USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 438 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 56 HIS : no HE2:sc= 0.0247 K(o=0.12,f=-0.56) USER MOD Set 1.2: A 60 LYS NZ :NH3+ -138:sc= 0.0932 (180deg=0) USER MOD Set 2.1: A 31 MET CE :methyl -165:sc= -10.6! (180deg=-11!) USER MOD Set 2.2: A 39 CYS SG : rot -172:sc= -0.528 USER MOD Set 3.1: A 18 GLN : amide:sc= -4.36! C(o=-7.8!,f=-16!) USER MOD Set 3.2: A 37 GLN : amide:sc= -3.46! C(o=-7.8!,f=-7.2!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.612 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl -148:sc= -3.68! (180deg=-5.56!) USER MOD Single : A 23 GLN : amide:sc= -0.428 X(o=-0.43,f=-0.048) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -3.89! K(o=-3.9!,f=-1.1) USER MOD Single : A 29 SER OG : rot -39:sc= 0.294 USER MOD Single : A 32 ASN : amide:sc= -2.93! C(o=-2.9!,f=-2.2!) USER MOD Single : A 36 SER OG : rot -89:sc= -1.67! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc=0.000149 K(o=0.00015,f=-2.2!) USER MOD Single : A 43 ASN : amide:sc= -2.55 K(o=-2.6,f=-3.2) USER MOD Single : A 44 ASN : amide:sc= -1.72! C(o=-1.7!,f=-2.2!) USER MOD Single : A 47 TYR OH : rot 84:sc= -3.48! USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 155:sc= -0.331 USER MOD Single : A 52 GLN : amide:sc= -0.374 X(o=-0.37,f=-0.024) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 138:sc= -3.75! (180deg=-7.63!) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 160 N LEU A 14 16.294 1.839 2.128 1.00 0.00 N ATOM 161 CA LEU A 14 15.097 2.556 2.547 1.00 0.00 C ATOM 162 C LEU A 14 15.439 3.613 3.598 1.00 0.00 C ATOM 163 O LEU A 14 16.553 3.647 4.121 1.00 0.00 O ATOM 164 CB LEU A 14 14.055 1.572 3.090 1.00 0.00 C ATOM 165 CG LEU A 14 12.682 2.170 3.419 1.00 0.00 C ATOM 166 CD1 LEU A 14 12.109 2.930 2.234 1.00 0.00 C ATOM 167 CD2 LEU A 14 11.718 1.082 3.845 1.00 0.00 C ATOM 0 HA LEU A 14 14.677 3.066 1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.918 0.776 2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 14 14.455 1.110 3.992 1.00 0.00 H new ATOM 0 HG LEU A 14 12.818 2.872 4.242 1.00 0.00 H new ATOM 0 HD11 LEU A 14 11.135 3.341 2.502 1.00 0.00 H new ATOM 0 HD12 LEU A 14 12.783 3.742 1.962 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.997 2.253 1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.749 1.524 4.075 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.605 0.359 3.037 1.00 0.00 H new ATOM 0 HD23 LEU A 14 12.106 0.578 4.730 1.00 0.00 H new ATOM 179 N SER A 15 14.475 4.477 3.891 1.00 0.00 N ATOM 180 CA SER A 15 14.655 5.548 4.863 1.00 0.00 C ATOM 181 C SER A 15 13.317 5.851 5.527 1.00 0.00 C ATOM 182 O SER A 15 12.367 5.106 5.339 1.00 0.00 O ATOM 183 CB SER A 15 15.210 6.787 4.153 1.00 0.00 C ATOM 184 OG SER A 15 14.163 7.638 3.720 1.00 0.00 O ATOM 0 H SER A 15 13.549 4.455 3.463 1.00 0.00 H new ATOM 0 HA SER A 15 15.364 5.246 5.634 1.00 0.00 H new ATOM 0 HB2 SER A 15 15.870 7.332 4.828 1.00 0.00 H new ATOM 0 HB3 SER A 15 15.812 6.481 3.297 1.00 0.00 H new ATOM 0 HG SER A 15 14.543 8.422 3.272 1.00 0.00 H new ATOM 190 N PRO A 16 13.212 6.931 6.320 1.00 0.00 N ATOM 191 CA PRO A 16 11.956 7.288 6.989 1.00 0.00 C ATOM 192 C PRO A 16 10.766 7.263 6.028 1.00 0.00 C ATOM 193 O PRO A 16 9.625 7.067 6.444 1.00 0.00 O ATOM 194 CB PRO A 16 12.222 8.706 7.492 1.00 0.00 C ATOM 195 CG PRO A 16 13.696 8.750 7.705 1.00 0.00 C ATOM 196 CD PRO A 16 14.294 7.881 6.636 1.00 0.00 C ATOM 0 HA PRO A 16 11.691 6.587 7.781 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.903 9.453 6.765 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.680 8.909 8.416 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.070 9.771 7.633 1.00 0.00 H new ATOM 0 HG3 PRO A 16 13.958 8.384 8.698 1.00 0.00 H new ATOM 0 HD2 PRO A 16 14.585 8.463 5.762 1.00 0.00 H new ATOM 0 HD3 PRO A 16 15.188 7.368 6.989 1.00 0.00 H new ATOM 204 N GLU A 17 11.050 7.445 4.737 1.00 0.00 N ATOM 205 CA GLU A 17 10.039 7.433 3.687 1.00 0.00 C ATOM 206 C GLU A 17 9.002 6.343 3.924 1.00 0.00 C ATOM 207 O GLU A 17 7.839 6.467 3.541 1.00 0.00 O ATOM 208 CB GLU A 17 10.783 7.226 2.346 1.00 0.00 C ATOM 209 CG GLU A 17 10.371 6.017 1.478 1.00 0.00 C ATOM 210 CD GLU A 17 10.503 6.307 -0.004 1.00 0.00 C ATOM 211 OE1 GLU A 17 10.003 7.361 -0.450 1.00 0.00 O ATOM 212 OE2 GLU A 17 11.107 5.481 -0.719 1.00 0.00 O ATOM 0 H GLU A 17 11.996 7.606 4.392 1.00 0.00 H new ATOM 0 HA GLU A 17 9.487 8.373 3.677 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.654 8.128 1.748 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.847 7.136 2.563 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.991 5.158 1.735 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.340 5.744 1.703 1.00 0.00 H new ATOM 219 N GLN A 18 9.468 5.266 4.506 1.00 0.00 N ATOM 220 CA GLN A 18 8.651 4.109 4.759 1.00 0.00 C ATOM 221 C GLN A 18 7.466 4.398 5.640 1.00 0.00 C ATOM 222 O GLN A 18 6.342 4.089 5.291 1.00 0.00 O ATOM 223 CB GLN A 18 9.492 3.015 5.389 1.00 0.00 C ATOM 224 CG GLN A 18 8.934 1.646 5.116 1.00 0.00 C ATOM 225 CD GLN A 18 9.335 0.597 6.145 1.00 0.00 C ATOM 226 OE1 GLN A 18 8.650 -0.412 6.305 1.00 0.00 O ATOM 227 NE2 GLN A 18 10.440 0.823 6.856 1.00 0.00 N ATOM 0 H GLN A 18 10.434 5.169 4.820 1.00 0.00 H new ATOM 0 HA GLN A 18 8.260 3.787 3.794 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.510 3.074 5.005 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.548 3.175 6.466 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.846 1.709 5.081 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.266 1.319 4.131 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.984 1.671 6.697 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.741 0.148 7.559 1.00 0.00 H new ATOM 236 N GLN A 19 7.721 4.956 6.789 1.00 0.00 N ATOM 237 CA GLN A 19 6.644 5.246 7.722 1.00 0.00 C ATOM 238 C GLN A 19 5.903 6.508 7.324 1.00 0.00 C ATOM 239 O GLN A 19 4.746 6.699 7.696 1.00 0.00 O ATOM 240 CB GLN A 19 7.176 5.364 9.151 1.00 0.00 C ATOM 241 CG GLN A 19 7.504 4.024 9.791 1.00 0.00 C ATOM 242 CD GLN A 19 8.410 4.161 10.998 1.00 0.00 C ATOM 243 OE1 GLN A 19 7.941 4.309 12.127 1.00 0.00 O ATOM 244 NE2 GLN A 19 9.717 4.112 10.767 1.00 0.00 N ATOM 0 H GLN A 19 8.652 5.221 7.110 1.00 0.00 H new ATOM 0 HA GLN A 19 5.941 4.414 7.686 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.073 5.984 9.146 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.436 5.879 9.764 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.578 3.532 10.090 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.983 3.381 9.053 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.062 3.988 9.815 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.375 4.198 11.541 1.00 0.00 H new ATOM 253 N GLU A 20 6.556 7.356 6.546 1.00 0.00 N ATOM 254 CA GLU A 20 5.924 8.574 6.088 1.00 