -0.879 -12.166 1.00 0.00 H new ATOM 0 HG3 GLU A 37 2.418 0.352 -10.972 1.00 0.00 H new ATOM 560 N ALA A 38 7.090 0.446 -9.569 1.00 0.00 N ATOM 561 CA ALA A 38 8.415 -0.025 -9.185 1.00 0.00 C ATOM 562 C ALA A 38 8.405 -0.557 -7.756 1.00 0.00 C ATOM 563 O ALA A 38 8.928 -1.636 -7.479 1.00 0.00 O ATOM 564 CB ALA A 38 9.438 1.091 -9.331 1.00 0.00 C ATOM 0 H ALA A 38 7.067 1.403 -9.921 1.00 0.00 H new ATOM 0 HA ALA A 38 8.695 -0.841 -9.851 1.00 0.00 H new ATOM 0 HB1 ALA A 38 10.422 0.723 -9.040 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.467 1.424 -10.368 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.159 1.927 -8.689 1.00 0.00 H new ATOM 570 N GLN A 39 7.794 0.205 -6.854 1.00 0.00 N ATOM 571 CA GLN A 39 7.700 -0.195 -5.456 1.00 0.00 C ATOM 572 C GLN A 39 6.599 -1.233 -5.266 1.00 0.00 C ATOM 573 O GLN A 39 6.719 -2.136 -4.439 1.00 0.00 O ATOM 574 CB GLN A 39 7.430 1.023 -4.571 1.00 0.00 C ATOM 575 CG GLN A 39 8.610 1.978 -4.475 1.00 0.00 C ATOM 576 CD GLN A 39 8.510 2.913 -3.286 1.00 0.00 C ATOM 577 OE1 GLN A 39 8.891 2.560 -2.170 1.00 0.00 O ATOM 578 NE2 GLN A 39 7.997 4.115 -3.520 1.00 0.00 N ATOM 0 H GLN A 39 7.357 1.102 -7.067 1.00 0.00 H new ATOM 0 HA GLN A 39 8.651 -0.640 -5.164 1.00 0.00 H new ATOM 0 HB2 GLN A 39 6.567 1.562 -4.962 1.00 0.00 H new ATOM 0 HB3 GLN A 39 7.166 0.683 -3.570 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.533 1.403 -4.403 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.672 2.566 -5.391 1.00 0.00 H new ATOM 0 HE21 GLN A 39 7.694 4.366 -4.461 1.00 0.00 H new ATOM 0 HE22 GLN A 39 7.906 4.788 -2.759 1.00 0.00 H new ATOM 587 N LEU A 40 5.533 -1.109 -6.049 1.00 0.00 N ATOM 588 CA LEU A 40 4.417 -2.042 -5.968 1.00 0.00 C ATOM 589 C LEU A 40 4.816 -3.414 -6.504 1.00 0.00 C ATOM 590 O LEU A 40 4.220 -4.427 -6.143 1.00 0.00 O ATOM 591 CB LEU A 40 3.217 -1.507 -6.751 1.00 0.00 C ATOM 592 CG LEU A 40 2.514 -0.304 -6.119 1.00 0.00 C ATOM 593 CD1 LEU A 40 1.481 0.270 -7.077 1.00 0.00 C ATOM 594 CD2 LEU A 40 1.862 -0.698 -4.802 1.00 0.00 C ATOM 0 H LEU A 40 5.419 -0.373 -6.746 1.00 0.00 H new ATOM 0 HA LEU A 40 4.140 -2.146 -4.919 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.550 -1.229 -7.751 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.491 -2.312 -6.868 1.00 0.00 H new ATOM 0 HG LEU A 40 3.260 0.464 -5.915 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.990 1.125 -6.613 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.974 0.589 -7.995 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.738 -0.493 -7.311 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.367 0.170 -4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.127 -1.483 -4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.624 -1.064 -4.114 1.00 0.00 H new ATOM 606 N THR A 41 5.840 -3.440 -7.352 1.00 0.00 N ATOM 607 CA THR A 41 6.320 -4.688 -7.933 1.00 0.00 C ATOM 608 C THR A 41 7.488 -5.268 -7.132 1.00 0.00 C ATOM 609 O THR A 41 7.920 -6.393 -7.384 1.00 0.00 O ATOM 610 CB THR A 41 6.745 -4.461 -9.384 1.00 0.00 C ATOM 611 OG1 THR A 41 7.877 -3.611 -9.447 1.00 0.00 O ATOM 612 CG2 THR A 41 5.657 -3.845 -10.237 1.00 0.00 C ATOM 0 H THR A 41 6.353 -2.611 -7.652 1.00 0.00 H new ATOM 0 HA THR A 41 5.502 -5.407 -7.902 1.00 0.00 H new ATOM 0 HB THR A 41 6.973 -5.451 -9.777 1.00 0.00 H new ATOM 0 HG1 THR A 41 7.594 -2.680 -9.329 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.024 -3.711 -11.254 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.788 -4.503 -10.249 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.374 -2.877 -9.823 1.00 0.00 H new ATOM 620 N ASP A 42 7.989 -4.507 -6.157 1.00 0.00 N ATOM 621 CA ASP A 42 9.098 -4.963 -5.327 1.00 0.00 C ATOM 622 C ASP A 42 8.599 -5.883 -4.218 1.00 0.00 C ATOM 623 O ASP A 42 7.798 -5.478 -3.378 1.00 0.00 O ATOM 624 CB ASP A 42 9.831 -3.766 -4.718 1.00 0.00 C ATOM 625 CG ASP A 42 11.263 -4.092 -4.345 1.00 0.00 C ATOM 626 OD1 ASP A 42 11.467 -4.799 -3.335 1.00 0.00 O ATOM 627 OD2 ASP A 42 12.182 -3.641 -5.061 1.00 0.00 O ATOM 0 H ASP A 42 7.644 -3.576 -5.926 1.00 0.00 H new ATOM 0 HA ASP A 42 9.789 -5.521 -5.959 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.823 -2.939 -5.428 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.295 -3.429 -3.831 1.00 0.00 H new ATOM 632 N ALA A 43 9.078 -7.121 -4.219 1.00 0.00 N ATOM 633 CA ALA A 43 8.667 -8.101 -3.220 1.00 0.00 C ATOM 634 C ALA A 43 8.754 -7.530 -1.808 1.00 0.00 C ATOM 635 O ALA A 43 7.945 -7.865 -0.942 1.00 0.00 O ATOM 636 CB ALA A 43 9.517 -9.357 -3.335 1.00 0.00 C ATOM 0 H ALA A 43 9.752 -7.471 -4.900 1.00 0.00 H new ATOM 0 HA ALA A 43 7.625 -8.357 -3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 43 9.200 -10.081 -2.584 1.00 0.00 H new ATOM 0 HB2 ALA A 43 9.396 -9.789 -4.329 1.00 0.00 H new ATOM 0 HB3 ALA A 43 10.565 -9.103 -3.175 1.00 0.00 H new ATOM 642 N GLU A 44 9.743 -6.673 -1.578 1.00 0.00 N ATOM 643 CA GLU A 44 9.941 -6.071 -0.263 1.00 0.00 C ATOM 644 C GLU A 44 8.872 -5.023 0.037 1.00 0.00 C ATOM 645 O GLU A 44 8.132 -5.140 1.014 1.00 0.00 O ATOM 646 CB GLU A 44 11.329 -5.434 -0.180 1.00 0.00 C ATOM 647 CG GLU A 44 11.571 -4.669 1.111 1.00 0.00 C ATOM 648 CD GLU A 44 13.017 -4.245 1.274 1.00 0.00 C ATOM 649 OE1 GLU A 44 13.571 -3.648 0.328 1.00 0.00 O ATOM 650 OE2 GLU A 44 13.596 -4.512 2.349 1.00 0.00 O ATOM 0 H GLU A 44 10.419 -6.380 -2.283 1.00 0.00 H new ATOM 0 HA GLU A 44 9.859 -6.862 0.482 1.00 0.00 H new ATOM 0 HB2 GLU A 44 12.084 -6.214 -0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.460 -4.757 -1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.933 -3.786 1.131 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.281 -5.291 1.958 1.00 0.00 H new ATOM 657 N THR A 45 8.804 -3.996 -0.802 1.00 0.00 N ATOM 658 CA THR A 45 7.840 -2.916 -0.616 1.00 0.00 C ATOM 659 C THR A 45 6.412 -3.399 -0.845 1.00 0.00 C ATOM 660 O THR A 45 5.479 -2.936 -0.194 1.00 0.00 O ATOM 661 CB THR A 45 8.158 -1.759 -1.563 1.00 0.00 C ATOM 662 OG1 THR A 45 9.525 -1.777 -1.937 1.00 0.00 O ATOM 663 CG2 THR A 45 7.861 -0.400 -0.970 1.00 0.00 C ATOM 0 H THR A 45 9.405 -3.888 -1.619 1.00 0.00 H new ATOM 0 HA THR A 45 7.918 -2.571 0.415 1.00 0.00 H new ATOM 0 HB THR A 45 7.511 -1.908 -2.427 1.00 0.00 H new ATOM 0 HG1 THR A 45 9.708 -1.030 -2.544 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.110 0.375 -1.695 1.00 0.00 H new ATOM 0 HG22 THR A 45 6.802 -0.336 -0.719 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.457 -0.258 -0.068 1.00 0.00 H new ATOM 671 N SER A 46 6.241 -4.328 -1.774 1.00 0.00 N ATOM 672 CA SER A 46 4.919 -4.861 -2.075 1.00 0.00 C ATOM 673 C SER A 46 4.293 -5.474 -0.829 1.00 0.00 C ATOM 674 O SER A 46 3.109 -5.281 -0.558 1.00 0.00 O ATOM 675 CB SER A 46 5.006 -5.909 -3.186 1.00 0.00 C ATOM 676 OG SER A 46 5.466 -7.151 -2.683 1.00 0.00 O ATOM 0 H SER A 46 6.997 -4.727 -2.331 1.00 0.00 H new ATOM 0 HA SER A 46 4.289 -4.039 -2.415 1.00 0.00 H new ATOM 0 HB2 SER A 46 4.026 -6.040 -3.644 1.00 0.00 H new ATOM 0 HB3 SER A 46 5.679 -5.559 -3.968 1.00 0.00 H new ATOM 0 HG SER A 46 4.787 -7.840 -2.841 1.00 0.00 H new ATOM 682 N LYS A 47 5.103 -6.207 -0.071 1.00 0.00 N ATOM 683 CA LYS A 47 4.641 -6.856 1.150 1.00 0.00 C ATOM 684 C LYS A 47 4.137 -5.837 2.169 1.00 0.00 C ATOM 685 O LYS A 47 3.019 -5.951 2.670 1.00 0.00 O ATOM 686 CB LYS A 47 5.766 -7.697 1.750 1.00 0.00 C ATOM 687 CG LYS A 47 5.290 -8.736 2.738 1.00 0.00 C ATOM 688 CD LYS A 47 4.706 -8.075 3.955 1.00 0.00 C ATOM 689 CE LYS A 47 4.633 -9.030 5.134 1.00 0.00 C ATOM 690 NZ LYS A 47 3.362 -8.883 5.893 1.00 0.00 N ATOM 0 H LYS A 47 6.088 -6.366 -0.283 1.00 0.00 H new ATOM 0 HA LYS A 47 3.805 -7.506 0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.304 -8.195 0.944 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.476 -7.036 2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.542 -9.376 2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 47 6.122 -9.378 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.312 -7.210 4.225 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.707 -7.705 3.724 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.725 -10.055 4.776 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.476 -8.848 5.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 3.300 -9.630 6.