USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=12 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 K(o=-0.18,f=-2.6!) USER MOD Set 1.2: A 46 GLN : amide:sc= -0.185 K(o=-0.18,f=-1.3!) USER MOD Set 2.1: A 41 THR OG1 : rot -162:sc= -1.24 USER MOD Set 2.2: A 45 GLN : amide:sc= -0.152 K(o=-1.4,f=-2.9) USER MOD Single : A 13 SER OG : rot 180:sc= -0.329 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -176:sc= -0.661 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 152:sc= -0.0104 (180deg=-0.289) USER MOD Single : A 43 LYS NZ :NH3+ -160:sc= -0.0184 (180deg=-0.0707) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.0917 K(o=-0.092,f=-3.5!) USER MOD Single : A 57 GLN : amide:sc= -0.0903 X(o=-0.09,f=-0.57) USER MOD Single : A 59 TYR OH : rot 155:sc= 0.795 USER MOD Single : A 60 MET CE :methyl -133:sc= -1.59 (180deg=-7.78!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.0508 X(o=-0.051,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.672 -4.095 -1.685 1.00 0.00 N ATOM 151 CA PHE A 11 10.364 -4.204 -2.391 1.00 0.00 C ATOM 152 C PHE A 11 9.723 -5.564 -2.096 1.00 0.00 C ATOM 153 O PHE A 11 10.402 -6.557 -1.918 1.00 0.00 O ATOM 154 CB PHE A 11 10.689 -4.079 -3.883 1.00 0.00 C ATOM 155 CG PHE A 11 10.085 -2.811 -4.441 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.786 -2.429 -4.082 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.823 -2.022 -5.331 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.229 -1.258 -4.609 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.264 -0.851 -5.860 1.00 0.00 C ATOM 160 CZ PHE A 11 8.969 -0.469 -5.497 1.00 0.00 C ATOM 0 HA PHE A 11 9.661 -3.436 -2.069 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.769 -4.071 -4.029 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.301 -4.944 -4.421 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.214 -3.038 -3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.824 -2.316 -5.610 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.228 -0.963 -4.330 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.833 -0.244 -6.548 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.540 0.435 -5.902 1.00 0.00 H new ATOM 170 N VAL A 12 8.422 -5.615 -2.046 1.00 0.00 N ATOM 171 CA VAL A 12 7.731 -6.908 -1.766 1.00 0.00 C ATOM 172 C VAL A 12 8.217 -7.992 -2.729 1.00 0.00 C ATOM 173 O VAL A 12 8.348 -7.770 -3.916 1.00 0.00 O ATOM 174 CB VAL A 12 6.244 -6.626 -1.995 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.722 -5.711 -0.886 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.048 -5.948 -3.358 1.00 0.00 C ATOM 0 H VAL A 12 7.804 -4.816 -2.187 1.00 0.00 H new ATOM 0 HA VAL A 12 7.930 -7.265 -0.756 1.00 0.00 H new ATOM 0 HB VAL A 12 5.692 -7.566 -1.980 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.663 -5.510 -1.049 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.855 -6.198 0.080 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.276 -4.772 -0.898 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.988 -5.749 -3.516 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.601 -5.009 -3.380 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.416 -6.604 -4.147 1.00 0.00 H new ATOM 186 N SER A 13 8.476 -9.169 -2.231 1.00 0.00 N ATOM 187 CA SER A 13 8.940 -10.265 -3.123 1.00 0.00 C ATOM 188 C SER A 13 7.879 -10.540 -4.189 1.00 0.00 C ATOM 189 O SER A 13 8.169 -11.021 -5.265 1.00 0.00 O ATOM 190 CB SER A 13 9.113 -11.475 -2.207 1.00 0.00 C ATOM 191 OG SER A 13 7.843 -11.869 -1.708 1.00 0.00 O ATOM 0 H SER A 13 8.386 -9.418 -1.246 1.00 0.00 H new ATOM 0 HA SER A 13 9.866 -10.021 -3.644 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.573 -12.298 -2.754 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.781 -11.229 -1.382 1.00 0.00 H new ATOM 0 HG SER A 13 7.949 -12.646 -1.121 1.00 0.00 H new ATOM 197 N LYS A 14 6.645 -10.230 -3.895 1.00 0.00 N ATOM 198 CA LYS A 14 5.564 -10.467 -4.889 1.00 0.00 C ATOM 199 C LYS A 14 4.277 -9.759 -4.456 1.00 0.00 C ATOM 200 O LYS A 14 4.155 -9.294 -3.340 1.00 0.00 O ATOM 201 CB LYS A 14 5.367 -11.984 -4.908 1.00 0.00 C ATOM 202 CG LYS A 14 4.965 -12.468 -3.513 1.00 0.00 C ATOM 203 CD LYS A 14 4.624 -13.957 -3.570 1.00 0.00 C ATOM 204 CE LYS A 14 5.600 -14.738 -2.690 1.00 0.00 C ATOM 205 NZ LYS A 14 4.972 -14.755 -1.342 1.00 0.00 N ATOM 0 H LYS A 14 6.341 -9.824 -3.010 1.00 0.00 H new ATOM 0 HA LYS A 14 5.819 -10.078 -5.875 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.598 -12.252 -5.632 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.287 -12.476 -5.223 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.779 -12.297 -2.808 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.107 -11.901 -3.153 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.601 -14.120 -3.230 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.679 -14.314 -4.598 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.750 -15.749 -3.068 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.579 -14.259 -2.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.584 -15.274 -0.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.847 -13.779 -1.