USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 400 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 37 CYS SG : rot -154:sc= -2.44! USER MOD Set 1.2: A 40 CYS SG : rot 126:sc= 0.619 USER MOD Set 1.3: A 56 HIS : no HE2:sc= 0.268 K(o=-1.6,f=-2.6) USER MOD Set 2.1: A 10 CYS SG : rot 39:sc= -1.16 USER MOD Set 2.2: A 13 CYS SG : rot 60:sc= 0.323 USER MOD Set 2.3: A 29 HIS :FLIP no HE2:sc= -1.82 F(o=-14,f=-10) USER MOD Set 2.4: A 33 HIS :FLIP no HE2:sc= -7.5! C(o=-23!,f=-10!) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= 1.13 (180deg=0.872) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl -163:sc= -0.132 (180deg=-0.552) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -3.99! C(o=-4!,f=-9.2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0521 USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= 1.28 (180deg=1.18) USER MOD Single : A 32 SER OG : rot 95:sc= 1.15 USER MOD Single : A 35 LYS NZ :NH3+ -137:sc= 1.28 (180deg=0.845) USER MOD Single : A 39 MET CE :methyl -157:sc= -0.185 (180deg=-1.13) USER MOD Single : A 41 SER OG : rot 8:sc= 1.12 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.2!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.464 F(o=-0.97,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 20.274 1.974 -2.101 1.00 0.00 N ATOM 87 CA HIS A 7 19.113 2.264 -2.882 1.00 0.00 C ATOM 88 C HIS A 7 17.974 1.356 -2.501 1.00 0.00 C ATOM 89 O HIS A 7 16.909 1.366 -3.128 1.00 0.00 O ATOM 90 CB HIS A 7 19.394 2.200 -4.382 1.00 0.00 C ATOM 91 CG HIS A 7 20.405 3.200 -4.865 1.00 0.00 C ATOM 92 ND1 HIS A 7 20.088 4.352 -5.550 1.00 0.00 N ATOM 93 CD2 HIS A 7 21.757 3.199 -4.741 1.00 0.00 C ATOM 94 CE1 HIS A 7 21.226 5.003 -5.812 1.00 0.00 C ATOM 95 NE2 HIS A 7 22.274 4.340 -5.337 1.00 0.00 N ATOM 0 HA HIS A 7 18.822 3.291 -2.661 1.00 0.00 H new ATOM 0 HB2 HIS A 7 19.743 1.198 -4.632 1.00 0.00 H new ATOM 0 HB3 HIS A 7 18.460 2.356 -4.922 1.00 0.00 H new ATOM 0 HD2 HIS A 7 22.339 2.430 -4.254 1.00 0.00 H new ATOM 0 HE1 HIS A 7 21.285 5.943 -6.340 1.00 0.00 H new ATOM 0 HE2 HIS A 7 23.255 4.613 -5.398 1.00 0.00 H new ATOM 103 N LYS A 8 18.187 0.600 -1.464 1.00 0.00 N ATOM 104 CA LYS A 8 17.185 -0.293 -0.938 1.00 0.00 C ATOM 105 C LYS A 8 16.274 0.523 -0.040 1.00 0.00 C ATOM 106 O LYS A 8 16.515 0.657 1.146 1.00 0.00 O ATOM 107 CB LYS A 8 17.852 -1.448 -0.156 1.00 0.00 C ATOM 108 CG LYS A 8 18.873 -2.241 -0.981 1.00 0.00 C ATOM 109 CD LYS A 8 18.219 -3.023 -2.119 1.00 0.00 C ATOM 110 CE LYS A 8 17.574 -4.312 -1.621 1.00 0.00 C ATOM 111 NZ LYS A 8 18.588 -5.320 -1.208 1.00 0.00 N1+ ATOM 0 H LYS A 8 19.069 0.583 -0.951 1.00 0.00 H new ATOM 0 HA LYS A 8 16.606 -0.744 -1.744 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.348 -1.040 0.725 1.00 0.00 H new ATOM 0 HB3 LYS A 8 17.078 -2.128 0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.614 -1.556 -1.393 1.00 0.00 H new ATOM 0 HG3 LYS A 8 19.406 -2.932 -0.328 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.464 -2.401 -2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.968 -3.259 -2.875 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.921 -4.088 -0.777 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.946 -4.731 -2.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.131 -6.057 -0.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.012 -5.753 -2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 19.331 -4.856 -0.647 1.00 0.00 H new ATOM 125 N LYS A 9 15.329 1.187 -0.651 1.00 0.00 N ATOM 126 CA LYS A 9 14.418 2.060 0.041 1.00 0.00 C ATOM 127 C LYS A 9 13.013 1.801 -0.409 1.00 0.00 C ATOM 128 O LYS A 9 12.796 1.453 -1.567 1.00 0.00 O ATOM 129 CB LYS A 9 14.722 3.508 -0.302 1.00 0.00 C ATOM 130 CG LYS A 9 16.121 3.976 0.012 1.00 0.00 C ATOM 131 CD LYS A 9 16.299 5.369 -0.517 1.00 0.00 C ATOM 132 CE LYS A 9 17.662 5.946 -0.188 1.00 0.00 C ATOM 133 NZ LYS A 9 17.803 7.320 -0.709 1.00 0.00 N1+ ATOM 0 H LYS A 9 15.168 1.136 -1.657 1.00 0.00 H new ATOM 0 HA LYS A 9 14.529 1.876 1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.540 3.656 -1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.017 4.144 0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.292 3.957 1.088 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.853 3.305 -0.439 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.162 5.364 -1.598 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.525 6.014 -0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.807 5.948 0.892 1.00 0.00 H new ATOM 0 HE3 LYS A 9 18.440 5.312 -0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 18.746 7.688 -0.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 17.688 7.313 -1.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 17.075 7.929 -0.284 1.00 0.00 H new ATOM 147 N CYS A 10 12.072 1.931 0.499 1.00 0.00 N ATOM 148 CA CYS A 10 10.671 1.932 0.148 1.00 0.00 C ATOM 149 C CYS A 10 10.423 3.051 -0.849 1.00 0.00 C ATOM 150 O CYS A 10 10.590 4.219 -0.488 1.00 0.00 O ATOM 151 CB CYS A 10 9.838 2.306 1.341 1.00 0.00 C ATOM 152 SG CYS A 10 9.557 1.098 2.598 1.00 0.00 S ATOM 0 H CYS A 10 12.256 2.038 1.497 1.00 0.00 H new ATOM 0 HA CYS A 10 10.418 0.943 -0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.307 3.170 1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 10 8.865 2.632 0.974 1.00 0.00 H new ATOM 0 HG CYS A 10 10.644 0.411 2.790 1.00 0.00 H new ATOM 157 N PRO A 11 9.956 2.756 -2.055 1.00 0.00 N ATOM 158 CA PRO A 11 9.709 3.796 -3.048 1.00 0.00 C ATOM 159 C PRO A 11 8.497 4.646 -2.657 1.00 0.00 C ATOM 160 O PRO A 11 8.280 5.736 -3.173 1.00 0.00 O ATOM 161 CB PRO A 11 9.422 3.010 -4.340 1.00 0.00 C ATOM 162 CG PRO A 11 8.978 1.657 -3.893 1.00 0.00 C ATOM 163 CD PRO A 11 9.638 1.400 -2.566 1.00 0.00 C ATOM 0 HA PRO A 11 10.546 4.487 -3.148 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.651 3.500 -4.934 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.312 2.944 -4.965 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.893 1.618 -3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.263 0.897 -4.620 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.975 0.863 -1.888 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.537 0.795 -2.678 1.00 0.00 H new ATOM 171 N LEU A 12 7.709 4.127 -1.721 1.00 0.00 N ATOM 172 CA LEU A 12 6.497 4.798 -1.322 1.00 0.00 C ATOM 173 C LEU A 12 6.599 5.360 0.133 1.00 0.00 C ATOM 174 O LEU A 12 5.714 6.092 0.583 1.00 0.00 O ATOM 175 CB LEU A 12 