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.340 -7.952 6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.556 -8.964 5.240 1.00 0.00 H new ATOM 704 N LEU A 48 4.963 -4.843 2.481 1.00 0.00 N ATOM 705 CA LEU A 48 4.579 -3.825 3.453 1.00 0.00 C ATOM 706 C LEU A 48 3.401 -3.002 2.940 1.00 0.00 C ATOM 707 O LEU A 48 2.569 -2.539 3.721 1.00 0.00 O ATOM 708 CB LEU A 48 5.766 -2.911 3.788 1.00 0.00 C ATOM 709 CG LEU A 48 6.057 -1.799 2.777 1.00 0.00 C ATOM 710 CD1 LEU A 48 5.096 -0.634 2.966 1.00 0.00 C ATOM 711 CD2 LEU A 48 7.496 -1.325 2.909 1.00 0.00 C ATOM 0 H LEU A 48 5.893 -4.721 2.080 1.00 0.00 H new ATOM 0 HA LEU A 48 4.271 -4.334 4.366 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.585 -2.454 4.761 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.659 -3.528 3.888 1.00 0.00 H new ATOM 0 HG LEU A 48 5.914 -2.202 1.775 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.321 0.145 2.237 1.00 0.00 H new ATOM 0 HD12 LEU A 48 4.072 -0.980 2.823 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.206 -0.231 3.973 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.687 -0.534 2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.662 -0.941 3.916 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.172 -2.159 2.723 1.00 0.00 H new ATOM 723 N ILE A 49 3.336 -2.818 1.624 1.00 0.00 N ATOM 724 CA ILE A 49 2.260 -2.043 1.015 1.00 0.00 C ATOM 725 C ILE A 49 0.915 -2.763 1.138 1.00 0.00 C ATOM 726 O ILE A 49 -0.002 -2.262 1.788 1.00 0.00 O ATOM 727 CB ILE A 49 2.560 -1.728 -0.470 1.00 0.00 C ATOM 728 CG1 ILE A 49 3.768 -0.795 -0.573 1.00 0.00 C ATOM 729 CG2 ILE A 49 1.355 -1.094 -1.158 1.00 0.00 C ATOM 730 CD1 ILE A 49 4.474 -0.865 -1.909 1.00 0.00 C ATOM 0 H ILE A 49 4.014 -3.194 0.961 1.00 0.00 H new ATOM 0 HA ILE A 49 2.198 -1.101 1.560 1.00 0.00 H new ATOM 0 HB ILE A 49 2.782 -2.668 -0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 49 3.441 0.230 -0.397 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.477 -1.043 0.217 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.599 -0.885 -2.200 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.509 -1.779 -1.114 1.00 0.00 H new ATOM 0 HG23 ILE A 49 1.095 -0.164 -0.653 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.320 -0.177 -1.910 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.832 -1.881 -2.079 1.00 0.00 H new ATOM 0 HD13 ILE A 49 3.780 -0.588 -2.702 1.00 0.00 H new ATOM 742 N TYR A 50 0.788 -3.928 0.506 1.00 0.00 N ATOM 743 CA TYR A 50 -0.472 -4.668 0.548 1.00 0.00 C ATOM 744 C TYR A 50 -0.934 -4.847 1.994 1.00 0.00 C ATOM 745 O TYR A 50 -2.115 -4.695 2.303 1.00 0.00 O ATOM 746 CB TYR A 50 -0.348 -6.023 -0.177 1.00 0.00 C ATOM 747 CG TYR A 50 0.056 -7.195 0.698 1.00 0.00 C ATOM 748 CD1 TYR A 50 1.368 -7.361 1.113 1.00 0.00 C ATOM 749 CD2 TYR A 50 -0.883 -8.138 1.097 1.00 0.00 C ATOM 750 CE1 TYR A 50 1.736 -8.430 1.908 1.00 0.00 C ATOM 751 CE2 TYR A 50 -0.524 -9.211 1.891 1.00 0.00 C ATOM 752 CZ TYR A 50 0.786 -9.352 2.293 1.00 0.00 C ATOM 753 OH TYR A 50 1.149 -10.419 3.083 1.00 0.00 O ATOM 0 H TYR A 50 1.529 -4.375 -0.033 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.229 -4.089 0.019 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.305 -6.254 -0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.383 -5.921 -0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 50 2.115 -6.643 0.810 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -1.910 -8.031 0.782 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.762 -8.542 2.226 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.266 -9.935 2.194 1.00 0.00 H new ATOM 0 HH TYR A 50 1.363 -11.189 2.515 1.00 0.00 H new ATOM 763 N ASP A 51 0.016 -5.136 2.880 1.00 0.00 N ATOM 764 CA ASP A 51 -0.289 -5.310 4.294 1.00 0.00 C ATOM 765 C ASP A 51 -1.043 -4.102 4.838 1.00 0.00 C ATOM 766 O ASP A 51 -1.886 -4.235 5.724 1.00 0.00 O ATOM 767 CB ASP A 51 0.997 -5.521 5.094 1.00 0.00 C ATOM 768 CG ASP A 51 1.243 -6.981 5.415 1.00 0.00 C ATOM 769 OD1 ASP A 51 1.208 -7.809 4.480 1.00 0.00 O ATOM 770 OD2 ASP A 51 1.472 -7.298 6.601 1.00 0.00 O ATOM 0 H ASP A 51 1.001 -5.254 2.643 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.922 -6.191 4.397 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.842 -5.128 4.529 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.942 -4.952 6.022 1.00 0.00 H new ATOM 775 N PHE A 52 -0.742 -2.924 4.300 1.00 0.00 N ATOM 776 CA PHE A 52 -1.414 -1.705 4.730 1.00 0.00 C ATOM 777 C PHE A 52 -2.898 -1.780 4.398 1.00 0.00 C ATOM 778 O PHE A 52 -3.746 -1.401 5.206 1.00 0.00 O ATOM 779 CB PHE A 52 -0.785 -0.477 4.066 1.00 0.00 C ATOM 780 CG PHE A 52 -1.534 0.798 4.330 1.00 0.00 C ATOM 781 CD1 PHE A 52 -1.284 1.541 5.473 1.00 0.00 C ATOM 782 CD2 PHE A 52 -2.494 1.247 3.439 1.00 0.00 C ATOM 783 CE1 PHE A 52 -1.976 2.712 5.718 1.00 0.00 C ATOM 784 CE2 PHE A 52 -3.189 2.417 3.679 1.00 0.00 C ATOM 785 CZ PHE A 52 -2.930 3.150 4.820 1.00 0.00 C ATOM 0 H PHE A 52 -0.042 -2.789 3.571 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.297 -1.609 5.809 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.240 -0.367 4.421 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.733 -0.642 2.990 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.541 1.201 6.179 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.702 0.676 2.546 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.771 3.284 6.611 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.934 2.758 2.975 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.472 4.064 5.010 1.00 0.00 H new ATOM 795 N ILE A 53 -3.205 -2.290 3.210 1.00 0.00 N ATOM 796 CA ILE A 53 -4.589 -2.454 2.788 1.00 0.00 C ATOM 797 C ILE A 53 -5.362 -3.285 3.809 1.00 0.00 C ATOM 798 O ILE A 53 -6.582 -3.167 3.927 1.00 0.00 O ATOM 799 CB ILE A 53 -4.678 -3.130 1.404 1.00 0.00 C ATOM 800 CG1 ILE A 53 -3.954 -2.281 0.356 1.00 0.00 C ATOM 801 CG2 ILE A 53 -6.130 -3.348 1.002 1.00 0.00 C ATOM 802 CD1 ILE A 53 -4.006 -2.866 -1.038 1.00 0.00 C ATOM 0 H ILE A 53 -2.515 -2.596 2.524 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.031 -1.460 2.718 1.00 0.00 H new ATOM 0 HB ILE A 53 -4.193 -4.104 1.463 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -4.396 -1.285 0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -2.912 -2.163 0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.169 -3.826 0.023 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.619 -3.987 1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -6.643 -2.387 0.957 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -3.473 -2.211 -1.727 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -3.538 -3.850 -1.037 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -5.045 -2.958 -1.355 1.00 0.00 H new ATOM 814 N GLU A 54 -4.638 -4.116 4.555 1.00 0.00 N ATOM 815 CA GLU A 54 -5.247 -4.956 5.576 1.00 0.00 C ATOM 816 C GLU A 54 -5.601 -4.135 6.812 1.00 0.00 C ATOM 817 O GLU A 54 -6.615 -4.382 7.463 1.00 0.00 O ATOM 818 CB GLU A 54 -4.302 -6.097 5.958 1.00 0.00 C ATOM 819 CG GLU A 54 -4.886 -7.056 6.982 1.00 0.00 C ATOM 820 CD GLU A 54 -3.958 -8.214 7.294 1.00 0.00 C ATOM 821 OE1 GLU A 54 -2.896 -8.316 6.643 1.00 0.00 O ATOM 822 OE2 GLU A 54 -4.292 -9.020 8.187 1.00 0.00 O ATOM 0 H GLU A 54 -3.627 -4.224 4.469 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.165 -5.378 5.167 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.038 -6.655 5.060 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.378 -5.675 6.354 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.103 -6.512 7.901 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.834 -7.445 6.610 1.00 0.00 H new ATOM 829 N ASP A 55 -4.761 -3.151 7.125 1.00 0.00 N ATOM 830 CA ASP A 55 -4.995 -2.293 8.281 1.00 0.00 C ATOM 831 C ASP A 55 -6.148 -1.327 8.015 1.00 0.00 C ATOM 832 O ASP A 55 -6.810 -0.862 8.943 1.00 0.00 O ATOM 833 CB ASP A 55 -3.715 -1.523 8.648 1.00 0.00 C ATOM 834 CG ASP A 55 -3.456 -0.318 7.758 1.00 0.00 C ATOM 835 OD1 ASP A 55 -4.316 0.587 7.718 1.00 0.00 O ATOM 836 OD2 ASP A 55 -2.387 -0.274 7.117 1.00 0.00 O ATOM 0 H ASP A 55 -3.917 -2.930 6.597 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.271 -2.925 9.125 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.784 -1.191 9.684 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.863 -2.200 8.586 1.00 0.00 H new ATOM 841 N GLN A 56 -6.380 -1.030 6.740 1.00 0.00 N ATOM 842 CA GLN A 56 -7.451 -0.122 6.347 1.00 0.00 C ATOM 843 C GLN A 56 -8.776 -0.862 6.165 1.00 0.00 C ATOM 844 O GLN A 56 -9.722 -0.320 5.594 1.00 0.00 O ATOM 845 CB GLN A 56 -7.080 0.600 5.052 1.00 0.00 C ATOM 846 CG GLN A 56 -6.114 1.755 5.259 1.00 0.00 C ATOM 847 CD GLN A 56 -6.588 2.727 6.322 1.00 0.00 C ATOM 848 OE1 GLN A 56 -7.266 3.710 6.022 1.00 0.00 O ATOM 849 NE2 GLN A 56 -6.233 2.456 7.573 1.00 0.00 N ATOM 0 H GLN A 56 -5.840 -1.406 5.961 1.00 0.00 H new ATOM 0 HA GLN A 56 -7.578 0.607 7.147 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -6.636 -0.116 4.360 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -7.988 0.976 4.582 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -5.138 1.361 5.541 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -5.983 2.288 4.317 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -5.670 1.630 7.776 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -6.523 3.074 8.331 1.00 0.00 H new ATOM 858 N GLY A 57 -8.842 -2.099 6.650 1.00 0.00 N ATOM 859 CA GLY A 57 -10.057 -2.878 6.520 1.00 0.00 C ATOM 860 C GLY A 57 -10.021 -3.823 5.332 1.00 0.00 C ATOM 861 O GLY A 57 -11.055 -4.352 4.922 1.00 0.00 O ATOM 0 H GLY A 57 -8.077 -2.573 7.129 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -10.215 -3.453 7.432 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -10.907 -2.204 6.417 1.00 0.00 H new ATOM 865 N GLY A 58 -8.830 -4.037 4.778 1.00 0.00 N ATOM 866 CA GLY A 58 -8.686 -4.943 3.653 1.00 0.00 C ATOM 867 C GLY A 58 -8.967 -4.283 2.317 1.00 0.00 C ATOM 868 O GLY A 58 -9.455 -3.154 2.261 1.00 0.00 O ATOM 0 H GLY A 58 -7.963 -3.599 5.089 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.673 -5.346 3.646 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.364 -5.786 3.784 1.00 0.00 H new ATOM 872 N LEU A 59 -8.658 -4.997 1.240 1.00 0.00 N ATOM 873 CA LEU A 59 -8.881 -4.496 -0.112 1.00 0.00 C ATOM 874 C LEU A 59 -10.297 -3.945 -0.262 1.00 0.00 C ATOM 875 O LEU A 59 -10.511 -2.920 -0.909 1.00 0.00 O ATOM 876 CB LEU A 59 -8.633 -5.619 -1.129 1.00 0.00 C ATOM 877 CG LEU A 59 -9.239 -5.404 -2.521 1.00 0.00 C ATOM 878 CD1 LEU A 59 -8.705 -4.124 -3.144 1.00 0.00 C ATOM 879 CD2 LEU A 59 -8.950 -6.598 -3.417 1.00 0.00 C ATOM 0 H LEU A 59 -8.250 -5.931 1.278 1.00 0.00 H new ATOM 0 HA LEU A 59 -8.182 -3.682 -0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -7.557 -5.753 -1.239 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -9.030 -6.548 -0.720 1.00 0.00 H new ATOM 0 HG LEU A 59 -10.320 -5.308 -2.416 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -9.146 -3.988 -4.131 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -8.964 -3.275 -2.511 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -7.621 -4.189 -3.237 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.387 -6.429 -4.401 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -7.872 -6.726 -3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.383 -7.496 -2.977 1.00 0.00 H new ATOM 891 N GLU A 60 -11.260 -4.638 0.334 1.00 0.00 N ATOM 892 CA GLU A 60 -12.658 -4.233 0.255 1.00 0.00 C ATOM 893 C GLU A 60 -12.888 -2.896 0.953 1.00 0.00 C ATOM 894 O GLU A 60 -13.704 -2.087 0.511 1.00 0.00 O ATOM 895 CB GLU A 60 -13.550 -5.304 0.883 1.00 0.00 C ATOM 896 CG GLU A 60 -13.666 -6.567 0.048 1.00 0.00 C ATOM 897 CD GLU A 60 -14.744 -6.470 -1.013 1.00 0.00 C ATOM 898 OE1 GLU A 60 -15.880 -6.079 -0.672 1.00 0.00 O ATOM 899 OE2 GLU A 60 -14.453 -6.788 -2.186 1.00 0.00 O ATOM 0 H GLU A 60 -11.098 -5.485 0.879 1.00 0.00 H new ATOM 0 HA GLU A 60 -12.915 -4.116 -0.798 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -13.155 -5.563 1.865 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -14.546 -4.889 1.039 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -12.708 -6.770 -0.431 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -13.881 -7.412 0.702 1.00 0.00 H new ATOM 906 N ALA A 61 -12.175 -2.676 2.053 1.00 0.00 N ATOM 907 CA ALA A 61 -12.323 -1.447 2.825 1.00 0.00 C ATOM 908 C ALA A 61 -11.697 -0.250 2.115 1.00 0.00 C ATOM 