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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 50 TYR OH : rot -104:sc= 0.913 USER MOD Set 2.1: A 39 GLN : amide:sc= -2.03 K(o=-3.1,f=-4.9!) USER MOD Set 2.2: A 89 MET CE :methyl -142:sc= -1.04 (180deg=-3.05) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.99 X(o=-0.99,f=-1.3!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.102 USER MOD Single : A 41 THR OG1 : rot -23:sc= 0.323 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.164 USER MOD Single : A 46 SER OG : rot 85:sc= -0.4 USER MOD Single : A 56 GLN : amide:sc= -0.814 X(o=-0.81,f=-1.3!) USER MOD Single : A 64 GLN : amide:sc= -0.504 K(o=-0.5,f=0) USER MOD Single : A 66 MET CE :methyl -136:sc= -1.9 (180deg=-6.67!) USER MOD Single : A 86 MET CE :methyl 178:sc= 0 (180deg=-0.0202) USER MOD Single : A 87 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 2.233 10.137 -3.860 1.00 0.00 N ATOM 150 CA TRP A 11 1.236 9.629 -4.796 1.00 0.00 C ATOM 151 C TRP A 11 0.188 10.704 -5.094 1.00 0.00 C ATOM 152 O TRP A 11 -0.042 11.600 -4.284 1.00 0.00 O ATOM 153 CB TRP A 11 0.590 8.334 -4.247 1.00 0.00 C ATOM 154 CG TRP A 11 -0.785 8.488 -3.647 1.00 0.00 C ATOM 155 CD1 TRP A 11 -1.893 7.754 -3.964 1.00 0.00 C ATOM 156 CD2 TRP A 11 -1.203 9.437 -2.656 1.00 0.00 C ATOM 157 NE1 TRP A 11 -2.970 8.180 -3.227 1.00 0.00 N ATOM 158 CE2 TRP A 11 -2.574 9.211 -2.417 1.00 0.00 C ATOM 159 CE3 TRP A 11 -0.556 10.448 -1.940 1.00 0.00 C ATOM 160 CZ2 TRP A 11 -3.303 9.959 -1.497 1.00 0.00 C ATOM 161 CZ3 TRP A 11 -1.282 11.192 -1.031 1.00 0.00 C ATOM 162 CH2 TRP A 11 -2.643 10.944 -0.815 1.00 0.00 C ATOM 0 HA TRP A 11 1.727 9.378 -5.736 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.532 7.608 -5.058 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.251 7.914 -3.489 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.918 6.954 -4.689 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.912 7.792 -3.275 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.495 10.644 -2.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.352 9.768 -1.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.792 11.979 -0.477 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.182 11.542 -0.096 1.00 0.00 H new ATOM 173 N ASP A 12 -0.428 10.622 -6.266 1.00 0.00 N ATOM 174 CA ASP A 12 -1.457 11.580 -6.643 1.00 0.00 C ATOM 175 C ASP A 12 -2.835 11.082 -6.210 1.00 0.00 C ATOM 176 O ASP A 12 -3.142 9.897 -6.336 1.00 0.00 O ATOM 177 CB ASP A 12 -1.439 11.823 -8.152 1.00 0.00 C ATOM 178 CG ASP A 12 -0.031 11.879 -8.713 1.00 0.00 C ATOM 179 OD1 ASP A 12 0.896 12.238 -7.956 1.00 0.00 O ATOM 180 OD2 ASP A 12 0.144 11.566 -9.909 1.00 0.00 O ATOM 0 H ASP A 12 -0.234 9.907 -6.967 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.248 12.522 -6.135 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.995 11.029 -8.651 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.952 12.759 -8.372 1.00 0.00 H new ATOM 185 N PRO A 13 -3.681 11.981 -5.679 1.00 0.00 N ATOM 186 CA PRO A 13 -5.019 11.622 -5.209 1.00 0.00 C ATOM 187 C PRO A 13 -6.030 11.513 -6.346 1.00 0.00 C ATOM 188 O PRO A 13 -7.049 10.835 -6.220 1.00 0.00 O ATOM 189 CB PRO A 13 -5.379 12.781 -4.283 1.00 0.00 C ATOM 190 CG PRO A 13 -4.654 13.953 -4.851 1.00 0.00 C ATOM 191 CD PRO A 13 -3.394 13.415 -5.482 1.00 0.00 C ATOM 0 HA PRO A 13 -5.036 10.644 -4.727 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.455 12.952 -4.262 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.068 12.581 -3.258 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.268 14.468 -5.590 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.418 14.678 -4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.176 13.913 -6.427 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.528 13.564 -4.836 1.00 0.00 H new ATOM 199 N GLN A 14 -5.744 12.189 -7.455 1.00 0.00 N ATOM 200 CA GLN A 14 -6.636 12.172 -8.609 1.00 0.00 C ATOM 201 C GLN A 14 -6.152 11.181 -9.662 1.00 0.00 C ATOM 202 O GLN A 14 -6.950 10.459 -10.261 1.00 0.00 O ATOM 203 CB GLN A 14 -6.737 13.571 -9.220 1.00 0.00 C ATOM 204 CG GLN A 14 -7.412 14.585 -8.311 1.00 0.00 C ATOM 205 CD GLN A 14 -7.043 16.014 -8.656 1.00 0.00 C ATOM 206 OE1 GLN A 14 -7.823 16.737 -9.276 1.00 0.00 O ATOM 207 NE2 GLN A 14 -5.847 16.428 -8.257 1.00 0.00 N ATOM 0 H GLN A 14 -4.904 12.754 -7.578 1.00 0.00 H new ATOM 0 HA GLN A 14 -7.622 11.856 -8.268 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.735 13.925 -9.464 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -7.291 13.510 -10.157 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -8.493 14.466 -8.380 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -7.134 14.382 -7.277 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -5.233 15.795 -7.745 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.542 17.380 -8.462 1.00 0.00 H new ATOM 216 N ASN A 15 -4.843 11.150 -9.884 1.00 0.00 N ATOM 217 CA ASN A 15 -4.256 10.250 -10.869 1.00 0.00 C ATOM 218 C ASN A 15 -3.931 8.895 -10.248 1.00 0.00 C ATOM 219 O ASN A 15 -3.955 7.868 -10.927 1.00 0.00 O ATOM 220 CB ASN A 15 -2.989 10.869 -11.462 1.00 0.00 C ATOM 221 CG ASN A 15 -3.212 12.288 -11.949 1.00 0.00 C ATOM 222 OD1 ASN A 15 -4.304 12.639 -12.395 1.00 0.00 O ATOM 223 ND2 ASN A 15 -2.173 13.112 -11.867 1.00 0.00 N ATOM 0 H ASN A 15 -4.168 11.738 -9.395 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.986 10.097 -11.664 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.200 10.866 -10.710 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.641 10.253 -12.292 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.263 14.078 -12.181 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.286 12.778 -11.490 1.00 0.00 H new ATOM 230 N GLY A 16 -3.626 8.900 -8.955 1.00 0.00 N ATOM 231 CA GLY A 16 -3.300 7.666 -8.264 1.00 0.00 C ATOM 232 C GLY A 16 -1.833 7.581 -7.891 1.00 0.00 C ATOM 233 O GLY A 16 -1.215 8.589 -7.548 1.00 0.00 O ATOM 0 H GLY A 16 -3.599 9.737 -8.373 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.906 7.587 -7.362 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.560 6.818 -8.898 1.00 0.00 H new ATOM 237 N PHE A 17 -1.278 6.375 -7.945 1.00 0.00 N ATOM 238 CA PHE A 17 0.125 6.166 -7.607 1.00 0.00 C ATOM 239 C PHE A 17 1.027 6.470 -8.797 1.00 0.00 C ATOM 240 O PHE A 17 0.650 6.250 -9.947 1.00 0.00 O ATOM 241 CB PHE A 17 0.351 4.731 -7.130 1.00 0.00 C ATOM 242 CG PHE A 17 0.988 4.646 -5.773 1.00 0.00 C ATOM 243 CD1 PHE A 17 2.307 5.029 -5.588 1.00 0.00 C ATOM 244 CD2 PHE A 17 0.266 4.193 -4.681 1.00 0.00 C ATOM 245 CE1 PHE A 17 2.895 4.955 -4.339 1.00 0.00 C ATOM 246 CE2 PHE A 17 0.849 4.117 -3.430 1.00 0.00 C ATOM 247 CZ PHE A 17 2.165 4.499 -3.259 1.00 0.00 C ATOM 0 H PHE A 17 -1.777 5.529 -8.219 1.00 0.00 H new ATOM 0 HA PHE A 17 0.381 6.852 -6.800 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.606 4.209 -7.107 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.981 4.211 -7.852 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.882 5.389 -6.429 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.764 3.896 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.925 5.254 -4.208 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.276 3.759 -2.587 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.623 