5.327 3.820 -1.440 1.00 0.00 C ATOM 176 CG LEU A 12 5.413 2.759 -2.564 1.00 0.00 C ATOM 177 CD1 LEU A 12 4.296 1.749 -2.449 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.422 3.377 -3.946 1.00 0.00 C ATOM 0 H LEU A 12 7.894 3.250 -1.233 1.00 0.00 H new ATOM 0 HA LEU A 12 6.336 5.650 -1.982 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.223 3.299 -0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.415 4.398 -1.588 1.00 0.00 H new ATOM 0 HG LEU A 12 6.366 2.246 -2.430 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.383 1.017 -3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.362 1.241 -1.487 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.335 2.259 -2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.483 2.589 -4.697 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.506 3.949 -4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.283 4.038 -4.043 1.00 0.00 H new ATOM 190 N CYS A 13 7.669 5.000 0.868 1.00 0.00 N ATOM 191 CA CYS A 13 7.857 5.520 2.262 1.00 0.00 C ATOM 192 C CYS A 13 9.115 6.403 2.368 1.00 0.00 C ATOM 193 O CYS A 13 9.195 7.262 3.255 1.00 0.00 O ATOM 194 CB CYS A 13 8.023 4.396 3.346 1.00 0.00 C ATOM 195 SG CYS A 13 6.653 3.247 3.651 1.00 0.00 S ATOM 0 H CYS A 13 8.404 4.371 0.544 1.00 0.00 H new ATOM 0 HA CYS A 13 6.943 6.081 2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.894 3.801 3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.257 4.885 4.292 1.00 0.00 H new ATOM 0 HG CYS A 13 6.376 2.602 2.557 1.00 0.00 H new ATOM 200 N GLU A 14 10.100 6.162 1.464 1.00 0.00 N ATOM 201 CA GLU A 14 11.462 6.743 1.548 1.00 0.00 C ATOM 202 C GLU A 14 12.209 6.165 2.762 1.00 0.00 C ATOM 203 O GLU A 14 13.221 6.692 3.215 1.00 0.00 O ATOM 204 CB GLU A 14 11.459 8.275 1.555 1.00 0.00 C ATOM 205 CG GLU A 14 10.992 8.899 0.250 1.00 0.00 C ATOM 206 CD GLU A 14 11.853 8.501 -0.930 1.00 0.00 C ATOM 207 OE1 GLU A 14 13.089 8.682 -0.882 1.00 0.00 O ATOM 208 OE2 GLU A 14 11.304 8.039 -1.948 1.00 0.00 O1- ATOM 0 H GLU A 14 9.969 5.556 0.654 1.00 0.00 H new ATOM 0 HA GLU A 14 11.996 6.457 0.642 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.815 8.623 2.363 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.466 8.629 1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.961 8.602 0.059 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.998 9.985 0.349 1.00 0.00 H new ATOM 215 N LEU A 15 11.693 5.036 3.230 1.00 0.00 N ATOM 216 CA LEU A 15 12.235 4.289 4.349 1.00 0.00 C ATOM 217 C LEU A 15 13.368 3.461 3.828 1.00 0.00 C ATOM 218 O LEU A 15 13.245 2.816 2.795 1.00 0.00 O ATOM 219 CB LEU A 15 11.105 3.430 4.982 1.00 0.00 C ATOM 220 CG LEU A 15 11.422 2.531 6.203 1.00 0.00 C ATOM 221 CD1 LEU A 15 10.132 2.164 6.888 1.00 0.00 C ATOM 222 CD2 LEU A 15 12.106 1.239 5.788 1.00 0.00 C ATOM 0 H LEU A 15 10.861 4.605 2.827 1.00 0.00 H new ATOM 0 HA LEU A 15 12.615 4.941 5.135 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.304 4.109 5.276 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.706 2.787 4.198 1.00 0.00 H new ATOM 0 HG LEU A 15 12.086 3.089 6.862 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.345 1.531 7.749 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.626 3.070 7.220 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.491 1.625 6.191 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.312 0.636 6.672 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.455 0.683 5.113 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.043 1.470 5.280 1.00 0.00 H new ATOM 234 N MET A 16 14.431 3.467 4.542 1.00 0.00 N ATOM 235 CA MET A 16 15.655 2.858 4.093 1.00 0.00 C ATOM 236 C MET A 16 15.862 1.475 4.679 1.00 0.00 C ATOM 237 O MET A 16 15.564 1.224 5.862 1.00 0.00 O ATOM 238 CB MET A 16 16.831 3.754 4.443 1.00 0.00 C ATOM 239 CG MET A 16 16.798 5.127 3.788 1.00 0.00 C ATOM 240 SD MET A 16 18.293 6.090 4.096 1.00 0.00 S ATOM 241 CE MET A 16 18.312 6.138 5.889 1.00 0.00 C ATOM 0 H MET A 16 14.491 3.895 5.466 1.00 0.00 H new ATOM 0 HA MET A 16 15.585 2.741 3.012 1.00 0.00 H new ATOM 0 HB2 MET A 16 16.863 3.883 5.525 1.00 0.00 H new ATOM 0 HB3 MET A 16 17.753 3.250 4.154 1.00 0.00 H new ATOM 0 HG2 MET A 16 16.664 5.008 2.713 1.00 0.00 H new ATOM 0 HG3 MET A 16 15.934 5.679 4.157 1.00 0.00 H new ATOM 0 HE1 MET A 16 18.981 6.930 6.225 1.00 0.00 H new ATOM 0 HE2 MET A 16 17.305 6.333 6.258 1.00 0.00 H new ATOM 0 HE3 MET A 16 18.661 5.180 6.275 1.00 0.00 H new ATOM 251 N PHE A 17 16.363 0.592 3.858 1.00 0.00 N ATOM 252 CA PHE A 17 16.674 -0.764 4.228 1.00 0.00 C ATOM 253 C PHE A 17 18.166 -0.985 4.004 1.00 0.00 C ATOM 254 O PHE A 17 18.796 -0.224 3.254 1.00 0.00 O ATOM 255 CB PHE A 17 15.893 -1.756 3.343 1.00 0.00 C ATOM 256 CG PHE A 17 14.401 -1.662 3.434 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.718 -2.306 4.446 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.681 -0.946 2.497 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.346 -2.239 4.524 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.312 -0.878 2.569 1.00 0.00 C ATOM 261 CZ PHE A 17 11.642 -1.525 3.583 1.00 0.00 C ATOM 0 H PHE A 17 16.573 0.802 2.882 1.00 0.00 H new ATOM 0 HA PHE A 17 16.401 -0.928 5.271 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.187 -1.600 2.305 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.193 -2.769 3.610 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.267 -2.869 5.186 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.201 -0.435 1.700 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.823 -2.746 5.322 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.760 -0.317 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.565 -1.472 3.639 1.00 0.00 H new ATOM 271 N PRO A 18 18.767 -1.984 4.660 1.00 0.00 N ATOM 272 CA PRO A 18 20.160 -2.326 4.422 1.00 0.00 C ATOM 273 C PRO A 18 20.340 -2.937 3.018 1.00 0.00 C ATOM 274 O PRO A 18 19.392 -3.511 2.455 1.00 0.00 O ATOM 275 CB PRO A 18 20.465 -3.382 5.506 1.00 0.00 C ATOM 276 CG PRO A 18 19.144 -3.951 5.871 1.00 0.00 C ATOM 277 CD PRO A 18 18.157 -2.835 5.708 1.00 0.00 C ATOM 0 HA PRO A 18 20.820 -1.460 4.468 1.00 0.00 H new ATOM 0 HB2 PRO A 18 21.136 -4.153 5.128 1.00 0.00 H new ATOM 0 HB3 PRO A 18 20.953 -2.931 6.370 1.00 0.00 H new ATOM 0 HG2 PRO A 18 18.890 -4.794 5.228 1.00 0.00 H new ATOM 0 HG3 PRO A 18 19.148 -4.322 6.896 1.00 0.00 H new ATOM 0 HD2 PRO A 18 17.178 -3.206 5.404 1.00 0.00 H new ATOM 0 HD3 PRO A 18 18.015 -2.286 6.639 1.00 0.00 H new ATOM 285 N PRO A 19 21.548 -2.832 2.430 1.00 0.00 N ATOM 286 CA PRO A 19 21.854 -3.405 1.103 1.00 0.00 C ATOM 287 C PRO A 19 21.568 -4.880 1.036 1.00 0.00 C ATOM 288 O PRO A 19 21.164 -5.403 0.004 1.00 0.00 O ATOM 289 CB PRO A 19 23.356 -3.153 0.946 1.00 0.00 C ATOM 290 CG PRO A 19 23.633 -1.983 1.812 1.00 0.00 C ATOM 291 CD PRO A 19 22.712 -2.111 2.985 1.00 0.00 C ATOM 0 HA PRO A 19 21.244 -2.957 0.318 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.938 -4.021 1.255 1.00 0.00 H new ATOM 0 HB3 PRO A 19 23.617 -2.948 -0.092 1.00 0.00 H new ATOM 0 HG2 PRO A 19 24.675 -1.973 2.133 1.00 0.00 H new ATOM 0 HG3 PRO A 19 23.456 -1.050 1.276 1.00 0.00 H new ATOM 0 HD2 PRO A 19 23.176 -2.665 3.801 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.429 -1.136 3.382 1.00 0.00 H new ATOM 299 N ASN A 20 21.666 -5.518 2.154 1.00 0.00 N ATOM 300 CA ASN A 20 21.546 -6.943 2.201 1.00 0.00 C ATOM 301 C ASN A 20 20.095 -7.406 2.364 1.00 0.00 C ATOM 302 O ASN A 20 19.836 -8.607 2.396 1.00 0.00 O ATOM 303 CB ASN A 20 22.401 -7.533 3.325 1.00 0.00 C ATOM 304 CG ASN A 20 23.892 -7.284 3.175 1.00 0.00 C ATOM 305 OD1 ASN A 20 24.423 -7.180 2.065 1.00 0.00 O ATOM 306 ND2 ASN A 20 24.579 -7.177 4.280 1.00 0.00 N ATOM 0 H ASN A 20 21.830 -5.073 3.057 1.00 0.00 H new ATOM 0 HA ASN A 20 21.908 -7.309 1.240 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.069 -7.115 4.275 1.00 0.00 H new ATOM 0 HB3 ASN A 20 22.227 -8.608 3.371 1.00 0.00 H new ATOM 0 HD21 ASN A 20 25.583 -7.003 4.241 1.00 0.00 H new ATOM 0 HD22 ASN A 20 24.111 -7.268 5.182 1.00 0.00 H new ATOM 313 N TYR A 21 19.161 -6.465 2.459 1.00 0.00 N ATOM 314 CA TYR A 21 17.789 -6.764 2.704 1.00 0.00 C ATOM 315 C TYR A 21 17.163 -7.587 1.613 1.00 0.00 C ATOM 316 O TYR A 21 17.442 -7.413 0.411 1.00 0.00 O ATOM 317 CB TYR A 21 17.025 -5.487 2.901 1.00 0.00 C ATOM 318 CG TYR A 21 15.694 -5.641 3.530 1.00 0.00 C ATOM 319 CD1 TYR A 21 15.619 -5.863 4.875 1.00 0.00 C ATOM 320 CD2 TYR A 21 14.528 -5.553 2.802 1.00 0.00 C ATOM 321 CE1 TYR A 21 14.412 -6.004 5.510 1.00 0.00 C ATOM 322 CE2 TYR A 21 13.300 -5.686 3.419 1.00 0.00 C ATOM 323 CZ TYR A 21 13.250 -5.913 4.778 1.00 0.00 C ATOM 324 OH TYR A 21 12.039 -6.031 5.411 1.00 0.00 O ATOM 0 H TYR A 21 19.356 -5.468 2.364 1.00 0.00 H new ATOM 0 HA TYR A 21 17.745 -7.370 3.609 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.624 -4.815 3.515 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.898 -5.005 1.932 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.530 -5.929 5.451 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.575 -5.378 1.737 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.373 -6.185 6.574 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.389 -5.613 2.844 1.00 0.00 H new ATOM 0 HH TYR A 21 11.317 -5.943 4.755 1.00 0.00 H new ATOM 334 N ASP A 22 16.318 -8.439 2.068 1.00 0.00 N ATOM 335 CA ASP A 22 15.553 -9.377 1.267 1.00 0.00 C ATOM 336 C ASP A 22 14.587 -8.648 0.415 1.00 0.00 C ATOM 337 O ASP A 22 13.699 -7.954 0.907 1.00 0.00 O ATOM 338 CB ASP A 22 14.766 -10.375 2.140 1.00 0.00 C ATOM 339 CG ASP A 22 15.592 -11.460 2.773 1.00 0.00 C ATOM 340 OD1 ASP A 22 16.258 -11.198 3.797 1.00 0.00 O ATOM 341 OD2 ASP A 22 15.545 -12.611 2.289 1.00 0.00 O1- ATOM 0 H ASP A 22 16.117 -8.520 3.065 1.00 0.00 H new ATOM 0 HA ASP A 22 16.268 -9.930 0.657 1.00 0.00 H new ATOM 0 HB2 ASP A 22 14.257 -9.821 2.929 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.993 -10.839 1.527 1.00 0.00 H new ATOM 346 N GLN A 23 14.746 -8.823 -0.846 1.00 0.00 N ATOM 347 CA GLN A 23 13.888 -8.234 -1.839 1.00 0.00 C ATOM 348 C GLN A 23 12.478 -8.734 -1.707 1.00 0.00 C ATOM 349 O GLN A 23 11.525 -8.025 -1.978 1.00 0.00 O ATOM 350 CB GLN A 23 14.382 -8.567 -3.216 1.00 0.00 C ATOM 351 CG GLN A 23 15.648 -7.847 -3.672 1.00 0.00 C ATOM 352 CD GLN A 23 15.552 -6.324 -3.646 1.00 0.00 C ATOM 353 OE1 GLN A 23 14.868 -5.725 -2.824 1.00 0.00 O ATOM 354 NE2 GLN A 23 16.234 -5.688 -4.549 1.00 0.00 N ATOM 0 H GLN A 23 15.494 -9.394 -1.239 1.00 0.00 H new ATOM 0 HA GLN A 23 13.903 -7.155 -1.683 1.00 0.00 H new ATOM 0 HB2 GLN A 23 14.563 -9.641 -3.264 1.00 0.00 H new ATOM 0 HB3 GLN A 23 13.587 -8.345 -3.928 1.00 0.00 H new ATOM 0 HG2 GLN A 23 16.477 -8.157 -3.036 1.00 0.00 H new ATOM 0 HG3 GLN A 23 15.888 -8.166 -4.686 1.00 0.00 H new ATOM 0 HE21 GLN A 23 16.796 -6.207 -5.223 1.00 0.00 H new ATOM 0 HE22 GLN A 23 16.207 -4.669 -4.584 1.00 0.00 H new ATOM 363 N SER A 24 12.354 -9.955 -1.309 1.00 0.00 N ATOM 364 CA SER A 24 11.078 -10.558 -1.104 1.00 0.00 C ATOM 365 C SER A 24 10.354 -9.858 0.052 1.00 0.00 C ATOM 366 O SER A 24 9.213 -9.433 -0.081 1.00 0.00 O ATOM 367 CB SER A 24 11.293 -12.022 -0.824 1.00 0.00 C ATOM 368 OG SER A 24 12.358 -12.164 0.106 1.00 0.00 O ATOM 0 H SER A 24 13.144 -10.570 -1.114 1.00 0.00 H new ATOM 0 HA SER A 24 10.450 -10.455 -1.989 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.382 -12.466 -0.424 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.527 -12.552 -1.748 1.00 0.00 H new ATOM 0 HG SER A 24 12.503 -13.115 0.295 1.00 0.00 H new ATOM 374 N LYS A 25 11.068 -9.684 1.154 1.00 0.00 N ATOM 375 CA LYS A 25 10.551 -9.002 2.336 1.00 0.00 C ATOM 376 C LYS A 25 10.264 -7.538 2.039 1.00 0.00 C ATOM 377 O LYS A 25 9.368 -6.931 2.627 1.00 0.00 O ATOM 378 CB LYS A 25 11.525 -9.161 3.505 1.00 0.00 C ATOM 379 CG LYS A 25 11.606 -10.586 4.044 1.00 0.00 C ATOM 380 CD LYS A 25 10.256 -11.031 4.582 1.00 0.00 C ATOM 381 CE LYS A 25 10.248 -12.480 5.010 1.00 0.00 C ATOM 382 NZ LYS A 25 8.891 -12.889 5.424 1.00 0.00 N1+ ATOM 0 H LYS A 25 12.028 -10.013 1.256 1.00 0.00 H new ATOM 0 HA LYS A 25 9.605 -9.463 2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.518 -8.846 3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.223 -8.493 4.312 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.929 -11.262 3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.354 -10.640 4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.983 -10.404 5.431 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.496 -10.878 3.816 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.589 -13.110 4.189 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.946 -12.626 5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.825 -13.927 5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.698 -12.533 6.