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.045 -15.223 -1.397 1.00 0.00 H new ATOM 219 N ARG A 15 3.319 -9.671 -5.334 1.00 0.00 N ATOM 220 CA ARG A 15 2.031 -8.994 -4.992 1.00 0.00 C ATOM 221 C ARG A 15 1.492 -9.501 -3.645 1.00 0.00 C ATOM 222 O ARG A 15 1.866 -10.556 -3.171 1.00 0.00 O ATOM 223 CB ARG A 15 1.090 -9.385 -6.134 1.00 0.00 C ATOM 224 CG ARG A 15 -0.237 -8.633 -6.005 1.00 0.00 C ATOM 225 CD ARG A 15 -1.353 -9.613 -5.640 1.00 0.00 C ATOM 226 NE ARG A 15 -1.898 -10.079 -6.946 1.00 0.00 N ATOM 227 CZ ARG A 15 -3.189 -10.154 -7.124 1.00 0.00 C ATOM 228 NH1 ARG A 15 -3.909 -9.066 -7.143 1.00 0.00 N ATOM 229 NH2 ARG A 15 -3.759 -11.317 -7.283 1.00 0.00 N ATOM 0 H ARG A 15 3.370 -10.041 -6.283 1.00 0.00 H new ATOM 0 HA ARG A 15 2.139 -7.914 -4.890 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.555 -9.156 -7.093 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.911 -10.460 -6.116 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.155 -7.860 -5.241 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.474 -8.131 -6.943 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.970 -10.447 -5.052 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.124 -9.128 -5.041 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.263 -10.339 -7.700 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.463 -8.157 -7.019 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.918 -9.124 -7.282 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.196 -12.167 -7.268 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.768 -11.376 -7.422 1.00 0.00 H new ATOM 243 N ILE A 16 0.614 -8.752 -3.029 1.00 0.00 N ATOM 244 CA ILE A 16 0.039 -9.174 -1.711 1.00 0.00 C ATOM 245 C ILE A 16 -1.384 -9.703 -1.928 1.00 0.00 C ATOM 246 O ILE A 16 -2.002 -9.392 -2.922 1.00 0.00 O ATOM 247 CB ILE A 16 -0.008 -7.907 -0.817 1.00 0.00 C ATOM 248 CG1 ILE A 16 1.022 -6.854 -1.275 1.00 0.00 C ATOM 249 CG2 ILE A 16 0.288 -8.308 0.632 1.00 0.00 C ATOM 250 CD1 ILE A 16 1.061 -5.678 -0.293 1.00 0.00 C ATOM 0 H ILE A 16 0.267 -7.860 -3.383 1.00 0.00 H new ATOM 0 HA ILE A 16 0.637 -9.959 -1.248 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.001 -7.466 -0.898 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.010 -7.310 -1.345 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.765 -6.495 -2.272 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.257 -7.423 1.268 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.460 -9.025 0.971 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.278 -8.761 0.689 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.793 -4.945 -0.632 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.077 -5.212 -0.244 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.341 -6.039 0.697 1.00 0.00 H new ATOM 262 N PRO A 17 -1.875 -10.475 -0.991 1.00 0.00 N ATOM 263 CA PRO A 17 -3.245 -11.008 -1.103 1.00 0.00 C ATOM 264 C PRO A 17 -4.239 -9.980 -0.545 1.00 0.00 C ATOM 265 O PRO A 17 -4.197 -9.632 0.618 1.00 0.00 O ATOM 266 CB PRO A 17 -3.202 -12.273 -0.258 1.00 0.00 C ATOM 267 CG PRO A 17 -2.085 -12.074 0.719 1.00 0.00 C ATOM 268 CD PRO A 17 -1.223 -10.927 0.238 1.00 0.00 C ATOM 0 HA PRO A 17 -3.563 -11.214 -2.125 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.149 -12.431 0.258 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.027 -13.152 -0.879 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.483 -11.858 1.710 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.491 -12.984 0.805 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.174 -10.129 0.979 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.199 -11.251 0.049 1.00 0.00 H new ATOM 276 N GLU A 18 -5.114 -9.480 -1.378 1.00 0.00 N ATOM 277 CA GLU A 18 -6.104 -8.450 -0.927 1.00 0.00 C ATOM 278 C GLU A 18 -6.712 -8.800 0.437 1.00 0.00 C ATOM 279 O GLU A 18 -6.842 -7.956 1.302 1.00 0.00 O ATOM 280 CB GLU A 18 -7.186 -8.459 -2.007 1.00 0.00 C ATOM 281 CG GLU A 18 -7.909 -7.112 -2.022 1.00 0.00 C ATOM 282 CD GLU A 18 -8.323 -6.769 -3.456 1.00 0.00 C ATOM 283 OE1 GLU A 18 -9.204 -7.436 -3.973 1.00 0.00 O ATOM 284 OE2 GLU A 18 -7.753 -5.844 -4.010 1.00 0.00 O ATOM 0 H GLU A 18 -5.188 -9.742 -2.361 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.635 -7.474 -0.802 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.739 -8.654 -2.982 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.897 -9.263 -1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.788 -7.152 -1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.258 -6.334 -1.624 1.00 0.00 H new ATOM 291 N ASN A 19 -7.097 -10.029 0.631 1.00 0.00 N ATOM 292 CA ASN A 19 -7.710 -10.424 1.933 1.00 0.00 C ATOM 293 C ASN A 19 -6.785 -10.081 3.106 1.00 0.00 C ATOM 294 O ASN A 19 -7.224 -9.943 4.230 1.00 0.00 O ATOM 295 CB ASN A 19 -7.897 -11.937 1.834 1.00 0.00 C ATOM 296 CG ASN A 19 -9.386 -12.274 1.889 1.00 0.00 C ATOM 297 OD1 ASN A 19 -9.855 -12.853 2.849 1.00 0.00 O ATOM 298 ND2 ASN A 19 -10.157 -11.934 0.894 1.00 0.00 N ATOM 0 H ASN A 19 -7.015 -10.779 -0.055 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.647 -9.897 2.114 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.464 -12.307 0.905 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.371 -12.433 2.650 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.153 -12.154 0.922 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.765 -11.448 0.088 1.00 0.00 H new ATOM 305 N ARG A 20 -5.508 -9.955 2.864 1.00 0.00 N ATOM 306 CA ARG A 20 -4.571 -9.642 3.978 1.00 0.00 C ATOM 307 C ARG A 20 -4.225 -8.152 4.010 1.00 0.00 C ATOM 308 O ARG A 20 -3.969 -7.588 5.054 1.00 0.00 O ATOM 309 CB ARG A 20 -3.330 -10.471 3.676 1.00 0.00 C ATOM 310 CG ARG A 20 -3.673 -11.956 3.802 1.00 0.00 C ATOM 311 CD ARG A 20 -2.439 -12.728 4.270 1.00 0.00 C ATOM 312 NE ARG A 20 -2.977 -13.824 5.123 1.00 0.00 N ATOM 313 CZ ARG A 20 -2.160 -14.620 5.753 1.00 0.00 C ATOM 314 NH1 ARG A 20 -1.330 -14.135 6.636 1.00 0.00 N ATOM 315 NH2 ARG A 20 -2.170 -15.900 5.501 1.00 0.00 N ATOM 0 H ARG A 20 -5.075 -10.055 1.946 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.004 -9.873 4.951 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.969 -10.253 2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.528 -10.211 4.367 