USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 435 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 27 HIS : no HE2:sc= -0.214 K(o=-1.2,f=-2.7) USER MOD Set 1.2: A 38 LYS NZ :NH3+ -119:sc=-0.000336 (180deg=-0.22) USER MOD Set 1.3: A 42 MET CE :methyl 160:sc= -1.03 (180deg=-1.12) USER MOD Set 2.1: A 16 CYS SG : rot -26:sc= -3.72! USER MOD Set 2.2: A 17 SER OG : rot 85:sc= 0.56 USER MOD Single : A 10 SER OG : rot -34:sc= 1.14 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.15) USER MOD Single : A 24 LYS NZ :NH3+ -110:sc= -1.4 (180deg=-1.54) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0538 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.401 F(o=-1.6,f=-0.4) USER MOD Single : A 45 ASN :FLIP amide:sc= -1.55 F(o=-2.3,f=-1.5) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -109:sc= -2.08! (180deg=-4.63!) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.306 F(o=-2,f=-0.31) USER MOD Single : A 54 TYR OH : rot -33:sc= 0.0867 USER MOD Single : A 56 LYS NZ :NH3+ -147:sc= -1.21 (180deg=-2.86!) USER MOD Single : A 57 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0626) USER MOD Single : A 60 LYS NZ :NH3+ -138:sc= -2.1 (180deg=-4.08!) USER MOD Single : A 62 LYS NZ :NH3+ 161:sc= -0.0585 (180deg=-0.604) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 -0.127 0.973 -1.438 1.00 0.00 N ATOM 86 CA PRO A 8 -0.273 1.871 -0.253 1.00 0.00 C ATOM 87 C PRO A 8 0.446 3.226 -0.498 1.00 0.00 C ATOM 88 O PRO A 8 1.202 3.302 -1.444 1.00 0.00 O ATOM 89 CB PRO A 8 0.312 1.012 0.879 1.00 0.00 C ATOM 90 CG PRO A 8 1.398 0.129 0.209 1.00 0.00 C ATOM 91 CD PRO A 8 1.012 0.017 -1.280 1.00 0.00 C ATOM 0 HA PRO A 8 -1.292 2.182 -0.021 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.742 1.635 1.663 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.459 0.399 1.346 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.386 0.576 0.321 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.439 -0.856 0.674 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.847 0.282 -1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.717 -1.000 -1.539 1.00 0.00 H new ATOM 99 N PRO A 9 0.211 4.231 0.337 1.00 0.00 N ATOM 100 CA PRO A 9 0.515 5.673 0.095 1.00 0.00 C ATOM 101 C PRO A 9 1.265 6.057 -1.200 1.00 0.00 C ATOM 102 O PRO A 9 2.343 5.572 -1.485 1.00 0.00 O ATOM 103 CB PRO A 9 1.226 6.024 1.395 1.00 0.00 C ATOM 104 CG PRO A 9 0.384 5.249 2.476 1.00 0.00 C ATOM 105 CD PRO A 9 -0.378 4.126 1.703 1.00 0.00 C ATOM 0 HA PRO A 9 -0.381 6.255 -0.118 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.267 5.701 1.386 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.227 7.099 1.578 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.031 4.824 3.244 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.313 5.918 2.981 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.212 3.143 2.144 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.455 4.295 1.696 1.00 0.00 H new ATOM 113 N SER A 10 0.647 6.950 -1.936 1.00 0.00 N ATOM 114 CA SER A 10 1.223 7.429 -3.236 1.00 0.00 C ATOM 115 C SER A 10 1.956 8.791 -3.166 1.00 0.00 C ATOM 116 O SER A 10 2.277 9.321 -4.212 1.00 0.00 O ATOM 117 CB SER A 10 0.031 7.481 -4.233 1.00 0.00 C ATOM 118 OG SER A 10 0.587 7.766 -5.509 1.00 0.00 O ATOM 0 H SER A 10 -0.247 7.375 -1.688 1.00 0.00 H new ATOM 0 HA SER A 10 2.008 6.741 -3.549 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.506 6.532 -4.246 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.686 8.249 -3.942 1.00 0.00 H new ATOM 0 HG SER A 10 1.364 8.354 -5.403 1.00 0.00 H new ATOM 124 N ALA A 11 2.184 9.284 -1.966 1.00 0.00 N ATOM 125 CA ALA A 11 2.879 10.594 -1.660 1.00 0.00 C ATOM 126 C ALA A 11 1.744 11.540 -1.249 1.00 0.00 C ATOM 127 O ALA A 11 1.766 12.245 -0.256 1.00 0.00 O ATOM 128 CB ALA A 11 3.602 11.183 -2.884 1.00 0.00 C ATOM 0 H ALA A 11 1.894 8.793 -1.121 1.00 0.00 H new ATOM 0 HA ALA A 11 3.643 10.453 -0.896 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.082 12.121 -2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.357 10.479 -3.234 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.880 11.367 -3.680 1.00 0.00 H new ATOM 134 N PHE A 12 0.763 11.470 -2.107 1.00 0.00 N ATOM 135 CA PHE A 12 -0.505 12.224 -2.039 1.00 0.00 C ATOM 136 C PHE A 12 -1.243 11.833 -0.752 1.00 0.00 C ATOM 137 O PHE A 12 -2.163 12.509 -0.340 1.00 0.00 O ATOM 138 CB PHE A 12 -1.284 11.837 -3.299 1.00 0.00 C ATOM 139 CG PHE A 12 -2.760 12.205 -3.178 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.131 13.535 -3.170 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.727 11.232 -3.090 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.457 13.881 -3.074 1.00 0.00 C ATOM 143 CE2 PHE A 12 -5.048 11.573 -2.995 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.418 12.904 -2.987 1.00 0.00 C ATOM 0 H PHE A 12 0.808 10.860 -2.923 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.366 13.305 -2.007 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.852 12.340 -4.164 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.188 10.765 -3.473 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.377 14.305 -3.239 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.441 10.190 -3.096 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.744 14.922 -3.067 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.801 10.802 -2.926 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.461 13.175 -2.912 1.00 0.00 H new ATOM 154 N PHE A 13 -0.804 10.754 -0.152 1.00 0.00 N ATOM 155 CA PHE A 13 -1.450 10.275 1.094 1.00 0.00 C ATOM 156 C PHE A 13 -0.987 11.134 2.281 1.00 0.00 C ATOM 157 O PHE A 13 -1.812 11.683 2.981 1.00 0.00 O ATOM 158 CB PHE A 13 -1.067 8.804 1.287 1.00 0.00 C ATOM 159 CG PHE A 13 -2.122 8.124 2.176 1.00 0.00 C ATOM 160 CD1 PHE A 13 -2.258 8.464 3.509 1.00 0.00 C ATOM 161 CD2 PHE A 13 -2.961 7.162 1.639 1.00 0.00 C ATOM 162 CE1 PHE A 13 -3.216 7.854 4.292 1.00 0.00 C ATOM 163 CE2 PHE A 13 -3.919 6.552 2.422 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.047 6.898 3.749 1.00 0.00 C ATOM 0 H PHE A 13 -0.022 10.187 -0.479 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.535 10.361 1.030 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.007 8.301 0.322 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.082 8.729 1.747 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.610 9.212 3.940 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.865 6.887 0.599 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.315 8.126 5.332 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.569 5.803 1.994 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.797 6.421 4.363 1.00 0.00 H new ATOM 174 N LEU A 14 0.303 11.237 2.485 1.00 0.00 N ATOM 175 CA LEU A 14 0.852 12.054 3.617 1.00 0.00 C ATOM 176 C LEU A 14 0.114 13.403 3.635 1.00 0.00 C ATOM 177 O LEU A 14 -0.410 13.872 4.626 1.00 0.00 O ATOM 178 CB LEU A 14 2.373 12.300 3.416 1.00 0.00 C ATOM 179 CG LEU A 14 3.296 11.033 3.277 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.944 9.883 4.253 1.00 0.00 C ATOM 181 CD2 LEU A 14 3.403 10.518 1.824 1.00 0.00 C ATOM 0 H LEU A 14 1.011 10.784 1.908 1.00 0.00 H new ATOM 0 HA LEU A 14 0.708 11.524 4.559 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.501 12.910 2.522 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.734 12.890 4.259 1.00 0.00 H new ATOM 0 HG LEU A 14 4.282 11.392 3.571 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.626 9.048 4.093 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.037 10.236 5.280 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.920 9.554 