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.193 -12.496 4.761 1.00 0.00 H new ATOM 396 N PHE A 26 11.012 -7.004 1.110 1.00 0.00 N ATOM 397 CA PHE A 26 10.838 -5.663 0.606 1.00 0.00 C ATOM 398 C PHE A 26 9.484 -5.555 -0.074 1.00 0.00 C ATOM 399 O PHE A 26 8.714 -4.643 0.206 1.00 0.00 O ATOM 400 CB PHE A 26 11.970 -5.365 -0.379 1.00 0.00 C ATOM 401 CG PHE A 26 11.913 -4.039 -1.078 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.083 -2.857 -0.382 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.698 -3.984 -2.446 1.00 0.00 C ATOM 404 CE1 PHE A 26 12.038 -1.645 -1.038 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.657 -2.779 -3.107 1.00 0.00 C ATOM 406 CZ PHE A 26 11.827 -1.608 -2.404 1.00 0.00 C ATOM 0 H PHE A 26 11.784 -7.504 0.668 1.00 0.00 H new ATOM 0 HA PHE A 26 10.872 -4.937 1.418 1.00 0.00 H new ATOM 0 HB2 PHE A 26 12.916 -5.428 0.159 1.00 0.00 H new ATOM 0 HB3 PHE A 26 11.981 -6.150 -1.135 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.252 -2.883 0.684 1.00 0.00 H new ATOM 0 HD2 PHE A 26 11.561 -4.900 -3.001 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.167 -0.726 -0.486 1.00 0.00 H new ATOM 0 HE2 PHE A 26 11.492 -2.751 -4.174 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.796 -0.660 -2.920 1.00 0.00 H new ATOM 416 N GLU A 27 9.162 -6.543 -0.897 1.00 0.00 N ATOM 417 CA GLU A 27 7.917 -6.548 -1.633 1.00 0.00 C ATOM 418 C GLU A 27 6.770 -6.796 -0.705 1.00 0.00 C ATOM 419 O GLU A 27 5.694 -6.268 -0.904 1.00 0.00 O ATOM 420 CB GLU A 27 7.917 -7.575 -2.741 1.00 0.00 C ATOM 421 CG GLU A 27 8.985 -7.354 -3.776 1.00 0.00 C ATOM 422 CD GLU A 27 8.866 -8.315 -4.908 1.00 0.00 C ATOM 423 OE1 GLU A 27 9.032 -9.532 -4.691 1.00 0.00 O ATOM 424 OE2 GLU A 27 8.629 -7.877 -6.044 1.00 0.00 O1- ATOM 0 H GLU A 27 9.755 -7.355 -1.069 1.00 0.00 H new ATOM 0 HA GLU A 27 7.807 -5.567 -2.094 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.047 -8.566 -2.305 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.943 -7.567 -3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.917 -6.335 -4.156 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.966 -7.457 -3.313 1.00 0.00 H new ATOM 431 N GLU A 28 7.016 -7.571 0.350 1.00 0.00 N ATOM 432 CA GLU A 28 5.993 -7.824 1.360 1.00 0.00 C ATOM 433 C GLU A 28 5.664 -6.566 2.062 1.00 0.00 C ATOM 434 O GLU A 28 4.566 -6.403 2.572 1.00 0.00 O ATOM 435 CB GLU A 28 6.377 -8.910 2.360 1.00 0.00 C ATOM 436 CG GLU A 28 6.823 -10.210 1.731 1.00 0.00 C ATOM 437 CD GLU A 28 6.579 -11.393 2.641 1.00 0.00 C ATOM 438 OE1 GLU A 28 7.328 -11.601 3.610 1.00 0.00 O ATOM 439 OE2 GLU A 28 5.604 -12.144 2.415 1.00 0.00 O1- ATOM 0 H GLU A 28 7.909 -8.031 0.526 1.00 0.00 H new ATOM 0 HA GLU A 28 5.116 -8.200 0.833 1.00 0.00 H new ATOM 0 HB2 GLU A 28 7.179 -8.534 2.995 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.523 -9.108 3.008 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.291 -10.359 0.792 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.884 -10.151 1.490 1.00 0.00 H new ATOM 446 N HIS A 29 6.586 -5.668 2.070 1.00 0.00 N ATOM 447 CA HIS A 29 6.317 -4.423 2.640 1.00 0.00 C ATOM 448 C HIS A 29 5.642 -3.515 1.586 1.00 0.00 C ATOM 449 O HIS A 29 4.634 -2.907 1.889 1.00 0.00 O ATOM 450 CB HIS A 29 7.571 -3.819 3.346 1.00 0.00 C ATOM 451 CG HIS A 29 7.434 -2.427 3.960 1.00 0.00 C ATOM 452 ND1 HIS A 29 6.460 -1.502 3.845 1.00 0.00 N flip ATOM 453 CD2 HIS A 29 8.458 -1.797 4.616 1.00 0.00 C flip ATOM 454 CE1 HIS A 29 6.867 -0.301 4.368 1.00 0.00 C flip ATOM 455 NE2 HIS A 29 8.086 -0.530 4.833 1.00 0.00 N flip ATOM 0 H HIS A 29 7.524 -5.784 1.687 1.00 0.00 H new ATOM 0 HA HIS A 29 5.601 -4.528 3.455 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.876 -4.506 4.135 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.383 -3.788 2.620 1.00 0.00 H new ATOM 0 HD1 HIS A 29 5.546 -1.672 3.426 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.398 -2.243 4.906 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.315 0.627 4.395 1.00 0.00 H new ATOM 463 N VAL A 30 6.152 -3.500 0.330 1.00 0.00 N ATOM 464 CA VAL A 30 5.559 -2.637 -0.738 1.00 0.00 C ATOM 465 C VAL A 30 4.085 -2.979 -0.950 1.00 0.00 C ATOM 466 O VAL A 30 3.245 -2.096 -0.995 1.00 0.00 O ATOM 467 CB VAL A 30 6.320 -2.700 -2.104 1.00 0.00 C ATOM 468 CG1 VAL A 30 5.769 -1.651 -3.085 1.00 0.00 C ATOM 469 CG2 VAL A 30 7.815 -2.492 -1.909 1.00 0.00 C ATOM 0 H VAL A 30 6.952 -4.058 0.030 1.00 0.00 H new ATOM 0 HA VAL A 30 5.659 -1.614 -0.376 1.00 0.00 H new ATOM 0 HB VAL A 30 6.161 -3.693 -2.524 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.313 -1.713 -4.028 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.711 -1.840 -3.264 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.893 -0.655 -2.660 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.318 -2.541 -2.875 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.991 -1.516 -1.457 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.208 -3.270 -1.255 1.00 0.00 H new ATOM 479 N GLU A 31 3.782 -4.263 -1.001 1.00 0.00 N ATOM 480 CA GLU A 31 2.406 -4.744 -1.144 1.00 0.00 C ATOM 481 C GLU A 31 1.550 -4.341 0.067 1.00 0.00 C ATOM 482 O GLU A 31 0.348 -4.200 -0.042 1.00 0.00 O ATOM 483 CB GLU A 31 2.392 -6.264 -1.285 1.00 0.00 C ATOM 484 CG GLU A 31 3.076 -6.805 -2.536 1.00 0.00 C ATOM 485 CD GLU A 31 2.358 -6.438 -3.803 1.00 0.00 C ATOM 486 OE1 GLU A 31 1.218 -6.880 -3.984 1.00 0.00 O ATOM 487 OE2 GLU A 31 2.940 -5.771 -4.681 1.00 0.00 O1- ATOM 0 H GLU A 31 4.477 -5.007 -0.945 1.00 0.00 H new ATOM 0 HA GLU A 31 1.985 -4.287 -2.039 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.874 -6.699 -0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.356 -6.604 -1.280 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.096 -6.423 -2.579 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.145 -7.891 -2.465 1.00 0.00 H new ATOM 494 N SER A 32 2.181 -4.147 1.207 1.00 0.00 N ATOM 495 CA SER A 32 1.461 -3.769 2.406 1.00 0.00 C ATOM 496 C SER A 32 1.279 -2.241 2.496 1.00 0.00 C ATOM 497 O SER A 32 0.540 -1.737 3.352 1.00 0.00 O ATOM 498 CB SER A 32 2.148 -4.331 3.640 1.00 0.00 C ATOM 499 OG SER A 32 2.223 -5.757 3.567 1.00 0.00 O ATOM 0 H SER A 32 3.189 -4.245 1.329 1.00 0.00 H new ATOM 0 HA SER A 32 0.462 -4.203 2.355 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.151 -3.912 3.727 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.600 -4.035 4.535 1.00 0.00 H new ATOM 0 HG SER A 32 3.091 -6.020 3.196 1.00 0.00 H new ATOM 505 N HIS