0.00 C ATOM 255 C GLU A 20 4.826 8.229 5.095 1.00 0.00 C ATOM 256 O GLU A 20 3.858 8.972 4.940 1.00 0.00 O ATOM 257 CB GLU A 20 6.951 9.507 5.442 1.00 0.00 C ATOM 258 CG GLU A 20 6.439 10.922 5.232 1.00 0.00 C ATOM 259 CD GLU A 20 6.743 11.452 3.844 1.00 0.00 C ATOM 260 OE1 GLU A 20 7.939 11.621 3.522 1.00 0.00 O ATOM 261 OE2 GLU A 20 5.787 11.696 3.080 1.00 0.00 O ATOM 0 H GLU A 20 7.514 7.222 6.223 1.00 0.00 H new ATOM 0 HA GLU A 20 5.489 9.092 6.943 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.843 9.541 6.068 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.252 9.092 4.480 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.362 10.943 5.397 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.888 11.581 5.975 1.00 0.00 H new ATOM 268 N MET A 21 4.992 7.096 4.409 1.00 0.00 N ATOM 269 CA MET A 21 4.027 6.665 3.423 1.00 0.00 C ATOM 270 C MET A 21 3.120 5.561 3.939 1.00 0.00 C ATOM 271 O MET A 21 1.918 5.755 4.029 1.00 0.00 O ATOM 272 CB MET A 21 4.775 6.212 2.187 1.00 0.00 C ATOM 273 CG MET A 21 5.319 7.381 1.402 1.00 0.00 C ATOM 274 SD MET A 21 5.576 7.017 -0.339 1.00 0.00 S ATOM 275 CE MET A 21 5.922 8.659 -0.966 1.00 0.00 C ATOM 0 H MET A 21 5.788 6.469 4.525 1.00 0.00 H new ATOM 0 HA MET A 21 3.375 7.506 3.186 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.596 5.556 2.478 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.109 5.627 1.553 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.630 8.221 1.492 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.265 7.696 1.843 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.557 8.742 -1.990 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.422 9.400 -0.342 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.997 8.836 -0.949 1.00 0.00 H new ATOM 285 N LEU A 22 3.706 4.405 4.253 1.00 0.00 N ATOM 286 CA LEU A 22 2.963 3.233 4.746 1.00 0.00 C ATOM 287 C LEU A 22 1.697 3.606 5.520 1.00 0.00 C ATOM 288 O LEU A 22 0.616 3.094 5.236 1.00 0.00 O ATOM 289 CB LEU A 22 3.859 2.380 5.650 1.00 0.00 C ATOM 290 CG LEU A 22 4.482 1.153 4.987 1.00 0.00 C ATOM 291 CD1 LEU A 22 5.732 0.718 5.734 1.00 0.00 C ATOM 292 CD2 LEU A 22 3.472 0.021 4.931 1.00 0.00 C ATOM 0 H LEU A 22 4.711 4.250 4.174 1.00 0.00 H new ATOM 0 HA LEU A 22 2.659 2.672 3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.661 3.009 6.036 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.272 2.050 6.507 1.00 0.00 H new ATOM 0 HG LEU A 22 4.769 1.415 3.969 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.161 -0.157 5.246 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.460 1.529 5.729 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.473 0.469 6.763 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.926 -0.849 4.457 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.160 -0.239 5.943 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.603 0.337 4.354 1.00 0.00 H new ATOM 304 N GLN A 23 1.842 4.483 6.507 1.00 0.00 N ATOM 305 CA GLN A 23 0.707 4.898 7.324 1.00 0.00 C ATOM 306 C GLN A 23 -0.399 5.508 6.471 1.00 0.00 C ATOM 307 O GLN A 23 -1.557 5.100 6.559 1.00 0.00 O ATOM 308 CB GLN A 23 1.151 5.901 8.389 1.00 0.00 C ATOM 309 CG GLN A 23 -0.004 6.484 9.188 1.00 0.00 C ATOM 310 CD GLN A 23 0.046 6.098 10.653 1.00 0.00 C ATOM 311 OE1 GLN A 23 -0.247 6.910 11.531 1.00 0.00 O ATOM 312 NE2 GLN A 23 0.421 4.853 10.925 1.00 0.00 N ATOM 0 H GLN A 23 2.729 4.918 6.760 1.00 0.00 H new ATOM 0 HA GLN A 23 0.311 4.007 7.812 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.845 5.411 9.072 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.697 6.713 7.908 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.012 7.570 9.102 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.946 6.144 8.759 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.655 4.213 10.166 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.475 4.537 11.893 1.00 0.00 H new ATOM 321 N ALA A 24 -0.043 6.497 5.661 1.00 0.00 N ATOM 322 CA ALA A 24 -1.017 7.169 4.813 1.00 0.00 C ATOM 323 C ALA A 24 -1.410 6.320 3.600 1.00 0.00 C ATOM 324 O ALA A 24 -2.342 6.662 2.875 1.00 0.00 O ATOM 325 CB ALA A 24 -0.468 8.514 4.372 1.00 0.00 C ATOM 0 H ALA A 24 0.910 6.850 5.574 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.924 7.321 5.398 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.199 9.015 3.737 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.266 9.130 5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.456 8.364 3.813 1.00 0.00 H new ATOM 331 N PHE A 25 -0.709 5.208 3.389 1.00 0.00 N ATOM 332 CA PHE A 25 -1.000 4.321 2.273 1.00 0.00 C ATOM 333 C PHE A 25 -2.042 3.293 2.686 1.00 0.00 C ATOM 334 O PHE A 25 -2.807 2.806 1.862 1.00 0.00 O ATOM 335 CB PHE A 25 0.283 3.621 1.811 1.00 0.00 C ATOM 336 CG PHE A 25 0.137 2.818 0.542 1.00 0.00 C ATOM 337 CD1 PHE A 25 -0.689 1.703 0.487 1.00 0.00 C ATOM 338 CD2 PHE A 25 0.840 3.177 -0.598 1.00 0.00 C ATOM 339 CE1 PHE A 25 -0.811 0.966 -0.684 1.00 0.00 C ATOM 340 CE2 PHE A 25 0.721 2.444 -1.764 1.00 0.00 C ATOM 341 CZ PHE A 25 -0.107 1.340 -1.803 1.00 0.00 C ATOM 0 H PHE A 25 0.065 4.902 3.979 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.395 4.909 1.445 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.058 4.373 1.663 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.627 2.960 2.606 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.243 1.405 1.365 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.489 4.040 -0.575 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.457 0.101 -0.715 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.275 2.735 -2.644 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.202 0.769 -2.715 1.00 0.00 H new ATOM 351 N SER A 26 -2.068 2.974 3.975 1.00 0.00 N ATOM 352 CA SER A 26 -3.020 2.008 4.501 1.00 0.00 C ATOM 353 C SER A 26 -4.450 2.510 4.312 1.00 0.00 C ATOM 354 O SER A 26 -5.350 1.741 3.973 1.00 0.00 O ATOM 355 CB SER A 26 -2.723 1.732 5.984 1.00 0.00 C ATOM 356 OG SER A 26 -3.853 1.973 6.809 1.00 0.00 O ATOM 0 H SER A 26 -1.440 3.371 4.674 1.00 0.00 H new ATOM 0 HA SER A 26 -2.918 1.073 3.950 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.402 0.697 6.102 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.895 2.361 6.311 1.00 0.00 H new ATOM 0 HG SER A 26 -3.623 1.784 7.743 1.00 0.00 H new ATOM 362 N THR A 27 -4.649 3.805 4.535 1.00 0.00 N ATOM 363 CA THR A 27 -5.967 4.414 4.392 1.00 0.00 C ATOM 364 C THR A 27 -6.521 4.223 2.979 1.00 0.00 C ATOM 365 O THR A 27 -7.726 4.348 2.759 1.00 0.00 O ATOM 366 CB THR A 27 -5.899 5.905 4.725 1.00 0.00 C ATOM 367 OG1 THR A 27 -7.162 6.518 4.540 1.00 0.00 O ATOM 368 CG2 THR A 27 -4.894 6.661 3.883 1.00 0.00 C ATOM 0 H THR A 27 -3.914 4.454 4.816 1.00 0.00 H new ATOM 0 HA THR A 27 -6.640 3.917 5.091 1.00 0.00 H new ATOM 0 HB THR A 27 -5.585 5.954 5.768 