USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 366 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 GLN : amide:sc= -0.0327 X(o=-0.61,f=-0.73) USER MOD Set 1.2: A 40 THR OG1 : rot -170:sc= -0.593 USER MOD Set 1.3: A 46 GLN : amide:sc= 0.0139 X(o=-0.61,f=-0.65) USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 60 MET CE :methyl -111:sc= -0.88 (180deg=-4.8!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -0.146 (180deg=-0.293) USER MOD Single : A 19 ASN : amide:sc= -0.0162 X(o=-0.016,f=-0.49) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -160:sc= -1.22 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc=-0.00325 USER MOD Single : A 48 CYS SG : rot -20:sc= -0.523 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc=-0.00189 K(o=-0.0019,f=-2.3!) USER MOD Single : A 57 GLN : amide:sc= -0.415 X(o=-0.42,f=-0.024) USER MOD Single : A 59 TYR OH : rot 119:sc= 0.452 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.38 K(o=-0.38,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.921 -4.006 -1.863 1.00 0.00 N ATOM 151 CA PHE A 11 10.575 -4.038 -2.503 1.00 0.00 C ATOM 152 C PHE A 11 9.929 -5.409 -2.304 1.00 0.00 C ATOM 153 O PHE A 11 10.597 -6.422 -2.256 1.00 0.00 O ATOM 154 CB PHE A 11 10.824 -3.771 -3.987 1.00 0.00 C ATOM 155 CG PHE A 11 10.207 -2.449 -4.366 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.870 -2.188 -4.051 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.970 -1.485 -5.034 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.294 -0.962 -4.400 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.395 -0.258 -5.384 1.00 0.00 C ATOM 160 CZ PHE A 11 9.056 0.004 -5.068 1.00 0.00 C ATOM 0 HA PHE A 11 9.899 -3.301 -2.070 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.895 -3.757 -4.191 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.395 -4.572 -4.589 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.281 -2.934 -3.538 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.002 -1.688 -5.279 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.262 -0.761 -4.154 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.984 0.487 -5.898 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.612 0.950 -5.339 1.00 0.00 H new ATOM 170 N VAL A 12 8.631 -5.449 -2.190 1.00 0.00 N ATOM 171 CA VAL A 12 7.936 -6.752 -1.992 1.00 0.00 C ATOM 172 C VAL A 12 8.362 -7.756 -3.063 1.00 0.00 C ATOM 173 O VAL A 12 8.342 -7.466 -4.244 1.00 0.00 O ATOM 174 CB VAL A 12 6.441 -6.436 -2.125 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.987 -5.608 -0.924 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.183 -5.644 -3.414 1.00 0.00 C ATOM 0 H VAL A 12 8.020 -4.633 -2.225 1.00 0.00 H new ATOM 0 HA VAL A 12 8.177 -7.197 -1.026 1.00 0.00 H new ATOM 0 HB VAL A 12 5.882 -7.371 -2.161 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.925 -5.383 -1.018 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.159 -6.172 -0.007 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.553 -4.677 -0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.119 -5.425 -3.499 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.745 -4.710 -3.386 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.502 -6.234 -4.273 1.00 0.00 H new ATOM 186 N SER A 13 8.733 -8.941 -2.666 1.00 0.00 N ATOM 187 CA SER A 13 9.140 -9.961 -3.669 1.00 0.00 C ATOM 188 C SER A 13 7.970 -10.217 -4.623 1.00 0.00 C ATOM 189 O SER A 13 8.147 -10.682 -5.732 1.00 0.00 O ATOM 190 CB SER A 13 9.464 -11.215 -2.859 1.00 0.00 C ATOM 191 OG SER A 13 9.237 -12.367 -3.660 1.00 0.00 O ATOM 0 H SER A 13 8.772 -9.246 -1.693 1.00 0.00 H new ATOM 0 HA SER A 13 9.994 -9.648 -4.270 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.502 -11.188 -2.527 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.844 -11.253 -1.964 1.00 0.00 H new ATOM 0 HG SER A 13 9.446 -13.172 -3.142 1.00 0.00 H new ATOM 197 N LYS A 14 6.775 -9.902 -4.197 1.00 0.00 N ATOM 198 CA LYS A 14 5.590 -10.110 -5.073 1.00 0.00 C ATOM 199 C LYS A 14 4.403 -9.291 -4.557 1.00 0.00 C ATOM 200 O LYS A 14 4.518 -8.541 -3.609 1.00 0.00 O ATOM 201 CB LYS A 14 5.289 -11.607 -5.000 1.00 0.00 C ATOM 202 CG LYS A 14 5.119 -12.028 -3.537 1.00 0.00 C ATOM 203 CD LYS A 14 3.685 -12.506 -3.304 1.00 0.00 C ATOM 204 CE LYS A 14 3.679 -14.024 -3.110 1.00 0.00 C ATOM 205 NZ LYS A 14 3.061 -14.568 -4.352 1.00 0.00 N ATOM 0 H LYS A 14 6.571 -9.509 -3.278 1.00 0.00 H new ATOM 0 HA LYS A 14 5.775 -9.789 -6.098 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.383 -11.833 -5.561 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.099 -12.174 -5.460 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.823 -12.824 -3.293 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.345 -11.190 -2.878 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.265 -12.015 -2.427 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.057 -12.235 -4.153 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.689 -14.408 -2.971 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.106 -14.307 -2.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.233 -15.592 -4.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.037 -14.389 -4.