A 33 1.959 -1.506 1.615 1.00 0.00 N ATOM 506 CA HIS A 33 1.741 -0.063 1.506 1.00 0.00 C ATOM 507 C HIS A 33 0.380 0.152 0.905 1.00 0.00 C ATOM 508 O HIS A 33 -0.320 1.125 1.230 1.00 0.00 O ATOM 509 CB HIS A 33 2.736 0.624 0.581 1.00 0.00 C ATOM 510 CG HIS A 33 4.155 0.831 1.034 1.00 0.00 C ATOM 511 ND1 HIS A 33 5.172 -0.029 1.214 1.00 0.00 N flip ATOM 512 CD2 HIS A 33 4.713 2.063 1.035 1.00 0.00 C flip ATOM 513 CE1 HIS A 33 6.384 0.681 1.280 1.00 0.00 C flip ATOM 514 NE2 HIS A 33 6.036 1.925 1.176 1.00 0.00 N flip ATOM 0 H HIS A 33 2.658 -1.881 0.973 1.00 0.00 H new ATOM 0 HA HIS A 33 1.851 0.357 2.506 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.770 0.049 -0.345 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.327 1.604 0.333 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.079 -1.042 1.291 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.181 2.998 0.938 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.380 0.280 1.392 1.00 0.00 H new ATOM 522 N TRP A 34 0.025 -0.738 -0.003 1.00 0.00 N ATOM 523 CA TRP A 34 -1.167 -0.756 -0.631 1.00 0.00 C ATOM 524 C TRP A 34 -2.282 -0.997 0.367 1.00 0.00 C ATOM 525 O TRP A 34 -2.303 -1.989 1.100 1.00 0.00 O ATOM 526 CB TRP A 34 -1.072 -1.838 -1.638 1.00 0.00 C ATOM 527 CG TRP A 34 -0.171 -1.581 -2.755 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.052 -1.047 -2.755 1.00 0.00 C ATOM 529 CD2 TRP A 34 -0.459 -1.926 -4.037 1.00 0.00 C ATOM 530 NE1 TRP A 34 1.522 -1.029 -4.006 1.00 0.00 N ATOM 531 CE2 TRP A 34 0.594 -1.567 -4.836 1.00 0.00 C ATOM 532 CE3 TRP A 34 -1.530 -2.498 -4.545 1.00 0.00 C ATOM 533 CZ2 TRP A 34 0.588 -1.777 -6.210 1.00 0.00 C ATOM 534 CZ3 TRP A 34 -1.600 -2.738 -5.902 1.00 0.00 C ATOM 535 CH2 TRP A 34 -0.533 -2.371 -6.734 1.00 0.00 C ATOM 0 H TRP A 34 0.643 -1.493 -0.300 1.00 0.00 H new ATOM 0 HA TRP A 34 -1.398 0.194 -1.113 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.749 -2.750 -1.136 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.069 -2.029 -2.035 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.578 -0.687 -1.883 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.433 -0.668 -4.291 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.351 -2.779 -3.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 1.422 -1.488 -6.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.476 -3.208 -6.323 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -0.594 -2.557 -7.796 1.00 0.00 H new ATOM 546 N LYS A 35 -3.163 -0.059 0.395 1.00 0.00 N ATOM 547 CA LYS A 35 -4.246 -0.006 1.305 1.00 0.00 C ATOM 548 C LYS A 35 -5.241 -1.065 1.000 1.00 0.00 C ATOM 549 O LYS A 35 -5.917 -1.056 -0.014 1.00 0.00 O ATOM 550 CB LYS A 35 -4.872 1.388 1.346 1.00 0.00 C ATOM 551 CG LYS A 35 -3.888 2.511 1.674 1.00 0.00 C ATOM 552 CD LYS A 35 -3.232 2.304 3.032 1.00 0.00 C ATOM 553 CE LYS A 35 -2.212 3.393 3.344 1.00 0.00 C ATOM 554 NZ LYS A 35 -1.131 3.449 2.336 1.00 0.00 N1+ ATOM 0 H LYS A 35 -3.144 0.731 -0.250 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.863 -0.203 2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.332 1.595 0.380 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.671 1.393 2.088 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.120 2.559 0.902 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.411 3.468 1.664 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.998 2.292 3.807 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.742 1.331 3.053 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.716 4.359 3.389 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.780 3.213 4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.215 3.567 2.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.123 2.566 1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.293 4.253 1.697 1.00 0.00 H new ATOM 568 N VAL A 36 -5.326 -1.938 1.898 1.00 0.00 N ATOM 569 CA VAL A 36 -6.134 -3.098 1.769 1.00 0.00 C ATOM 570 C VAL A 36 -7.518 -2.899 2.364 1.00 0.00 C ATOM 571 O VAL A 36 -7.691 -2.571 3.538 1.00 0.00 O ATOM 572 CB VAL A 36 -5.412 -4.333 2.382 1.00 0.00 C ATOM 573 CG1 VAL A 36 -5.076 -4.127 3.852 1.00 0.00 C ATOM 574 CG2 VAL A 36 -6.190 -5.627 2.154 1.00 0.00 C ATOM 0 H VAL A 36 -4.824 -1.881 2.784 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.282 -3.286 0.706 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.466 -4.435 1.851 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.573 -5.014 4.238 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.420 -3.263 3.958 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.994 -3.956 4.415 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.647 -6.461 2.599 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.174 -5.546 2.616 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.305 -5.799 1.084 1.00 0.00 H new ATOM 584 N CYS A 37 -8.490 -3.057 1.513 1.00 0.00 N ATOM 585 CA CYS A 37 -9.845 -2.967 1.861 1.00 0.00 C ATOM 586 C CYS A 37 -10.209 -4.339 2.353 1.00 0.00 C ATOM 587 O CYS A 37 -10.114 -5.277 1.590 1.00 0.00 O ATOM 588 CB CYS A 37 -10.631 -2.669 0.579 1.00 0.00 C ATOM 589 SG CYS A 37 -12.437 -2.429 0.743 1.00 0.00 S ATOM 0 H CYS A 37 -8.336 -3.259 0.525 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.053 -2.198 2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.211 -1.771 0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.461 -3.488 -0.120 1.00 0.00 H new ATOM 0 HG CYS A 37 -13.019 -2.734 -0.379 1.00 0.00 H new ATOM 594 N PRO A 38 -10.637 -4.500 3.603 1.00 0.00 N ATOM 595 CA PRO A 38 -11.005 -5.824 4.136 1.00 0.00 C ATOM 596 C PRO A 38 -12.316 -6.291 3.510 1.00 0.00 C ATOM 597 O PRO A 38 -12.734 -7.429 3.637 1.00 0.00 O ATOM 598 CB PRO A 38 -11.182 -5.569 5.640 1.00 0.00 C ATOM 599 CG PRO A 38 -11.489 -4.110 5.755 1.00 0.00 C ATOM 600 CD PRO A 38 -10.802 -3.428 4.597 1.00 0.00 C ATOM 0 HA PRO A 38 -10.266 -6.597 3.924 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.990 -6.175 6.050 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.278 -5.826 6.192 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.565 -3.937 5.722 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.131 -3.713 6.705 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.402 -2.607 4.204 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.841 -3.007 4.894 1.00 0.00 H new ATOM 608 N MET A 39 -12.924 -5.369 2.811 1.00 0.00 N ATOM 609 CA MET A 39 -14.186 -5.542 2.174 1.00 0.00 C ATOM 610 