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.098 7.471 4.760 1.00 0.00 H new ATOM 0 HG21 THR A 27 -4.896 7.712 4.170 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.900 6.244 4.041 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.161 6.572 2.830 1.00 0.00 H new ATOM 376 N GLN A 28 -5.640 3.928 2.024 1.00 0.00 N ATOM 377 CA GLN A 28 -6.051 3.731 0.631 1.00 0.00 C ATOM 378 C GLN A 28 -7.316 2.872 0.531 1.00 0.00 C ATOM 379 O GLN A 28 -8.427 3.389 0.644 1.00 0.00 O ATOM 380 CB GLN A 28 -4.909 3.092 -0.171 1.00 0.00 C ATOM 381 CG GLN A 28 -3.898 4.071 -0.781 1.00 0.00 C ATOM 382 CD GLN A 28 -4.057 5.515 -0.324 1.00 0.00 C ATOM 383 OE1 GLN A 28 -4.491 6.376 -1.090 1.00 0.00 O ATOM 384 NE2 GLN A 28 -3.704 5.784 0.927 1.00 0.00 N ATOM 0 H GLN A 28 -4.639 3.820 2.187 1.00 0.00 H new ATOM 0 HA GLN A 28 -6.282 4.709 0.210 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.372 2.403 0.481 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -5.342 2.497 -0.975 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.891 3.734 -0.533 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.988 4.036 -1.867 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.349 5.040 1.528 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.788 6.735 1.287 1.00 0.00 H new ATOM 393 N SER A 29 -7.154 1.563 0.322 1.00 0.00 N ATOM 394 CA SER A 29 -8.297 0.673 0.217 1.00 0.00 C ATOM 395 C SER A 29 -8.713 0.147 1.594 1.00 0.00 C ATOM 396 O SER A 29 -9.681 -0.604 1.711 1.00 0.00 O ATOM 397 CB SER A 29 -7.989 -0.497 -0.717 1.00 0.00 C ATOM 398 OG SER A 29 -9.162 -1.234 -1.015 1.00 0.00 O ATOM 0 H SER A 29 -6.248 1.105 0.224 1.00 0.00 H new ATOM 0 HA SER A 29 -9.125 1.246 -0.199 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.547 -0.123 -1.640 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.252 -1.152 -0.253 1.00 0.00 H new ATOM 0 HG SER A 29 -9.717 -1.306 -0.210 1.00 0.00 H new ATOM 404 N GLY A 30 -7.970 0.536 2.632 1.00 0.00 N ATOM 405 CA GLY A 30 -8.275 0.082 3.974 1.00 0.00 C ATOM 406 C GLY A 30 -7.306 -0.982 4.462 1.00 0.00 C ATOM 407 O GLY A 30 -7.486 -1.538 5.544 1.00 0.00 O ATOM 0 H GLY A 30 -7.164 1.157 2.563 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.250 0.932 4.656 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.289 -0.316 3.998 1.00 0.00 H new ATOM 411 N MET A 31 -6.277 -1.269 3.663 1.00 0.00 N ATOM 412 CA MET A 31 -5.282 -2.276 4.021 1.00 0.00 C ATOM 413 C MET A 31 -4.657 -1.986 5.386 1.00 0.00 C ATOM 414 O MET A 31 -5.150 -1.148 6.141 1.00 0.00 O ATOM 415 CB MET A 31 -4.187 -2.320 2.958 1.00 0.00 C ATOM 416 CG MET A 31 -3.313 -1.079 2.957 1.00 0.00 C ATOM 417 SD MET A 31 -2.241 -0.976 1.516 1.00 0.00 S ATOM 418 CE MET A 31 -1.509 -2.607 1.522 1.00 0.00 C ATOM 0 H MET A 31 -6.113 -0.817 2.764 1.00 0.00 H new ATOM 0 HA MET A 31 -5.786 -3.241 4.076 1.00 0.00 H new ATOM 0 HB2 MET A 31 -3.562 -3.198 3.124 1.00 0.00 H new ATOM 0 HB3 MET A 31 -4.646 -2.436 1.976 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.948 -0.194 2.995 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.702 -1.071 3.859 1.00 0.00 H new ATOM 0 HE1 MET A 31 -0.638 -2.617 0.867 1.00 0.00 H new ATOM 0 HE2 MET A 31 -1.203 -2.865 2.536 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.239 -3.335 1.167 1.00 0.00 H new ATOM 428 N ASN A 32 -3.562 -2.682 5.686 1.00 0.00 N ATOM 429 CA ASN A 32 -2.856 -2.501 6.949 1.00 0.00 C ATOM 430 C ASN A 32 -1.467 -1.912 6.700 1.00 0.00 C ATOM 431 O ASN A 32 -1.032 -1.773 5.556 1.00 0.00 O ATOM 432 CB ASN A 32 -2.810 -3.828 7.715 1.00 0.00 C ATOM 433 CG ASN A 32 -1.733 -3.936 8.772 1.00 0.00 C ATOM 434 OD1 ASN A 32 -1.821 -3.323 9.836 1.00 0.00 O ATOM 435 ND2 ASN A 32 -0.721 -4.740 8.491 1.00 0.00 N ATOM 0 H ASN A 32 -3.145 -3.378 5.068 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.392 -1.787 7.574 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.778 -3.986 8.191 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.672 -4.637 6.997 1.00 0.00 H new ATOM 0 HD21 ASN A 32 0.029 -4.872 9.170 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -0.690 -5.228 7.596 1.00 0.00 H new ATOM 442 N LEU A 33 -0.807 -1.526 7.777 1.00 0.00 N ATOM 443 CA LEU A 33 0.513 -0.894 7.709 1.00 0.00 C ATOM 444 C LEU A 33 1.647 -1.854 7.331 1.00 0.00 C ATOM 445 O LEU A 33 2.813 -1.457 7.335 1.00 0.00 O ATOM 446 CB LEU A 33 0.836 -0.237 9.054 1.00 0.00 C ATOM 447 CG LEU A 33 0.581 1.271 9.119 1.00 0.00 C ATOM 448 CD1 LEU A 33 1.695 2.030 8.419 1.00 0.00 C ATOM 449 CD2 LEU A 33 -0.768 1.610 8.503 1.00 0.00 C ATOM 0 H LEU A 33 -1.164 -1.638 8.726 1.00 0.00 H new ATOM 0 HA LEU A 33 0.455 -0.154 6.911 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.244 -0.723 9.830 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.884 -0.423 9.289 1.00 0.00 H new ATOM 0 HG LEU A 33 0.566 1.574 10.166 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.497 3.100 8.475 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.646 1.811 8.905 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.743 1.724 7.374 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.933 2.686 8.558 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.782 1.293 7.460 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.557 1.094 9.049 1.00 0.00 H new ATOM 461 N GLU A 34 1.333 -3.105 7.015 1.00 0.00 N ATOM 462 CA GLU A 34 2.381 -4.064 6.655 1.00 0.00 C ATOM 463 C GLU A 34 2.295 -4.496 5.200 1.00 0.00 C ATOM 464 O GLU A 34 3.307 -4.848 4.593 1.00 0.00 O ATOM 465 CB GLU A 34 2.325 -5.292 7.562 1.00 0.00 C ATOM 466 CG GLU A 34 2.386 -4.958 9.041 1.00 0.00 C ATOM 467 CD GLU A 34 3.775 -5.132 9.623 1.00 0.00 C ATOM 468 OE1 GLU A 34 4.758 -5.000 8.863 1.00 0.00 O ATOM 469 OE2 GLU A 34 3.880 -5.399 10.838 1.00 0.00 O ATOM 0 H GLU A 34 0.384 -3.478 6.999 1.00 0.00 H new ATOM 0 HA GLU A 34 3.334 -3.553 6.794 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.405 -5.841 7.360 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.154 -5.955 7.313 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.060 -3.929 9.191 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.687 -5.596 9.582 1.00 0.00 H new ATOM 476 N TRP A 35 1.102 -4.455 4.635 1.00 0.00 N ATOM 477 CA TRP A 35 0.927 -4.832 3.242 1.00 0.00 C ATOM 478 C TRP A 35 1.118 -3.615 2.343 1.00 0.00 C ATOM 479 O TRP A 35 1.363 -3.749 1.145 1.00 0.00 O ATOM 480 CB TRP A 35 -0.440 -5.477 3.008 1.00 0.00 C ATOM 481 CG TRP A 35 -0.937 -6.270 4.170 1.00 0.00 C ATOM 482 CD1 TRP A 35 -1.373 -5.816 5.381 1.00 0.00 C ATOM 483 CD2 TRP A 35 -1.047 -7.676 4.211 1.00 0.00 C ATOM 484 NE1 TRP A 35 -1.756 -6.871 6.167 1.00 0.00 N ATOM 485 CE2 TRP A 35 -1.555 -8.029 5.467 1.00 0.00 C ATOM 486 CE3 TRP A 35 -0.760 -8.665 3.294 1.00 0.00 C ATOM 487 CZ2 TRP A 35 -1.781 -9.347 5.825 1.00 0.00 C ATOM 488 CZ3 TRP A 35 -0.987 -9.983 3.648 1.00 0.00 C ATOM 489 CH2 TRP A 35 -1.492 -10.312 4.905 1.00 0.00 C ATOM 0 H TRP A 35 0.247 -4.168 5.112 1.00 0.00 H new ATOM 0 HA TRP A 35 1.684 -5.575 2.990 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -1.165 -4.697 2.776 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -0.380 -6.127 2.135 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -1.411 -4.778 5.676 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -2.128 -6.804 7.114 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -0.366 -8.416 2.