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.490 -12.092 4.510 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.015 -12.344 2.842 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.876 -13.124 3.425 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.760 -12.086 4.832 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.985 -13.952 5.214 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.321 -13.134 6.832 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.690 -14.757 7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.818 -16.279 4.810 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.530 -16.522 5.995 1.00 0.00 H new ATOM 329 N VAL A 21 -4.199 -7.510 2.878 1.00 0.00 N ATOM 330 CA VAL A 21 -3.853 -6.057 2.853 1.00 0.00 C ATOM 331 C VAL A 21 -5.000 -5.214 3.417 1.00 0.00 C ATOM 332 O VAL A 21 -6.156 -5.569 3.308 1.00 0.00 O ATOM 333 CB VAL A 21 -3.627 -5.722 1.384 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.142 -4.277 1.275 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.569 -6.659 0.803 1.00 0.00 C ATOM 0 H VAL A 21 -4.401 -7.924 1.968 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.976 -5.844 3.463 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.558 -5.844 0.830 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.977 -4.027 0.227 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.894 -3.608 1.694 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.209 -4.164 1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.408 -6.419 -0.248 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.635 -6.537 1.351 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.909 -7.691 0.891 1.00 0.00 H new ATOM 345 N VAL A 22 -4.685 -4.095 4.020 1.00 0.00 N ATOM 346 CA VAL A 22 -5.750 -3.225 4.594 1.00 0.00 C ATOM 347 C VAL A 22 -5.619 -1.787 4.080 1.00 0.00 C ATOM 348 O VAL A 22 -6.598 -1.093 3.896 1.00 0.00 O ATOM 349 CB VAL A 22 -5.538 -3.249 6.112 1.00 0.00 C ATOM 350 CG1 VAL A 22 -6.068 -4.559 6.678 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.049 -3.122 6.464 1.00 0.00 C ATOM 0 H VAL A 22 -3.733 -3.748 4.138 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.740 -3.582 4.310 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.074 -2.404 6.544 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.917 -4.576 7.757 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.132 -4.646 6.459 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.534 -5.394 6.224 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.928 -3.142 7.547 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.499 -3.953 6.022 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.662 -2.181 6.073 1.00 0.00 H new ATOM 361 N SER A 23 -4.417 -1.329 3.871 1.00 0.00 N ATOM 362 CA SER A 23 -4.226 0.072 3.398 1.00 0.00 C ATOM 363 C SER A 23 -2.745 0.320 3.106 1.00 0.00 C ATOM 364 O SER A 23 -1.881 -0.305 3.692 1.00 0.00 O ATOM 365 CB SER A 23 -4.699 0.929 4.566 1.00 0.00 C ATOM 366 OG SER A 23 -4.333 2.284 4.342 1.00 0.00 O ATOM 0 H SER A 23 -3.558 -1.863 4.007 1.00 0.00 H new ATOM 0 HA SER A 23 -4.771 0.293 2.480 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.780 0.847 4.676 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.256 0.571 5.496 1.00 0.00 H new ATOM 0 HG SER A 23 -4.639 2.834 5.093 1.00 0.00 H new ATOM 372 N TYR A 24 -2.435 1.198 2.189 1.00 0.00 N ATOM 373 CA TYR A 24 -1.007 1.433 1.864 1.00 0.00 C ATOM 374 C TYR A 24 -0.456 2.712 2.507 1.00 0.00 C ATOM 375 O TYR A 24 -1.079 3.342 3.338 1.00 0.00 O ATOM 376 CB TYR A 24 -0.973 1.535 0.338 1.00 0.00 C ATOM 377 CG TYR A 24 -1.555 2.858 -0.118 1.00 0.00 C ATOM 378 CD1 TYR A 24 -0.725 3.981 -0.240 1.00 0.00 C ATOM 379 CD2 TYR A 24 -2.919 2.963 -0.408 1.00 0.00 C ATOM 380 CE1 TYR A 24 -1.262 5.205 -0.656 1.00 0.00 C ATOM 381 CE2 TYR A 24 -3.456 4.187 -0.824 1.00 0.00 C ATOM 382 CZ TYR A 24 -2.628 5.309 -0.946 1.00 0.00 C ATOM 383 OH TYR A 24 -3.157 6.516 -1.355 1.00 0.00 O ATOM 0 H TYR A 24 -3.105 1.755 1.658 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.379 0.631 2.252 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.054 1.441 -0.016 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.538 0.712 -0.100 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.328 3.902 -0.013 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.559 2.099 -0.311 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.622 6.070 -0.753 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.509 4.266 -1.051 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.118 6.414 -1.516 1.00 0.00 H new ATOM 393 N GLN A 25 0.725 3.078 2.093 1.00 0.00 N ATOM 394 CA GLN A 25 1.396 4.300 2.610 1.00 0.00 C ATOM 395 C GLN A 25 2.395 4.767 1.550 1.00 0.00 C ATOM 396 O GLN A 25 3.492 4.254 1.449 1.00 0.00 O ATOM 397 CB GLN A 25 2.120 3.851 3.881 1.00 0.00 C ATOM 398 CG GLN A 25 1.307 4.267 5.109 1.00 0.00 C ATOM 399 CD GLN A 25 2.102 3.946 6.377 1.00 0.00 C ATOM 400 OE1 GLN A 25 3.242 3.533 6.303 1.00 0.00 O ATOM 401 NE2 GLN A 25 1.546 4.121 7.545 1.00 0.00 N ATOM 0 H GLN A 25 1.267 2.565 1.398 1.00 0.00 H new ATOM 0 HA GLN A 25 0.712 5.121 2.823 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.256 2.770 3.872 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.114 4.297 3.922 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.083 5.333 5.067 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.352 3.741 5.122 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.589 4.468 7.607 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.069 3.911 8.395 1.00 0.00 H new ATOM 410 N LEU A 26 2.012 5.704 0.729 1.00 0.00 N ATOM 411 CA LEU A 26 2.932 6.164 -0.348 1.00 0.00 C ATOM 412 C LEU A 26 4.187 6.815 0.231 