4.441 -2.282 1.00 0.00 H new ATOM 257 N ASP A 18 2.223 6.975 -8.510 1.00 0.00 N ATOM 258 CA ASP A 18 3.183 7.307 -9.555 1.00 0.00 C ATOM 259 C ASP A 18 3.947 6.067 -10.005 1.00 0.00 C ATOM 260 O ASP A 18 5.175 6.018 -9.926 1.00 0.00 O ATOM 261 CB ASP A 18 4.162 8.371 -9.059 1.00 0.00 C ATOM 262 CG ASP A 18 4.509 9.384 -10.132 1.00 0.00 C ATOM 263 OD1 ASP A 18 4.287 9.084 -11.325 1.00 0.00 O ATOM 264 OD2 ASP A 18 5.002 10.476 -9.781 1.00 0.00 O ATOM 0 H ASP A 18 2.550 7.163 -7.562 1.00 0.00 H new ATOM 0 HA ASP A 18 2.631 7.702 -10.408 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.729 8.888 -8.202 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.075 7.887 -8.712 1.00 0.00 H new ATOM 269 N VAL A 19 3.212 5.068 -10.482 1.00 0.00 N ATOM 270 CA VAL A 19 3.818 3.827 -10.951 1.00 0.00 C ATOM 271 C VAL A 19 4.934 4.106 -11.952 1.00 0.00 C ATOM 272 O VAL A 19 5.845 3.296 -12.122 1.00 0.00 O ATOM 273 CB VAL A 19 2.774 2.901 -11.597 1.00 0.00 C ATOM 274 CG1 VAL A 19 2.024 2.122 -10.526 1.00 0.00 C ATOM 275 CG2 VAL A 19 1.810 3.703 -12.459 1.00 0.00 C ATOM 0 H VAL A 19 2.195 5.094 -10.554 1.00 0.00 H new ATOM 0 HA VAL A 19 4.237 3.328 -10.078 1.00 0.00 H new ATOM 0 HB VAL A 19 3.290 2.188 -12.240 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.288 1.471 -10.998 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.729 1.519 -9.954 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.517 2.818 -9.858 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.078 3.031 -12.908 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.296 4.439 -11.841 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.365 4.214 -13.246 1.00 0.00 H new ATOM 285 N ASN A 20 4.865 5.263 -12.601 1.00 0.00 N ATOM 286 CA ASN A 20 5.875 5.652 -13.575 1.00 0.00 C ATOM 287 C ASN A 20 7.167 6.086 -12.885 1.00 0.00 C ATOM 288 O ASN A 20 8.233 6.101 -13.501 1.00 0.00 O ATOM 289 CB ASN A 20 5.349 6.786 -14.457 1.00 0.00 C ATOM 290 CG ASN A 20 5.001 6.316 -15.856 1.00 0.00 C ATOM 291 OD1 ASN A 20 5.754 6.540 -16.804 1.00 0.00 O ATOM 292 ND2 ASN A 20 3.855 5.658 -15.991 1.00 0.00 N ATOM 0 H ASN A 20 4.120 5.947 -12.469 1.00 0.00 H new ATOM 0 HA ASN A 20 6.094 4.785 -14.198 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.465 7.223 -13.993 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.100 7.574 -14.518 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.568 5.316 -16.908 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.262 5.495 -15.178 1.00 0.00 H new ATOM 299 N ASN A 21 7.070 6.437 -11.604 1.00 0.00 N ATOM 300 CA ASN A 21 8.236 6.875 -10.843 1.00 0.00 C ATOM 301 C ASN A 21 8.327 6.155 -9.499 1.00 0.00 C ATOM 302 O ASN A 21 8.979 6.637 -8.573 1.00 0.00 O ATOM 303 CB ASN A 21 8.182 8.387 -10.617 1.00 0.00 C ATOM 304 CG ASN A 21 8.041 9.162 -11.912 1.00 0.00 C ATOM 305 OD1 ASN A 21 8.361 8.660 -12.989 1.00 0.00 O ATOM 306 ND2 ASN A 21 7.560 10.396 -11.812 1.00 0.00 N ATOM 0 H ASN A 21 6.199 6.426 -11.074 1.00 0.00 H new ATOM 0 HA ASN A 21 9.124 6.626 -11.424 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.343 8.624 -9.962 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.088 8.707 -10.102 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.443 10.967 -12.649 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.307 10.772 -10.898 1.00 0.00 H new ATOM 313 N LEU A 22 7.675 5.000 -9.396 1.00 0.00 N ATOM 314 CA LEU A 22 7.696 4.220 -8.162 1.00 0.00 C ATOM 315 C LEU A 22 9.071 3.608 -7.920 1.00 0.00 C ATOM 316 O LEU A 22 9.877 3.479 -8.841 1.00 0.00 O ATOM 317 CB LEU A 22 6.633 3.123 -8.195 1.00 0.00 C ATOM 318 CG LEU A 22 5.219 3.586 -7.841 1.00 0.00 C ATOM 319 CD1 LEU A 22 4.259 2.407 -7.846 1.00 0.00 C ATOM 320 CD2 LEU A 22 5.209 4.276 -6.486 1.00 0.00 C ATOM 0 H LEU A 22 7.127 4.585 -10.150 1.00 0.00 H new ATOM 0 HA LEU A 22 7.473 4.900 -7.340 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.617 2.683 -9.192 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.925 2.333 -7.503 1.00 0.00 H new ATOM 0 HG LEU A 22 4.890 4.302 -8.594 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.257 2.753 -7.592 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.246 1.953 -8.837 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.585 1.669 -7.113 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.195 4.599 -6.250 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.556 3.581 -5.721 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.869 5.143 -6.514 1.00 0.00 H new ATOM 332 N ASP A 23 9.335 3.246 -6.669 1.00 0.00 N ATOM 333 CA ASP A 23 10.617 2.662 -6.295 1.00 0.00 C ATOM 334 C ASP A 23 10.638 1.160 -6.573 1.00 0.00 C ATOM 335 O ASP A 23 9.619 0.482 -6.444 1.00 0.00 O ATOM 336 CB ASP A 23 10.901 2.920 -4.814 1.00 0.00 C ATOM 337 CG ASP A 23 12.384 3.058 -4.525 1.00 0.00 C ATOM 338 OD1 ASP A 23 12.956 4.119 -4.852 1.00 0.00 O ATOM 339 OD2 ASP A 23 12.972 2.105 -3.974 1.00 0.00 O ATOM 0 H ASP A 23 8.677 3.347 -5.896 1.00 0.00 H new ATOM 0 HA ASP A 23 11.392 3.134 -6.899 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.387 3.829 -4.501 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.493 2.102 -4.221 1.00 0.00 H new ATOM 344 N PRO A 24 11.808 0.620 -6.962 1.00 0.00 N ATOM 345 CA PRO A 24 11.957 -0.807 -7.272 1.00 0.00 C ATOM 346 C PRO A 24 11.589 -1.704 -6.097 1.00 0.00 C ATOM 347 O PRO A 24 11.273 -2.880 -6.277 1.00 0.00 O ATOM 348 CB PRO A 24 13.445 -0.955 -7.606 1.00 0.00 C ATOM 349 CG PRO A 24 13.906 0.415 -7.960 1.00 0.00 C ATOM 350 CD PRO A 24 13.068 1.359 -7.149 1.00 0.00 C ATOM 0 HA PRO A 24 11.292 -1.110 -8.081 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.002 -1.350 -6.756 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.595 -1.647 -8.435 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.965 0.541 -7.733 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.784 0.604 -9.027 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.539 1.598 -6.196 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.907 2.303 -7.670 1.00 0.00 H new ATOM 358 N ASP A 25 11.641 -1.148 -4.893 1.00 0.00 N ATOM 359 CA ASP A 25 11.328 -1.907 -3.690 1.00 0.00 C ATOM 360 C ASP A 25 9.822 -1.983 -3.458 1.00 0.00 C ATOM 361 O ASP A 25 9.258 -3.070 -3.329 1.00 0.00 O ATOM 362 CB ASP A 25 12.009 -1.274 -2.475 1.00 0.00 C ATOM 363 CG ASP A 25 13.521 -1.293 -2.586 1.00 0.00 C ATOM 364 OD1 ASP A 25 14.032 -1.497 -3.707 1.00 0.00 O ATOM 365 OD2 ASP A 25 14.194 -1.104 -1.551 1.00 0.00 O ATOM 0 H ASP A 25 11.897 -0.175 -4.724 1.00 0.00 H new ATOM 0 HA ASP A 25 11.703 -2.921 -3.828 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.668 -0.244 -2.366 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.707 -1.807 -1.574 1.00 0.00 H new ATOM 370 N LEU A 26 9.180 -0.823 -3.378 1.00 0.00 N ATOM 371 CA LEU A 26 7.743 -0.765 -3.138 1.00 0.00 C ATOM 372 C LEU A 26 6.958 -1.240 -4.355 1.00 0.00 C ATOM 373 O LEU A 26 5.883 -1.822 -4.221 1.00 0.00 O ATOM 374 CB LEU A 26 7.319 0.654 -2.760 1.00 0.00 C ATOM 375 CG LEU A 26 7.452 1.692 -3.873 1.00 0.00 C ATOM 376 CD1 LEU A 26 6.139 1.836 -4.629 1.00 0.00 C ATOM 377 CD2 LEU A 26 7.888 3.027 -3.293 1.00 0.00 C ATOM 0 H LEU A 26 9.630 0.087 -3.475 1.00 0.00 H new ATOM 0 HA LEU A 26 7.519 -1.434 -2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.280 