4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.053 9.643 1.795 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.412 10.246 1.461 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.820 11.301 1.190 1.00 0.00 H new ATOM 193 N PHE A 15 0.118 13.961 2.461 1.00 0.00 N ATOM 194 CA PHE A 15 -0.525 15.266 2.186 1.00 0.00 C ATOM 195 C PHE A 15 -2.061 15.215 2.454 1.00 0.00 C ATOM 196 O PHE A 15 -2.575 16.026 3.204 1.00 0.00 O ATOM 197 CB PHE A 15 -0.101 15.543 0.735 1.00 0.00 C ATOM 198 CG PHE A 15 -0.998 16.504 -0.029 1.00 0.00 C ATOM 199 CD1 PHE A 15 -0.982 17.874 0.161 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.841 15.948 -0.962 1.00 0.00 C ATOM 201 CE1 PHE A 15 -1.822 18.666 -0.603 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.663 16.737 -1.706 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.662 18.091 -1.538 1.00 0.00 C ATOM 0 H PHE A 15 0.563 13.542 1.644 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.219 16.083 2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.913 15.943 0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.067 14.596 0.196 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.325 18.319 0.894 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.851 14.878 -1.105 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.821 19.738 -0.468 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.321 16.288 -2.435 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.315 18.711 -2.134 1.00 0.00 H new ATOM 213 N CYS A 16 -2.751 14.278 1.844 1.00 0.00 N ATOM 214 CA CYS A 16 -4.242 14.146 2.043 1.00 0.00 C ATOM 215 C CYS A 16 -4.593 14.060 3.538 1.00 0.00 C ATOM 216 O CYS A 16 -5.546 14.663 3.988 1.00 0.00 O ATOM 217 CB CYS A 16 -4.795 12.873 1.367 1.00 0.00 C ATOM 218 SG CYS A 16 -4.370 11.274 2.101 1.00 0.00 S ATOM 0 H CYS A 16 -2.345 13.590 1.210 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.690 15.032 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.882 12.952 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.453 12.868 0.332 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.250 11.380 2.752 1.00 0.00 H new ATOM 223 N SER A 17 -3.808 13.304 4.269 1.00 0.00 N ATOM 224 CA SER A 17 -4.048 13.141 5.733 1.00 0.00 C ATOM 225 C SER A 17 -4.041 14.522 6.402 1.00 0.00 C ATOM 226 O SER A 17 -4.869 14.827 7.240 1.00 0.00 O ATOM 227 CB SER A 17 -2.939 12.258 6.329 1.00 0.00 C ATOM 228 OG SER A 17 -3.010 11.054 5.579 1.00 0.00 O ATOM 0 H SER A 17 -3.005 12.790 3.908 1.00 0.00 H new ATOM 0 HA SER A 17 -5.014 12.667 5.905 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.961 12.729 6.234 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.103 12.076 7.391 1.00 0.00 H new ATOM 0 HG SER A 17 -2.485 11.149 4.757 1.00 0.00 H new ATOM 234 N GLU A 18 -3.080 15.305 5.981 1.00 0.00 N ATOM 235 CA GLU A 18 -2.888 16.691 6.498 1.00 0.00 C ATOM 236 C GLU A 18 -3.963 17.662 5.965 1.00 0.00 C ATOM 237 O GLU A 18 -4.069 18.786 6.416 1.00 0.00 O ATOM 238 CB GLU A 18 -1.484 17.147 6.069 1.00 0.00 C ATOM 239 CG GLU A 18 -1.144 18.522 6.667 1.00 0.00 C ATOM 240 CD GLU A 18 0.308 18.899 6.302 1.00 0.00 C ATOM 241 OE1 GLU A 18 1.191 18.198 6.775 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.456 19.863 5.567 1.00 0.00 O ATOM 0 H GLU A 18 -2.398 15.028 5.275 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.987 16.695 7.584 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.745 16.413 6.392 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.430 17.196 4.981 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.833 19.276 6.287 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.263 18.499 7.750 1.00 0.00 H new ATOM 249 N TYR A 19 -4.734 17.189 5.025 1.00 0.00 N ATOM 250 CA TYR A 19 -5.814 18.016 4.407 1.00 0.00 C ATOM 251 C TYR A 19 -7.181 17.790 5.002 1.00 0.00 C ATOM 252 