1.00 0.00 C ATOM 413 O LEU A 26 4.140 7.516 1.220 1.00 0.00 O ATOM 414 CB LEU A 26 2.125 7.176 -1.162 1.00 0.00 C ATOM 415 CG LEU A 26 1.492 6.480 -2.370 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.731 7.508 -3.209 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.587 5.839 -3.228 1.00 0.00 C ATOM 0 H LEU A 26 1.105 6.170 0.757 1.00 0.00 H new ATOM 0 HA LEU A 26 3.279 5.330 -0.958 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.349 7.622 -0.539 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.772 7.987 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 26 0.805 5.709 -2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.280 7.013 -4.069 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.051 7.966 -2.603 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.421 8.278 -3.554 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.133 5.344 -4.087 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.275 6.610 -3.575 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.133 5.106 -2.634 1.00 0.00 H new ATOM 429 N SER A 27 5.308 6.585 -0.394 1.00 0.00 N ATOM 430 CA SER A 27 6.584 7.182 0.092 1.00 0.00 C ATOM 431 C SER A 27 7.521 7.459 -1.086 1.00 0.00 C ATOM 432 O SER A 27 7.873 6.569 -1.835 1.00 0.00 O ATOM 433 CB SER A 27 7.192 6.122 1.008 1.00 0.00 C ATOM 434 OG SER A 27 6.439 6.054 2.212 1.00 0.00 O ATOM 0 H SER A 27 5.396 6.004 -1.228 1.00 0.00 H new ATOM 0 HA SER A 27 6.424 8.130 0.606 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.193 5.152 0.511 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.231 6.368 1.229 1.00 0.00 H new ATOM 0 HG SER A 27 6.862 5.420 2.827 1.00 0.00 H new ATOM 561 N GLY A 36 8.377 3.825 -4.163 1.00 0.00 N ATOM 562 CA GLY A 36 7.426 2.680 -4.164 1.00 0.00 C ATOM 563 C GLY A 36 6.358 2.925 -3.100 1.00 0.00 C ATOM 564 O GLY A 36 6.474 3.830 -2.296 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.964 2.575 -5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.956 1.750 -3.960 1.00 0.00 H new ATOM 568 N VAL A 37 5.321 2.132 -3.075 1.00 0.00 N ATOM 569 CA VAL A 37 4.269 2.347 -2.045 1.00 0.00 C ATOM 570 C VAL A 37 4.479 1.363 -0.897 1.00 0.00 C ATOM 571 O VAL A 37 5.284 0.458 -0.986 1.00 0.00 O ATOM 572 CB VAL A 37 2.935 2.078 -2.744 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.795 2.557 -1.846 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.881 2.837 -4.070 1.00 0.00 C ATOM 0 H VAL A 37 5.159 1.355 -3.715 1.00 0.00 H new ATOM 0 HA VAL A 37 4.298 3.355 -1.630 1.00 0.00 H new ATOM 0 HB VAL A 37 2.837 1.010 -2.936 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.841 2.369 -2.338 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.828 2.019 -0.899 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.903 3.626 -1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.929 2.641 -4.563 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.979 3.906 -3.882 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.697 2.506 -4.712 1.00 0.00 H new ATOM 584 N ILE A 38 3.770 1.527 0.180 1.00 0.00 N ATOM 585 CA ILE A 38 3.943 0.590 1.323 1.00 0.00 C ATOM 586 C ILE A 38 2.587 0.029 1.735 1.00 0.00 C ATOM 587 O ILE A 38 1.696 0.761 2.109 1.00 0.00 O ATOM 588 CB ILE A 38 4.556 1.439 2.437 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.988 1.806 2.046 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.572 0.638 3.740 1.00 0.00 C ATOM 591 CD1 ILE A 38 6.003 3.158 1.330 1.00 0.00 C ATOM 0 H ILE A 38 3.080 2.265 0.320 1.00 0.00 H new ATOM 0 HA ILE A 38 4.576 -0.264 1.082 1.00 0.00 H new ATOM 0 HB ILE A 38 3.967 2.345 2.580 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.617 1.849 2.935 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.405 1.036 1.397 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.009 1.244 4.534 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.552 0.365 4.012 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.166 -0.266 3.604 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.026 3.413 1.055 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.389 3.101 0.431 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.604 3.925 1.993 1.00 0.00 H new ATOM 603 N PHE A 39 2.417 -1.260 1.663 1.00 0.00 N ATOM 604 CA PHE A 39 1.103 -1.844 2.038 1.00 0.00 C ATOM 605 C PHE A 39 1.168 -2.551 3.386 1.00 0.00 C ATOM 606 O PHE A 39 2.044 -3.351 3.647 1.00 0.00 O ATOM 607 CB PHE A 39 0.780 -2.836 0.931 1.00 0.00 C ATOM 608 CG PHE A 39 0.231 -2.077 -0.247 1.00 0.00 C ATOM 609 CD1 PHE A 39 1.104 -1.536 -1.197 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.151 -1.917 -0.393 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.594 -0.827 -2.289 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.661 -1.207 -1.484 1.00 0.00 C ATOM 613 CZ PHE A 39 -0.789 -0.665 -2.434 1.00 0.00 C ATOM 0 H PHE A 39 3.126 -1.930 1.363 1.00 0.00 H new ATOM 0 HA PHE A 39 0.340 -1.072 2.140 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.676 -3.386 0.643 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.054 -3.570 1.280 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.171 -1.666 -1.087 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.824 -2.342 0.337 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.267 -0.404 -3.020 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.728 -1.077 -1.593 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.183 -0.121 -3.280 1.00 0.00 H new ATOM 623 N THR A 40 0.227 -2.268 4.239 1.00 0.00 N ATOM 624 CA THR A 40 0.204 -2.923 5.568 1.00 0.00 C ATOM 625 C THR A 40 -0.774 -4.097 5.537 1.00 0.00 C ATOM 626 O THR A 40 -1.822 -4.028 4.926 1.00 0.00 O ATOM 627 CB THR A 40 -0.278 -1.842 6.543 1.00 0.00 C ATOM 628 OG1 