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.482 -14.103 -5.182 1.00 0.00 H new ATOM 219 N ARG A 15 3.268 -9.427 -5.183 1.00 0.00 N ATOM 220 CA ARG A 15 2.072 -8.653 -4.742 1.00 0.00 C ATOM 221 C ARG A 15 1.560 -9.169 -3.391 1.00 0.00 C ATOM 222 O ARG A 15 2.266 -9.828 -2.657 1.00 0.00 O ATOM 223 CB ARG A 15 1.034 -8.888 -5.839 1.00 0.00 C ATOM 224 CG ARG A 15 0.791 -10.387 -5.996 1.00 0.00 C ATOM 225 CD ARG A 15 1.262 -10.839 -7.379 1.00 0.00 C ATOM 226 NE ARG A 15 0.352 -11.957 -7.749 1.00 0.00 N ATOM 227 CZ ARG A 15 0.781 -13.188 -7.717 1.00 0.00 C ATOM 228 NH1 ARG A 15 1.489 -13.605 -6.702 1.00 0.00 N ATOM 229 NH2 ARG A 15 0.502 -14.002 -8.698 1.00 0.00 N ATOM 0 H ARG A 15 3.115 -10.042 -5.983 1.00 0.00 H new ATOM 0 HA ARG A 15 2.293 -7.595 -4.603 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.102 -8.382 -5.587 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.382 -8.464 -6.781 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.326 -10.936 -5.221 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.269 -10.609 -5.871 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.202 -10.025 -8.102 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.301 -11.167 -7.354 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.609 -11.760 -8.028 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.706 -12.968 -5.935 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.825 -14.568 -6.676 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.052 -13.675 -9.490 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.838 -14.965 -8.673 1.00 0.00 H new ATOM 243 N ILE A 16 0.333 -8.863 -3.062 1.00 0.00 N ATOM 244 CA ILE A 16 -0.238 -9.321 -1.755 1.00 0.00 C ATOM 245 C ILE A 16 -1.683 -9.789 -1.980 1.00 0.00 C ATOM 246 O ILE A 16 -2.266 -9.495 -3.002 1.00 0.00 O ATOM 247 CB ILE A 16 -0.214 -8.098 -0.803 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.838 -7.061 -1.249 1.00 0.00 C ATOM 249 CG2 ILE A 16 0.117 -8.575 0.613 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.951 -5.933 -0.218 1.00 0.00 C ATOM 0 H ILE A 16 -0.302 -8.314 -3.642 1.00 0.00 H new ATOM 0 HA ILE A 16 0.332 -10.148 -1.331 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.194 -7.622 -0.827 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.806 -7.547 -1.373 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.562 -6.648 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.136 -7.721 1.290 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.642 -9.284 0.945 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.093 -9.061 0.615 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.697 -5.211 -0.549 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.014 -5.436 -0.115 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.250 -6.348 0.744 1.00 0.00 H new ATOM 262 N PRO A 17 -2.222 -10.502 -1.022 1.00 0.00 N ATOM 263 CA PRO A 17 -3.606 -10.991 -1.132 1.00 0.00 C ATOM 264 C PRO A 17 -4.581 -9.959 -0.558 1.00 0.00 C ATOM 265 O PRO A 17 -4.523 -9.613 0.604 1.00 0.00 O ATOM 266 CB PRO A 17 -3.594 -12.262 -0.299 1.00 0.00 C ATOM 267 CG PRO A 17 -2.468 -12.096 0.679 1.00 0.00 C ATOM 268 CD PRO A 17 -1.616 -10.927 0.237 1.00 0.00 C ATOM 0 HA PRO A 17 -3.927 -11.166 -2.159 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.544 -12.401 0.217 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.441 -13.140 -0.927 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.860 -11.922 1.681 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.869 -13.005 0.725 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.626 -10.125 0.975 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.576 -11.221 0.100 1.00 0.00 H new ATOM 276 N GLU A 18 -5.470 -9.458 -1.370 1.00 0.00 N ATOM 277 CA GLU A 18 -6.449 -8.438 -0.886 1.00 0.00 C ATOM 278 C GLU A 18 -7.098 -8.875 0.434 1.00 0.00 C ATOM 279 O GLU A 18 -7.558 -8.057 1.206 1.00 0.00 O ATOM 280 CB GLU A 18 -7.498 -8.350 -1.994 1.00 0.00 C ATOM 281 CG GLU A 18 -7.987 -6.907 -2.116 1.00 0.00 C ATOM 282 CD GLU A 18 -9.124 -6.670 -1.121 1.00 0.00 C ATOM 283 OE1 GLU A 18 -9.850 -7.611 -0.846 1.00 0.00 O ATOM 284 OE2 GLU A 18 -9.247 -5.552 -0.647 1.00 0.00 O ATOM 0 H GLU A 18 -5.563 -9.711 -2.354 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.970 -7.479 -0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.072 -8.683 -2.941 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.335 -9.012 -1.771 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.167 -6.216 -1.920 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.331 -6.713 -3.132 1.00 0.00 H new ATOM 291 N ASN A 19 -7.146 -10.152 0.699 1.00 0.00 N ATOM 292 CA ASN A 19 -7.774 -10.622 1.971 1.00 0.00 C ATOM 293 C ASN A 19 -6.864 -10.333 3.170 1.00 0.00 C ATOM 294 O ASN A 19 -7.272 -10.446 4.308 1.00 0.00 O ATOM 295 CB ASN A 19 -7.950 -12.131 1.788 1.00 0.00 C ATOM 296 CG ASN A 19 -8.808 -12.687 2.927 1.00 0.00 C ATOM 297 OD1 ASN A 19 -9.821 -12.112 3.275 1.00 0.00 O ATOM 298 ND2 ASN A 19 -8.444 -13.787 3.527 1.00 0.00 N ATOM 0 H ASN A 19 -6.780 -10.888 0.095 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.718 -10.115 2.169 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.422 -12.339 0.828 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.977 -12.623 1.778 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.009 -14.164 4.288 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.594 -14.270 3.235 1.00 0.00 H new ATOM 305 N ARG A 20 -5.632 -9.969 2.931 1.00 0.00 N ATOM 306 CA ARG A 20 -4.706 -9.690 4.061 1.00 0.00 C ATOM 307 C ARG A 20 -4.342 -8.204 4.110 1.00 0.00 C ATOM 308 O ARG A 20 -4.083 -7.652 5.161 1.00 0.00 O ATOM 309 CB ARG A 20 -3.471 -10.527 3.751 1.00 0.00 C ATOM 310 CG ARG A 20 -3.824 -12.009 3.876 1.00 0.00 C ATOM 311 CD ARG A 20 -2.539 -12.828 4.023 1.00 0.00 C ATOM 312 NE ARG A 20 -2.913 -13.973 4.899 1.00 0.00 N ATOM 313 CZ ARG A 20 -2.291 -14.160 6.031 1.00 0.00 C ATOM 314 NH1 ARG A 20 -2.117 -13.160 6.852 1.00 0.00 N ATOM 315 NH2 ARG A 20 -1.841 -15.345 6.341 1.00 0.00 N ATOM 0 H ARG A 20 -5.229 -9.854 2.001 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.148 -9.933 5.027 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.113 -10.310 2.745 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.664 -10.274 4.438 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.470 -12.168 4.739 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.379 -12.337 2.997 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.177 -13.173 3.054 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.741 -12.234 4.468 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.656 -14.611 4.614 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.467 -12.233 6.609 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.631 -13.305 7.737 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.975 -16.126 5.698 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.355 -15.491 7.226 1.00 0.00 H new ATOM 329 N VAL A 21 -4.316 -7.554 2.982 1.00 0.00 N ATOM 330 CA VAL A 21 -3.963 -6.104 2.965 1.00 0.00 C ATOM 331 C VAL A 21 -5.080 -5.281 3.604 1.00 0.00 C ATOM 332 O VAL A 21 -6.232 -5.667 3.592 1.00 0.00 O ATOM 333 CB VAL A 21 -3.819 -5.740 1.490 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.323 -4.298 1.376 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.814 -6.683 0.824 1.00 0.00 C ATOM 0 H VAL A 21 -4.523 -7.961 2.070 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.051 -5.901 3.526 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.784 -5.836 0.993 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.218 -4.031 0.324 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.040 -3.628 1.850 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.357 -4.205 1.872 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.713 -6.422 -0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.846 -6.589 1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.167 -7.711 0.910 1.00 0.00 H new ATOM 345 N VAL A 22 -4.755 -4.148 4.167 1.00 0.00 N ATOM 346 CA VAL A 22 -5.806 -3.312 4.806 1.00 0.00 C ATOM 347 C VAL A 22 -5.777 -1.883 4.262 1.00 0.00 C ATOM 348 O VAL A 22 -6.806 -1.261 4.086 1.00 0.00 O ATOM 349 CB VAL A 22 -5.500 -3.305 6.312 1.00 0.00 C ATOM 350 CG1 VAL A 22 -6.105 -4.545 6.955 1.00 0.00 C ATOM 351 CG2 VAL A 22 -3.985 -3.291 6.579 1.00 0.00 C ATOM 0 H VAL A 22 -3.809 -3.768 4.211 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.797 -3.716 4.598 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.933 -2.401 6.740 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.889 -4.543 8.023 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.184 -4.544 6.803 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.675 -5.437 6.500 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.805 -3.286 7.654 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.530 -4.178 6.139 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.545 -2.399 6.134 1.00 0.00 H new ATOM 361 N SER A 23 -4.615 -1.350 4.012 1.00 0.00 N ATOM 362 CA SER A 23 -4.535 0.049 3.499 1.00 0.00 C ATOM 363 C SER A 23 -3.078 0.427 3.238 1.00 0.00 C ATOM 364 O SER A 23 -2.181 0.013 3.946 1.00 0.00 O ATOM 365 CB SER A 23 -5.115 0.905 4.618 1.00 0.00 C ATOM 366 OG SER A 23 -4.731 2.259 4.429 1.00 0.00 O ATOM 0 H SER A 23 -3.718 -1.819 4.140 1.00 0.00 H new ATOM 0 HA SER A 23 -5.072 0.182 2.560 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.202 0.822 4.627 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.760 0.547 5.585 1.00 0.00 H new ATOM 0 HG SER A 23 -5.106 2.809 5.148 1.00 0.00 H new ATOM 372 N TYR A 24 -2.831 1.187 2.211 1.00 0.00 N ATOM 373 CA TYR A 24 -1.428 1.559 1.888 1.00 0.00 C ATOM 374 C TYR A 24 -1.015 2.919 2.470 1.00 0.00 C ATOM 375 O TYR A 24 -1.802 3.643 3.049 1.00 0.00 O ATOM 376 CB TYR A 24 -1.377 1.568 0.354 1.00 0.00 C ATOM 377 CG TYR A 24 -1.978 2.840 -0.242 1.00 0.00 C ATOM 378 CD1 TYR A 24 -2.929 3.603 0.462 1.00 0.00 C ATOM 379 CD2 TYR A 24 -1.571 3.253 -1.517 1.00 0.00 C ATOM 380 CE1 TYR A 24 -3.460 4.765 -0.110 1.00 0.00 C ATOM 381 CE2 TYR A 24 -2.104 4.416 -2.085 1.00 0.00 C ATOM 382 CZ TYR A 24 -3.048 5.172 -1.382 1.00 0.00 C ATOM 383 OH TYR A 24 -3.570 6.318 -1.943 1.00 0.00 O ATOM 0 H TYR A 24 -3.539 1.566 1.582 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.724 0.855 2.331 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.342 1.471 0.027 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.915 0.701 -0.030 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.249 3.291 1.445 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.843 2.672 -2.064 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.189 5.348 0.433 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.786 4.730 -3.068 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.176 6.457 -2.829 1.00 0.00 H new ATOM 393 N GLN A 25 0.230 3.255 2.284 1.00 0.00 N ATOM 394 CA GLN A 25 0.778 4.550 2.767 1.00 0.00 C ATOM 395 C GLN A 25 1.832 5.010 1.758 1.00 0.00 C ATOM 396 O GLN A 25 2.955 4.543 1.763 1.00 0.00 O ATOM 397 CB GLN A 25 1.419 4.242 4.122 1.00 0.00 C ATOM 398 CG GLN A 25 0.342 4.223 5.208 1.00 0.00 C ATOM 399 CD GLN A 25 0.342 2.860 5.902 1.00 0.00 C ATOM 400 OE1 GLN A 25 1.383 2.349 6.262 1.00 0.00 O ATOM 401 NE2 GLN A 25 -0.791 2.247 6.107 1.00 0.00 N ATOM 0 H GLN A 25 0.910 2.667 1.802 1.00 0.00 H new ATOM 0 HA GLN A 25 0.027 5.334 2.867 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.928 3.279 4.084 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.174 4.992 4.357 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.529 5.013 5.935 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.636 4.419 4.769 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.665 2.677 5.804 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.803 1.338 6.570 1.00 0.00 H new ATOM 410 N LEU A 26 1.469 5.881 0.862 1.00 0.00 N ATOM 411 CA LEU A 26 2.438 6.328 -0.181 1.00 0.00 C ATOM 412 