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -2.172 -9.602 6.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -0.770 -10.769 2.940 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.657 -11.350 5.155 1.00 0.00 H new ATOM 500 N SER A 36 1.028 -2.425 2.938 1.00 0.00 N ATOM 501 CA SER A 36 1.216 -1.189 2.199 1.00 0.00 C ATOM 502 C SER A 36 2.690 -1.012 1.851 1.00 0.00 C ATOM 503 O SER A 36 3.027 -0.346 0.873 1.00 0.00 O ATOM 504 CB SER A 36 0.717 0.007 3.016 1.00 0.00 C ATOM 505 OG SER A 36 0.787 -0.257 4.406 1.00 0.00 O ATOM 0 H SER A 36 0.826 -2.297 3.930 1.00 0.00 H new ATOM 0 HA SER A 36 0.637 -1.241 1.277 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.315 0.887 2.780 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.312 0.237 2.738 1.00 0.00 H new ATOM 0 HG SER A 36 -0.046 -0.680 4.701 1.00 0.00 H new ATOM 511 N GLN A 37 3.568 -1.618 2.655 1.00 0.00 N ATOM 512 CA GLN A 37 5.005 -1.526 2.418 1.00 0.00 C ATOM 513 C GLN A 37 5.365 -2.129 1.061 1.00 0.00 C ATOM 514 O GLN A 37 6.019 -1.487 0.241 1.00 0.00 O ATOM 515 CB GLN A 37 5.782 -2.238 3.533 1.00 0.00 C ATOM 516 CG GLN A 37 7.262 -2.417 3.234 1.00 0.00 C ATOM 517 CD GLN A 37 8.127 -2.289 4.472 1.00 0.00 C ATOM 518 OE1 GLN A 37 7.707 -2.635 5.576 1.00 0.00 O ATOM 519 NE2 GLN A 37 9.344 -1.789 4.294 1.00 0.00 N ATOM 0 H GLN A 37 3.308 -2.174 3.470 1.00 0.00 H new ATOM 0 HA GLN A 37 5.282 -0.472 2.417 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.674 -1.671 4.457 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.335 -3.217 3.706 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.422 -3.397 2.783 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.573 -1.674 2.500 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.651 -1.515 3.361 1.00 0.00 H new ATOM 0 HE22 GLN A 37 9.972 -1.679 5.090 1.00 0.00 H new ATOM 528 N LYS A 38 4.935 -3.367 0.836 1.00 0.00 N ATOM 529 CA LYS A 38 5.218 -4.051 -0.422 1.00 0.00 C ATOM 530 C LYS A 38 4.704 -3.240 -1.603 1.00 0.00 C ATOM 531 O LYS A 38 5.321 -3.214 -2.668 1.00 0.00 O ATOM 532 CB LYS A 38 4.585 -5.443 -0.425 1.00 0.00 C ATOM 533 CG LYS A 38 5.243 -6.409 -1.398 1.00 0.00 C ATOM 534 CD LYS A 38 6.439 -7.104 -0.768 1.00 0.00 C ATOM 535 CE LYS A 38 7.279 -7.822 -1.813 1.00 0.00 C ATOM 536 NZ LYS A 38 8.650 -8.120 -1.314 1.00 0.00 N ATOM 0 H LYS A 38 4.392 -3.915 1.504 1.00 0.00 H new ATOM 0 HA LYS A 38 6.299 -4.155 -0.518 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.640 -5.860 0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.528 -5.352 -0.675 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.516 -7.154 -1.721 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.562 -5.869 -2.289 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.054 -6.371 -0.246 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.094 -7.820 -0.022 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.787 -8.752 -2.099 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.345 -7.207 -2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.191 -8.609 -2.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.130 -7.231 -1.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.589 -8.728 -0.472 1.00 0.00 H new ATOM 550 N CYS A 39 3.573 -2.575 -1.407 1.00 0.00 N ATOM 551 CA CYS A 39 2.978 -1.758 -2.455 1.00 0.00 C ATOM 552 C CYS A 39 3.836 -0.528 -2.726 1.00 0.00 C ATOM 553 O CYS A 39 3.905 -0.042 -3.854 1.00 0.00 O ATOM 554 CB CYS A 39 1.566 -1.327 -2.055 1.00 0.00 C ATOM 555 SG CYS A 39 0.350 -2.665 -2.092 1.00 0.00 S ATOM 0 H CYS A 39 3.050 -2.586 -0.532 1.00 0.00 H new ATOM 0 HA CYS A 39 2.923 -2.356 -3.365 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.597 -0.906 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.237 -0.532 -2.724 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.839 -2.177 -1.895 1.00 0.00 H new ATOM 561 N LEU A 40 4.489 -0.031 -1.682 1.00 0.00 N ATOM 562 CA LEU A 40 5.344 1.144 -1.798 1.00 0.00 C ATOM 563 C LEU A 40 6.807 0.767 -1.938 1.00 0.00 C ATOM 564 O LEU A 40 7.684 1.604 -1.780 1.00 0.00 O ATOM 565 CB LEU A 40 5.180 2.033 -0.582 1.00 0.00 C ATOM 566 CG LEU A 40 3.828 2.717 -0.476 1.00 0.00 C ATOM 567 CD1 LEU A 40 3.265 2.552 0.909 1.00 0.00 C ATOM 568 CD2 LEU A 40 3.970 4.180 -0.824 1.00 0.00 C ATOM 0 H LEU A 40 4.442 -0.425 -0.742 1.00 0.00 H new ATOM 0 HA LEU A 40 5.037 1.677 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 40 5.340 1.434 0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.958 2.796 -0.599 1.00 0.00 H new ATOM 0 HG LEU A 40 3.136 2.254 -1.180 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.296 3.048 0.969 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.144 1.491 1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.946 2.998 1.634 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.998 4.668 -0.747 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.669 4.652 -0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.345 4.277 -1.843 1.00 0.00 H new ATOM 580 N GLN A 41 7.069 -0.489 -2.226 1.00 0.00 N ATOM 581 CA GLN A 41 8.439 -0.948 -2.386 1.00 0.00 C ATOM 582 C GLN A 41 8.689 -1.397 -3.824 1.00 0.00 C ATOM 583 O GLN A 41 9.826 -1.393 -4.297 1.00 0.00 O ATOM 584 CB GLN A 41 8.746 -2.079 -1.402 1.00 0.00 C ATOM 585 CG GLN A 41 8.910 -1.606 0.033 1.00 0.00 C ATOM 586 CD GLN A 41 10.307 -1.848 0.570 1.00 0.00 C ATOM 587 OE1 GLN A 41 11.169 -0.971 0.511 1.00 0.00 O ATOM 588 NE2 GLN A 41 10.540 -3.044 1.097 1.00 0.00 N ATOM 0 H GLN A 41 6.359 -1.210 -2.354 1.00 0.00 H new ATOM 0 HA GLN A 41 9.109 -0.117 -2.167 1.00 0.00 H new ATOM 0 HB2 GLN A 41 7.943 -2.815 -1.444 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.659 -2.585 -1.716 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.682 -0.542 0.089 1.00 0.00 H new ATOM 0 HG3 GLN A 41 8.187 -2.120 0.666 1.00 0.00 H new ATOM 0 HE21 GLN A 41 9.797 -3.742 1.126 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.462 -3.265 1.473 1.00 0.00 H new ATOM 597 N ASP A 42 7.615 -1.763 -4.523 1.00 0.00 N ATOM 598 CA ASP A 42 7.714 -2.188 -5.913 1.00 0.00 C ATOM 599 C ASP A 42 7.645 -0.975 -6.834 1.00 0.00 C ATOM 600 O ASP A 42 8.205 -0.978 -7.930 1.00 0.00 O ATOM 601 CB ASP A 42 6.589 -3.168 -6.253 1.00 0.00 C ATOM 602 CG ASP A 42 7.042 -4.613 -6.190 1.00 0.00 C ATOM 603 OD1 ASP A 42 7.713 -4.983 -5.204 1.00 0.00 O ATOM 604 