C MET A 39 -13.988 -6.013 0.738 1.00 0.00 C ATOM 611 O MET A 39 -14.713 -6.849 0.253 1.00 0.00 O ATOM 612 CB MET A 39 -14.882 -4.209 2.188 1.00 0.00 C ATOM 613 CG MET A 39 -14.948 -3.571 3.568 1.00 0.00 C ATOM 614 SD MET A 39 -15.818 -4.592 4.742 1.00 0.00 S ATOM 615 CE MET A 39 -17.405 -4.606 3.953 1.00 0.00 C ATOM 0 H MET A 39 -12.529 -4.439 2.669 1.00 0.00 H new ATOM 0 HA MET A 39 -14.780 -6.293 2.695 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.365 -3.532 1.508 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.895 -4.333 1.805 1.00 0.00 H new ATOM 0 HG2 MET A 39 -13.936 -3.386 3.930 1.00 0.00 H new ATOM 0 HG3 MET A 39 -15.442 -2.602 3.495 1.00 0.00 H new ATOM 0 HE1 MET A 39 -18.176 -4.828 4.691 1.00 0.00 H new ATOM 0 HE2 MET A 39 -17.599 -3.630 3.508 1.00 0.00 H new ATOM 0 HE3 MET A 39 -17.418 -5.369 3.174 1.00 0.00 H new ATOM 625 N CYS A 40 -13.000 -5.447 0.067 1.00 0.00 N ATOM 626 CA CYS A 40 -12.666 -5.866 -1.307 1.00 0.00 C ATOM 627 C CYS A 40 -11.644 -6.985 -1.289 1.00 0.00 C ATOM 628 O CYS A 40 -11.471 -7.695 -2.265 1.00 0.00 O ATOM 629 CB CYS A 40 -12.073 -4.715 -2.115 1.00 0.00 C ATOM 630 SG CYS A 40 -13.154 -3.509 -2.788 1.00 0.00 S ATOM 0 H CYS A 40 -12.412 -4.700 0.437 1.00 0.00 H new ATOM 0 HA CYS A 40 -13.596 -6.199 -1.767 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.358 -4.197 -1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.507 -5.148 -2.940 1.00 0.00 H new ATOM 0 HG CYS A 40 -12.769 -2.325 -2.415 1.00 0.00 H new ATOM 635 N SER A 41 -10.943 -7.081 -0.173 1.00 0.00 N ATOM 636 CA SER A 41 -9.825 -7.984 0.065 1.00 0.00 C ATOM 637 C SER A 41 -8.658 -7.660 -0.888 1.00 0.00 C ATOM 638 O SER A 41 -7.750 -8.479 -1.121 1.00 0.00 O ATOM 639 CB SER A 41 -10.244 -9.483 0.072 1.00 0.00 C ATOM 640 OG SER A 41 -10.838 -9.931 -1.150 1.00 0.00 O ATOM 0 H SER A 41 -11.149 -6.499 0.639 1.00 0.00 H new ATOM 0 HA SER A 41 -9.461 -7.811 1.078 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.365 -10.093 0.281 1.00 0.00 H new ATOM 0 HB3 SER A 41 -10.948 -9.648 0.887 1.00 0.00 H new ATOM 0 HG SER A 41 -10.765 -9.226 -1.827 1.00 0.00 H new ATOM 646 N GLU A 42 -8.643 -6.409 -1.356 1.00 0.00 N ATOM 647 CA GLU A 42 -7.733 -5.943 -2.276 1.00 0.00 C ATOM 648 C GLU A 42 -7.051 -4.770 -1.732 1.00 0.00 C ATOM 649 O GLU A 42 -7.593 -4.011 -0.924 1.00 0.00 O ATOM 650 CB GLU A 42 -8.434 -5.582 -3.544 1.00 0.00 C ATOM 651 CG GLU A 42 -8.956 -6.761 -4.303 1.00 0.00 C ATOM 652 CD GLU A 42 -9.666 -6.348 -5.544 1.00 0.00 C ATOM 653 OE1 GLU A 42 -8.995 -6.104 -6.563 1.00 0.00 O1- ATOM 654 OE2 GLU A 42 -10.902 -6.237 -5.533 1.00 0.00 O ATOM 0 H GLU A 42 -9.315 -5.701 -1.060 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.000 -6.721 -2.488 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.264 -4.915 -3.312 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.747 -5.026 -4.182 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.129 -7.423 -4.560 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.635 -7.331 -3.668 1.00 0.00 H new ATOM 661 N GLN A 43 -5.908 -4.661 -2.187 1.00 0.00 N ATOM 662 CA GLN A 43 -4.945 -3.669 -1.833 1.00 0.00 C ATOM 663 C GLN A 43 -4.929 -2.604 -2.911 1.00 0.00 C ATOM 664 O GLN A 43 -4.805 -2.908 -4.094 1.00 0.00 O ATOM 665 CB GLN A 43 -3.612 -4.377 -1.779 1.00 0.00 C ATOM 666 CG GLN A 43 -3.559 -5.478 -0.745 1.00 0.00 C ATOM 667 CD GLN A 43 -2.222 -6.162 -0.694 1.00 0.00 C ATOM 668 OE1 GLN A 43 -1.526 -6.270 -1.704 1.00 0.00 O ATOM 669 NE2 GLN A 43 -1.851 -6.639 0.463 1.00 0.00 N ATOM 0 H GLN A 43 -5.551 -5.310 -2.888 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.171 -3.193 -0.879 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.393 -4.799 -2.760 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.830 -3.648 -1.564 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.787 -5.061 0.236 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.331 -6.215 -0.965 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.455 -6.530 1.277 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.957 -7.121 0.553 1.00 0.00 H new ATOM 678 N PHE A 44 -5.081 -1.392 -2.508 1.00 0.00 N ATOM 679 CA PHE A 44 -5.129 -0.264 -3.405 1.00 0.00 C ATOM 680 C PHE A 44 -3.801 0.460 -3.430 1.00 0.00 C ATOM 681 O PHE A 44 -3.133 0.540 -2.412 1.00 0.00 O ATOM 682 CB PHE A 44 -6.297 0.662 -3.029 1.00 0.00 C ATOM 683 CG PHE A 44 -7.631 0.113 -3.474 1.00 0.00 C ATOM 684 CD1 PHE A 44 -8.151 -1.046 -2.912 1.00 0.00 C ATOM 685 CD2 PHE A 44 -8.345 0.740 -4.479 1.00 0.00 C ATOM 686 CE1 PHE A 44 -9.345 -1.569 -3.350 1.00 0.00 C ATOM 687 CE2 PHE A 44 -9.548 0.224 -4.914 1.00 0.00 C ATOM 688 CZ PHE A 44 -10.044 -0.934 -4.352 1.00 0.00 C ATOM 0 H PHE A 44 -5.179 -1.139 -1.525 1.00 0.00 H new ATOM 0 HA PHE A 44 -5.310 -0.620 -4.419 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -6.309 0.808 -1.949 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -6.141 1.642 -3.481 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.610 -1.543 -2.120 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -7.957 1.642 -4.928 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.733 -2.475 -2.909 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -10.101 0.726 -5.694 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.982 -1.343 -4.698 1.00 0.00 H new ATOM 698 N PRO A 45 -3.418 1.018 -4.594 1.00 0.00 N ATOM 699 CA PRO A 45 -2.088 1.615 -4.808 1.00 0.00 C ATOM 700 C PRO A 45 -1.765 2.757 -3.833 1.00 0.00 C ATOM 701 O PRO A 45 -2.661 3.350 -3.243 1.00 0.00 O ATOM 702 CB PRO A 45 -2.166 2.149 -6.250 1.00 0.00 C ATOM 703 CG PRO A 45 -3.621 2.293 -6.517 1.00 0.00 C ATOM 704 CD PRO A 45 -4.272 1.168 -5.783 1.00 0.00 C ATOM 0 HA PRO A 45 -1.296 0.885 -4.641 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.648 3.103 -6.348 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.700 1.460 -6.954 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -3.991 3.257 -6.167 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.832 2.239 -7.585 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -5.302 1.402 -5.514 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -4.298 0.257 -6.380 1.00 0.00 H new ATOM 712 N PRO A 46 -0.465 3.100 -3.684 1.00 0.00 N ATOM 713 CA PRO A 46 0.010 4.179 -2.781 1.00 0.00 C ATOM 714 C PRO A 46 -0.631 5.543 -3.091 1.00 0.00 C ATOM 715 O PRO A 46 -0.660 6.444 -2.241 1.00 0.00 O ATOM 716 CB PRO A 46 1.522 4.239 -3.064 1.00 0.00 C ATOM 717 