C LEU A 26 3.689 6.958 0.432 1.00 0.00 C ATOM 413 O LEU A 26 3.700 7.388 1.568 1.00 0.00 O ATOM 414 CB LEU A 26 1.678 7.355 -1.022 1.00 0.00 C ATOM 415 CG LEU A 26 1.114 6.675 -2.272 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.363 7.705 -3.118 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.264 6.084 -3.093 1.00 0.00 C ATOM 0 H LEU A 26 0.543 6.305 0.804 1.00 0.00 H new ATOM 0 HA LEU A 26 2.791 5.484 -0.773 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.869 7.793 -0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.343 8.171 -1.307 1.00 0.00 H new ATOM 0 HG LEU A 26 0.431 5.879 -1.976 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.039 7.221 -4.008 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.455 8.128 -2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.047 8.500 -3.415 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.864 5.599 -3.984 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.947 6.881 -3.389 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.801 5.351 -2.491 1.00 0.00 H new ATOM 429 N SER A 27 4.744 7.009 -0.336 1.00 0.00 N ATOM 430 CA SER A 27 6.020 7.602 0.151 1.00 0.00 C ATOM 431 C SER A 27 6.745 8.289 -1.011 1.00 0.00 C ATOM 432 O SER A 27 6.249 8.335 -2.120 1.00 0.00 O ATOM 433 CB SER A 27 6.835 6.417 0.665 1.00 0.00 C ATOM 434 OG SER A 27 8.216 6.753 0.643 1.00 0.00 O ATOM 0 H SER A 27 4.775 6.659 -1.294 1.00 0.00 H new ATOM 0 HA SER A 27 5.865 8.353 0.926 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.527 6.161 1.679 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.652 5.539 0.045 1.00 0.00 H new ATOM 0 HG SER A 27 8.742 5.995 0.974 1.00 0.00 H new ATOM 561 N GLY A 36 8.254 4.065 -3.864 1.00 0.00 N ATOM 562 CA GLY A 36 7.277 2.942 -3.878 1.00 0.00 C ATOM 563 C GLY A 36 6.189 3.212 -2.841 1.00 0.00 C ATOM 564 O GLY A 36 6.292 4.126 -2.046 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.835 2.841 -4.869 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.782 2.002 -3.657 1.00 0.00 H new ATOM 568 N VAL A 37 5.147 2.429 -2.833 1.00 0.00 N ATOM 569 CA VAL A 37 4.064 2.658 -1.838 1.00 0.00 C ATOM 570 C VAL A 37 4.239 1.686 -0.670 1.00 0.00 C ATOM 571 O VAL A 37 5.039 0.774 -0.732 1.00 0.00 O ATOM 572 CB VAL A 37 2.757 2.375 -2.581 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.576 2.858 -1.739 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.754 3.117 -3.920 1.00 0.00 C ATOM 0 H VAL A 37 4.999 1.645 -3.468 1.00 0.00 H new ATOM 0 HA VAL A 37 4.077 3.670 -1.432 1.00 0.00 H new ATOM 0 HB VAL A 37 2.670 1.303 -2.757 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.645 2.656 -2.269 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.571 2.333 -0.784 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.669 3.930 -1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.822 2.913 -4.447 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.844 4.189 -3.742 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.594 2.778 -4.526 1.00 0.00 H new ATOM 584 N ILE A 38 3.512 1.869 0.391 1.00 0.00 N ATOM 585 CA ILE A 38 3.656 0.947 1.549 1.00 0.00 C ATOM 586 C ILE A 38 2.300 0.333 1.899 1.00 0.00 C ATOM 587 O ILE A 38 1.366 1.031 2.221 1.00 0.00 O ATOM 588 CB ILE A 38 4.168 1.828 2.688 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.590 2.300 2.361 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.181 1.021 3.988 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.543 3.659 1.654 1.00 0.00 C ATOM 0 H ILE A 38 2.826 2.614 0.508 1.00 0.00 H new ATOM 0 HA ILE A 38 4.333 0.117 1.345 1.00 0.00 H new ATOM 0 HB ILE A 38 3.515 2.693 2.806 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.176 2.378 3.277 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.088 1.568 1.726 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.546 1.648 4.802 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.170 0.682 4.216 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.836 0.157 3.874 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.558 3.986 1.426 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.974 3.568 0.729 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.064 4.391 2.304 1.00 0.00 H new ATOM 603 N PHE A 39 2.184 -0.965 1.843 1.00 0.00 N ATOM 604 CA PHE A 39 0.876 -1.598 2.175 1.00 0.00 C ATOM 605 C PHE A 39 0.958 -2.338 3.507 1.00 0.00 C ATOM 606 O PHE A 39 1.921 -3.023 3.792 1.00 0.00 O ATOM 607 CB PHE A 39 0.599 -2.581 1.043 1.00 0.00 C ATOM 608 CG PHE A 39 0.099 -1.832 -0.162 1.00 0.00 C ATOM 609 CD1 PHE A 39 1.006 -1.174 -1.000 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.270 -1.800 -0.450 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.546 -0.484 -2.124 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.731 -1.108 -1.578 1.00 0.00 C ATOM 613 CZ PHE A 39 -0.823 -0.451 -2.414 1.00 0.00 C ATOM 0 H PHE A 39 2.931 -1.610 1.584 1.00 0.00 H new ATOM 0 HA PHE A 39 0.085 -0.854 2.272 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.507 -3.129 0.793 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.140 -3.317 1.359 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.063 -1.200 -0.778 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.970 -2.308 0.196 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.247 0.024 -2.770 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.787 -1.082 -1.802 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.178 0.082 -3.284 1.00 0.00 H new ATOM 623 N THR A 40 -0.052 -2.213 4.318 1.00 0.00 N ATOM 624 CA THR A 40 -0.046 -2.917 5.624 1.00 0.00 C ATOM 625 C THR A 40 -0.990 -4.120 5.572 1.00 0.00 C ATOM 626 O THR A 40 -2.028 -4.083 4.944 1.00 0.00 O ATOM 627 CB THR A 40 -0.550 -1.882 6.636 1.00 0.00 