THR A 40 0.754 -0.887 6.739 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.646 -2.478 7.889 1.00 0.00 C ATOM 0 H THR A 40 -0.531 -1.607 4.069 1.00 0.00 H new ATOM 0 HA THR A 40 1.178 -3.316 5.860 1.00 0.00 H new ATOM 0 HB THR A 40 -1.157 -1.351 6.126 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.446 -0.195 7.361 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.987 -1.704 8.576 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.442 -3.208 7.741 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.229 -2.975 8.308 1.00 0.00 H new ATOM 637 N THR A 41 -0.446 -5.169 6.192 1.00 0.00 N ATOM 638 CA THR A 41 -1.363 -6.337 6.205 1.00 0.00 C ATOM 639 C THR A 41 -2.299 -6.255 7.415 1.00 0.00 C ATOM 640 O THR A 41 -2.086 -5.475 8.322 1.00 0.00 O ATOM 641 CB THR A 41 -0.458 -7.567 6.320 1.00 0.00 C ATOM 642 OG1 THR A 41 0.842 -7.259 5.831 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.048 -8.715 5.508 1.00 0.00 C ATOM 0 H THR A 41 0.418 -5.288 6.720 1.00 0.00 H new ATOM 0 HA THR A 41 -1.986 -6.375 5.312 1.00 0.00 H new ATOM 0 HB THR A 41 -0.387 -7.861 7.367 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.324 -8.090 5.638 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.402 -9.589 5.591 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.040 -8.959 5.890 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.125 -8.419 4.462 1.00 0.00 H new ATOM 651 N LYS A 42 -3.329 -7.053 7.439 1.00 0.00 N ATOM 652 CA LYS A 42 -4.269 -7.018 8.596 1.00 0.00 C ATOM 653 C LYS A 42 -3.639 -7.699 9.817 1.00 0.00 C ATOM 654 O LYS A 42 -4.108 -7.556 10.929 1.00 0.00 O ATOM 655 CB LYS A 42 -5.505 -7.787 8.130 1.00 0.00 C ATOM 656 CG LYS A 42 -5.126 -9.239 7.831 1.00 0.00 C ATOM 657 CD LYS A 42 -6.400 -10.075 7.685 1.00 0.00 C ATOM 658 CE LYS A 42 -6.416 -11.175 8.749 1.00 0.00 C ATOM 659 NZ LYS A 42 -6.579 -10.455 10.041 1.00 0.00 N ATOM 0 H LYS A 42 -3.561 -7.727 6.710 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.513 -5.999 8.895 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.277 -7.753 8.898 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.922 -7.319 7.238 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.536 -9.292 6.916 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.506 -9.638 8.634 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.279 -9.439 7.792 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.445 -10.517 6.690 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.234 -11.875 8.581 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.493 -11.754 8.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.059 -11.074 10.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.644 -10.189 10.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.149 -9.598 9.891 1.00 0.00 H new ATOM 673 N LYS A 43 -2.582 -8.442 9.622 1.00 0.00 N ATOM 674 CA LYS A 43 -1.932 -9.128 10.775 1.00 0.00 C ATOM 675 C LYS A 43 -1.020 -8.156 11.529 1.00 0.00 C ATOM 676 O LYS A 43 -0.677 -8.376 12.673 1.00 0.00 O ATOM 677 CB LYS A 43 -1.112 -10.256 10.150 1.00 0.00 C ATOM 678 CG LYS A 43 -2.052 -11.371 9.692 1.00 0.00 C ATOM 679 CD LYS A 43 -1.565 -12.708 10.255 1.00 0.00 C ATOM 680 CE LYS A 43 -2.445 -13.116 11.439 1.00 0.00 C ATOM 681 NZ LYS A 43 -1.937 -12.323 12.593 1.00 0.00 N ATOM 0 H LYS A 43 -2.142 -8.603 8.716 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.659 -9.501 11.496 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.538 -9.878 9.304 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.395 -10.644 10.874 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.068 -11.169 10.032 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.083 -11.412 8.603 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.600 -13.475 9.481 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.526 -12.624 10.573 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.495 -12.898 11.243 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.372 -14.186 11.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.237 -12.772 13.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.898 -12.285 12.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.320 -11.357 12.546 1.00 0.00 H new ATOM 695 N GLY A 44 -0.624 -7.082 10.900 1.00 0.00 N ATOM 696 CA GLY A 44 0.262 -6.106 11.586 1.00 0.00 C ATOM 697 C GLY A 44 1.613 -6.044 10.872 1.00 0.00 C ATOM 698 O GLY A 44 2.637 -5.798 11.481 1.00 0.00 O ATOM 0 H GLY A 44 -0.877 -6.841 9.942 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.203 -5.120 11.591 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.403 -6.398 12.627 1.00 0.00 H new ATOM 702 N GLN A 45 1.628 -6.264 9.587 1.00 0.00 N ATOM 703 CA GLN A 45 2.916 -6.218 8.837 1.00 0.00 C ATOM 704 C GLN A 45 2.973 -4.962 7.962 1.00 0.00 C ATOM 705 O GLN A 45 2.041 -4.184 7.912 1.00 0.00 O ATOM 706 CB GLN A 45 2.917 -7.479 7.974 1.00 0.00 C ATOM 707 CG GLN A 45 4.263 -8.189 8.110 1.00 0.00 C ATOM 708 CD GLN A 45 4.731 -8.665 6.733 1.00 0.00 C ATOM 709 OE1 GLN A 45 3.928 -8.910 5.857 1.00 0.00 O ATOM 710 NE2 GLN A 45 6.008 -8.801 6.505 1.00 0.00 N ATOM 0 H GLN A 45 0.804 -6.474 9.023 1.00 0.00 H new ATOM 0 HA GLN A 45 3.781 -6.180 9.500 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.110 -8.144 8.282 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.735 -7.219 6.931 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.001 -7.513 8.543 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.172 -9.038 8.788 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.682 -8.595 7.242 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.332 -9.113 5.590 1.00 0.00 H new ATOM 719 N GLN A 46 4.063 -4.759 7.272 1.00 0.00 N ATOM 720 CA GLN A 46 4.178 -3.555 6.401 1.00 0.00 C ATOM 721 C GLN A 46 5.204 -3.803 5.293 1.00 0.00 C ATOM 722 O GLN A 46 6.396 -3.696 5.503 1.00 0.00 O ATOM 723 CB GLN A 46 4.648 -2.435 7.331 1.00 0.00 C ATOM 724 CG GLN A 46 4.249 -1.082 6.743 1.00 0.00 C ATOM 725 CD GLN A 46 4.188 -0.037 7.861 1.00 0.00 C ATOM 726 OE1 GLN A 46 3.774 -0.335 8.963 1.00 0.00 O ATOM 727 NE2 GLN A 46 4.589 1.183 7.624 1.00 0.00 N ATOM 0 H GLN A 46 4.877 -5.374 7.274 1.00 0.00 H new ATOM 0 HA GLN A 46 3.236 -3.306 5.911 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.205 -2.559 8.319 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.729 -2.483 7.458 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.969 -0.777 5.984 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.280 -1.159 6.250 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.937 1.435 6.699 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.554 1.884 8.364 1.00 0.00 H new ATOM 736 N SER A 47 4.749 -4.136 4.118 1.00 0.00 N ATOM 737 CA SER A 47 5.697 -4.392 2.996 1.00 0.00 C ATOM 738 C SER A 47 5.722 -3.201 2.035 1.00 0.00 C ATOM 739 O SER A 47 4.962 -2.263 2.175 1.00 0.00 O ATOM 740 CB SER A 47 5.153 -5.634 2.288 1.00 0.00 C ATOM 741 OG SER A 47 4.555 -6.500 3.244 1.00 0.00 O ATOM 0 H SER A 47 3.762 -4.242 3.885 1.00 0.00 H new ATOM 0 HA SER A 47 6.718 -4.536 3.350 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.420 -5.345 1.535 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.959 -6.151 1.767 1.00 0.00 H new ATOM 0 HG SER A 47 4.205 -7.295 2.791 1.00 0.00 H new ATOM 747 N CYS A 48 6.587 -3.231 1.061 1.00 0.00 N ATOM 748 CA CYS A 48 6.659 -2.098 0.091 1.00 0.00 C ATOM 749 C CYS A 48 6.047 -2.535 -1.245 1.00 0.00 C ATOM 750 O CYS A 48 6.566 -3.407 -1.914 1.00 0.00 O ATOM 751 CB CYS A 48 8.153 -1.794 -0.082 1.00 0.00 C ATOM 752 SG CYS A 48 8.963 -1.636 1.535 1.00 0.00 S ATOM 0 H CYS A 48 7.248 -3.989 0.893 1.00 0.00 H new ATOM 0 HA CYS A 48 6.113 -1.221 0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.628 -2.589 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.279 -0.872 -0.650 1.00 0.00 H new ATOM 0 HG CYS A 48 10.226 -1.381 1.364 1.00 0.00 H new ATOM 757 N GLY A 49 4.950 -1.945 -1.644 1.00 0.00 N ATOM 758 CA GLY A 49 4.323 -2.348 -2.933 1.00 0.00 C ATOM 759 C GLY A 49 4.895 -1.517 -4.074 1.00 0.00 C ATOM 760 O GLY A 49 5.113 -0.328 -3.949 1.00 0.00 O ATOM 0 H GLY A 49 4.465 -1.206 -1.135 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.502 -3.407 -3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.243 -2.212 -2.879 1.00 0.00 H new ATOM 764 N ASP A 50 5.131 -2.137 -5.188 1.00 0.00 N ATOM 765 CA ASP A 50 5.686 -1.399 -6.358 1.00 0.00 C ATOM 766 C ASP A 50 4.532 -0.840 -7.206 1.00 0.00 C ATOM 767 O ASP A 50 3.567 -1.535 -7.459 1.00 0.00 O ATOM 768 CB ASP A 50 6.485 -2.445 -7.137 1.00 0.00 C ATOM 769 CG ASP A 50 5.545 -3.556 -7.614 1.00 0.00 C ATOM 770 OD1 ASP A 50 4.882 -4.144 -6.777 1.00 0.00 O ATOM 771 OD2 ASP A 50 5.507 -3.800 -8.809 1.00 0.00 O ATOM 0 H ASP A 50 4.964 -3.131 -5.345 1.00 0.00 H new ATOM 0 HA ASP A 50 6.310 -0.552 -6.071 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.978 -1.980 -7.991 1.00 0.00 H new ATOM 0 HB3 ASP A 50 7.269 -2.864 -6.506 1.00 0.00 H new ATOM 776 N PRO A 51 4.655 0.403 -7.609 1.00 0.00 N ATOM 777 CA PRO A 51 3.587 1.039 -8.422 1.00 0.00 C ATOM 778 C PRO A 51 3.535 0.421 -9.821 1.00 0.00 C ATOM 779 O PRO A 51 2.510 0.434 -10.475 1.00 0.00 O ATOM 780 CB PRO A 51 4.004 2.507 -8.483 1.00 0.00 C ATOM 781 CG PRO A 51 5.481 2.494 -8.264 1.00 0.00 C ATOM 782 CD PRO A 51 5.773 1.323 -7.360 1.00 0.00 C ATOM 0 HA PRO A 51 2.591 0.905 -7.999 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.751 2.950 -9.446 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.496 3.095 -7.718 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.012 2.394 -9.211 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.813 3.427 -7.809 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.731 0.862 -7.599 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.817 1.626 -6.314 1.00 0.00 H new ATOM 790 N LYS A 52 4.622 -0.127 -10.288 1.00 0.00 N ATOM 791 CA LYS A 52 4.605 -0.746 -11.643 1.00 0.00 C ATOM 792 C LYS A 52 3.618 -1.919 -11.668 1.00 0.00 C ATOM 793 O LYS A 52 3.216 -2.379 -12.718 1.00 0.00 O ATOM 794 CB LYS A 52 6.037 -1.228 -11.887 1.00 0.00 C ATOM 795 CG LYS A 52 6.390 -2.340 -10.894 1.00 0.00 C ATOM 796 CD LYS A 52 7.837 -2.788 -11.116 1.00 0.00 C ATOM 797 CE LYS A 52 8.088 -4.095 -10.362 1.00 0.00 C ATOM 798 NZ LYS A 52 9.552 -4.341 -10.493 1.00 0.00 N ATOM 0 H LYS A 52 5.514 -0.173 -9.795 1.00 0.00 H new ATOM 0 HA LYS A 52 4.286 -0.046 -12.416 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.137 -1.595 -12.908 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.733 -0.397 -11.778 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.262 -1.983 -9.872 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.713 -3.185 -11.023 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.026 -2.928 -12.180 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.525 -2.017 -10.768 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.794 -4.010 -9.316 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.510 -4.914 -10.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.801 -5.222 -10.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.801 -4.425 -11.