O TYR A 19 -7.871 18.745 5.287 1.00 0.00 O ATOM 253 CB TYR A 19 -5.883 17.711 2.914 1.00 0.00 C ATOM 254 CG TYR A 19 -5.181 18.826 2.166 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.862 19.095 2.439 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.849 19.567 1.221 1.00 0.00 C ATOM 257 CE1 TYR A 19 -3.210 20.100 1.776 1.00 0.00 C ATOM 258 CE2 TYR A 19 -5.202 20.572 0.555 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.872 20.853 0.825 1.00 0.00 C ATOM 260 OH TYR A 19 -3.217 21.865 0.154 1.00 0.00 O ATOM 0 H TYR A 19 -4.660 16.243 4.650 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.551 19.055 4.603 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.409 16.753 2.700 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.921 17.632 2.590 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.337 18.511 3.180 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.886 19.356 1.004 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.173 20.305 1.997 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.732 21.151 -0.187 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.833 22.290 -0.479 1.00 0.00 H new ATOM 270 N ARG A 20 -7.519 16.540 5.154 1.00 0.00 N ATOM 271 CA ARG A 20 -8.836 16.122 5.719 1.00 0.00 C ATOM 272 C ARG A 20 -9.584 17.223 6.502 1.00 0.00 C ATOM 273 O ARG A 20 -10.583 17.700 6.015 1.00 0.00 O ATOM 274 CB ARG A 20 -8.594 14.894 6.612 1.00 0.00 C ATOM 275 CG ARG A 20 -8.392 13.619 5.762 1.00 0.00 C ATOM 276 CD ARG A 20 -8.452 12.413 6.718 1.00 0.00 C ATOM 277 NE ARG A 20 -7.391 12.585 7.759 1.00 0.00 N ATOM 278 CZ ARG A 20 -6.577 11.619 8.093 1.00 0.00 C ATOM 279 NH1 ARG A 20 -6.240 10.699 7.228 1.00 0.00 N ATOM 280 NH2 ARG A 20 -6.123 11.613 9.314 1.00 0.00 N ATOM 0 H ARG A 20 -6.913 15.760 4.900 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.493 15.892 4.880 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.716 15.062 7.236 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.441 14.756 7.284 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.165 13.541 4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.433 13.651 5.244 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.435 12.347 7.185 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.297 11.485 6.168 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.300 13.488 8.224 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.613 10.730 6.279 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.604 9.950 7.502 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.406 12.344 9.967 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.485 10.877 9.617 1.00 0.00 H new ATOM 294 N PRO A 21 -9.112 17.633 7.658 1.00 0.00 N ATOM 295 CA PRO A 21 -9.891 18.499 8.595 1.00 0.00 C ATOM 296 C PRO A 21 -10.144 19.930 8.064 1.00 0.00 C ATOM 297 O PRO A 21 -11.007 20.639 8.546 1.00 0.00 O ATOM 298 CB PRO A 21 -9.051 18.472 9.854 1.00 0.00 C ATOM 299 CG PRO A 21 -7.620 18.435 9.278 1.00 0.00 C ATOM 300 CD PRO A 21 -7.758 17.336 8.218 1.00 0.00 C ATOM 0 HA PRO A 21 -10.907 18.134 8.749 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.219 19.351 10.476 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.266 17.599 10.471 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.325 19.391 8.845 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.877 18.186 10.036 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.978 17.397 7.459 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.703 16.338 8.652 1.00 0.00 H new ATOM 308 N LYS A 22 -9.373 20.285 7.075 1.00 0.00 N ATOM 309 CA LYS A 22 -9.428 21.623 6.412 1.00 0.00 C ATOM 310 C LYS A 22 -10.223 21.526 5.102 1.00 0.00 C ATOM 311 O LYS A 22 -10.772 22.496 4.625 1.00 0.00 O ATOM 312 CB LYS A 22 -7.980 22.053 6.137 1.00 0.00 C ATOM 313 CG LYS A 22 -7.891 23.537 5.758 