0.630 -2.430 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.916 0.980 -1.908 1.00 0.00 H new ATOM 0 HG LEU A 26 8.213 1.355 -4.577 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.253 2.580 -5.418 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.866 0.877 -5.071 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.356 2.154 -3.941 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.980 3.760 -4.095 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.146 3.370 -2.571 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.851 2.911 -2.796 1.00 0.00 H new ATOM 389 N ARG A 27 7.494 -0.988 -5.544 1.00 0.00 N ATOM 390 CA ARG A 27 6.832 -1.413 -6.771 1.00 0.00 C ATOM 391 C ARG A 27 6.761 -2.935 -6.832 1.00 0.00 C ATOM 392 O ARG A 27 5.783 -3.503 -7.316 1.00 0.00 O ATOM 393 CB ARG A 27 7.562 -0.861 -7.999 1.00 0.00 C ATOM 394 CG ARG A 27 8.873 -1.564 -8.306 1.00 0.00 C ATOM 395 CD ARG A 27 8.677 -2.706 -9.290 1.00 0.00 C ATOM 396 NE ARG A 27 9.811 -3.625 -9.292 1.00 0.00 N ATOM 397 CZ ARG A 27 10.095 -4.444 -10.300 1.00 0.00 C ATOM 398 NH1 ARG A 27 9.329 -4.459 -11.382 1.00 0.00 N ATOM 399 NH2 ARG A 27 11.145 -5.249 -10.226 1.00 0.00 N ATOM 0 H ARG A 27 8.377 -0.496 -5.684 1.00 0.00 H new ATOM 0 HA ARG A 27 5.817 -1.016 -6.771 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.906 -0.942 -8.866 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.758 0.200 -7.846 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.584 -0.847 -8.716 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.306 -1.949 -7.382 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.768 -3.252 -9.036 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.536 -2.301 -10.292 1.00 0.00 H new ATOM 0 HE ARG A 27 10.420 -3.640 -8.474 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.520 -3.841 -11.442 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.549 -5.088 -12.154 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.736 -5.241 -9.395 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.362 -5.877 -11.000 1.00 0.00 H new ATOM 413 N SER A 28 7.802 -3.588 -6.323 1.00 0.00 N ATOM 414 CA SER A 28 7.850 -5.044 -6.289 1.00 0.00 C ATOM 415 C SER A 28 6.733 -5.598 -5.413 1.00 0.00 C ATOM 416 O SER A 28 6.162 -6.648 -5.705 1.00 0.00 O ATOM 417 CB SER A 28 9.206 -5.519 -5.764 1.00 0.00 C ATOM 418 OG SER A 28 9.815 -6.426 -6.666 1.00 0.00 O ATOM 0 H SER A 28 8.624 -3.130 -5.928 1.00 0.00 H new ATOM 0 HA SER A 28 7.713 -5.413 -7.305 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.860 -4.661 -5.610 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.076 -5.999 -4.794 1.00 0.00 H new ATOM 0 HG SER A 28 10.681 -6.713 -6.307 1.00 0.00 H new ATOM 424 N LEU A 29 6.427 -4.881 -4.336 1.00 0.00 N ATOM 425 CA LEU A 29 5.374 -5.295 -3.417 1.00 0.00 C ATOM 426 C LEU A 29 4.052 -5.471 -4.161 1.00 0.00 C ATOM 427 O LEU A 29 3.481 -6.561 -4.180 1.00 0.00 O ATOM 428 CB LEU A 29 5.226 -4.267 -2.285 1.00 0.00 C ATOM 429 CG LEU A 29 3.889 -4.291 -1.538 1.00 0.00 C ATOM 430 CD1 LEU A 29 3.635 -5.671 -0.956 1.00 0.00 C ATOM 431 CD2 LEU A 29 3.867 -3.233 -0.445 1.00 0.00 C ATOM 0 H LEU A 29 6.893 -4.011 -4.079 1.00 0.00 H new ATOM 0 HA LEU A 29 5.649 -6.255 -2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.027 -4.430 -1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.370 -3.271 -2.703 1.00 0.00 H new ATOM 0 HG LEU A 29 3.092 -4.063 -2.246 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.681 -5.673 -0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.606 -6.406 -1.761 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.435 -5.926 -0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.909 -3.266 0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.671 -3.426 0.265 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.005 -2.247 -0.890 1.00 0.00 H new ATOM 443 N PHE A 30 3.571 -4.393 -4.773 1.00 0.00 N ATOM 444 CA PHE A 30 2.318 -4.434 -5.519 1.00 0.00 C ATOM 445 C PHE A 30 2.296 -5.621 -6.477 1.00 0.00 C ATOM 446 O PHE A 30 1.305 -6.347 -6.559 1.00 0.00 O ATOM 447 CB PHE A 30 2.121 -3.130 -6.296 1.00 0.00 C ATOM 448 CG PHE A 30 2.217 -1.902 -5.437 1.00 0.00 C ATOM 449 CD1 PHE A 30 1.649 -1.878 -4.173 1.00 0.00 C ATOM 450 CD2 PHE A 30 2.879 -0.773 -5.891 1.00 0.00 C ATOM 451 CE1 PHE A 30 1.738 -0.750 -3.379 1.00 0.00 C ATOM 452 CE2 PHE A 30 2.972 0.357 -5.101 1.00 0.00 C ATOM 453 CZ PHE A 30 2.400 0.369 -3.844 1.00 0.00 C ATOM 0 H PHE A 30 4.029 -3.482 -4.767 1.00 0.00 H new ATOM 0 HA PHE A 30 1.501 -4.550 -4.807 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.869 -3.070 -7.086 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.145 -3.149 -6.781 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.131 -2.751 -3.804 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.327 -0.776 -6.873 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.290 -0.744 -2.396 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.492 1.230 -5.466 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.470 1.252 -3.226 1.00 0.00 H new ATOM 463 N SER A 31 3.399 -5.818 -7.191 1.00 0.00 N ATOM 464 CA SER A 31 3.514 -6.927 -8.131 1.00 0.00 C ATOM 465 C SER A 31 3.405 -8.265 -7.407 1.00 0.00 C ATOM 466 O SER A 31 2.629 -9.135 -7.803 1.00 0.00 O ATOM 467 CB SER A 31 4.842 -6.849 -8.884 1.00 0.00 C ATOM 468 OG SER A 31 4.846 -5.769 -9.801 1.00 0.00 O ATOM 0 H SER A 31 4.226 -5.224 -7.137 1.00 0.00 H new ATOM 0 HA SER A 31 2.695 -6.852 -8.846 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.660 -6.730 -8.173 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.017 -7.783 -9.417 1.00 0.00 H new ATOM 0 HG SER A 31 5.707 -5.740 -10.268 1.00 0.00 H new ATOM 474 N ARG A 32 4.189 -8.423 -6.345 1.00 0.00 N ATOM 475 CA ARG A 32 4.181 -9.654 -5.564 1.00 0.00 C ATOM 476 C ARG A 32 2.794 -9.926 -4.994 1.00 0.00 C ATOM 477 O ARG A 32 2.383 -11.078 -4.854 1.00 0.00 O ATOM 478 CB ARG A 32 5.201 -9.567 -4.428 1.00 0.00 C ATOM 479 CG ARG A 32 6.643 -9.636 -4.900 1.00 0.00 C ATOM 480 CD ARG A 32 7.604 -9.158 -3.824 1.00 0.00 C ATOM 481 NE ARG A 32 8.994 -9.213 -4.268 1.00 0.00 N ATOM 482 CZ ARG A 32 10.027 -8.875 -3.503 1.00 0.00 C ATOM 483 NH1 ARG A 32 9.826 -8.455 -2.261 1.00 0.00 N ATOM 484 NH2 ARG A 32 11.261 -8.954 -3.980 1.00 0.00 N ATOM 0 H ARG A 32 4.838 -7.713 -6.006 1.00 0.00 H new ATOM 0 HA ARG A 32 4.451 -10.477 -6.226 1.00 0.00 H new ATOM 0 HB2 ARG A 32 5.049 -8.634 -3.885 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.019 -10.379 -3.724 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.887 -10.661 -5.178 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.764 -9.025 -5.795 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.354 -8.135 -3.543 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.484 -9.772 -2.932 1.00 0.00 H new ATOM 0 HE ARG A 32 9.183 -9.529 -5.219 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.877 -8.391 -1.892 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.620 -8.196 -1.675 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.419 -9.275 -4.935 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.053 -8.694 -3.392 1.00 0.00 H new ATOM 498 N ALA A 33 2.075 -8.856 -4.669 1.00 0.00 N ATOM 499 CA ALA A 33 0.731 -8.977 -4.119 1.00 