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.076 -3.548 -10.071 1.00 0.00 H new ATOM 812 N GLN A 53 3.218 -2.403 -10.520 1.00 0.00 N ATOM 813 CA GLN A 53 2.251 -3.538 -10.483 1.00 0.00 C ATOM 814 C GLN A 53 0.818 -3.002 -10.427 1.00 0.00 C ATOM 815 O GLN A 53 0.587 -1.854 -10.098 1.00 0.00 O ATOM 816 CB GLN A 53 2.592 -4.308 -9.211 1.00 0.00 C ATOM 817 CG GLN A 53 3.428 -5.539 -9.568 1.00 0.00 C ATOM 818 CD GLN A 53 2.549 -6.570 -10.280 1.00 0.00 C ATOM 819 OE1 GLN A 53 1.341 -6.444 -10.299 1.00 0.00 O ATOM 820 NE2 GLN A 53 3.108 -7.589 -10.874 1.00 0.00 N ATOM 0 H GLN A 53 3.520 -2.061 -9.608 1.00 0.00 H new ATOM 0 HA GLN A 53 2.318 -4.172 -11.367 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.144 -3.668 -8.523 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.678 -4.612 -8.701 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.261 -5.251 -10.210 1.00 0.00 H new ATOM 0 HG3 GLN A 53 3.857 -5.974 -8.665 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.122 -7.695 -10.858 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.530 -8.279 -11.354 1.00 0.00 H new ATOM 829 N GLU A 54 -0.148 -3.816 -10.758 1.00 0.00 N ATOM 830 CA GLU A 54 -1.564 -3.344 -10.739 1.00 0.00 C ATOM 831 C GLU A 54 -2.231 -3.606 -9.383 1.00 0.00 C ATOM 832 O GLU A 54 -3.317 -3.121 -9.129 1.00 0.00 O ATOM 833 CB GLU A 54 -2.262 -4.149 -11.836 1.00 0.00 C ATOM 834 CG GLU A 54 -1.873 -3.594 -13.209 1.00 0.00 C ATOM 835 CD GLU A 54 -2.532 -4.433 -14.306 1.00 0.00 C ATOM 836 OE1 GLU A 54 -1.973 -5.461 -14.656 1.00 0.00 O ATOM 837 OE2 GLU A 54 -3.584 -4.036 -14.778 1.00 0.00 O ATOM 0 H GLU A 54 -0.019 -4.787 -11.041 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.625 -2.268 -10.903 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.981 -5.200 -11.765 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.343 -4.099 -11.706 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.187 -2.554 -13.294 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.789 -3.611 -13.326 1.00 0.00 H new ATOM 844 N TRP A 55 -1.614 -4.359 -8.506 1.00 0.00 N ATOM 845 CA TRP A 55 -2.269 -4.608 -7.195 1.00 0.00 C ATOM 846 C TRP A 55 -2.074 -3.397 -6.291 1.00 0.00 C ATOM 847 O TRP A 55 -2.885 -3.130 -5.425 1.00 0.00 O ATOM 848 CB TRP A 55 -1.651 -5.893 -6.638 1.00 0.00 C ATOM 849 CG TRP A 55 -0.216 -5.720 -6.273 1.00 0.00 C ATOM 850 CD1 TRP A 55 0.835 -6.113 -7.029 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.342 -5.175 -5.049 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.002 -5.835 -6.342 1.00 0.00 N ATOM 853 CE2 TRP A 55 1.749 -5.259 -5.123 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.230 -4.614 -3.898 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.559 -4.817 -4.089 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.585 -4.162 -2.849 1.00 0.00 C ATOM 857 CH2 TRP A 55 1.979 -4.264 -2.945 1.00 0.00 C ATOM 0 H TRP A 55 -0.705 -4.802 -8.640 1.00 0.00 H new ATOM 0 HA TRP A 55 -3.347 -4.744 -7.278 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -2.211 -6.211 -5.759 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.742 -6.688 -7.379 1.00 0.00 H new ATOM 0 HD1 TRP A 55 0.773 -6.568 -8.006 1.00 0.00 H new ATOM 0 HE1 TRP A 55 2.937 -6.034 -6.698 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.304 -4.529 -3.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.633 -4.900 -4.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.136 -3.734 -1.965 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.604 -3.916 -2.136 1.00 0.00 H new ATOM 868 N VAL A 56 -1.061 -2.606 -6.532 1.00 0.00 N ATOM 869 CA VAL A 56 -0.919 -1.366 -5.722 1.00 0.00 C ATOM 870 C VAL A 56 -1.973 -0.404 -6.246 1.00 0.00 C ATOM 871 O VAL A 56 -2.812 0.075 -5.523 1.00 0.00 O ATOM 872 CB VAL A 56 0.487 -0.814 -5.974 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.619 0.561 -5.304 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.521 -1.765 -5.378 1.00 0.00 C ATOM 0 H VAL A 56 -0.342 -2.761 -7.239 1.00 0.00 H new ATOM 0 HA VAL A 56 -1.050 -1.528 -4.652 1.00 0.00 H new ATOM 0 HB VAL A 56 0.654 -0.719 -7.047 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.619 0.958 -5.481 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.121 1.243 -5.723 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.453 0.460 -4.231 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.522 -1.373 -5.557 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.354 -1.858 -4.305 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.426 -2.745 -5.846 1.00 0.00 H new ATOM 884 N GLN A 57 -1.957 -0.164 -7.527 1.00 0.00 N ATOM 885 CA GLN A 57 -2.979 0.727 -8.135 1.00 0.00 C ATOM 886 C GLN A 57 -4.371 0.174 -7.822 1.00 0.00 C ATOM 887 O GLN A 57 -5.275 0.902 -7.469 1.00 0.00 O ATOM 888 CB GLN A 57 -2.694 0.665 -9.639 1.00 0.00 C ATOM 889 CG GLN A 57 -2.683 2.081 -10.218 1.00 0.00 C ATOM 890 CD GLN A 57 -2.981 2.017 -11.717 1.00 0.00 C ATOM 891 OE1 GLN A 57 -3.910 1.357 -12.136 1.00 0.00 O ATOM 892 NE2 GLN A 57 -2.226 2.681 -12.550 1.00 0.00 N ATOM 0 H GLN A 57 -1.276 -0.550 -8.181 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.942 1.750 -7.759 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.734 0.181 -9.818 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -3.453 0.063 -10.139 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.427 2.698 -9.714 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -1.713 2.548 -10.048 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -1.445 3.236 -12.199 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.417 2.645 -13.551 1.00 0.00 H new ATOM 901 N ARG A 58 -4.543 -1.119 -7.932 1.00 0.00 N ATOM 902 CA ARG A 58 -5.869 -1.723 -7.620 1.00 0.00 C ATOM 903 C ARG A 58 -6.223 -1.428 -6.165 1.00 0.00 C ATOM 904 O ARG A 58 -7.227 -0.810 -5.871 1.00 0.00 O ATOM 905 CB ARG A 58 -5.690 -3.227 -7.841 1.00 0.00 C ATOM 906 CG ARG A 58 -6.975 -3.957 -7.453 1.00 0.00 C ATOM 907 CD ARG A 58 -6.808 -5.456 -7.709 1.00 0.00 C ATOM 908 NE ARG A 58 -7.611 -5.728 -8.932 1.00 0.00 N