OD2 ASP A 42 6.725 -5.375 -7.129 1.00 0.00 O ATOM 0 H ASP A 42 6.667 -1.773 -4.146 1.00 0.00 H new ATOM 0 HA ASP A 42 8.670 -2.692 -6.057 1.00 0.00 H new ATOM 0 HB2 ASP A 42 5.760 -3.020 -5.561 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.212 -2.952 -7.253 1.00 0.00 H new ATOM 609 N ASN A 43 6.960 0.067 -6.369 1.00 0.00 N ATOM 610 CA ASN A 43 6.818 1.300 -7.133 1.00 0.00 C ATOM 611 C ASN A 43 7.846 2.343 -6.692 1.00 0.00 C ATOM 612 O ASN A 43 8.009 3.374 -7.346 1.00 0.00 O ATOM 613 CB ASN A 43 5.405 1.862 -6.976 1.00 0.00 C ATOM 614 CG ASN A 43 4.342 0.891 -7.455 1.00 0.00 C ATOM 615 OD1 ASN A 43 3.712 1.104 -8.491 1.00 0.00 O ATOM 616 ND2 ASN A 43 4.137 -0.184 -6.700 1.00 0.00 N ATOM 0 H ASN A 43 6.493 0.080 -5.462 1.00 0.00 H new ATOM 0 HA ASN A 43 6.995 1.066 -8.183 1.00 0.00 H new ATOM 0 HB2 ASN A 43 5.227 2.104 -5.928 1.00 0.00 H new ATOM 0 HB3 ASN A 43 5.322 2.793 -7.537 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.435 -0.872 -6.972 1.00 0.00 H new ATOM 0 HD22 ASN A 43 4.682 -0.321 -5.849 1.00 0.00 H new ATOM 623 N ASN A 44 8.546 2.065 -5.585 1.00 0.00 N ATOM 624 CA ASN A 44 9.573 2.964 -5.054 1.00 0.00 C ATOM 625 C ASN A 44 8.979 4.055 -4.166 1.00 0.00 C ATOM 626 O ASN A 44 9.505 5.168 -4.116 1.00 0.00 O ATOM 627 CB ASN A 44 10.391 3.601 -6.184 1.00 0.00 C ATOM 628 CG ASN A 44 10.708 2.618 -7.295 1.00 0.00 C ATOM 629 OD1 ASN A 44 10.269 2.786 -8.432 1.00 0.00 O ATOM 630 ND2 ASN A 44 11.474 1.583 -6.968 1.00 0.00 N ATOM 0 H ASN A 44 8.416 1.215 -5.036 1.00 0.00 H new ATOM 0 HA ASN A 44 10.233 2.352 -4.440 1.00 0.00 H new ATOM 0 HB2 ASN A 44 9.839 4.445 -6.597 1.00 0.00 H new ATOM 0 HB3 ASN A 44 11.321 3.997 -5.777 1.00 0.00 H new ATOM 0 HD21 ASN A 44 11.720 0.888 -7.673 1.00 0.00 H new ATOM 0 HD22 ASN A 44 11.816 1.483 -6.012 1.00 0.00 H new ATOM 637 N TRP A 45 7.905 3.739 -3.445 1.00 0.00 N ATOM 638 CA TRP A 45 7.293 4.707 -2.552 1.00 0.00 C ATOM 639 C TRP A 45 6.803 5.941 -3.293 1.00 0.00 C ATOM 640 O TRP A 45 6.969 7.065 -2.822 1.00 0.00 O ATOM 641 CB TRP A 45 8.285 5.085 -1.450 1.00 0.00 C ATOM 642 CG TRP A 45 8.706 3.882 -0.675 1.00 0.00 C ATOM 643 CD1 TRP A 45 9.738 3.039 -0.970 1.00 0.00 C ATOM 644 CD2 TRP A 45 8.081 3.356 0.500 1.00 0.00 C ATOM 645 NE1 TRP A 45 9.769 2.010 -0.069 1.00 0.00 N ATOM 646 CE2 TRP A 45 8.772 2.192 0.843 1.00 0.00 C ATOM 647 CE3 TRP A 45 7.002 3.747 1.297 1.00 0.00 C ATOM 648 CZ2 TRP A 45 8.420 1.423 1.930 1.00 0.00 C ATOM 649 CZ3 TRP A 45 6.654 2.977 2.378 1.00 0.00 C ATOM 650 CH2 TRP A 45 7.363 1.828 2.686 1.00 0.00 C ATOM 0 H TRP A 45 7.448 2.827 -3.464 1.00 0.00 H new ATOM 0 HA TRP A 45 6.414 4.246 -2.103 1.00 0.00 H new ATOM 0 HB2 TRP A 45 9.160 5.562 -1.891 1.00 0.00 H new ATOM 0 HB3 TRP A 45 7.829 5.813 -0.779 1.00 0.00 H new ATOM 0 HD1 TRP A 45 10.427 3.165 -1.792 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.430 1.233 -0.078 1.00 0.00 H new ATOM 0 HE3 TRP A 45 6.448 4.645 1.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 8.967 0.525 2.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 5.818 3.270 2.996 1.00 0.00 H new ATOM 0 HH2 TRP A 45 7.071 1.241 3.544 1.00 0.00 H new ATOM 661 N ASP A 46 6.156 5.727 -4.434 1.00 0.00 N ATOM 662 CA ASP A 46 5.595 6.834 -5.192 1.00 0.00 C ATOM 663 C ASP A 46 4.415 7.377 -4.413 1.00 0.00 C ATOM 664 O ASP A 46 4.181 8.584 -4.349 1.00 0.00 O ATOM 665 CB ASP A 46 5.160 6.379 -6.586 1.00 0.00 C ATOM 666 CG ASP A 46 5.511 7.392 -7.659 1.00 0.00 C ATOM 667 OD1 ASP A 46 4.764 8.382 -7.809 1.00 0.00 O ATOM 668 OD2 ASP A 46 6.533 7.195 -8.351 1.00 0.00 O ATOM 0 H ASP A 46 6.009 4.807 -4.849 1.00 0.00 H new ATOM 0 HA ASP A 46 6.347 7.611 -5.330 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.636 5.426 -6.820 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.084 6.207 -6.590 1.00 0.00 H new ATOM 673 N TYR A 47 3.700 6.447 -3.791 1.00 0.00 N ATOM 674 CA TYR A 47 2.550 6.738 -2.953 1.00 0.00 C ATOM 675 C TYR A 47 1.252 6.786 -3.739 1.00 0.00 C ATOM 676 O TYR A 47 0.175 6.562 -3.184 1.00 0.00 O ATOM 677 CB TYR A 47 2.716 8.042 -2.184 1.00 0.00 C ATOM 678 CG TYR A 47 1.689 8.180 -1.100 1.00 0.00 C ATOM 679 CD1 TYR A 47 0.455 8.744 -1.379 1.00 0.00 C ATOM 680 CD2 TYR A 47 1.937 7.722 0.191 1.00 0.00 C ATOM 681 CE1 TYR A 47 -0.510 8.860 -0.407 1.00 0.00 C ATOM 682 CE2 TYR A 47 0.971 7.833 1.172 1.00 0.00 C ATOM 683 CZ TYR A 47 -0.251 8.405 0.867 1.00 0.00 C ATOM 684 OH TYR A 47 -1.218 8.522 1.834 1.00 0.00 O ATOM 0 H TYR A 47 3.910 5.451 -3.858 1.00 0.00 H new ATOM 0 HA TYR A 47 2.495 5.912 -2.244 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.714 8.083 -1.747 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.634 8.883 -2.872 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.247 9.099 -2.378 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.892 7.276 0.427 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.466 9.305 -0.641 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.169 7.475 2.172 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.840 7.767 1.768 1.00 0.00 H new ATOM 694 N THR A 48 1.345 7.084 -5.019 1.00 0.00 N ATOM 695 CA THR A 48 0.159 7.163 -5.851 1.00 0.00 C ATOM 696 C THR A 48 0.111 6.000 -6.829 1.00 0.00 C ATOM 697 O THR A 48 -0.894 5.298 -6.919 1.00 0.00 O ATOM 698 CB THR A 48 0.126 8.490 -6.612 1.00 0.00 C ATOM 699 OG1 THR A 48 0.292 9.581 -5.723 1.00 0.00 O ATOM 700 CG2 THR A 48 -1.162 8.712 -7.374 1.00 0.00 C ATOM 0 H THR A 48 2.222 7.274 -5.504 1.00 0.00 H new ATOM 0 HA THR A 48 -0.715 7.108 -5.202 1.00 0.00 H new ATOM 0 HB THR A 48 0.947 8.433 -7.327 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.270 10.421 -6.228 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.119 9.671 -7.891 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.296 7.913 -8.103 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.001 8.712 -6.678 1.00 0.00 H new ATOM 708 N ARG A 49 1.204 5.798 -7.555 1.00 0.00 N ATOM 709 CA ARG A 49 1.284 4.714 -8.525 1.00 0.00 C ATOM 710 C ARG A 49 1.221 3.361 -7.828 1.00 0.00 C ATOM 711 O ARG A 49 0.711 2.390 -8.386 1.00 0.00 O ATOM 712 CB ARG A 49 2.570 4.824 -9.345 1.00 0.00 C ATOM 713 CG ARG A 49 2.404 4.400 -10.795 1.00 0.00 C ATOM 714 CD ARG A 49 2.106 2.914 -10.911 1.00 0.00 C ATOM 715 NE ARG A 49 2.630 2.345 -12.150 1.00 0.00 N ATOM 716 CZ ARG A 49 2.137 2.621 -13.353 1.00 0.00 C ATOM 717 NH1 ARG A 49 1.112 3.452 -13.477 1.00 0.00 N ATOM 718 NH2 ARG A 49 2.669 2.064 -14.433 1.00 0.00 N ATOM 0 H ARG A 49 2.046 6.370 -7.490 1.00 0.00 H new ATOM 0 HA ARG A 49 0.431 4.797 -9.198 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.924 5.855 -9.315 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.341 4.209 -8.881 1.00 0.00 H new ATOM 0 HG2 ARG A 49 1.596 4.971 -11.252 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.313 4.634 -11.350 