0.00 C ATOM 500 C ALA A 33 -0.305 -9.195 -5.222 1.00 0.00 C ATOM 501 O ALA A 33 -1.448 -9.557 -4.944 1.00 0.00 O ATOM 502 CB ALA A 33 0.382 -7.741 -3.304 1.00 0.00 C ATOM 0 H ALA A 33 2.401 -7.896 -4.777 1.00 0.00 H new ATOM 0 HA ALA A 33 0.713 -9.850 -3.466 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.625 -7.845 -2.899 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.093 -7.632 -2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.427 -6.859 -3.943 1.00 0.00 H new ATOM 508 N GLY A 34 0.099 -8.981 -6.472 1.00 0.00 N ATOM 509 CA GLY A 34 -0.815 -9.156 -7.585 1.00 0.00 C ATOM 510 C GLY A 34 -1.521 -7.868 -7.969 1.00 0.00 C ATOM 511 O GLY A 34 -2.482 -7.888 -8.737 1.00 0.00 O ATOM 0 H GLY A 34 1.041 -8.690 -6.732 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.265 -9.535 -8.446 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.558 -9.910 -7.325 1.00 0.00 H new ATOM 515 N ILE A 35 -1.050 -6.746 -7.430 1.00 0.00 N ATOM 516 CA ILE A 35 -1.646 -5.451 -7.725 1.00 0.00 C ATOM 517 C ILE A 35 -1.044 -4.845 -8.988 1.00 0.00 C ATOM 518 O ILE A 35 0.144 -4.524 -9.029 1.00 0.00 O ATOM 519 CB ILE A 35 -1.460 -4.468 -6.554 1.00 0.00 C ATOM 520 CG1 ILE A 35 -2.005 -5.077 -5.260 1.00 0.00 C ATOM 521 CG2 ILE A 35 -2.150 -3.148 -6.857 1.00 0.00 C ATOM 522 CD1 ILE A 35 -1.672 -4.271 -4.023 1.00 0.00 C ATOM 0 H ILE A 35 -0.258 -6.710 -6.788 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.712 -5.619 -7.880 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.395 -4.276 -6.423 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.088 -5.172 -5.341 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.605 -6.084 -5.146 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.010 -2.464 -6.020 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.720 -2.711 -7.759 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.215 -3.321 -7.010 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.090 -4.763 -3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.590 -4.198 -3.917 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.096 -3.271 -4.115 1.00 0.00 H new ATOM 534 N SER A 36 -1.869 -4.698 -10.019 1.00 0.00 N ATOM 535 CA SER A 36 -1.418 -4.130 -11.283 1.00 0.00 C ATOM 536 C SER A 36 -1.539 -2.611 -11.268 1.00 0.00 C ATOM 537 O SER A 36 -2.232 -2.042 -10.425 1.00 0.00 O ATOM 538 CB SER A 36 -2.229 -4.708 -12.444 1.00 0.00 C ATOM 539 OG SER A 36 -3.497 -4.084 -12.542 1.00 0.00 O ATOM 0 H SER A 36 -2.853 -4.964 -10.004 1.00 0.00 H new ATOM 0 HA SER A 36 -0.369 -4.392 -11.418 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.681 -4.573 -13.377 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.358 -5.781 -12.302 1.00 0.00 H new ATOM 0 HG SER A 36 -3.995 -4.470 -13.293 1.00 0.00 H new ATOM 545 N GLU A 37 -0.858 -1.958 -12.204 1.00 0.00 N ATOM 546 CA GLU A 37 -0.891 -0.503 -12.293 1.00 0.00 C ATOM 547 C GLU A 37 -2.327 0.006 -12.350 1.00 0.00 C ATOM 548 O GLU A 37 -2.613 1.130 -11.938 1.00 0.00 O ATOM 549 CB GLU A 37 -0.116 -0.027 -13.523 1.00 0.00 C ATOM 550 CG GLU A 37 1.375 0.126 -13.275 1.00 0.00 C ATOM 551 CD GLU A 37 2.211 -0.785 -14.153 1.00 0.00 C ATOM 552 OE1 GLU A 37 1.973 -2.011 -14.134 1.00 0.00 O ATOM 553 OE2 GLU A 37 3.106 -0.273 -14.859 1.00 0.00 O ATOM 0 H GLU A 37 -0.278 -2.412 -12.910 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.418 -0.098 -11.398 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.271 -0.735 -14.337 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.522 0.930 -13.851 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.664 1.162 -13.454 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.589 -0.089 -12.228 1.00 0.00 H new ATOM 560 N ALA A 38 -3.228 -0.832 -12.852 1.00 0.00 N ATOM 561 CA ALA A 38 -4.635 -0.466 -12.953 1.00 0.00 C ATOM 562 C ALA A 38 -5.179 -0.020 -11.600 1.00 0.00 C ATOM 563 O ALA A 38 -5.879 0.987 -11.503 1.00 0.00 O ATOM 564 CB ALA A 38 -5.449 -1.631 -13.496 1.00 0.00 C ATOM 0 H ALA A 38 -3.009 -1.767 -13.195 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.720 0.371 -13.646 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.498 -1.341 -13.565 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.081 -1.902 -14.486 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.352 -2.486 -12.827 1.00 0.00 H new ATOM 570 N GLN A 39 -4.847 -0.774 -10.557 1.00 0.00 N ATOM 571 CA GLN A 39 -5.291 -0.449 -9.207 1.00 0.00 C ATOM 572 C GLN A 39 -4.442 0.670 -8.614 1.00 0.00 C ATOM 573 O GLN A 39 -4.937 1.509 -7.863 1.00 0.00 O ATOM 574 CB GLN A 39 -5.223 -1.686 -8.310 1.00 0.00 C ATOM 575 CG GLN A 39 -6.145 -2.810 -8.752 1.00 0.00 C ATOM 576 CD GLN A 39 -6.049 -4.029 -7.855 1.00 0.00 C ATOM 577 OE1 GLN A 39 -6.906 -4.254 -7.001 1.00 0.00 O ATOM 578 NE2 GLN A 39 -5.002 -4.823 -8.046 1.00 0.00 N ATOM 0 H GLN A 39 -4.272 -1.614 -10.621 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.325 -0.109 -9.263 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.197 -2.055 -8.291 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.477 -1.399 -7.290 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.174 -2.449 -8.760 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.899 -3.096 -9.775 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.316 -4.598 -8.766 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.884 -5.658 -7.473 1.00 0.00 H new ATOM 587 N LEU A 40 -3.164 0.692 -8.977 1.00 0.00 N ATOM 588 CA LEU A 40 -2.251 1.715 -8.483 1.00 0.00 C ATOM 589 C LEU A 40 -2.603 3.081 -9.063 1.00 0.00 C ATOM 590 O LEU A 40 -2.261 4.115 -8.492 1.00 0.00 O ATOM 591 CB LEU A 40 -0.808 1.356 -8.843 1.00 0.00 C ATOM 592 CG LEU A 40 -0.236 0.147 -8.101 1.00 0.00 C ATOM 593 CD1 LEU A 40 1.057 -0.315 -8.756 1.00 0.00 C ATOM 594 CD2 LEU A 40 -0.005 0.480 -6.636 1.00 0.00 C ATOM 0 H LEU A 40 -2.738 0.015 -9.610 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.349 1.762 -7.398 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.754 1.164 -9.915 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.174 2.220 -8.642 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.960 -0.666 -8.156 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.451 -1.176 -8.216 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.861 -0.595 -9.791 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.787 0.494 -8.731 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.402 -0.392 -6.124 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.699 1.308 -6.558 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.951 0.763 -6.174 1.00 0.00 H new ATOM 606 N THR A 41 -3.298 3.079 -10.195 1.00 0.00 N ATOM 607 CA THR A 41 -3.700 4.318 -10.846 1.00 0.00 C ATOM 608 C THR A 41 -5.132 4.709 -10.475 1.00 0.00 C ATOM 609 O THR A 41 -5.580 5.811 -10.788 1.00 0.00 O ATOM 610 CB THR A 41 -3.568 4.174 -12.363 1.00 0.00 C ATOM 611 OG1 THR A 41 -4.529 3.261 -12.865 1.00 0.00 O ATOM 612 CG2 THR A 41 -2.201 3.690 -12.796 1.00 0.00 C ATOM 0 H THR A 41 -3.594 2.232 -10.680 1.00 0.00 H new ATOM 0 HA THR A 41 -3.039 5.112 -10.498 1.00 0.00 H new ATOM 0 HB THR A 41 -3.728 5.174 -12.767 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.811 2.656 -12.148 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.171 3.608 -13.883 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.442 