ATOM 909 CZ ARG A 58 -7.544 -6.897 -9.509 1.00 0.00 C ATOM 910 NH1 ARG A 58 -8.061 -7.943 -8.925 1.00 0.00 N ATOM 911 NH2 ARG A 58 -6.958 -7.018 -10.669 1.00 0.00 N ATOM 0 H ARG A 58 -3.823 -1.780 -8.224 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.672 -1.325 -8.241 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.448 -3.425 -8.885 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.856 -3.596 -7.245 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.203 -3.780 -6.402 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.814 -3.570 -8.031 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.760 -5.717 -7.858 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -7.165 -6.043 -6.863 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.213 -5.002 -9.319 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -8.517 -7.847 -8.018 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -8.009 -8.857 -9.376 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -6.553 -6.200 -11.124 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.905 -7.931 -11.121 1.00 0.00 H new ATOM 925 N TYR A 59 -5.390 -1.844 -5.249 1.00 0.00 N ATOM 926 CA TYR A 59 -5.670 -1.558 -3.813 1.00 0.00 C ATOM 927 C TYR A 59 -5.845 -0.050 -3.641 1.00 0.00 C ATOM 928 O TYR A 59 -6.800 0.429 -3.061 1.00 0.00 O ATOM 929 CB TYR A 59 -4.416 -2.014 -3.057 1.00 0.00 C ATOM 930 CG TYR A 59 -4.218 -3.523 -3.113 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.040 -4.350 -3.902 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.191 -4.098 -2.349 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.826 -5.734 -3.916 1.00 0.00 C ATOM 934 CE2 TYR A 59 -2.985 -5.481 -2.366 1.00 0.00 C ATOM 935 CZ TYR A 59 -3.803 -6.296 -3.149 1.00 0.00 C ATOM 936 OH TYR A 59 -3.607 -7.657 -3.169 1.00 0.00 O ATOM 0 H TYR A 59 -4.533 -2.366 -5.432 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.568 -2.060 -3.452 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.541 -1.520 -3.480 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.488 -1.699 -2.016 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.833 -3.918 -4.495 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.556 -3.468 -1.744 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.455 -6.369 -4.522 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.194 -5.917 -1.774 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.675 -7.857 -2.942 1.00 0.00 H new ATOM 946 N MET A 60 -4.913 0.690 -4.165 1.00 0.00 N ATOM 947 CA MET A 60 -4.965 2.176 -4.083 1.00 0.00 C ATOM 948 C MET A 60 -6.256 2.690 -4.724 1.00 0.00 C ATOM 949 O MET A 60 -6.823 3.676 -4.298 1.00 0.00 O ATOM 950 CB MET A 60 -3.741 2.627 -4.876 1.00 0.00 C ATOM 951 CG MET A 60 -2.493 2.427 -4.014 1.00 0.00 C ATOM 952 SD MET A 60 -1.106 3.311 -4.753 1.00 0.00 S ATOM 953 CE MET A 60 -1.544 4.925 -4.077 1.00 0.00 C ATOM 0 H MET A 60 -4.099 0.321 -4.657 1.00 0.00 H new ATOM 0 HA MET A 60 -4.958 2.553 -3.060 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.658 2.054 -5.799 1.00 0.00 H new ATOM 0 HB3 MET A 60 -3.840 3.675 -5.159 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.674 2.792 -3.003 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.260 1.365 -3.933 1.00 0.00 H new ATOM 0 HE1 MET A 60 -1.490 5.676 -4.865 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.558 4.890 -3.679 1.00 0.00 H new ATOM 0 HE3 MET A 60 -0.849 5.186 -3.278 1.00 0.00 H new ATOM 963 N LYS A 61 -6.729 2.020 -5.739 1.00 0.00 N ATOM 964 CA LYS A 61 -7.990 2.460 -6.400 1.00 0.00 C ATOM 965 C LYS A 61 -9.161 2.300 -5.431 1.00 0.00 C ATOM 966 O LYS A 61 -10.010 3.160 -5.316 1.00 0.00 O ATOM 967 CB LYS A 61 -8.156 1.530 -7.603 1.00 0.00 C ATOM 968 CG LYS A 61 -9.375 1.969 -8.419 1.00 0.00 C ATOM 969 CD LYS A 61 -9.005 3.174 -9.288 1.00 0.00 C ATOM 970 CE LYS A 61 -10.101 3.407 -10.330 1.00 0.00 C ATOM 971 NZ LYS A 61 -9.373 3.614 -11.613 1.00 0.00 N ATOM 0 H LYS A 61 -6.297 1.187 -6.139 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.960 3.507 -6.702 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.260 1.556 -8.224 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.281 0.501 -7.267 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.720 1.147 -9.047 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -10.198 2.228 -7.752 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.885 4.061 -8.666 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.049 3.000 -9.782 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.775 2.553 -10.392 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.709 4.275 -10.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.058 3.780 -12.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.744 4.438 -11.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.808 2.769 -11.832 1.00 0.00 H new ATOM 985 N ASN A 62 -9.205 1.203 -4.721 1.00 0.00 N ATOM 986 CA ASN A 62 -10.312 0.991 -3.748 1.00 0.00 C ATOM 987 C ASN A 62 -10.051 1.822 -2.493 1.00 0.00 C ATOM 988 O ASN A 62 -10.951 2.400 -1.916 1.00 0.00 O ATOM 989 CB ASN A 62 -10.270 -0.503 -3.419 1.00 0.00 C ATOM 990 CG ASN A 62 -11.621 -1.139 -3.744 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.658 -0.589 -3.429 1.00 0.00 O ATOM 992 ND2 ASN A 62 -11.655 -2.287 -4.366 1.00 0.00 N ATOM 0 H ASN A 62 -8.522 0.447 -4.774 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.283 1.290 -4.143 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.481 -0.990 -3.992 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -10.033 -0.647 -2.365 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -12.551 -2.721 -4.587 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -10.785 -2.749 -4.631 1.00 0.00 H new