909 O ALA A 61 -12.210 0.865 2.200 1.00 0.00 O ATOM 910 CB ALA A 61 -11.711 -1.618 4.205 1.00 0.00 C ATOM 0 H ALA A 61 -11.490 -3.331 2.429 1.00 0.00 H new ATOM 0 HA ALA A 61 -13.390 -1.248 2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.828 -0.694 4.772 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -12.215 -2.431 4.728 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.651 -1.852 4.106 1.00 0.00 H new ATOM 916 N VAL A 62 -10.584 -0.479 1.425 1.00 0.00 N ATOM 917 CA VAL A 62 -9.896 0.599 0.723 1.00 0.00 C ATOM 918 C VAL A 62 -10.759 1.152 -0.403 1.00 0.00 C ATOM 919 O VAL A 62 -11.169 2.311 -0.370 1.00 0.00 O ATOM 920 CB VAL A 62 -8.544 0.136 0.153 1.00 0.00 C ATOM 921 CG1 VAL A 62 -7.775 1.318 -0.419 1.00 0.00 C ATOM 922 CG2 VAL A 62 -7.733 -0.568 1.229 1.00 0.00 C ATOM 0 H VAL A 62 -10.142 -1.394 1.337 1.00 0.00 H new ATOM 0 HA VAL A 62 -9.710 1.386 1.454 1.00 0.00 H new ATOM 0 HB VAL A 62 -8.728 -0.571 -0.655 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -6.821 0.973 -0.818 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.357 1.779 -1.217 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -7.595 2.050 0.368 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -6.779 -0.891 0.813 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -7.554 0.118 2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -8.284 -1.437 1.590 1.00 0.00 H new ATOM 932 N ARG A 63 -11.057 0.315 -1.390 1.00 0.00 N ATOM 933 CA ARG A 63 -11.908 0.734 -2.500 1.00 0.00 C ATOM 934 C ARG A 63 -13.202 1.347 -1.971 1.00 0.00 C ATOM 935 O ARG A 63 -13.650 2.391 -2.444 1.00 0.00 O ATOM 936 CB ARG A 63 -12.226 -0.444 -3.425 1.00 0.00 C ATOM 937 CG ARG A 63 -12.332 -1.777 -2.708 1.00 0.00 C ATOM 938 CD ARG A 63 -13.483 -2.613 -3.245 1.00 0.00 C ATOM 939 NE ARG A 63 -13.237 -3.081 -4.606 1.00 0.00 N ATOM 940 CZ ARG A 63 -14.109 -3.801 -5.305 1.00 0.00 C ATOM 941 NH1 ARG A 63 -15.276 -4.135 -4.770 1.00 0.00 N ATOM 942 NH2 ARG A 63 -13.815 -4.190 -6.538 1.00 0.00 N ATOM 0 H ARG A 63 -10.727 -0.648 -1.446 1.00 0.00 H new ATOM 0 HA ARG A 63 -11.366 1.484 -3.076 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -13.165 -0.245 -3.941 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -11.451 -0.514 -4.188 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -11.398 -2.327 -2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -12.473 -1.606 -1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -13.643 -3.470 -2.591 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -14.399 -2.022 -3.226 1.00 0.00 H new ATOM 0 HE ARG A 63 -12.347 -2.842 -5.044 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -15.505 -3.839 -3.821 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -15.944 -4.687 -5.308 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.918 -3.937 -6.952 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -14.486 -4.742 -7.072 1.00 0.00 H new ATOM 956 N GLN A 64 -13.790 0.686 -0.978 1.00 0.00 N ATOM 957 CA GLN A 64 -15.024 1.159 -0.362 1.00 0.00 C ATOM 958 C GLN A 64 -14.825 2.512 0.317 1.00 0.00 C ATOM 959 O GLN A 64 -15.584 3.451 0.079 1.00 0.00 O ATOM 960 CB GLN A 64 -15.533 0.137 0.658 1.00 0.00 C ATOM 961 CG GLN A 64 -16.285 -1.025 0.031 1.00 0.00 C ATOM 962 CD GLN A 64 -16.980 -1.894 1.061 1.00 0.00 C ATOM 963 OE1 GLN A 64 -17.939 -1.468 1.704 1.00 0.00 O ATOM 964 NE2 GLN A 64 -16.496 -3.120 1.224 1.00 0.00 N ATOM 0 H GLN A 64 -13.429 -0.182 -0.582 1.00 0.00 H new ATOM 0 HA GLN A 64 -15.764 1.281 -1.153 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -14.686 -0.252 1.224 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -16.187 0.641 1.369 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -17.024 -0.638 -0.671 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -15.589 -1.636 -0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -15.699 -3.432 0.669 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -16.921 -3.750 1.904 1.00 0.00 H new ATOM 973 N GLU A 65 -13.818 2.598 1.184 1.00 0.00 N ATOM 974 CA GLU A 65 -13.549 3.832 1.917 1.00 0.00 C ATOM 975 C GLU A 65 -13.003 4.917 0.991 1.00 0.00 C ATOM 976 O GLU A 65 -13.112 6.108 1.285 1.00 0.00 O ATOM 977 CB GLU A 65 -12.575 3.571 3.074 1.00 0.00 C ATOM 978 CG GLU A 65 -11.116 3.475 2.655 1.00 0.00 C ATOM 979 CD GLU A 65 -10.321 2.520 3.524 1.00 0.00 C ATOM 980 OE1 GLU A 65 -10.937 1.626 4.141 1.00 0.00 O ATOM 981 OE2 GLU A 65 -9.082 2.667 3.588 1.00 0.00 O ATOM 0 H GLU A 65 -13.178 1.832 1.395 1.00 0.00 H new ATOM 0 HA GLU A 65 -14.492 4.188 2.331 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -12.678 4.371 3.808 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -12.860 2.644 3.571 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -11.061 3.147 1.617 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -10.663 4.465 2.701 1.00 0.00 H new ATOM 988 N MET A 66 -12.417 4.502 -0.127 1.00 0.00 N ATOM 989 CA MET A 66 -11.877 5.446 -1.097 1.00 0.00 C ATOM 990 C MET A 66 -13.008 6.206 -1.779 1.00 0.00 C ATOM 991 O MET A 66 -12.880 7.389 -2.093 1.00 0.00 O ATOM 992 CB MET A 66 -11.031 4.715 -2.142 1.00 0.00 C ATOM 993 CG MET A 66 -9.536 4.805 -1.884 1.00 0.00 C ATOM 994 SD MET A 66 -8.937 6.506 -1.857 1.00 0.00 S ATOM 995 CE MET A 66 -7.487 6.374 -2.901 1.00 0.00 C ATOM 0 H MET A 66 -12.304 3.521 -0.383 1.00 0.00 H new ATOM 0 HA MET A 66 -11.241 6.157 -0.569 1.00 0.00 H new ATOM 0 HB2 MET A 66 -11.325 3.666 -2.166 1.00 0.00 H new ATOM 0 HB3 MET A 66 -11.247 5.129 -3.127 1.00 0.00 H new ATOM 0 HG2 MET A 66 -9.306 4.328 -0.931 1.00 0.00 H new ATOM 0 HG3 MET A 66 -9.004 4.249 -2.656 1.00 0.00 H new ATOM 0 HE1 MET A 66 -6.704 7.031 -2.522 1.00 0.00 H new ATOM 0 HE2 MET A 66 -7.129 5.344 -2.898 1.00 0.00 H new ATOM 0 HE3 MET A 66 -7.744 6.666 -3.919 1.00 0.00 H new ATOM 1200 N VAL A 82 -4.129 7.764 2.238 1.00 0.00 N ATOM 1201 CA VAL A 82 -2.883 8.184 1.604 1.00 0.00 C ATOM 1202 C VAL A 82 -1.913 8.743 2.637 1.00 0.00 C ATOM 1203 O VAL A 82 -0.697 8.632 2.485 1.00 0.00 O ATOM 1204 CB VAL A 82 -3.124 9.244 0.512 1.00 0.00 C ATOM 1205 CG1 VAL A 82 -1.854 9.483 -0.291 1.00 0.00 C ATOM 1206 CG2 VAL A 82 -4.266 8.825 -0.402 1.00 0.00 C ATOM 0 HA VAL A 82 -2.452 7.298 1.138 1.00 0.00 H new ATOM 0 HB VAL A 82 -3.403 10.179 0.999 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -2.044 10.235 -1.057 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -1.064 9.834 0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -1.543 8.552 -0.765 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -4.419 9.587 -1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -4.020 7.877 -0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -5.178 8.710 0.184 1.00 0.00 H new ATOM 1216 N GLY A 83 -2.459 9.330 3.696 1.00 0.00 N ATOM 1217 CA GLY A 83 -1.627 9.883 4.745 1.00 0.00 C ATOM 1218 C GLY A 83 -0.910 8.804 5.530 1.00 0.00 C ATOM 1219 O GLY A 83 0.292 8.900 5.776 1.00 0.00 O ATOM 0 H GLY A 83 -3.463 9.432 3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.894 10.560 4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -2.243 10.475 5.422 1.00 0.00 H new ATOM 1223 N ALA A 84 -1.649 7.769 5.915 1.00 0.00 N ATOM 1224 CA ALA A 84 -1.073 6.657 6.662 1.00 0.00 C ATOM 1225 C ALA A 84 -0.056 5.900 5.815 1.00 0.00 C ATOM 1226 O ALA A 84 1.042 5.588 6.277 1.00 0.00 O ATOM 1227 CB ALA A 84 -2.169 5.719 7.141 1.00 0.00 C ATOM 0 H ALA A 84 -2.646 7.677 5.722 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.555 7.062 7.531 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -1.724 4.894 7.697 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -2.857 6.263 7.788 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.713 5.326 6.282 1.00 0.00 H new ATOM 1233 N LEU A 85 -0.430 5.603 4.574 1.00 0.00 N ATOM 1234 CA LEU A 85 0.451 4.883 3.661 1.00 0.00 C ATOM 1235 C LEU A 85 1.783 5.608 3.509 1.00 0.00 C ATOM 1236 O LEU A 85 2.847 4.995 3.589 1.00 0.00 O ATOM 1237 CB LEU A 85 -0.217 4.724 2.293 1.00 0.00 C ATOM 1238 CG LEU A 85 0.572 3.892 1.279 1.00 0.00 C ATOM 1239 CD1 LEU A 85 1.096 2.618 1.925 1.00 0.00 C ATOM 1240 CD2 LEU A 85 -0.294 3.563 0.072 1.00 0.00 C ATOM 0 H LEU A 85 -1.337 5.850 4.178 1.00 0.00 H new ATOM 0 HA LEU A 85 0.641 3.895 4.081 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -1.195 4.264 2.435 