1.00 0.00 C ATOM 314 CD LYS A 22 -6.471 23.844 5.232 1.00 0.00 C ATOM 315 CE LYS A 22 -6.245 25.370 5.172 1.00 0.00 C ATOM 316 NZ LYS A 22 -7.311 26.040 4.371 1.00 0.00 N ATOM 0 H LYS A 22 -8.667 19.666 6.677 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.927 22.355 7.047 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.371 21.866 7.021 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.567 21.446 5.331 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.633 23.775 4.996 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.113 24.160 6.625 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.727 23.384 5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.340 23.410 4.241 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.234 25.779 6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.270 25.579 4.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.017 27.012 4.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.466 25.512 3.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.194 26.064 4.920 1.00 0.00 H new ATOM 330 N ILE A 23 -10.272 20.336 4.568 1.00 0.00 N ATOM 331 CA ILE A 23 -10.990 20.073 3.293 1.00 0.00 C ATOM 332 C ILE A 23 -12.460 19.959 3.691 1.00 0.00 C ATOM 333 O ILE A 23 -13.361 20.484 3.077 1.00 0.00 O ATOM 334 CB ILE A 23 -10.343 18.758 2.719 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.727 19.003 1.325 1.00 0.00 C ATOM 336 CG2 ILE A 23 -11.302 17.561 2.682 1.00 0.00 C ATOM 337 CD1 ILE A 23 -10.820 19.315 0.295 1.00 0.00 C ATOM 0 H ILE A 23 -9.830 19.513 4.977 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.919 20.832 2.513 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.551 18.492 3.419 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.021 19.832 1.375 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.165 18.123 1.011 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -10.784 16.693 2.275 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.645 17.338 3.692 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -12.159 17.801 2.053 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.363 19.484 -0.680 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.511 18.474 0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.364 20.209 0.601 1.00 0.00 H new ATOM 349 N LYS A 24 -12.586 19.242 4.761 1.00 0.00 N ATOM 350 CA LYS A 24 -13.843 18.909 5.461 1.00 0.00 C ATOM 351 C LYS A 24 -14.469 20.197 6.009 1.00 0.00 C ATOM 352 O LYS A 24 -15.655 20.430 5.867 1.00 0.00 O ATOM 353 CB LYS A 24 -13.455 17.950 6.580 1.00 0.00 C ATOM 354 CG LYS A 24 -14.686 17.336 7.286 1.00 0.00 C ATOM 355 CD LYS A 24 -14.950 15.893 6.778 1.00 0.00 C ATOM 356 CE LYS A 24 -15.170 15.857 5.252 1.00 0.00 C ATOM 357 NZ LYS A 24 -16.373 16.655 4.884 1.00 0.00 N ATOM 0 H LYS A 24 -11.774 18.833 5.222 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.582 18.447 4.807 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.838 17.150 6.171 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.846 18.479 7.313 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.524 17.323 8.364 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.563 17.957 7.103 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -14.106 15.255 7.039 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.826 15.484 7.282 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.292 16.253 4.742 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -15.293 14.826 4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -17.130 16.016 4.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.698 17.195 5.