C ATOM 628 OG1 THR A 40 0.430 -0.866 6.799 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.811 -2.566 7.982 1.00 0.00 C ATOM 0 H THR A 40 -0.883 -1.652 4.131 1.00 0.00 H new ATOM 0 HA THR A 40 0.942 -3.295 5.888 1.00 0.00 H new ATOM 0 HB THR A 40 -1.477 -1.438 6.272 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.184 -0.293 7.555 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.169 -1.829 8.701 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.563 -3.345 7.855 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.114 -3.011 8.349 1.00 0.00 H new ATOM 637 N THR A 41 -0.635 -5.185 6.231 1.00 0.00 N ATOM 638 CA THR A 41 -1.510 -6.388 6.227 1.00 0.00 C ATOM 639 C THR A 41 -2.416 -6.382 7.461 1.00 0.00 C ATOM 640 O THR A 41 -2.421 -5.446 8.236 1.00 0.00 O ATOM 641 CB THR A 41 -0.563 -7.591 6.269 1.00 0.00 C ATOM 642 OG1 THR A 41 0.728 -7.212 5.807 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.113 -8.704 5.379 1.00 0.00 C ATOM 0 H THR A 41 0.224 -5.275 6.773 1.00 0.00 H new ATOM 0 HA THR A 41 -2.155 -6.417 5.349 1.00 0.00 H new ATOM 0 HB THR A 41 -0.485 -7.946 7.297 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.226 -8.011 5.536 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.439 -9.560 5.409 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.097 -9.004 5.738 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.196 -8.343 4.354 1.00 0.00 H new ATOM 651 N LYS A 42 -3.181 -7.421 7.649 1.00 0.00 N ATOM 652 CA LYS A 42 -4.085 -7.476 8.832 1.00 0.00 C ATOM 653 C LYS A 42 -3.361 -8.102 10.027 1.00 0.00 C ATOM 654 O LYS A 42 -3.731 -7.894 11.166 1.00 0.00 O ATOM 655 CB LYS A 42 -5.255 -8.356 8.392 1.00 0.00 C ATOM 656 CG LYS A 42 -6.563 -7.575 8.535 1.00 0.00 C ATOM 657 CD LYS A 42 -7.352 -8.112 9.731 1.00 0.00 C ATOM 658 CE LYS A 42 -8.359 -9.159 9.250 1.00 0.00 C ATOM 659 NZ LYS A 42 -8.488 -10.116 10.384 1.00 0.00 N ATOM 0 H LYS A 42 -3.219 -8.234 7.035 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.413 -6.486 9.147 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -5.118 -8.671 7.357 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.291 -9.261 8.998 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.352 -6.514 8.672 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.155 -7.667 7.625 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.672 -8.554 10.460 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.872 -7.296 10.233 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.318 -8.702 9.007 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.008 -9.660 8.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.163 -10.865 10.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.560 -10.540 10.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.831 -9.612 11.227 1.00 0.00 H new ATOM 673 N LYS A 43 -2.336 -8.869 9.778 1.00 0.00 N ATOM 674 CA LYS A 43 -1.592 -9.510 10.902 1.00 0.00 C ATOM 675 C LYS A 43 -0.660 -8.500 11.582 1.00 0.00 C ATOM 676 O LYS A 43 -0.097 -8.769 12.625 1.00 0.00 O ATOM 677 CB LYS A 43 -0.780 -10.628 10.246 1.00 0.00 C ATOM 678 CG LYS A 43 -0.532 -11.743 11.263 1.00 0.00 C ATOM 679 CD LYS A 43 0.171 -12.913 10.572 1.00 0.00 C ATOM 680 CE LYS A 43 -0.784 -14.105 10.484 1.00 0.00 C ATOM 681 NZ LYS A 43 0.087 -15.268 10.157 1.00 0.00 N ATOM 0 H LYS A 43 -1.980 -9.080 8.846 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.263 -9.884 11.676 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.315 -11.022 9.382 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.170 -10.236 9.881 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.079 -11.371 12.085 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.477 -12.075 11.693 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.494 -12.618 9.574 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.067 -13.192 11.127 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.312 -14.259 11.425 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.541 -13.949 9.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.495 -16.127 10.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.572 -15.095 9.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.793 -15.395 10.910 1.00 0.00 H new ATOM 695 N GLY A 44 -0.488 -7.341 11.004 1.00 0.00 N ATOM 696 CA GLY A 44 0.409 -6.329 11.622 1.00 0.00 C ATOM 697 C GLY A 44 1.707 -6.243 10.820 1.00 0.00 C ATOM 698 O GLY A 44 2.760 -5.944 11.349 1.00 0.00 O ATOM 0 H GLY A 44 -0.931 -7.054 10.131 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.083 -5.356 11.644 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.625 -6.601 12.655 1.00 0.00 H new ATOM 702 N GLN A 45 1.641 -6.507 9.545 1.00 0.00 N ATOM 703 CA GLN A 45 2.870 -6.443 8.706 1.00 0.00 C ATOM 704 C GLN A 45 2.882 -5.154 7.880 1.00 0.00 C ATOM 705 O GLN A 45 1.898 -4.448 7.795 1.00 0.00 O ATOM 706 CB GLN A 45 2.790 -7.665 7.788 1.00 0.00 C ATOM 707 CG GLN A 45 3.567 -8.825 8.410 1.00 0.00 C ATOM 708 CD GLN A 45 3.280 -10.108 7.631 1.00 0.00 C ATOM 709 OE1 GLN A 45 2.587 -10.984 8.112 1.00 0.00 O ATOM 710 NE2 GLN A 45 3.787 -10.261 6.438 1.00 0.00 N ATOM 0 H GLN A 45 0.789 -6.764 9.047 1.00 0.00 H new ATOM 0 HA GLN A 45 3.779 -6.444 9.308 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.749 -7.951 7.636 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.200 -7.423 6.808 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.635 -8.610 8.396 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.281 -8.950 9.454 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.368 -9.527 6.033 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.602 -11.114 5.911 1.00 0.00 H new ATOM 719 N GLN A 46 3.992 -4.849 7.266 1.00 0.00 N ATOM 720 CA GLN A 46 