4.399 -12.464 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.004 2.714 -12.353 1.00 0.00 H new ATOM 620 N ASP A 42 -5.843 3.810 -9.792 1.00 0.00 N ATOM 621 CA ASP A 42 -7.214 4.081 -9.374 1.00 0.00 C ATOM 622 C ASP A 42 -7.232 4.900 -8.088 1.00 0.00 C ATOM 623 O ASP A 42 -6.845 4.414 -7.027 1.00 0.00 O ATOM 624 CB ASP A 42 -7.972 2.770 -9.166 1.00 0.00 C ATOM 625 CG ASP A 42 -9.468 2.928 -9.357 1.00 0.00 C ATOM 626 OD1 ASP A 42 -9.903 3.114 -10.513 1.00 0.00 O ATOM 627 OD2 ASP A 42 -10.205 2.863 -8.351 1.00 0.00 O ATOM 0 H ASP A 42 -5.491 2.892 -9.519 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.704 4.655 -10.160 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -7.597 2.022 -9.865 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -7.775 2.395 -8.162 1.00 0.00 H new ATOM 632 N ALA A 43 -7.697 6.141 -8.189 1.00 0.00 N ATOM 633 CA ALA A 43 -7.744 7.043 -7.041 1.00 0.00 C ATOM 634 C ALA A 43 -8.313 6.353 -5.804 1.00 0.00 C ATOM 635 O ALA A 43 -7.939 6.675 -4.677 1.00 0.00 O ATOM 636 CB ALA A 43 -8.562 8.280 -7.379 1.00 0.00 C ATOM 0 H ALA A 43 -8.048 6.547 -9.056 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.721 7.341 -6.811 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.590 8.945 -6.516 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.106 8.799 -8.222 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -9.578 7.984 -7.642 1.00 0.00 H new ATOM 642 N GLU A 44 -9.218 5.404 -6.019 1.00 0.00 N ATOM 643 CA GLU A 44 -9.832 4.673 -4.917 1.00 0.00 C ATOM 644 C GLU A 44 -8.839 3.700 -4.288 1.00 0.00 C ATOM 645 O GLU A 44 -8.528 3.794 -3.100 1.00 0.00 O ATOM 646 CB GLU A 44 -11.068 3.915 -5.408 1.00 0.00 C ATOM 647 CG GLU A 44 -11.728 3.066 -4.334 1.00 0.00 C ATOM 648 CD GLU A 44 -13.111 2.591 -4.734 1.00 0.00 C ATOM 649 OE1 GLU A 44 -14.008 3.445 -4.897 1.00 0.00 O ATOM 650 OE2 GLU A 44 -13.297 1.365 -4.884 1.00 0.00 O ATOM 0 H GLU A 44 -9.542 5.124 -6.945 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.134 5.394 -4.158 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.795 4.631 -5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -10.783 3.274 -6.242 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.099 2.202 -4.121 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.799 3.643 -3.412 1.00 0.00 H new ATOM 657 N THR A 45 -8.340 2.770 -5.096 1.00 0.00 N ATOM 658 CA THR A 45 -7.383 1.776 -4.624 1.00 0.00 C ATOM 659 C THR A 45 -6.049 2.424 -4.267 1.00 0.00 C ATOM 660 O THR A 45 -5.361 1.983 -3.351 1.00 0.00 O ATOM 661 CB THR A 45 -7.170 0.700 -5.690 1.00 0.00 C ATOM 662 OG1 THR A 45 -8.276 0.646 -6.574 1.00 0.00 O ATOM 663 CG2 THR A 45 -6.970 -0.685 -5.116 1.00 0.00 C ATOM 0 H THR A 45 -8.583 2.684 -6.083 1.00 0.00 H new ATOM 0 HA THR A 45 -7.792 1.315 -3.725 1.00 0.00 H new ATOM 0 HB THR A 45 -6.259 0.990 -6.214 1.00 0.00 H new ATOM 0 HG1 THR A 45 -8.121 -0.047 -7.250 1.00 0.00 H new ATOM 0 HG21 THR A 45 -6.825 -1.398 -5.928 1.00 0.00 H new ATOM 0 HG22 THR A 45 -6.092 -0.688 -4.470 1.00 0.00 H new ATOM 0 HG23 THR A 45 -7.848 -0.969 -4.536 1.00 0.00 H new ATOM 671 N SER A 46 -5.682 3.473 -4.992 1.00 0.00 N ATOM 672 CA SER A 46 -4.431 4.167 -4.720 1.00 0.00 C ATOM 673 C SER A 46 -4.416 4.686 -3.288 1.00 0.00 C ATOM 674 O SER A 46 -3.393 4.628 -2.609 1.00 0.00 O ATOM 675 CB SER A 46 -4.233 5.329 -5.697 1.00 0.00 C ATOM 676 OG SER A 46 -2.887 5.406 -6.133 1.00 0.00 O ATOM 0 H SER A 46 -6.226 3.858 -5.764 1.00 0.00 H new ATOM 0 HA SER A 46 -3.613 3.459 -4.851 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.890 5.201 -6.557 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.517 6.265 -5.216 1.00 0.00 H new ATOM 0 HG SER A 46 -2.753 4.799 -6.891 1.00 0.00 H new ATOM 682 N LYS A 47 -5.565 5.185 -2.839 1.00 0.00 N ATOM 683 CA LYS A 47 -5.707 5.724 -1.489 1.00 0.00 C ATOM 684 C LYS A 47 -5.445 4.658 -0.429 1.00 0.00 C ATOM 685 O LYS A 47 -4.661 4.865 0.496 1.00 0.00 O ATOM 686 CB LYS A 47 -7.112 6.301 -1.302 1.00 0.00 C ATOM 687 CG LYS A 47 -7.371 6.838 0.095 1.00 0.00 C ATOM 688 CD LYS A 47 -7.075 8.324 0.175 1.00 0.00 C ATOM 689 CE LYS A 47 -7.730 8.963 1.390 1.00 0.00 C ATOM 690 NZ LYS A 47 -6.997 10.179 1.839 1.00 0.00 N ATOM 0 H LYS A 47 -6.418 5.227 -3.396 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.965 6.513 -1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.265 7.103 -2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -7.846 5.527 -1.526 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.410 6.656 0.371 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.752 6.302 0.814 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.997 8.479 0.219 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.431 8.815 -0.731 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.760 9.227 1.151 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.768 8.240 2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.474 10.585 2.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.021 9.923 2.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.983 10.879 1.070 1.00 0.00 H new ATOM 704 N LEU A 48 -6.146 3.539 -0.537 1.00 0.00 N ATOM 705 CA LEU A 48 -5.994 2.457 0.429 1.00 0.00 C ATOM 706 C LEU A 48 -4.603 1.829 0.347 1.00 0.00 C ATOM 707 O LEU A 48 -4.063 1.368 1.352 1.00 0.00 O ATOM 708 CB LEU A 48 -7.073 1.390 0.217 1.00 0.00 C ATOM 709 CG LEU A 48 -6.811 0.413 -0.930 1.00 0.00 C ATOM 710 CD1 LEU A 48 -5.874 -0.697 -0.484 1.00 0.00 C ATOM 711 CD2 LEU A 48 -8.119 -0.165 -1.445 1.00 0.00 C ATOM 0 H LEU A 48 -6.822 3.355 -1.278 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.113 2.883 1.425 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.183 0.820 1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -8.024 1.890 0.036 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.332 0.958 -1.743 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.700 -1.382 -1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.925 -0.266 -0.164 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.324 -1.241 0.347 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.914 -0.858 -2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -8.626 -0.694 -0.638 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.756 0.642 -1.806 1.00 0.00 H new ATOM 723 N ILE A 49 -4.028 1.806 -0.855 1.00 0.00 N ATOM 724 CA ILE A 49 -2.706 1.216 -1.052 1.00 0.00 C ATOM 725 C ILE A 49 -1.614 2.042 -0.368 1.00 0.00 C ATOM 726 O ILE A 49 -0.961 1.564 0.558 1.00 0.00 O ATOM 727 CB ILE A 49 -2.377 1.051 -2.554 1.00 0.00 C ATOM 728 CG1 ILE A 49 -3.348 0.058 -3.196 1.00 0.00 C ATOM 729 CG2 ILE A 49 -0.940 0.581 -2.757 1.00 0.00 C ATOM 730 CD1 ILE A 49 -3.501 0.239 -4.690 1.00 0.00 C ATOM 0 H ILE A 49 -4.453 2.186 -1.701 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.731 0.228 -0.592 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.485 2.024 -3.033 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.003 -0.956 -2.995 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.325 0.162 -2.724 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.739 0.474 -3.823 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.254 1.313 -2.330 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.798 -0.380 -2.263 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.204 -0.499 -5.076 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.876 1.241 -4.899 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -2.533 0.106 -5.174 1.00 0.00 H new ATOM 742 N TYR A 50 -1.407 3.276 -0.826 1.00 0.00 N ATOM 743 CA TYR A 50 -0.374 4.126 -0.239 1.00 0.00 C ATOM 744 C TYR A 50 -0.567 4.220 1.273 1.00 0.00 C ATOM 745 O TYR A 50 0.399 4.225 2.036 1.00 0.00 O ATOM 746 CB TYR A 50 -0.357 5.521 -0.897 1.00 0.00 C ATOM 747 CG TYR A 50 -1.232 6.564 -0.230 1.00 0.00 C ATOM 748 CD1 TYR A 50 -2.612 6.442 -0.233 1.00 0.00 C ATOM 749 CD2 TYR A 50 -0.673 7.671 0.395 1.00 0.00 C ATOM 750 CE1 TYR A 50 -3.414 7.391 0.371 1.00 0.00 C ATOM 751 CE2 TYR A 50 -1.467 8.625 1.002 1.00 0.00 C ATOM 752 CZ TYR A 50 -2.837 8.481 0.987 1.00 0.00 C ATOM 753 OH TYR A 50 -3.633 9.428 1.591 1.00 0.00 O ATOM 0 H TYR A 50 -1.932 3.704 -1.589 1.00 0.00 H new ATOM 0 HA TYR A 50 0.598 3.672 -0.430 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.670 5.886 -0.909 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.671 5.418 -1.936 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.069 5.591 -0.716 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.401 7.788 0.407 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.488 7.279 0.361 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.016 9.479 1.486 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.682 10.225 1.023 1.00 0.00 H new ATOM 763 N ASP A 51 -1.827 4.270 1.696 1.00 0.00 N ATOM 764 CA ASP A 51 -2.154 4.329 3.113 1.00 0.00 C ATOM 765 C ASP A 51 -1.517 3.160 3.855 1.00 0.00 C ATOM 766 O ASP A 51 -1.070 3.302 4.993 1.00 0.00 O ATOM 767 CB ASP A 51 -3.670 4.311 3.311 1.00 0.00 C ATOM 768 CG ASP A 51 -4.258 5.706 3.403 1.00 0.00 C ATOM 769 OD1 ASP A 51 -3.547 6.620 3.870 1.00 0.00 O ATOM 770 OD2 ASP A 51 -5.429 5.884 3.008 1.00 0.00 O ATOM 0 H ASP A 51 -2.637 4.271 1.076 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.758 5.260 3.519 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.136 3.777 2.482 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -3.908 3.759 4.220 1.00 0.00 H new ATOM 775 N PHE A 52 -1.472 2.004 3.198 1.00 0.00 N ATOM 776 CA PHE A 52 -0.866 0.816 3.787 1.00 0.00 C ATOM 777 C PHE A 52 0.624 1.044 4.006 1.00 0.00 C ATOM 778 O PHE A 52 1.190 0.615 5.010 1.00 0.00 O ATOM 779 CB PHE A 52 -1.093 -0.403 2.887 1.00 0.00 C ATOM 780 CG PHE A 52 -0.322 -1.623 3.309 1.00 0.00 C ATOM 781 CD1 PHE A 52 -0.827 -2.479 4.274 1.00 0.00 C ATOM 782 CD2 PHE A 52 0.904 -1.916 2.734 1.00 0.00 C ATOM 783 CE1 PHE A 52 -0.121 -3.602 4.661 1.00 0.00 C ATOM 784 CE2 PHE A 52 1.614 -3.038 3.116 1.00 0.00 C ATOM 785 CZ PHE A 52 1.101 -3.882 4.081 1.00 0.00 C ATOM 0 H PHE A 52 -1.847 1.866 2.260 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.337 0.624 4.751 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.156 -0.642 2.877 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.815 -0.145 1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.783 -2.266 4.729 1.00 0.00 H new ATOM 0 HD2 PHE A 52 1.309 -1.260 1.978 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.524 -4.260 5.416 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.569 -3.255 2.660 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.654 -4.759 4.382 1.00 0.00 H new ATOM 795 N ILE A 53 1.249 1.744 3.066 1.00 0.00 N ATOM 796 CA ILE A 53 2.664 2.066 3.174 1.00 0.00 C ATOM 797 C ILE A 53 2.927 2.858 4.449 1.00 0.00 C ATOM 798 O ILE A 53 4.002 2.770 5.041 1.00 0.00 O ATOM 799 CB ILE A 53 3.147 2.877 1.956 1.00 0.00 C ATOM 800 CG1 ILE A 53 2.906 2.085 0.669 1.00 0.00 C ATOM 801 CG2 ILE A 53 4.619 3.232 2.096 1.00 0.00 C ATOM 802 CD1 ILE A 53 3.417 2.779 -0.574 1.00 0.00 C ATOM 0 H ILE A 53 0.798 2.098 2.223 1.00 0.00 H new ATOM 0 HA ILE A 53 3.217 1.127 3.206 1.00 0.00 H new ATOM 0 HB ILE A 53 2.578 3.805 1.909 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.388 1.111 0.756 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.837 1.902 0.560 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.940 3.804 1.226 1.00 0.00 H new ATOM 0 HG22 ILE A 53 4.765 3.828 2.997 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.209 2.318 2.166 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.212 2.160 -1.447 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.916 3.741 -0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.492 2.938 -0.486 1.00 0.00 H new ATOM 814 N GLU A 54 1.918 3.608 4.882 1.00 0.00 N ATOM 815 CA GLU A 54 2.018 4.398 6.101 1.00 0.00 C ATOM 816 C GLU A 54 2.057 3.491 7.326 1.00 0.00 C ATOM 817 O GLU A 54 2.811 3.735 8.268 1.00 0.00 O ATOM 818 CB GLU A 54 0.836 5.364 6.203 1.00 0.00 C ATOM 819 CG GLU A 54 1.251 6.819 6.345 1.00 0.00 C ATOM 820 CD GLU A 54 1.844 7.383 5.069 1.00 0.00 C ATOM 821 OE1 GLU A 54 2.816 6.791 4.554 1.00 0.00 O ATOM 822 OE2 GLU A 54 1.338 8.417 4.586 1.00 0.00 O ATOM 0 H GLU A 54 1.020 3.684 4.404 1.00 0.00 H new ATOM 0 HA GLU A 54 2.944 4.972 6.064 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.213 5.257 5.315 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.222 5.085 7.059 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.384 7.414 6.632 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.980 6.908 7.150 1.00 0.00 H new ATOM 829 N ASP A 55 1.244 2.438 7.303 1.00 0.00 N ATOM 830 CA ASP A 55 1.200 1.486 8.407 1.00 0.00 C ATOM 831 C ASP A 55 2.522 0.729 8.512 1.00 0.00 C ATOM 832 O ASP A 55 2.901 0.265 9.588 1.00 0.00 O ATOM 833 CB ASP A 55 0.024 0.511 8.231 1.00 0.00 C ATOM 834 CG ASP A 55 0.300 -0.589 7.220 1.00 0.00 C ATOM 835 OD1 ASP A 55 1.263 -1.357 7.423 1.00 0.00 O ATOM 836 OD2 ASP A 55 -0.455 -0.688 6.231 1.00 0.00 O ATOM 0 H ASP A 55 0.609 2.224 6.534 1.00 0.00 H new ATOM 0 HA ASP A 55 1.048 2.037 9.335 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -0.211 0.059 9.194 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -0.858 1.070 7.918 1.00 0.00 H new ATOM 841 N GLN A 56 3.221 0.618 7.386 1.00 0.00 N ATOM 842 CA GLN A 56 4.508 -0.066 7.346 1.00 0.00 C ATOM 843 C GLN A 56 5.650 0.874 7.734 1.00 0.00 C ATOM 844 O GLN A 56 6.814 0.474 7.731 1.00 0.00 O ATOM 845 CB GLN A 56 4.758 -0.631 5.948 1.00 0.00 C ATOM 846 CG GLN A 56 3.869 -1.815 5.602 1.00 0.00 C ATOM 847 CD GLN A 56 3.992 -2.948 6.602 1.00 0.00 C ATOM 848 OE1 GLN A 56 5.093 -3.412 6.900 1.00 0.00 O ATOM 849 NE2 GLN A 56 2.859 -3.399 7.127 1.00 0.00 N ATOM 0 H GLN A 56 2.916 0.994 6.488 1.00 0.00 H new ATOM 0 HA GLN A 56 4.476 -0.881 8.069 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.600 0.158 5.213 1.00 0.00 H new ATOM 0 HB3 GLN A 56 5.802 -0.936 5.870 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.831 -1.485 5.558 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.129 -2.182 4.609 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.969 -2.985 6.851 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.879 -4.160 7.806 1.00 0.00 H new ATOM 858 N GLY A 57 5.319 2.122 8.067 1.00 0.00 N ATOM 859 CA GLY A 57 6.338 3.080 8.444 1.00 0.00 C ATOM 860 C GLY A 57 6.624 4.086 7.344 1.00 0.00 C ATOM 861 O GLY A 57 7.668 4.739 7.348 1.00 0.00 O ATOM 0 H GLY A 57 4.365 2.482 8.081 1.00 0.00 H new ATOM 0 HA2 GLY A 57 6.020 3.609 9.342 1.00 0.00 H new ATOM 0 HA3 GLY A 57 7.256 2.549 8.695 