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.540 2.390 -10.060 1.00 0.00 H new ATOM 0 HD3 ARG A 49 1.028 2.756 -10.867 1.00 0.00 H new ATOM 0 HE ARG A 49 3.418 1.700 -12.089 1.00 0.00 H new ATOM 0 HH11 ARG A 49 0.700 3.881 -12.648 1.00 0.00 H new ATOM 0 HH12 ARG A 49 0.735 3.663 -14.401 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.457 1.423 -14.341 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.290 2.276 -15.356 1.00 0.00 H new ATOM 732 N SER A 50 1.731 3.305 -6.604 1.00 0.00 N ATOM 733 CA SER A 50 1.715 2.068 -5.837 1.00 0.00 C ATOM 734 C SER A 50 0.299 1.740 -5.406 1.00 0.00 C ATOM 735 O SER A 50 -0.269 0.742 -5.840 1.00 0.00 O ATOM 736 CB SER A 50 2.627 2.175 -4.616 1.00 0.00 C ATOM 737 OG SER A 50 2.683 3.506 -4.134 1.00 0.00 O ATOM 0 H SER A 50 2.158 4.097 -6.124 1.00 0.00 H new ATOM 0 HA SER A 50 2.087 1.265 -6.473 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.264 1.515 -3.828 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.630 1.837 -4.877 1.00 0.00 H new ATOM 0 HG SER A 50 2.913 3.500 -3.181 1.00 0.00 H new ATOM 743 N ALA A 51 -0.275 2.590 -4.560 1.00 0.00 N ATOM 744 CA ALA A 51 -1.637 2.378 -4.096 1.00 0.00 C ATOM 745 C ALA A 51 -2.641 2.442 -5.247 1.00 0.00 C ATOM 746 O ALA A 51 -3.796 2.057 -5.081 1.00 0.00 O ATOM 747 CB ALA A 51 -2.000 3.368 -3.007 1.00 0.00 C ATOM 0 H ALA A 51 0.179 3.424 -4.186 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.685 1.374 -3.674 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.023 3.188 -2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.321 3.246 -2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.917 4.383 -3.396 1.00 0.00 H new ATOM 753 N GLN A 52 -2.200 2.905 -6.421 1.00 0.00 N ATOM 754 CA GLN A 52 -3.081 2.973 -7.581 1.00 0.00 C ATOM 755 C GLN A 52 -3.211 1.589 -8.201 1.00 0.00 C ATOM 756 O GLN A 52 -4.294 1.177 -8.614 1.00 0.00 O ATOM 757 CB GLN A 52 -2.552 3.964 -8.618 1.00 0.00 C ATOM 758 CG GLN A 52 -3.084 5.377 -8.440 1.00 0.00 C ATOM 759 CD GLN A 52 -4.107 5.752 -9.496 1.00 0.00 C ATOM 760 OE1 GLN A 52 -4.144 6.890 -9.962 1.00 0.00 O ATOM 761 NE2 GLN A 52 -4.943 4.793 -9.876 1.00 0.00 N ATOM 0 H GLN A 52 -1.249 3.234 -6.588 1.00 0.00 H new ATOM 0 HA GLN A 52 -4.060 3.321 -7.252 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.464 3.986 -8.565 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.815 3.609 -9.614 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.536 5.470 -7.452 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.253 6.082 -8.478 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.875 3.863 -9.462 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.653 4.986 -10.582 1.00 0.00 H new ATOM 770 N ALA A 53 -2.095 0.865 -8.237 1.00 0.00 N ATOM 771 CA ALA A 53 -2.081 -0.488 -8.776 1.00 0.00 C ATOM 772 C ALA A 53 -2.610 -1.472 -7.738 1.00 0.00 C ATOM 773 O ALA A 53 -3.083 -2.558 -8.073 1.00 0.00 O ATOM 774 CB ALA A 53 -0.672 -0.871 -9.192 1.00 0.00 C ATOM 0 H ALA A 53 -1.191 1.194 -7.899 1.00 0.00 H new ATOM 0 HA ALA A 53 -2.727 -0.524 -9.653 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.674 -1.884 -9.593 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.317 -0.179 -9.956 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -0.012 -0.825 -8.326 1.00 0.00 H new ATOM 780 N PHE A 54 -2.528 -1.070 -6.474 1.00 0.00 N ATOM 781 CA PHE A 54 -2.990 -1.882 -5.365 1.00 0.00 C ATOM 782 C PHE A 54 -4.518 -1.831 -5.288 1.00 0.00 C ATOM 783 O PHE A 54 -5.170 -2.841 -5.022 1.00 0.00 O ATOM 784 CB PHE A 54 -2.328 -1.365 -4.068 1.00 0.00 C ATOM 785 CG PHE A 54 -3.212 -1.329 -2.856 1.00 0.00 C ATOM 786 CD1 PHE A 54 -4.178 -0.347 -2.714 1.00 0.00 C ATOM 787 CD2 PHE A 54 -3.066 -2.275 -1.860 1.00 0.00 C ATOM 788 CE1 PHE A 54 -4.983 -0.309 -1.594 1.00 0.00 C ATOM 789 CE2 PHE A 54 -3.867 -2.245 -0.744 1.00 0.00 C ATOM 790 CZ PHE A 54 -4.822 -1.261 -0.610 1.00 0.00 C ATOM 0 H PHE A 54 -2.138 -0.170 -6.194 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.708 -2.925 -5.505 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.465 -1.993 -3.847 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.951 -0.359 -4.250 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -4.303 0.396 -3.487 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.315 -3.045 -1.959 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.733 0.461 -1.489 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -3.748 -2.992 0.027 1.00 0.00 H new ATOM 0 HZ PHE A 54 -5.447 -1.235 0.270 1.00 0.00 H new ATOM 800 N THR A 55 -5.078 -0.648 -5.524 1.00 0.00 N ATOM 801 CA THR A 55 -6.523 -0.474 -5.481 1.00 0.00 C ATOM 802 C THR A 55 -7.177 -1.255 -6.601 1.00 0.00 C ATOM 803 O THR A 55 -8.197 -1.909 -6.400 1.00 0.00 O ATOM 804 CB THR A 55 -6.900 0.998 -5.575 1.00 0.00 C ATOM 805 OG1 THR A 55 -8.306 1.151 -5.663 1.00 0.00 O ATOM 806 CG2 THR A 55 -6.285 1.707 -6.761 1.00 0.00 C ATOM 0 H THR A 55 -4.555 0.199 -5.746 1.00 0.00 H new ATOM 0 HA THR A 55 -6.883 -0.855 -4.525 1.00 0.00 H new ATOM 0 HB THR A 55 -6.508 1.451 -4.664 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.528 2.104 -5.721 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.598 2.751 -6.763 1.00 0.00 H new ATOM 0 HG22 THR A 55 -5.198 1.654 -6.693 1.00 0.00 H new ATOM 0 HG23 THR A 55 -6.615 1.228 -7.683 1.00 0.00 H new ATOM 814 N HIS A 56 -6.568 -1.211 -7.777 1.00 0.00 N ATOM 815 CA HIS A 56 -7.082 -1.955 -8.909 1.00 0.00 C ATOM 816 C HIS A 56 -7.107 -3.438 -8.557 1.00 0.00 C ATOM 817 O HIS A 56 -7.887 -4.212 -9.110 1.00 0.00 O ATOM 818 CB HIS A 56 -6.207 -1.726 -10.138 1.00 0.00 C ATOM 819 CG HIS A 56 -6.795 -2.265 -11.405 1.00 0.00 C ATOM 820 ND1 HIS A 56 -6.279 -3.339 -12.096 1.00 0.00 N ATOM 821 CD2 HIS A 56 -7.884 -1.858 -12.106 1.00 0.00 C ATOM 822 CE1 HIS A 56 -7.051 -3.546 -13.171 1.00 0.00 C ATOM 823 NE2 HIS A 56 -8.040 -2.673 -13.223 1.00 0.00 N ATOM 0 H HIS A 56 -5.724 -0.671 -7.968 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.091 -1.613 -9.138 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.033 -0.656 -10.255 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -5.235 -2.191 -9.973 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -5.455 -3.881 -11.835 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -8.527 -1.033 -11.839 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -6.886 -4.325 -13.900 1.00 0.00 H new ATOM 831 N LEU A 57 -6.231 -3.819 -7.625 1.00 0.00 N ATOM 832 CA LEU A 57 -6.128 -5.199 -7.180 1.00 0.00 C ATOM 833 C LEU A 57 -7.120 -5.506 -6.057 1.00 0.00 C ATOM 834 O LEU A 57 -7.514 -6.656 -5.876 1.00 0.00 O ATOM 835 CB LEU A 57 -4.701 -5.490 -6.708 1.00 0.00 C ATOM 836 CG LEU A 57 -4.507 -6.845 -6.028 1.00 0.00 C ATOM 837 CD1 LEU A 57 -3.512 -7.694 -6.803 1.00 0.00 C ATOM 838 CD2 LEU A 57 -4.045 -6.657 -4.591 1.00 0.00 C ATOM 0 H LEU A 57 -5.581 -3.182 -7.165 