4.075 -3.613 6.438 1.00 0.00 C ATOM 721 C GLN A 46 5.095 -3.815 5.316 1.00 0.00 C ATOM 722 O GLN A 46 6.286 -3.681 5.514 1.00 0.00 O ATOM 723 CB GLN A 46 4.541 -2.518 7.401 1.00 0.00 C ATOM 724 CG GLN A 46 3.323 -1.794 7.981 1.00 0.00 C ATOM 725 CD GLN A 46 3.738 -0.400 8.452 1.00 0.00 C ATOM 726 OE1 GLN A 46 4.671 -0.257 9.218 1.00 0.00 O ATOM 727 NE2 GLN A 46 3.076 0.643 8.031 1.00 0.00 N ATOM 0 H GLN A 46 4.847 -5.404 7.302 1.00 0.00 H new ATOM 0 HA GLN A 46 3.125 -3.357 5.970 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.134 -2.954 8.205 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.184 -1.809 6.879 1.00 0.00 H new ATOM 0 HG2 GLN A 46 2.539 -1.717 7.228 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.910 -2.363 8.814 1.00 0.00 H new ATOM 0 HE21 GLN A 46 2.293 0.525 7.388 1.00 0.00 H new ATOM 0 HE22 GLN A 46 3.342 1.576 8.345 1.00 0.00 H new ATOM 736 N SER A 47 4.638 -4.142 4.138 1.00 0.00 N ATOM 737 CA SER A 47 5.583 -4.360 3.005 1.00 0.00 C ATOM 738 C SER A 47 5.474 -3.216 1.996 1.00 0.00 C ATOM 739 O SER A 47 4.396 -2.749 1.687 1.00 0.00 O ATOM 740 CB SER A 47 5.140 -5.677 2.368 1.00 0.00 C ATOM 741 OG SER A 47 3.898 -5.480 1.704 1.00 0.00 O ATOM 0 H SER A 47 3.652 -4.268 3.911 1.00 0.00 H new ATOM 0 HA SER A 47 6.621 -4.394 3.336 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.893 -6.024 1.661 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.040 -6.449 3.131 1.00 0.00 H new ATOM 0 HG SER A 47 3.610 -6.321 1.292 1.00 0.00 H new ATOM 747 N CYS A 48 6.582 -2.765 1.474 1.00 0.00 N ATOM 748 CA CYS A 48 6.538 -1.655 0.482 1.00 0.00 C ATOM 749 C CYS A 48 6.045 -2.184 -0.866 1.00 0.00 C ATOM 750 O CYS A 48 6.638 -3.068 -1.450 1.00 0.00 O ATOM 751 CB CYS A 48 7.980 -1.162 0.369 1.00 0.00 C ATOM 752 SG CYS A 48 7.992 0.642 0.229 1.00 0.00 S ATOM 0 H CYS A 48 7.514 -3.117 1.692 1.00 0.00 H new ATOM 0 HA CYS A 48 5.861 -0.856 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.552 -1.473 1.243 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.461 -1.608 -0.502 1.00 0.00 H new ATOM 0 HG CYS A 48 6.822 1.055 -0.160 1.00 0.00 H new ATOM 757 N GLY A 49 4.964 -1.650 -1.365 1.00 0.00 N ATOM 758 CA GLY A 49 4.438 -2.127 -2.670 1.00 0.00 C ATOM 759 C GLY A 49 4.918 -1.207 -3.782 1.00 0.00 C ATOM 760 O GLY A 49 5.009 -0.007 -3.617 1.00 0.00 O ATOM 0 H GLY A 49 4.425 -0.905 -0.924 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.774 -3.147 -2.858 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.348 -2.149 -2.648 1.00 0.00 H new ATOM 764 N ASP A 50 5.216 -1.760 -4.915 1.00 0.00 N ATOM 765 CA ASP A 50 5.681 -0.923 -6.052 1.00 0.00 C ATOM 766 C ASP A 50 4.470 -0.482 -6.885 1.00 0.00 C ATOM 767 O ASP A 50 3.558 -1.257 -7.098 1.00 0.00 O ATOM 768 CB ASP A 50 6.613 -1.829 -6.857 1.00 0.00 C ATOM 769 CG ASP A 50 7.407 -0.986 -7.854 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.789 -0.396 -8.725 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.619 -0.940 -7.729 1.00 0.00 O ATOM 0 H ASP A 50 5.159 -2.760 -5.107 1.00 0.00 H new ATOM 0 HA ASP A 50 6.195 -0.016 -5.734 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.293 -2.356 -6.188 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.034 -2.587 -7.385 1.00 0.00 H new ATOM 776 N PRO A 51 4.488 0.753 -7.322 1.00 0.00 N ATOM 777 CA PRO A 51 3.357 1.284 -8.125 1.00 0.00 C ATOM 778 C PRO A 51 3.307 0.610 -9.497 1.00 0.00 C ATOM 779 O PRO A 51 2.256 0.477 -10.094 1.00 0.00 O ATOM 780 CB PRO A 51 3.669 2.775 -8.242 1.00 0.00 C ATOM 781 CG PRO A 51 5.149 2.873 -8.058 1.00 0.00 C ATOM 782 CD PRO A 51 5.541 1.758 -7.127 1.00 0.00 C ATOM 0 HA PRO A 51 2.383 1.098 -7.673 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.365 3.168 -9.212 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.138 3.351 -7.484 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.665 2.780 -9.013 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.424 3.841 -7.640 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.525 1.359 -7.373 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.584 2.097 -6.092 1.00 0.00 H new ATOM 790 N LYS A 52 4.426 0.172 -10.003 1.00 0.00 N ATOM 791 CA LYS A 52 4.418 -0.505 -11.329 1.00 0.00 C ATOM 792 C LYS A 52 3.590 -1.793 -11.245 1.00 0.00 C ATOM 793 O LYS A 52 3.167 -2.334 -12.247 1.00 0.00 O ATOM 794 CB LYS A 52 5.882 -0.821 -11.633 1.00 0.00 C ATOM 795 CG LYS A 52 6.247 -0.269 -13.013 1.00 0.00 C ATOM 796 CD LYS A 52 7.448 -1.035 -13.569 1.00 0.00 C ATOM 797 CE LYS A 52 8.306 -0.093 -14.418 1.00 0.00 C ATOM 798 NZ LYS A 52 8.941 -0.968 -15.443 1.00 0.00 N ATOM 0 H LYS A 52 5.341 0.253 -9.559 1.00 0.00 H new ATOM 0 HA LYS A 52 3.975 0.114 -12.109 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.526 -0.381 -10.872 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.046 -1.898 -11.605 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.398 -0.363 -13.690 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.482 0.793 -12.941 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.040 -1.446 -12.752 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.108 -1.877 -14.172 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.698 0.683 -14.883 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.057 0.412 -13.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.546 -0.393 -16.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.519 -1.693 -14.