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -0.388 5.715 1.872 1.00 0.00 H new ATOM 0 HG LEU A 85 1.425 4.480 0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 85 1.654 2.040 1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 85 1.751 2.875 2.757 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.258 2.025 2.293 1.00 0.00 H new ATOM 0 HD21 LEU A 85 0.282 2.971 -0.639 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -1.166 2.994 0.394 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -0.619 4.487 -0.405 1.00 0.00 H new ATOM 1252 N MET A 86 1.716 6.919 3.297 1.00 0.00 N ATOM 1253 CA MET A 86 2.919 7.729 3.150 1.00 0.00 C ATOM 1254 C MET A 86 3.851 7.518 4.337 1.00 0.00 C ATOM 1255 O MET A 86 5.072 7.619 4.208 1.00 0.00 O ATOM 1256 CB MET A 86 2.552 9.209 3.030 1.00 0.00 C ATOM 1257 CG MET A 86 1.860 9.561 1.724 1.00 0.00 C ATOM 1258 SD MET A 86 0.779 10.995 1.875 1.00 0.00 S ATOM 1259 CE MET A 86 1.949 12.330 1.645 1.00 0.00 C ATOM 0 H MET A 86 0.843 7.441 3.223 1.00 0.00 H new ATOM 0 HA MET A 86 3.434 7.419 2.241 1.00 0.00 H new ATOM 0 HB2 MET A 86 1.901 9.482 3.861 1.00 0.00 H new ATOM 0 HB3 MET A 86 3.458 9.808 3.124 1.00 0.00 H new ATOM 0 HG2 MET A 86 2.612 9.757 0.960 1.00 0.00 H new ATOM 0 HG3 MET A 86 1.276 8.705 1.384 1.00 0.00 H new ATOM 0 HE1 MET A 86 1.429 13.285 1.712 1.00 0.00 H new ATOM 0 HE2 MET A 86 2.715 12.280 2.419 1.00 0.00 H new ATOM 0 HE3 MET A 86 2.417 12.239 0.665 1.00 0.00 H new ATOM 1269 N HIS A 87 3.266 7.219 5.492 1.00 0.00 N ATOM 1270 CA HIS A 87 4.041 6.980 6.703 1.00 0.00 C ATOM 1271 C HIS A 87 4.607 5.563 6.705 1.00 0.00 C ATOM 1272 O HIS A 87 5.672 5.310 7.268 1.00 0.00 O ATOM 1273 CB HIS A 87 3.170 7.205 7.943 1.00 0.00 C ATOM 1274 CG HIS A 87 3.825 6.793 9.226 1.00 0.00 C ATOM 1275 ND1 HIS A 87 4.828 7.524 9.829 1.00 0.00 N ATOM 1276 CD2 HIS A 87 3.617 5.717 10.021 1.00 0.00 C ATOM 1277 CE1 HIS A 87 5.207 6.916 10.939 1.00 0.00 C ATOM 1278 NE2 HIS A 87 4.487 5.818 11.078 1.00 0.00 N ATOM 0 H HIS A 87 2.257 7.136 5.615 1.00 0.00 H new ATOM 0 HA HIS A 87 4.873 7.684 6.726 1.00 0.00 H new ATOM 0 HB2 HIS A 87 2.906 8.261 8.003 1.00 0.00 H new ATOM 0 HB3 HIS A 87 2.239 6.650 7.827 1.00 0.00 H new ATOM 0 HD2 HIS A 87 2.900 4.927 9.855 1.00 0.00 H new ATOM 0 HE1 HIS A 87 5.975 7.259 11.617 1.00 0.00 H new ATOM 0 HE2 HIS A 87 4.565 5.152 11.847 1.00 0.00 H new ATOM 1287 N VAL A 88 3.890 4.642 6.069 1.00 0.00 N ATOM 1288 CA VAL A 88 4.342 3.260 5.974 1.00 0.00 C ATOM 1289 C VAL A 88 5.557 3.163 5.062 1.00 0.00 C ATOM 1290 O VAL A 88 6.524 2.466 5.367 1.00 0.00 O ATOM 1291 CB VAL A 88 3.234 2.332 5.441 1.00 0.00 C ATOM 1292 CG1 VAL A 88 3.728 0.895 5.378 1.00 0.00 C ATOM 1293 CG2 VAL A 88 1.986 2.439 6.303 1.00 0.00 C ATOM 0 H VAL A 88 2.996 4.828 5.613 1.00 0.00 H new ATOM 0 HA VAL A 88 4.607 2.937 6.981 1.00 0.00 H new ATOM 0 HB VAL A 88 2.975 2.648 4.430 1.00 0.00 H new ATOM 0 HG11 VAL A 88 2.933 0.253 4.999 1.00 0.00 H new ATOM 0 HG12 VAL A 88 4.590 0.835 4.713 1.00 0.00 H new ATOM 0 HG13 VAL A 88 4.016 0.565 6.376 1.00 0.00 H new ATOM 0 HG21 VAL A 88 1.215 1.776 5.911 1.00 0.00 H new ATOM 0 HG22 VAL A 88 2.225 2.151 7.327 1.00 0.00 H new ATOM 0 HG23 VAL A 88 1.622 3.466 6.290 1.00 0.00 H new ATOM 1303 N MET A 89 5.505 3.882 3.945 1.00 0.00 N ATOM 1304 CA MET A 89 6.616 3.911 3.005 1.00 0.00 C ATOM 1305 C MET A 89 7.845 4.526 3.664 1.00 0.00 C ATOM 1306 O MET A 89 8.980 4.204 3.314 1.00 0.00 O ATOM 1307 CB MET A 89 6.236 4.711 1.758 1.00 0.00 C ATOM 1308 CG MET A 89 4.903 4.299 1.155 1.00 0.00 C ATOM 1309 SD MET A 89 4.789 2.522 0.874 1.00 0.00 S ATOM 1310 CE MET A 89 6.297 2.230 -0.045 1.00 0.00 C ATOM 0 H MET A 89 4.705 4.452 3.670 1.00 0.00 H new ATOM 0 HA MET A 89 6.848 2.888 2.708 1.00 0.00 H new ATOM 0 HB2 MET A 89 6.198 5.770 2.013 1.00 0.00 H new ATOM 0 HB3 MET A 89 7.017 4.592 1.008 1.00 0.00 H new ATOM 0 HG2 MET A 89 4.096 4.611 1.819 1.00 0.00 H new ATOM 0 HG3 MET A 89 4.759 4.823 0.210 1.00 0.00 H new ATOM 0 HE1 MET A 89 6.078 1.615 -0.918 1.00 0.00 H new ATOM 0 HE2 MET A 89 6.716 3.183 -0.369 1.00 0.00 H new ATOM 0 HE3 MET A 89 7.017 1.715 0.591 1.00 0.00 H new