1.00 0.00 H new ATOM 865 N GLY A 58 5.695 4.213 6.402 1.00 0.00 N ATOM 866 CA GLY A 58 5.865 5.156 5.313 1.00 0.00 C ATOM 867 C GLY A 58 6.704 4.600 4.178 1.00 0.00 C ATOM 868 O GLY A 58 7.304 3.532 4.303 1.00 0.00 O ATOM 0 H GLY A 58 4.827 3.679 6.374 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.885 5.440 4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 58 6.334 6.063 5.694 1.00 0.00 H new ATOM 872 N LEU A 59 6.745 5.332 3.069 1.00 0.00 N ATOM 873 CA LEU A 59 7.515 4.922 1.900 1.00 0.00 C ATOM 874 C LEU A 59 8.933 4.512 2.292 1.00 0.00 C ATOM 875 O LEU A 59 9.476 3.540 1.766 1.00 0.00 O ATOM 876 CB LEU A 59 7.550 6.067 0.877 1.00 0.00 C ATOM 877 CG LEU A 59 8.658 5.985 -0.179 1.00 0.00 C ATOM 878 CD1 LEU A 59 8.550 4.692 -0.970 1.00 0.00 C ATOM 879 CD2 LEU A 59 8.596 7.187 -1.108 1.00 0.00 C ATOM 0 H LEU A 59 6.251 6.217 2.955 1.00 0.00 H new ATOM 0 HA LEU A 59 7.031 4.055 1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 59 6.588 6.101 0.365 1.00 0.00 H new ATOM 0 HB3 LEU A 59 7.657 7.008 1.417 1.00 0.00 H new ATOM 0 HG LEU A 59 9.621 5.993 0.332 1.00 0.00 H new ATOM 0 HD11 LEU A 59 9.345 4.653 -1.714 1.00 0.00 H new ATOM 0 HD12 LEU A 59 8.644 3.843 -0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.583 4.651 -1.470 1.00 0.00 H new ATOM 0 HD21 LEU A 59 9.389 7.113 -1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 59 7.629 7.209 -1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 59 8.725 8.101 -0.529 1.00 0.00 H new ATOM 891 N GLU A 60 9.528 5.260 3.214 1.00 0.00 N ATOM 892 CA GLU A 60 10.889 4.985 3.660 1.00 0.00 C ATOM 893 C GLU A 60 10.977 3.636 4.368 1.00 0.00 C ATOM 894 O GLU A 60 11.985 2.938 4.268 1.00 0.00 O ATOM 895 CB GLU A 60 11.371 6.093 4.598 1.00 0.00 C ATOM 896 CG GLU A 60 11.583 7.428 3.906 1.00 0.00 C ATOM 897 CD GLU A 60 12.926 7.518 3.210 1.00 0.00 C ATOM 898 OE1 GLU A 60 13.961 7.381 3.895 1.00 0.00 O ATOM 899 OE2 GLU A 60 12.944 7.728 1.978 1.00 0.00 O ATOM 0 H GLU A 60 9.090 6.062 3.667 1.00 0.00 H new ATOM 0 HA GLU A 60 11.529 4.952 2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 60 10.643 6.221 5.400 1.00 0.00 H new ATOM 0 HB3 GLU A 60 12.306 5.782 5.063 1.00 0.00 H new ATOM 0 HG2 GLU A 60 10.789 7.585 3.176 1.00 0.00 H new ATOM 0 HG3 GLU A 60 11.504 8.230 4.640 1.00 0.00 H new ATOM 906 N ALA A 61 9.922 3.283 5.095 1.00 0.00 N ATOM 907 CA ALA A 61 9.892 2.028 5.836 1.00 0.00 C ATOM 908 C ALA A 61 9.701 0.828 4.912 1.00 0.00 C ATOM 909 O ALA A 61 10.234 -0.251 5.170 1.00 0.00 O ATOM 910 CB ALA A 61 8.797 2.065 6.887 1.00 0.00 C ATOM 0 H ALA A 61 9.078 3.848 5.187 1.00 0.00 H new ATOM 0 HA ALA A 61 10.857 1.912 6.329 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.785 1.122 7.433 1.00 0.00 H new ATOM 0 HB2 ALA A 61 8.986 2.884 7.581 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.832 2.216 6.402 1.00 0.00 H new ATOM 916 N VAL A 62 8.936 1.015 3.841 1.00 0.00 N ATOM 917 CA VAL A 62 8.675 -0.070 2.901 1.00 0.00 C ATOM 918 C VAL A 62 9.957 -0.501 2.200 1.00 0.00 C ATOM 919 O VAL A 62 10.415 -1.631 2.367 1.00 0.00 O ATOM 920 CB VAL A 62 7.623 0.328 1.849 1.00 0.00 C ATOM 921 CG1 VAL A 62 7.300 -0.852 0.944 1.00 0.00 C ATOM 922 CG2 VAL A 62 6.367 0.846 2.533 1.00 0.00 C ATOM 0 H VAL A 62 8.489 1.900 3.603 1.00 0.00 H new ATOM 0 HA VAL A 62 8.283 -0.906 3.481 1.00 0.00 H new ATOM 0 HB VAL A 62 8.032 1.126 1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 62 6.555 -0.552 0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 62 8.206 -1.177 0.433 1.00 0.00 H new ATOM 0 HG13 VAL A 62 6.907 -1.673 1.543 1.00 0.00 H new ATOM 0 HG21 VAL A 62 5.631 1.124 1.779 1.00 0.00 H new ATOM 0 HG22 VAL A 62 5.954 0.067 3.174 1.00 0.00 H new ATOM 0 HG23 VAL A 62 6.615 1.719 3.137 1.00 0.00 H new ATOM 932 N ARG A 63 10.551 0.406 1.432 1.00 0.00 N ATOM 933 CA ARG A 63 11.806 0.109 0.752 1.00 0.00 C ATOM 934 C ARG A 63 12.833 -0.417 1.751 1.00 0.00 C ATOM 935 O ARG A 63 13.565 -1.365 1.469 1.00 0.00 O ATOM 936 CB ARG A 63 12.348 1.356 0.046 1.00 0.00 C ATOM 937 CG ARG A 63 12.090 2.651 0.801 1.00 0.00 C ATOM 938 CD ARG A 63 13.205 3.659 0.580 1.00 0.00 C ATOM 939 NE ARG A 63 13.633 3.706 -0.815 1.00 0.00 N ATOM 940 CZ ARG A 63 14.557 4.544 -1.274 1.00 0.00 C ATOM 941 NH1 ARG A 63 15.146 5.400 -0.450 1.00 0.00 N ATOM 942 NH2 ARG A 63 14.892 4.528 -2.556 1.00 0.00 N ATOM 0 H ARG A 63 10.188 1.345 1.266 1.00 0.00 H new ATOM 0 HA ARG A 63 11.617 -0.657 0.000 1.00 0.00 H new ATOM 0 HB2 ARG A 63 13.422 1.240 -0.102 1.00 0.00 H new ATOM 0 HB3 ARG A 63 11.896 1.427 -0.943 1.00 0.00 H new ATOM 0 HG2 ARG A 63 11.142 3.079 0.476 1.00 0.00 H new ATOM 0 HG3 ARG A 63 11.996 2.439 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 63 12.866 4.648 0.888 1.00 0.00 H new ATOM 0 HD3 ARG A 63 14.056 3.403 1.211 1.00 0.00 H new ATOM 0 HE ARG A 63 13.199 3.060 -1.474 1.00 0.00 H new ATOM 0 HH11 ARG A 63 14.890 5.416 0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 63 15.855 6.043 -0.803 1.00 0.00 H new ATOM 0 HH21 ARG A 63 14.440 3.872 -3.193 1.00 0.00 H new ATOM 0 HH22 ARG A 63 15.601 5.172 -2.906 1.00 0.00 H new ATOM 956 N GLN A 64 12.871 0.209 2.924 1.00 0.00 N ATOM 957 CA GLN A 64 13.787 -0.191 3.985 1.00 0.00 C ATOM 958 C GLN A 64 13.491 -1.607 4.469 1.00 0.00 C ATOM 959 O GLN A 64 14.383 -2.453 4.524 1.00 0.00 O ATOM 960 CB GLN A 64 13.690 0.785 5.158 1.00 0.00 C ATOM 961 CG GLN A 64 14.562 2.019 4.997 1.00 0.00 C ATOM 962 CD GLN A 64 14.594 2.874 6.249 1.00 0.00 C ATOM 963 OE1 GLN A 64 15.237 2.523 7.238 1.00 0.00 O ATOM 964 NE2 GLN A 64 13.895 4.002 6.212 1.00 0.00 N ATOM 0 H GLN A 64 12.273 1.000 3.163 1.00 0.00 H new ATOM 0 HA GLN A 64 14.798 -0.173 3.578 1.00 0.00 H new ATOM 0 HB2 GLN A 64 12.652 1.097 5.275 1.00 0.00 H new ATOM 0 HB3 GLN A 64 13.973 0.268 6.075 1.00 0.00 H new ATOM 0 HG2 GLN A 64 15.577 1.712 4.744 1.00 0.00 H new ATOM 0 HG3 GLN A 64 14.192 2.615 4.163 1.00 0.00 H new ATOM 0 HE21 GLN A 64 13.377 4.253 5.370 1.00 0.00 H new ATOM 0 HE22 GLN A 64 13.876 4.617 7.025 1.00 0.00 H new ATOM 973 N GLU A 65 12.236 -1.852 4.840 1.00 0.00 N ATOM 974 CA GLU A 65 11.833 -3.160 5.345 1.00 0.00 C ATOM 975 C GLU A 65 11.861 -4.206 4.236 1.00 0.00 C ATOM 976 O GLU A 65 12.040 -5.396 4.496 1.00 0.00 O ATOM 977 CB GLU A 65 10.436 -3.086 5.969 1.00 0.00 C ATOM 978 CG GLU A 65 9.311 -2.996 4.951 1.00 0.00 C ATOM 979 CD GLU A 65 7.962 -2.736 5.592 1.00 0.00 C ATOM 980 OE1 GLU A 65 7.859 -1.787 6.398 1.00 0.00 O ATOM 981 OE2 GLU A 65 7.008 -3.483 5.289 1.00 0.00 O ATOM 0 H GLU A 65 11.484 -1.164 4.800 1.00 0.00 H new ATOM 0 HA GLU A 65 12.546 -3.459 6.114 1.00 0.00 H new ATOM 0 HB2 GLU A 65 10.280 -3.967 6.592 1.00 0.00 H new ATOM 0 HB3 GLU A 65 10.388 -2.218 6.627 1.00 0.00 H new ATOM 0 HG2 GLU A 65 9.531 -2.198 4.241 1.00 0.00 H new ATOM 0 HG3 GLU A 65 9.266 -3.925 4.382 1.00 0.00 H new ATOM 988 N MET A 66 11.686 -3.756 2.999 1.00 0.00 N ATOM 989 CA MET A 66 11.716 -4.655 1.853 1.00 0.00 C ATOM 990 C MET A 66 13.118 -5.217 1.661 1.00 0.00 C ATOM 991 O MET A 66 13.294 -6.332 1.169 1.00 0.00 O ATOM 992 CB MET A 66 11.272 -3.920 0.587 1.00 0.00 C ATOM 993 CG MET A 66 9.796 -4.096 0.267 1.00 0.00 C ATOM 994 SD MET A 66 9.389 -5.780 -0.232 1.00 0.00 S ATOM 995 CE MET A 66 8.307 -5.468 -1.625 1.00 0.00 C ATOM 0 H MET A 66 11.522 -2.777 