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.202 -1.430 -16.011 1.00 0.00 H new ATOM 812 N GLN A 53 3.355 -2.283 -10.056 1.00 0.00 N ATOM 813 CA GLN A 53 2.553 -3.532 -9.910 1.00 0.00 C ATOM 814 C GLN A 53 1.063 -3.215 -10.071 1.00 0.00 C ATOM 815 O GLN A 53 0.640 -2.084 -9.939 1.00 0.00 O ATOM 816 CB GLN A 53 2.849 -4.029 -8.494 1.00 0.00 C ATOM 817 CG GLN A 53 4.349 -4.290 -8.346 1.00 0.00 C ATOM 818 CD GLN A 53 4.663 -5.726 -8.768 1.00 0.00 C ATOM 819 OE1 GLN A 53 3.988 -6.284 -9.609 1.00 0.00 O ATOM 820 NE2 GLN A 53 5.665 -6.352 -8.215 1.00 0.00 N ATOM 0 H GLN A 53 3.683 -1.873 -9.182 1.00 0.00 H new ATOM 0 HA GLN A 53 2.804 -4.280 -10.662 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.524 -3.289 -7.763 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.289 -4.942 -8.294 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.913 -3.588 -8.960 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.657 -4.128 -7.313 1.00 0.00 H new ATOM 0 HE21 GLN A 53 6.232 -5.883 -7.509 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.882 -7.310 -8.489 1.00 0.00 H new ATOM 829 N GLU A 54 0.266 -4.202 -10.376 1.00 0.00 N ATOM 830 CA GLU A 54 -1.192 -3.951 -10.566 1.00 0.00 C ATOM 831 C GLU A 54 -1.975 -4.127 -9.259 1.00 0.00 C ATOM 832 O GLU A 54 -3.129 -3.755 -9.182 1.00 0.00 O ATOM 833 CB GLU A 54 -1.640 -4.989 -11.597 1.00 0.00 C ATOM 834 CG GLU A 54 -0.879 -4.772 -12.907 1.00 0.00 C ATOM 835 CD GLU A 54 -1.834 -4.957 -14.087 1.00 0.00 C ATOM 836 OE1 GLU A 54 -2.511 -4.001 -14.431 1.00 0.00 O ATOM 837 OE2 GLU A 54 -1.872 -6.049 -14.627 1.00 0.00 O ATOM 0 H GLU A 54 0.560 -5.171 -10.502 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.377 -2.927 -10.891 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.455 -5.995 -11.220 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.713 -4.905 -11.770 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.447 -3.771 -12.928 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.052 -5.478 -12.981 1.00 0.00 H new ATOM 844 N TRP A 55 -1.379 -4.677 -8.229 1.00 0.00 N ATOM 845 CA TRP A 55 -2.147 -4.835 -6.967 1.00 0.00 C ATOM 846 C TRP A 55 -2.121 -3.525 -6.190 1.00 0.00 C ATOM 847 O TRP A 55 -3.067 -3.199 -5.496 1.00 0.00 O ATOM 848 CB TRP A 55 -1.517 -6.003 -6.207 1.00 0.00 C ATOM 849 CG TRP A 55 -0.083 -5.756 -5.880 1.00 0.00 C ATOM 850 CD1 TRP A 55 0.968 -6.091 -6.662 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.477 -5.173 -4.674 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.137 -5.747 -6.006 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.883 -5.179 -4.783 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.095 -4.641 -3.508 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.696 -4.685 -3.771 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.719 -4.139 -2.486 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.115 -4.163 -2.616 1.00 0.00 C ATOM 0 H TRP A 55 -0.417 -5.015 -8.211 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.199 -5.060 -7.142 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.073 -6.177 -5.286 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.600 -6.910 -6.805 1.00 0.00 H new ATOM 0 HD1 TRP A 55 0.906 -6.551 -7.637 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.072 -5.897 -6.385 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.169 -4.619 -3.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.771 -4.705 -3.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.270 -3.731 -1.593 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.739 -3.778 -1.823 1.00 0.00 H new ATOM 868 N VAL A 56 -1.100 -2.722 -6.355 1.00 0.00 N ATOM 869 CA VAL A 56 -1.125 -1.405 -5.672 1.00 0.00 C ATOM 870 C VAL A 56 -2.191 -0.588 -6.391 1.00 0.00 C ATOM 871 O VAL A 56 -3.128 -0.112 -5.803 1.00 0.00 O ATOM 872 CB VAL A 56 0.256 -0.761 -5.855 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.210 0.676 -5.326 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.301 -1.551 -5.066 1.00 0.00 C ATOM 0 H VAL A 56 -0.273 -2.918 -6.919 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.345 -1.474 -4.607 1.00 0.00 H new ATOM 0 HB VAL A 56 0.522 -0.763 -6.912 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.187 1.142 -5.452 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.537 1.244 -5.881 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -0.054 0.666 -4.268 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.281 -1.091 -5.198 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.038 -1.547 -4.008 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.331 -2.578 -5.429 1.00 0.00 H new ATOM 884 N GLN A 57 -2.070 -0.480 -7.686 1.00 0.00 N ATOM 885 CA GLN A 57 -3.095 0.254 -8.476 1.00 0.00 C ATOM 886 C GLN A 57 -4.475 -0.343 -8.187 1.00 0.00 C ATOM 887 O GLN A 57 -5.421 0.361 -7.896 1.00 0.00 O ATOM 888 CB GLN A 57 -2.698 0.016 -9.936 1.00 0.00 C ATOM 889 CG GLN A 57 -2.754 1.336 -10.705 1.00 0.00 C ATOM 890 CD GLN A 57 -2.652 1.056 -12.206 1.00 0.00 C ATOM 891 OE1 GLN A 57 -1.871 1.678 -12.899 1.00 0.00 O ATOM 892 NE2 GLN A 57 -3.411 0.139 -12.741 1.00 0.00 N ATOM 0 H GLN A 57 -1.302 -0.871 -8.232 1.00 0.00 H new ATOM 0 HA GLN A 57 -3.143 1.316 -8.237 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.693 -0.403 -9.986 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.370 -0.711 -10.392 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.685 1.859 -10.484 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.939 1.988 -10.390 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.067 -0.383 -12.160 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.349 -0.055 -13.740 1.00 0.00 H new ATOM 901 N ARG A 58 -4.585 -1.645 -8.246 1.00 0.00 N ATOM 902 CA ARG A 58 -5.894 -2.297 -7.953 1.00 0.00 C ATOM 903 C ARG A 58 -6.369 -1.863 -6.567 1.00 0.00 C ATOM 904 O ARG A 58 -7.429 -1.289 -6.412 1.00 0.00 O ATOM 905 CB ARG A 58 -5.600 -3.799 -7.977 1.00 0.00 C ATOM 906 CG ARG A 58 -6.859 -4.576 -7.588 1.00 0.00 C ATOM 907 CD ARG A 58 -6.540 -6.072 -7.534 1.00 0.00 C ATOM 