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.372 -5.841 -8.026 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.032 -5.433 -7.567 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.397 -4.706 -6.014 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.465 -7.365 -6.017 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.387 -8.655 -6.304 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.883 -7.857 -7.815 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.552 -7.180 -6.847 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.912 -7.631 -4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.098 -6.117 -4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.793 -6.088 -4.040 1.00 0.00 H new ATOM 850 N LYS A 58 -7.525 -4.488 -5.294 1.00 0.00 N ATOM 851 CA LYS A 58 -8.468 -4.716 -4.203 1.00 0.00 C ATOM 852 C LYS A 58 -9.879 -4.946 -4.734 1.00 0.00 C ATOM 853 O LYS A 58 -10.587 -5.842 -4.276 1.00 0.00 O ATOM 854 CB LYS A 58 -8.458 -3.552 -3.205 1.00 0.00 C ATOM 855 CG LYS A 58 -7.150 -3.408 -2.443 1.00 0.00 C ATOM 856 CD LYS A 58 -6.586 -4.754 -1.995 1.00 0.00 C ATOM 857 CE LYS A 58 -7.640 -5.632 -1.323 1.00 0.00 C ATOM 858 NZ LYS A 58 -7.751 -6.975 -1.959 1.00 0.00 N ATOM 0 H LYS A 58 -7.222 -3.521 -5.409 1.00 0.00 H new ATOM 0 HA LYS A 58 -8.147 -5.616 -3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -8.659 -2.624 -3.741 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.270 -3.691 -2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -6.419 -2.903 -3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -7.309 -2.775 -1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -6.176 -5.279 -2.858 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -5.761 -4.587 -1.303 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -7.390 -5.752 -0.269 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -8.607 -5.131 -1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -7.843 -7.702 -1.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -8.589 -6.999 -2.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -6.899 -7.162 -2.525 1.00 0.00 H new ATOM 872 N ALA A 59 -10.275 -4.134 -5.702 1.00 0.00 N ATOM 873 CA ALA A 59 -11.598 -4.247 -6.302 1.00 0.00 C ATOM 874 C ALA A 59 -11.662 -5.412 -7.289 1.00 0.00 C ATOM 875 O ALA A 59 -12.740 -5.923 -7.590 1.00 0.00 O ATOM 876 CB ALA A 59 -11.976 -2.947 -6.995 1.00 0.00 C ATOM 0 H ALA A 59 -9.699 -3.388 -6.090 1.00 0.00 H new ATOM 0 HA ALA A 59 -12.313 -4.444 -5.503 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -12.967 -3.046 -7.439 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -11.984 -2.136 -6.267 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -11.249 -2.726 -7.776 1.00 0.00 H new ATOM 882 N LYS A 60 -10.501 -5.825 -7.793 1.00 0.00 N ATOM 883 CA LYS A 60 -10.432 -6.927 -8.749 1.00 0.00 C ATOM 884 C LYS A 60 -9.583 -8.074 -8.204 1.00 0.00 C ATOM 885 O LYS A 60 -10.078 -9.183 -8.002 1.00 0.00 O ATOM 886 CB LYS A 60 -9.855 -6.440 -10.079 1.00 0.00 C ATOM 887 CG LYS A 60 -10.417 -5.102 -10.530 1.00 0.00 C ATOM 888 CD LYS A 60 -11.358 -5.263 -11.712 1.00 0.00 C ATOM 889 CE LYS A 60 -10.965 -4.355 -12.867 1.00 0.00 C ATOM 890 NZ LYS A 60 -10.100 -5.057 -13.854 1.00 0.00 N ATOM 0 H LYS A 60 -9.598 -5.414 -7.556 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.445 -7.295 -8.911 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.772 -6.358 -9.988 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -10.055 -7.187 -10.848 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.948 -4.632 -9.702 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.599 -4.436 -10.803 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.351 -6.301 -12.045 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -12.377 -5.036 -11.400 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.864 -3.992 -13.365 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -10.440 -3.482 -12.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -9.332 -4.423 -14.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -9.695 -5.909 -13.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -10.668 -5.330 -14.681 1.00 0.00 H new ATOM 904 N GLY A 61 -8.303 -7.797 -7.971 1.00 0.00 N ATOM 905 CA GLY A 61 -7.401 -8.812 -7.452 1.00 0.00 C ATOM 906 C GLY A 61 -7.830 -9.330 -6.092 1.00 0.00 C ATOM 907 O GLY A 61 -8.997 -9.667 -5.892 1.00 0.00 O ATOM 0 H GLY A 61 -7.873 -6.886 -8.133 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -7.352 -9.644 -8.155 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.396 -8.397 -7.379 1.00 0.00 H new ATOM 911 N GLU A 62 -6.889 -9.401 -5.152 1.00 0.00 N ATOM 912 CA GLU A 62 -7.198 -9.890 -3.813 1.00 0.00 C ATOM 913 C GLU A 62 -6.072 -9.596 -2.823 1.00 0.00 C ATOM 914 O GLU A 62 -4.914 -9.427 -3.207 1.00 0.00 O ATOM 915 CB GLU A 62 -7.474 -11.394 -3.851 1.00 0.00 C ATOM 916 CG GLU A 62 -6.363 -12.198 -4.507 1.00 0.00 C ATOM 917 CD GLU A 62 -6.888 -13.209 -5.507 1.00 0.00 C ATOM 918 OE1 GLU A 62 -7.334 -14.294 -5.076 1.00 0.00 O ATOM 919 OE2 GLU A 62 -6.854 -12.916 -6.721 1.00 0.00 O ATOM 0 H GLU A 62 -5.916 -9.129 -5.292 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.088 -9.362 -3.471 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -7.620 -11.754 -2.833 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -8.406 -11.571 -4.388 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.676 -11.518 -5.010 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.792 -12.717 -3.737 1.00 0.00 H new ATOM 926 N ILE A 63 -6.434 -9.552 -1.545 1.00 0.00 N ATOM 927 CA ILE A 63 -5.491 -9.298 -0.464 1.00 0.00 C ATOM 928 C ILE A 63 -6.074 -9.815 0.847 1.00 0.00 C ATOM 929 O ILE A 63 -7.254 -9.607 1.131 1.00 0.00 O ATOM 930 CB ILE A 63 -5.159 -7.783 -0.325 1.00 0.00 C ATOM 931 CG1 ILE A 63 -4.256 -7.335 -1.476 1.00 0.00 C ATOM 932 CG2 ILE A 63 -4.497 -7.480 1.020 1.00 0.00 C ATOM 933 CD1 ILE A 63 -3.750 -5.917 -1.331 1.00 0.00 C ATOM 0 H ILE A 63 -7.394 -9.692 -1.230 1.00 0.00 H new ATOM 0 HA ILE A 63 -4.564 -9.820 -0.699 1.00 0.00 H new ATOM 0 HB ILE A 63 -6.095 -7.226 -0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.404 -8.011 -1.543 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -4.806 -7.422 -2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -4.278 -6.414 1.086 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -5.171 -7.763 1.829 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -3.570 -8.047 1.105 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -3.117 -5.668 -2.182 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -4.596 -5.231 -1.295 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -3.172 -5.829 -0.411 1.00 0.00 H new ATOM 945 N PRO A 64 -5.257 -10.477 1.675 1.00 0.00 N ATOM 946 CA PRO A 64 -5.715 -10.989 2.960 1.00 0.00 C ATOM 947 C PRO A 64 -6.411 -9.900 3.766 1.00 0.00 C