CG PRO A 46 1.702 3.511 -4.355 1.00 0.00 C ATOM 718 CD PRO A 46 0.663 2.445 -4.365 1.00 0.00 C ATOM 0 HA PRO A 46 -0.247 3.971 -1.742 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.869 5.270 -3.140 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.093 3.769 -2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 46 1.581 4.184 -5.204 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.702 3.084 -4.427 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.404 2.139 -5.379 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.993 1.551 -3.837 1.00 0.00 H new ATOM 726 N ASP A 47 -1.152 5.669 -4.300 1.00 0.00 N ATOM 727 CA ASP A 47 -1.807 6.889 -4.762 1.00 0.00 C ATOM 728 C ASP A 47 -3.174 7.051 -4.091 1.00 0.00 C ATOM 729 O ASP A 47 -3.723 8.156 -4.019 1.00 0.00 O ATOM 730 CB ASP A 47 -1.978 6.833 -6.288 1.00 0.00 C ATOM 731 CG ASP A 47 -2.537 8.113 -6.875 1.00 0.00 C ATOM 732 OD1 ASP A 47 -1.746 9.021 -7.186 1.00 0.00 O ATOM 733 OD2 ASP A 47 -3.768 8.230 -7.057 1.00 0.00 O1- ATOM 0 H ASP A 47 -1.134 4.924 -4.996 1.00 0.00 H new ATOM 0 HA ASP A 47 -1.187 7.745 -4.496 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.012 6.622 -6.747 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.640 6.005 -6.543 1.00 0.00 H new ATOM 738 N TYR A 48 -3.695 5.953 -3.559 1.00 0.00 N ATOM 739 CA TYR A 48 -4.958 5.943 -2.908 1.00 0.00 C ATOM 740 C TYR A 48 -4.829 6.569 -1.549 1.00 0.00 C ATOM 741 O TYR A 48 -4.219 6.020 -0.627 1.00 0.00 O ATOM 742 CB TYR A 48 -5.518 4.542 -2.791 1.00 0.00 C ATOM 743 CG TYR A 48 -6.897 4.413 -3.368 1.00 0.00 C ATOM 744 CD1 TYR A 48 -7.081 4.204 -4.727 1.00 0.00 C ATOM 745 CD2 TYR A 48 -8.014 4.516 -2.562 1.00 0.00 C ATOM 746 CE1 TYR A 48 -8.342 4.103 -5.266 1.00 0.00 C ATOM 747 CE2 TYR A 48 -9.279 4.414 -3.087 1.00 0.00 C ATOM 748 CZ TYR A 48 -9.443 4.210 -4.441 1.00 0.00 C ATOM 749 OH TYR A 48 -10.712 4.117 -4.969 1.00 0.00 O ATOM 0 H TYR A 48 -3.232 5.044 -3.578 1.00 0.00 H new ATOM 0 HA TYR A 48 -5.656 6.522 -3.513 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -4.851 3.846 -3.299 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.541 4.252 -1.741 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -6.219 4.119 -5.373 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.891 4.679 -1.502 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -8.470 3.941 -6.326 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.142 4.493 -2.442 1.00 0.00 H new ATOM 0 HH TYR A 48 -11.373 4.213 -4.252 1.00 0.00 H new ATOM 759 N ASP A 49 -5.361 7.717 -1.486 1.00 0.00 N ATOM 760 CA ASP A 49 -5.379 8.578 -0.349 1.00 0.00 C ATOM 761 C ASP A 49 -6.221 7.962 0.715 1.00 0.00 C ATOM 762 O ASP A 49 -7.210 7.314 0.416 1.00 0.00 O ATOM 763 CB ASP A 49 -6.044 9.887 -0.748 1.00 0.00 C ATOM 764 CG ASP A 49 -5.810 11.009 0.243 1.00 0.00 C ATOM 765 OD1 ASP A 49 -6.540 11.104 1.252 1.00 0.00 O ATOM 766 OD2 ASP A 49 -4.896 11.828 0.018 1.00 0.00 O1- ATOM 0 H ASP A 49 -5.840 8.128 -2.288 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.361 8.739 0.006 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.671 10.192 -1.725 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.116 9.723 -0.853 1.00 0.00 H new ATOM 771 N GLN A 50 -5.857 8.191 1.922 1.00 0.00 N ATOM 772 CA GLN A 50 -6.606 7.708 3.084 1.00 0.00 C ATOM 773 C GLN A 50 -8.052 8.168 3.074 1.00 0.00 C ATOM 774 O GLN A 50 -8.928 7.426 3.423 1.00 0.00 O ATOM 775 CB GLN A 50 -5.955 8.097 4.398 1.00 0.00 C ATOM 776 CG GLN A 50 -4.725 7.300 4.745 1.00 0.00 C ATOM 777 CD GLN A 50 -5.013 5.814 4.803 1.00 0.00 C ATOM 778 OE1 GLN A 50 -4.856 5.101 3.822 1.00 0.00 O ATOM 779 NE2 GLN A 50 -5.502 5.354 5.918 1.00 0.00 N ATOM 0 H GLN A 50 -5.022 8.725 2.163 1.00 0.00 H new ATOM 0 HA GLN A 50 -6.591 6.621 3.003 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.689 9.153 4.359 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.685 7.982 5.199 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.948 7.491 4.005 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -4.337 7.632 5.708 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.620 5.976 6.718 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -5.767 4.372 5.992 1.00 0.00 H new ATOM 788 N GLN A 51 -8.290 9.372 2.634 1.00 0.00 N ATOM 789 CA GLN A 51 -9.646 9.908 2.568 1.00 0.00 C ATOM 790 C GLN A 51 -10.430 9.190 1.494 1.00 0.00 C ATOM 791 O GLN A 51 -11.588 8.863 1.663 1.00 0.00 O ATOM 792 CB GLN A 51 -9.620 11.401 2.289 1.00 0.00 C ATOM 793 CG GLN A 51 -9.012 12.213 3.405 1.00 0.00 C ATOM 794 CD GLN A 51 -8.893 13.672 3.059 1.00 0.00 C ATOM 795 OE1 GLN A 51 -9.808 14.459 3.292 1.00 0.00 O ATOM 796 NE2 GLN A 51 -7.779 14.053 2.512 1.00 0.00 N ATOM 0 H GLN A 51 -7.566 10.014 2.311 1.00 0.00 H new ATOM 0 HA GLN A 51 -10.131 9.749 3.531 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.059 11.581 1.372 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -10.638 11.747 2.112 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -9.621 12.105 4.302 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -8.024 11.817 3.641 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -7.040 13.373 2.333 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -7.643 15.032 2.262 1.00 0.00 H new ATOM 805 N VAL A 52 -9.763 8.898 0.419 1.00 0.00 N ATOM 806 CA VAL A 52 -10.361 8.212 -0.700 1.00 0.00 C ATOM 807 C VAL A 52 -10.601 6.750 -0.313 1.00 0.00 C ATOM 808 O VAL A 52 -11.640 6.178 -0.602 1.00 0.00 O ATOM 809 CB VAL A 52 -9.425 8.329 -1.937 1.00 0.00 C ATOM 810 CG1 VAL A 52 -9.943 7.596 -3.134 1.00 0.00 C ATOM 811 CG2 VAL A 52 -9.240 9.765 -2.316 1.00 0.00 C ATOM 0 H VAL A 52 -8.778 9.129 0.287 1.00 0.00 H new ATOM 0 HA VAL A 52 -11.319 8.662 -0.960 1.00 0.00 H new ATOM 0 HB VAL A 52 -8.479 7.876 -1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -9.246 7.716 -3.964 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.046 6.537 -2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -10.915 8.000 -3.416 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -8.583 9.831 -3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.207 10.204 -2.560 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -8.795 10.307 -1.482 1.00 0.00 H new ATOM 821 N PHE A 53 -9.660 6.214 0.427 1.00 0.00 N ATOM 822 CA PHE A 53 -9.673 4.845 0.880 1.00 0.00 C ATOM 823 C PHE A 53 -10.698 4.627 1.976 1.00 0.00 C ATOM 824 O PHE A 53 -11.462 3.667 1.923 1.00 0.00 O ATOM 825 CB PHE A 53 -8.273 4.427 1.356 1.00 0.00 C ATOM 826 CG PHE A 53 -8.211 3.050 1.944 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.409 1.934 1.152 1.00 0.00 C ATOM 828 CD2 PHE A 53 -7.967 2.877 3.299 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.362 0.672 1.698 1.00 0.00 C ATOM 830 CE2 PHE A 53 -7.921 1.619 3.849 1.00 0.00 C ATOM 831 CZ PHE A 53 -8.117 0.515 3.049 1.00 0.00 C ATOM 0 H PHE A 53 -8.840 6.734 0.739 1.00 0.00 H new ATOM 0 HA PHE A 53 -9.960 4.218 0.036 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.583 4.482 0.514 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.925 5.144 2.100 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.602 2.054 0.096 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.812 3.741 3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.516 -0.194 1.072 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.732 1.496 4.905 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.079 -0.475 3.478 1.00 0.00 H new ATOM 841 N GLU A 54 -10.743 5.517 2.957 1.00 0.00 N ATOM 842 CA GLU A 54 -11.684 5.345 4.054 1.00 0.00 C ATOM 843 C GLU A 54 -13.102 5.458 3.569 1.00 0.00 C ATOM 844 O GLU A 54 -13.949 4.664 3.955 1.00 0.00 O ATOM 845 CB GLU A 54 -11.420 6.290 5.221 1.00 0.00 C ATOM 846 CG GLU A 54 -10.118 6.014 5.958 1.00 0.00 C ATOM 847 CD GLU A 54 -9.999 6.826 7.210 1.00 0.00 C ATOM 848 OE1 GLU A 54 -10.816 6.640 8.133 1.00 0.00 O1- ATOM 849 OE2 GLU A 54 -9.089 7.673 7.308 1.00 0.00 O ATOM 0 H GLU A 54 -10.154 6.347 3.017 1.00 0.00 H new ATOM 0 HA GLU A 54 -11.530 4.337 4.439 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -11.405 7.315 4.849 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -12.247 6.219 5.927 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.060 4.954 6.206 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.276 6.234 5.302 1.00 0.00 H new ATOM 856 N ARG A 55 -13.350 6.393 2.661 1.00 0.00 N ATOM 857 CA ARG A 55 -14.688 6.528 2.091 1.00 0.00 C ATOM 858 C ARG A 55 -15.011 5.319 1.243 1.00 0.00 C ATOM 859 O ARG A 55 -16.136 4.824 1.262 1.00 0.00 O ATOM 860 CB ARG A 55 -14.865 7.808 1.287 1.00 0.00 C ATOM 861 CG ARG A 55 -15.196 9.067 2.108 1.00 0.00 C ATOM 862 CD ARG A 55 -14.096 9.456 3.074 1.00 0.00 C ATOM 863 NE ARG A 55 -14.401 10.681 3.806 1.00 0.00 N ATOM 864 CZ ARG A 55 -13.895 11.887 3.525 1.00 0.00 C ATOM 865 NH1 ARG A 55 -13.165 12.070 2.425 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -14.139 12.910 4.324 1.00 0.00 N ATOM 0 H ARG A 55 -12.661 7.057 2.308 1.00 0.00 H new ATOM 0 HA ARG A 55 -15.387 6.589 2.925 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -13.950 7.993 0.725 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -15.660 7.651 0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.384 9.898 1.428 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.117 8.897 2.666 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.936 8.644 3.783 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.164 9.588 2.524 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.049 10.613 4.591 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.990 11.289 1.793 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.781 12.991 2.215 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.714 12.781 5.157 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.752 13.829 4.108 1.00 0.00 H new ATOM 880 N HIS A 56 -14.004 4.835 0.521 1.00 0.00 N ATOM 881 CA HIS A 56 -14.113 3.617 -0.254 1.00 0.00 C ATOM 882 C HIS A 56 -14.582 2.480 0.641 1.00 0.00 C ATOM 883 O HIS A 56 -15.632 1.932 0.408 1.00 0.00 O ATOM 884 CB HIS A 56 -12.759 3.286 -0.945 1.00 0.00 C ATOM 885 CG HIS A 56 -12.640 1.906 -1.548 1.00 0.00 C ATOM 886 ND1 HIS A 56 -13.215 1.517 -2.732 1.00 0.00 N ATOM 887 CD2 HIS A 56 -11.979 0.815 -1.078 1.00 0.00 C ATOM 888 CE1 HIS A 56 -12.907 0.222 -2.931 1.00 0.00 C ATOM 889 NE2 HIS A 56 -12.154 -0.250 -1.951 1.00 0.00 N ATOM 0 H HIS A 56 -13.090 5.283 0.461 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.853 3.755 -1.043 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.587 4.020 -1.732 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.961 3.411 -0.213 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.775 2.104 -3.350 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.405 0.782 -0.164 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.233 -0.358 -3.782 1.00 0.00 H new ATOM 897 N VAL A 57 -13.872 2.244 1.730 1.00 0.00 N ATOM 898 CA VAL A 57 -14.161 1.117 2.622 1.00 0.00 C ATOM 899 C VAL A 57 -15.520 1.297 3.263 1.00 0.00 C ATOM 900 O VAL A 57 -16.314 0.354 3.364 1.00 0.00 O ATOM 901 CB VAL A 57 -13.078 0.971 3.724 1.00 0.00 C ATOM 902 CG1 VAL A 57 -13.427 -0.141 4.705 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.727 0.697 3.100 1.00 0.00 C ATOM 0 H VAL A 57 -13.083 2.819 2.026 1.00 0.00 H new ATOM 0 HA VAL A 57 -14.157 0.208 2.020 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.039 1.911 4.275 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.647 -0.215 5.463 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -14.380 0.083 5.185 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -13.504 -1.087 4.170 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.977 0.597 3.885 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.773 -0.226 2.523 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.456 1.523 2.442 1.00 0.00 H new ATOM 913 N GLN A 58 -15.797 2.518 3.636 1.00 0.00 N ATOM 914 CA GLN A 58 -17.037 2.868 4.253 1.00 0.00 C ATOM 915 C GLN A 58 -18.238 2.627 3.360 1.00 0.00 C ATOM 916 O GLN A 58 -19.258 2.230 3.844 1.00 0.00 O ATOM 917 CB GLN A 58 -16.999 4.285 4.778 1.00 0.00 C ATOM 918 CG GLN A 58 -16.212 4.437 6.073 1.00 0.00 C ATOM 919 CD GLN A 58 -16.850 3.684 7.221 1.00 0.00 C ATOM 920 OE1 GLN A 58 -16.497 2.435 7.385 1.00 0.00 O flip ATOM 921 NE2 GLN A 58 -17.681 4.230 7.943 1.00 0.00 N flip ATOM 0 H GLN A 58 -15.157 3.303 3.516 1.00 0.00 H new ATOM 0 HA GLN A 58 -17.164 2.196 5.102 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -16.561 4.933 4.019 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -18.020 4.630 4.941 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.195 4.074 5.923 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -16.139 5.494 6.330 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -17.931 5.206 7.785 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -18.121 3.707 8.701 1.00 0.00 H new