908 NE ARG A 58 -7.509 -6.706 -8.470 1.00 0.00 N ATOM 909 CZ ARG A 58 -7.077 -7.422 -9.472 1.00 0.00 C ATOM 910 NH1 ARG A 58 -6.570 -8.604 -9.259 1.00 0.00 N ATOM 911 NH2 ARG A 58 -7.151 -6.951 -10.687 1.00 0.00 N ATOM 0 H ARG A 58 -3.826 -2.283 -8.484 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.673 -2.030 -8.667 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.268 -4.099 -8.971 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.789 -4.032 -7.287 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.224 -4.236 -6.619 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.653 -4.389 -8.311 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.512 -6.268 -7.838 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.654 -6.464 -6.523 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.511 -6.581 -8.328 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.511 -8.970 -8.309 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.233 -9.163 -10.043 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -7.546 -6.025 -10.852 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.814 -7.509 -11.472 1.00 0.00 H new ATOM 925 N TYR A 59 -5.577 -2.114 -5.558 1.00 0.00 N ATOM 926 CA TYR A 59 -5.966 -1.693 -4.182 1.00 0.00 C ATOM 927 C TYR A 59 -6.227 -0.186 -4.186 1.00 0.00 C ATOM 928 O TYR A 59 -7.296 0.285 -3.852 1.00 0.00 O ATOM 929 CB TYR A 59 -4.742 -2.007 -3.309 1.00 0.00 C ATOM 930 CG TYR A 59 -4.481 -3.505 -3.205 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.248 -4.441 -3.923 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.452 -3.955 -2.366 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.981 -5.811 -3.791 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.186 -5.322 -2.241 1.00 0.00 C ATOM 935 CZ TYR A 59 -3.953 -6.248 -2.952 1.00 0.00 C ATOM 936 OH TYR A 59 -3.699 -7.595 -2.824 1.00 0.00 O ATOM 0 H TYR A 59 -4.679 -2.592 -5.628 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.863 -2.197 -3.821 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.864 -1.515 -3.726 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.894 -1.596 -2.311 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.041 -4.105 -4.575 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.861 -3.241 -1.812 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.571 -6.530 -4.339 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.389 -5.661 -1.596 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.784 -7.785 -3.118 1.00 0.00 H new ATOM 946 N MET A 60 -5.235 0.561 -4.580 1.00 0.00 N ATOM 947 CA MET A 60 -5.346 2.049 -4.647 1.00 0.00 C ATOM 948 C MET A 60 -6.684 2.470 -5.266 1.00 0.00 C ATOM 949 O MET A 60 -7.214 3.519 -4.963 1.00 0.00 O ATOM 950 CB MET A 60 -4.178 2.459 -5.541 1.00 0.00 C ATOM 951 CG MET A 60 -2.897 2.470 -4.703 1.00 0.00 C ATOM 952 SD MET A 60 -1.592 3.322 -5.612 1.00 0.00 S ATOM 953 CE MET A 60 -2.299 4.971 -5.439 1.00 0.00 C ATOM 0 H MET A 60 -4.327 0.195 -4.866 1.00 0.00 H new ATOM 0 HA MET A 60 -5.311 2.520 -3.665 1.00 0.00 H new ATOM 0 HB2 MET A 60 -4.078 1.764 -6.374 1.00 0.00 H new ATOM 0 HB3 MET A 60 -4.358 3.445 -5.969 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.077 2.969 -3.751 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.590 1.449 -4.475 1.00 0.00 H new ATOM 0 HE1 MET A 60 -2.648 5.321 -6.411 1.00 0.00 H new ATOM 0 HE2 MET A 60 -3.138 4.936 -4.743 1.00 0.00 H new ATOM 0 HE3 MET A 60 -1.540 5.654 -5.058 1.00 0.00 H new ATOM 963 N LYS A 61 -7.239 1.656 -6.122 1.00 0.00 N ATOM 964 CA LYS A 61 -8.548 2.015 -6.742 1.00 0.00 C ATOM 965 C LYS A 61 -9.653 1.939 -5.688 1.00 0.00 C ATOM 966 O LYS A 61 -10.422 2.862 -5.514 1.00 0.00 O ATOM 967 CB LYS A 61 -8.775 0.972 -7.839 1.00 0.00 C ATOM 968 CG LYS A 61 -9.622 1.588 -8.954 1.00 0.00 C ATOM 969 CD LYS A 61 -9.396 0.817 -10.256 1.00 0.00 C ATOM 970 CE LYS A 61 -9.961 1.621 -11.428 1.00 0.00 C ATOM 971 NZ LYS A 61 -10.978 0.730 -12.053 1.00 0.00 N ATOM 0 H LYS A 61 -6.846 0.763 -6.418 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.554 3.027 -7.146 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.819 0.633 -8.238 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.277 0.097 -7.427 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -10.677 1.559 -8.681 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.356 2.636 -9.090 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.331 0.637 -10.404 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.880 -0.158 -10.203 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.410 2.554 -11.087 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.178 1.886 -12.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.410 1.213 -12.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.521 -0.147 -12.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.714 0.501 -11.355 1.00 0.00 H new ATOM 985 N ASN A 62 -9.728 0.848 -4.974 1.00 0.00 N ATOM 986 CA ASN A 62 -10.773 0.720 -3.920 1.00 0.00 C ATOM 987 C ASN A 62 -10.418 1.612 -2.729 1.00 0.00 C ATOM 988 O ASN A 62 -11.266 1.993 -1.948 1.00 0.00 O ATOM 989 CB ASN A 62 -10.745 -0.754 -3.510 1.00 0.00 C ATOM 990 CG ASN A 62 -12.091 -1.400 -3.839 1.00 0.00 C ATOM 991 OD1 ASN A 62 -13.086 -0.719 -3.986 1.00 0.00 O ATOM 992 ND2 ASN A 62 -12.165 -2.698 -3.958 1.00 0.00 N ATOM 0 H ASN A 62 -9.112 0.042 -5.075 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.759 1.025 -4.271 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.943 -1.273 -4.034 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -10.538 -0.842 -2.443 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.058 -3.140 -4.174 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.329 -3.270 -3.835 1.00 0.00 H new