2.765 1.00 0.00 H new ATOM 0 HA MET A 66 11.027 -5.478 2.042 1.00 0.00 H new ATOM 0 HB2 MET A 66 11.487 -2.857 0.700 1.00 0.00 H new ATOM 0 HB3 MET A 66 11.863 -4.277 -0.256 1.00 0.00 H new ATOM 0 HG2 MET A 66 9.204 -3.827 1.142 1.00 0.00 H new ATOM 0 HG3 MET A 66 9.517 -3.407 -0.530 1.00 0.00 H new ATOM 0 HE1 MET A 66 7.440 -6.126 -1.567 1.00 0.00 H new ATOM 0 HE2 MET A 66 7.976 -4.430 -1.603 1.00 0.00 H new ATOM 0 HE3 MET A 66 8.845 -5.658 -2.554 1.00 0.00 H new ATOM 1200 N VAL A 82 3.828 -7.957 1.783 1.00 0.00 N ATOM 1201 CA VAL A 82 3.005 -8.448 0.685 1.00 0.00 C ATOM 1202 C VAL A 82 1.798 -9.217 1.204 1.00 0.00 C ATOM 1203 O VAL A 82 0.729 -9.200 0.593 1.00 0.00 O ATOM 1204 CB VAL A 82 3.807 -9.352 -0.265 1.00 0.00 C ATOM 1205 CG1 VAL A 82 3.073 -9.520 -1.584 1.00 0.00 C ATOM 1206 CG2 VAL A 82 5.202 -8.786 -0.485 1.00 0.00 C ATOM 0 HA VAL A 82 2.665 -7.572 0.133 1.00 0.00 H new ATOM 0 HB VAL A 82 3.909 -10.336 0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.655 -10.163 -2.245 1.00 0.00 H new ATOM 0 HG12 VAL A 82 2.098 -9.973 -1.403 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.939 -8.545 -2.052 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.757 -9.438 -1.160 1.00 0.00 H new ATOM 0 HG22 VAL A 82 5.126 -7.791 -0.923 1.00 0.00 H new ATOM 0 HG23 VAL A 82 5.724 -8.724 0.470 1.00 0.00 H new ATOM 1216 N GLY A 83 1.971 -9.885 2.337 1.00 0.00 N ATOM 1217 CA GLY A 83 0.883 -10.647 2.913 1.00 0.00 C ATOM 1218 C GLY A 83 -0.222 -9.758 3.445 1.00 0.00 C ATOM 1219 O GLY A 83 -1.398 -9.974 3.149 1.00 0.00 O ATOM 0 H GLY A 83 2.843 -9.912 2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 83 0.474 -11.320 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 83 1.266 -11.270 3.721 1.00 0.00 H new ATOM 1223 N ALA A 84 0.154 -8.752 4.229 1.00 0.00 N ATOM 1224 CA ALA A 84 -0.817 -7.819 4.790 1.00 0.00 C ATOM 1225 C ALA A 84 -1.490 -7.010 3.687 1.00 0.00 C ATOM 1226 O ALA A 84 -2.710 -6.845 3.680 1.00 0.00 O ATOM 1227 CB ALA A 84 -0.146 -6.895 5.794 1.00 0.00 C ATOM 0 H ALA A 84 1.122 -8.562 4.490 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.585 -8.395 5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.884 -6.205 6.203 1.00 0.00 H new ATOM 0 HB2 ALA A 84 0.285 -7.487 6.602 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.643 -6.330 5.298 1.00 0.00 H new ATOM 1233 N LEU A 85 -0.686 -6.512 2.753 1.00 0.00 N ATOM 1234 CA LEU A 85 -1.203 -5.730 1.637 1.00 0.00 C ATOM 1235 C LEU A 85 -2.245 -6.526 0.861 1.00 0.00 C ATOM 1236 O LEU A 85 -3.277 -5.990 0.458 1.00 0.00 O ATOM 1237 CB LEU A 85 -0.064 -5.313 0.705 1.00 0.00 C ATOM 1238 CG LEU A 85 -0.503 -4.597 -0.575 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -1.548 -3.536 -0.262 1.00 0.00 C ATOM 1240 CD2 LEU A 85 0.696 -3.976 -1.276 1.00 0.00 C ATOM 0 H LEU A 85 0.326 -6.636 2.747 1.00 0.00 H new ATOM 0 HA LEU A 85 -1.676 -4.834 2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.614 -4.660 1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 85 0.504 -6.202 0.430 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.950 -5.332 -1.244 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.848 -3.038 -1.184 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -2.418 -4.006 0.196 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -1.127 -2.803 0.426 1.00 0.00 H new ATOM 0 HD21 LEU A 85 0.366 -3.471 -2.184 1.00 0.00 H new ATOM 0 HD22 LEU A 85 1.172 -3.254 -0.612 1.00 0.00 H new ATOM 0 HD23 LEU A 85 1.411 -4.757 -1.535 1.00 0.00 H new ATOM 1252 N MET A 86 -1.973 -7.813 0.665 1.00 0.00 N ATOM 1253 CA MET A 86 -2.899 -8.686 -0.043 1.00 0.00 C ATOM 1254 C MET A 86 -4.286 -8.600 0.581 1.00 0.00 C ATOM 1255 O MET A 86 -5.293 -8.550 -0.124 1.00 0.00 O ATOM 1256 CB MET A 86 -2.400 -10.133 -0.009 1.00 0.00 C ATOM 1257 CG MET A 86 -1.648 -10.550 -1.263 1.00 0.00 C ATOM 1258 SD MET A 86 -1.577 -12.341 -1.466 1.00 0.00 S ATOM 1259 CE MET A 86 -0.051 -12.521 -2.384 1.00 0.00 C ATOM 0 H MET A 86 -1.121 -8.272 0.986 1.00 0.00 H new ATOM 0 HA MET A 86 -2.957 -8.359 -1.081 1.00 0.00 H new ATOM 0 HB2 MET A 86 -1.748 -10.263 0.855 1.00 0.00 H new ATOM 0 HB3 MET A 86 -3.252 -10.799 0.131 1.00 0.00 H new ATOM 0 HG2 MET A 86 -2.130 -10.108 -2.135 1.00 0.00 H new ATOM 0 HG3 MET A 86 -0.634 -10.152 -1.223 1.00 0.00 H new ATOM 0 HE1 MET A 86 0.148 -13.579 -2.555 1.00 0.00 H new ATOM 0 HE2 MET A 86 -0.140 -12.009 -3.342 1.00 0.00 H new ATOM 0 HE3 MET A 86 0.770 -12.085 -1.815 1.00 0.00 H new ATOM 1269 N HIS A 87 -4.324 -8.563 1.910 1.00 0.00 N ATOM 1270 CA HIS A 87 -5.580 -8.460 2.643 1.00 0.00 C ATOM 1271 C HIS A 87 -6.226 -7.098 2.415 1.00 0.00 C ATOM 1272 O HIS A 87 -7.427 -7.005 2.160 1.00 0.00 O ATOM 1273 CB HIS A 87 -5.337 -8.676 4.138 1.00 0.00 C ATOM 1274 CG HIS A 87 -6.265 -9.674 4.758 1.00 0.00 C ATOM 1275 ND1 HIS A 87 -5.879 -10.956 5.092 1.00 0.00 N ATOM 1276 CD2 HIS A 87 -7.570 -9.573 5.107 1.00 0.00 C ATOM 1277 CE1 HIS A 87 -6.906 -11.599 5.619 1.00 0.00 C ATOM 1278 NE2 HIS A 87 -7.942 -10.782 5.639 1.00 0.00 N ATOM 0 H HIS A 87 -3.495 -8.603 2.503 1.00 0.00 H new ATOM 0 HA HIS A 87 -6.256 -9.232 2.275 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -4.309 -9.007 4.286 1.00 0.00 H new ATOM 0 HB3 HIS A 87 -5.443 -7.723 4.656 1.00 0.00 H new ATOM 0 HD2 HIS A 87 -8.200 -8.704 4.989 1.00 0.00 H new ATOM 0 HE1 HIS A 87 -6.899 -12.619 5.973 1.00 0.00 H new ATOM 0 HE2 HIS A 87 -8.870 -11.012 5.993 1.00 0.00 H new ATOM 1287 N VAL A 88 -5.421 -6.043 2.503 1.00 0.00 N ATOM 1288 CA VAL A 88 -5.917 -4.687 2.294 1.00 0.00 C ATOM 1289 C VAL A 88 -6.691 -4.592 0.984 1.00 0.00 C ATOM 1290 O VAL A 88 -7.730 -3.936 0.912 1.00 0.00 O ATOM 1291 CB VAL A 88 -4.769 -3.660 2.282 1.00 0.00 C ATOM 1292 CG1 VAL A 88 -5.322 -2.244 2.246 1.00 0.00 C ATOM 1293 CG2 VAL A 88 -3.864 -3.857 3.488 1.00 0.00 C ATOM 0 H VAL A 88 -4.425 -6.101 2.717 1.00 0.00 H new ATOM 0 HA VAL A 88 -6.581 -4.456 3.127 1.00 0.00 H new ATOM 0 HB VAL A 88 -4.174 -3.816 1.382 1.00 0.00 H new ATOM 0 HG11 VAL A 88 -4.497 -1.531 2.238 1.00 0.00 H new ATOM 0 HG12 VAL A 88 -5.925 -2.112 1.348 1.00 0.00 H new ATOM 0 HG13 VAL A 88 -5.941 -2.073 3.127 1.00 0.00 H new ATOM 0 HG21 VAL A 88 -3.059 -3.123 3.463 1.00 0.00 H new ATOM 0 HG22 VAL A 88 -4.443 -3.729 4.402 1.00 0.00 H new ATOM 0 HG23 VAL A 88 -3.440 -4.861 3.465 1.00 0.00 H new ATOM 1303 N MET A 89 -6.184 -5.262 -0.046 1.00 0.00 N ATOM 1304 CA MET A 89 -6.844 -5.275 -1.346 1.00 0.00 C ATOM 1305 C MET A 89 -8.216 -5.932 -1.237 1.00 0.00 C ATOM 1306 O MET A 89 -9.134 -5.614 -1.992 1.00 0.00 O ATOM 1307 CB MET A 89 -5.985 -6.017 -2.372 1.00 0.00 C ATOM 1308 CG MET A 89 -4.600 -5.418 -2.552 1.00 0.00 C ATOM 1309 SD MET A 89 -4.650 -3.682 -3.037 1.00 0.00 S ATOM 1310 CE MET A 89 -5.479 -3.795 -4.620 1.00 0.00 C ATOM 0 H MET A 89 -5.320 -5.802 -0.006 1.00 0.00 H new ATOM 0 HA MET A 89 -6.974 -4.245 -1.678 1.00 0.00 H new ATOM 0 HB2 MET A 89 -5.885 -7.058 -2.065 1.00 0.00 H new ATOM 0 HB3 MET A 89 -6.500 -6.017 -3.333 1.00 0.00 H new ATOM 0 HG2 MET A 89 -4.043 -5.515 -1.620 1.00 0.00 H new ATOM 0 HG3 MET A 89 -4.058 -5.987 -3.308 1.00 0.00 H new ATOM 0 HE1 MET A 89 -5.038 -3.079 -5.313 1.00 0.00 H new ATOM 0 HE2 MET A 89 -5.366 -4.803 -5.019 1.00 0.00 H new ATOM 0 HE3 MET A 89 -6.538 -3.572 -4.493 1.00 0.00 H new