ATOM 948 O PRO A 64 -5.898 -8.791 3.897 1.00 0.00 O ATOM 949 CB PRO A 64 -4.418 -11.433 3.638 1.00 0.00 C ATOM 950 CG PRO A 64 -3.522 -11.779 2.506 1.00 0.00 C ATOM 951 CD PRO A 64 -3.828 -10.761 1.449 1.00 0.00 C ATOM 0 HA PRO A 64 -6.445 -11.793 2.866 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -3.996 -10.638 4.252 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -4.582 -12.289 4.293 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -2.474 -11.737 2.804 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -3.711 -12.791 2.147 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -3.215 -9.866 1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -3.646 -11.150 0.447 1.00 0.00 H new ATOM 959 N GLU A 65 -7.584 -10.220 4.286 1.00 0.00 N ATOM 960 CA GLU A 65 -8.366 -9.275 5.073 1.00 0.00 C ATOM 961 C GLU A 65 -7.606 -8.851 6.318 1.00 0.00 C ATOM 962 O GLU A 65 -7.808 -7.756 6.840 1.00 0.00 O ATOM 963 CB GLU A 65 -9.693 -9.904 5.445 1.00 0.00 C ATOM 964 CG GLU A 65 -10.518 -9.076 6.416 1.00 0.00 C ATOM 965 CD GLU A 65 -11.996 -9.082 6.077 1.00 0.00 C ATOM 966 OE1 GLU A 65 -12.549 -10.179 5.852 1.00 0.00 O ATOM 967 OE2 GLU A 65 -12.600 -7.990 6.035 1.00 0.00 O ATOM 0 H GLU A 65 -8.021 -11.135 4.177 1.00 0.00 H new ATOM 0 HA GLU A 65 -8.549 -8.382 4.475 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -10.274 -10.066 4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -9.508 -10.884 5.885 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -10.379 -9.462 7.426 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -10.153 -8.049 6.414 1.00 0.00 H new ATOM 974 N VAL A 66 -6.701 -9.717 6.771 1.00 0.00 N ATOM 975 CA VAL A 66 -5.852 -9.431 7.936 1.00 0.00 C ATOM 976 C VAL A 66 -5.353 -7.981 7.848 1.00 0.00 C ATOM 977 O VAL A 66 -5.160 -7.302 8.856 1.00 0.00 O ATOM 978 CB VAL A 66 -4.652 -10.433 8.000 1.00 0.00 C ATOM 979 CG1 VAL A 66 -4.203 -10.819 6.604 1.00 0.00 C ATOM 980 CG2 VAL A 66 -3.449 -9.895 8.775 1.00 0.00 C ATOM 0 H VAL A 66 -6.533 -10.630 6.348 1.00 0.00 H new ATOM 0 HA VAL A 66 -6.433 -9.554 8.850 1.00 0.00 H new ATOM 0 HB VAL A 66 -5.025 -11.305 8.537 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -3.368 -11.516 6.670 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -5.029 -11.292 6.074 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -3.889 -9.926 6.063 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -2.655 -10.642 8.779 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -3.088 -8.983 8.299 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -3.746 -9.676 9.801 1.00 0.00 H new ATOM 990 N ALA A 67 -5.169 -7.532 6.613 1.00 0.00 N ATOM 991 CA ALA A 67 -4.719 -6.182 6.325 1.00 0.00 C ATOM 992 C ALA A 67 -5.849 -5.170 6.523 1.00 0.00 C ATOM 993 O ALA A 67 -5.672 -4.141 7.175 1.00 0.00 O ATOM 994 CB ALA A 67 -4.220 -6.124 4.898 1.00 0.00 C ATOM 0 H ALA A 67 -5.329 -8.099 5.781 1.00 0.00 H new ATOM 0 HA ALA A 67 -3.914 -5.925 7.014 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -3.880 -5.113 4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -3.392 -6.822 4.773 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.028 -6.395 4.219 1.00 0.00 H new ATOM 1000 N PHE A 68 -7.011 -5.479 5.946 1.00 0.00 N ATOM 1001 CA PHE A 68 -8.184 -4.611 6.042 1.00 0.00 C ATOM 1002 C PHE A 68 -9.015 -4.956 7.272 1.00 0.00 C ATOM 1003 O PHE A 68 -10.238 -5.075 7.191 1.00 0.00 O ATOM 1004 CB PHE A 68 -9.058 -4.740 4.784 1.00 0.00 C ATOM 1005 CG PHE A 68 -8.350 -4.432 3.507 1.00 0.00 C ATOM 1006 CD1 PHE A 68 -7.341 -5.251 3.050 1.00 0.00 C ATOM 1007 CD2 PHE A 68 -8.703 -3.324 2.757 1.00 0.00 C ATOM 1008 CE1 PHE A 68 -6.695 -4.972 1.877 1.00 0.00 C ATOM 1009 CE2 PHE A 68 -8.058 -3.042 1.580 1.00 0.00 C ATOM 1010 CZ PHE A 68 -7.048 -3.868 1.137 1.00 0.00 C ATOM 0 H PHE A 68 -7.165 -6.329 5.404 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.830 -3.584 6.129 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -9.451 -5.756 4.732 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -9.914 -4.072 4.881 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -7.057 -6.121 3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -9.494 -2.675 3.102 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -5.905 -5.621 1.531 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -8.341 -2.175 1.002 1.00 0.00 H new ATOM 0 HZ PHE A 68 -6.535 -3.649 0.212 1.00 0.00 H new ATOM 1020 N MET A 69 -8.349 -5.121 8.409 1.00 0.00 N ATOM 1021 CA MET A 69 -9.036 -5.458 9.649 1.00 0.00 C ATOM 1022 C MET A 69 -9.727 -6.812 9.529 1.00 0.00 C ATOM 1023 O MET A 69 -10.408 -7.086 8.540 1.00 0.00 O ATOM 1024 CB MET A 69 -10.060 -4.378 10.002 1.00 0.00 C ATOM 1025 CG MET A 69 -10.037 -3.970 11.466 1.00 0.00 C ATOM 1026 SD MET A 69 -11.225 -4.891 12.461 1.00 0.00 S ATOM 1027 CE MET A 69 -12.189 -3.554 13.162 1.00 0.00 C ATOM 0 H MET A 69 -7.337 -5.027 8.497 1.00 0.00 H new ATOM 0 HA MET A 69 -8.294 -5.514 10.445 1.00 0.00 H new ATOM 0 HB2 MET A 69 -9.874 -3.498 9.386 1.00 0.00 H new ATOM 0 HB3 MET A 69 -11.057 -4.739 9.750 1.00 0.00 H new ATOM 0 HG2 MET A 69 -9.035 -4.125 11.867 1.00 0.00 H new ATOM 0 HG3 MET A 69 -10.251 -2.904 11.546 1.00 0.00 H new ATOM 0 HE1 MET A 69 -12.968 -3.965 13.804 1.00 0.00 H new ATOM 0 HE2 MET A 69 -11.539 -2.906 13.749 1.00 0.00 H new ATOM 0 HE3 MET A 69 -12.648 -2.977 12.359 1.00 0.00 H new ATOM 1037 N LYS A 70 -9.544 -7.657 10.536 1.00 0.00 N ATOM 1038 CA LYS A 70 -10.147 -8.985 10.537 1.00 0.00 C ATOM 1039 C LYS A 70 -10.678 -9.341 11.922 1.00 0.00 C ATOM 1040 O LYS A 70 -10.806 -8.423 12.759 1.00 0.00 O ATOM 1041 CB LYS A 70 -9.125 -10.030 10.084 1.00 0.00 C ATOM 1042 CG LYS A 70 -7.965 -10.201 11.052 1.00 0.00 C ATOM 1043 CD LYS A 70 -7.121 -8.939 11.140 1.00 0.00 C ATOM 1044 CE LYS A 70 -5.637 -9.260 11.096 1.00 0.00 C ATOM 1045 NZ LYS A 70 -5.105 -9.618 12.440 1.00 0.00 N ATOM 1046 OXT LYS A 70 -10.961 -10.535 12.157 1.00 0.00 O ATOM 0 H LYS A 70 -8.984 -7.447 11.362 1.00 0.00 H new ATOM 0 HA LYS A 70 -10.984 -8.978 9.839 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -9.628 -10.989 9.959 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.734 -9.745 9.107 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -8.349 -10.453 12.041 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -7.341 -11.035 10.730 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -7.375 -8.272 10.316 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.353 -8.408 12.063 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.465 -10.086 10.406 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -5.091 -8.400 10.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -4.089 -9.830 12.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -5.246 -8.821 13.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -5.608 -10.454 12.801 1.00 0.00 H new