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.132 17.312 4.115 1.00 0.00 H new ATOM 371 N GLY A 25 -13.616 20.983 6.619 1.00 0.00 N ATOM 372 CA GLY A 25 -14.035 22.276 7.227 1.00 0.00 C ATOM 373 C GLY A 25 -14.636 23.229 6.199 1.00 0.00 C ATOM 374 O GLY A 25 -15.587 23.938 6.469 1.00 0.00 O ATOM 0 H GLY A 25 -12.623 20.773 6.721 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.765 22.086 8.014 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.174 22.749 7.699 1.00 0.00 H new ATOM 378 N GLU A 26 -14.042 23.200 5.041 1.00 0.00 N ATOM 379 CA GLU A 26 -14.475 24.059 3.906 1.00 0.00 C ATOM 380 C GLU A 26 -15.654 23.492 3.106 1.00 0.00 C ATOM 381 O GLU A 26 -16.616 24.186 2.847 1.00 0.00 O ATOM 382 CB GLU A 26 -13.258 24.243 2.994 1.00 0.00 C ATOM 383 CG GLU A 26 -12.121 24.920 3.787 1.00 0.00 C ATOM 384 CD GLU A 26 -12.420 26.416 3.996 1.00 0.00 C ATOM 385 OE1 GLU A 26 -12.468 27.107 2.991 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.584 26.780 5.148 1.00 0.00 O ATOM 0 H GLU A 26 -13.248 22.596 4.828 1.00 0.00 H new ATOM 0 HA GLU A 26 -14.837 25.004 4.311 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.926 23.277 2.613 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -13.526 24.851 2.130 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.002 24.429 4.753 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.178 24.804 3.252 1.00 0.00 H new ATOM 393 N HIS A 27 -15.528 22.243 2.745 1.00 0.00 N ATOM 394 CA HIS A 27 -16.565 21.525 1.951 1.00 0.00 C ATOM 395 C HIS A 27 -17.027 20.262 2.706 1.00 0.00 C ATOM 396 O HIS A 27 -16.614 19.167 2.389 1.00 0.00 O ATOM 397 CB HIS A 27 -15.937 21.159 0.580 1.00 0.00 C ATOM 398 CG HIS A 27 -14.985 22.279 0.140 1.00 0.00 C ATOM 399 ND1 HIS A 27 -15.327 23.441 -0.306 1.00 0.00 N ATOM 400 CD2 HIS A 27 -13.600 22.296 0.132 1.00 0.00 C ATOM 401 CE1 HIS A 27 -14.262 24.131 -0.571 1.00 0.00 C ATOM 402 NE2 HIS A 27 -13.166 23.461 -0.314 1.00 0.00 N ATOM 0 H HIS A 27 -14.717 21.671 2.978 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.443 22.153 1.799 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.396 20.216 0.656 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.720 21.019 -0.165 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -16.286 23.766 -0.431 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.968 21.478 0.444 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.277 25.139 -0.958 1.00 0.00 H new ATOM 410 N PRO A 28 -17.869 20.429 3.695 1.00 0.00 N ATOM 411 CA PRO A 28 -18.608 19.293 4.316 1.00 0.00 C ATOM 412 C PRO A 28 -19.827 18.906 3.446 1.00 0.00 C ATOM 413 O PRO A 28 -20.907 18.664 3.954 1.00 0.00 O ATOM 414 CB PRO A 28 -18.952 19.847 5.697 1.00 0.00 C ATOM 415 CG PRO A 28 -19.273 21.337 5.372 1.00 0.00 C ATOM 416 CD PRO A 28 -18.187 21.731 4.338 1.00 0.00 C ATOM 0 HA PRO A 28 -18.054 18.357 4.396 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.804 19.333 6.143 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.120 19.751 6.395 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.276 21.450 4.961 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.222 21.961 6.264 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.558 22.460 3.617 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.312 22.172 4.816 1.00 0.00 H new ATOM 424 N GLY A 29 -19.593 18.864 2.155 1.00 0.00 N ATOM 425 CA GLY A 29 -20.646 18.510 1.162 1.00 0.00 C ATOM 426 C GLY A 29 -20.155 17.545 0.064 1.00 0.00 C ATOM 427 O GLY A 29 -20.943 17.140 -0.770 1.00 0.00 O ATOM 0 H GLY A 29 -18.684 19.068 1.741 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.489 18.056 1.684 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -21.015 19.423 0.694 1.00 0.00 H new ATOM 431 N LEU A 30 -18.888 17.200 0.081 1.00 0.00 N ATOM 432 CA LEU A 30 -18.311 16.277 -0.937 1.00 0.00 C ATOM 433 C LEU A 30 -18.191 14.815 -0.475 1.00 0.00 C ATOM 434 O LEU A 30 -18.454 14.490 0.666 1.00 0.00 O ATOM 435 CB LEU A 30 -16.913 16.821 -1.341 1.00 0.00 C ATOM 436 CG LEU A 30 -16.138 17.505 -0.184 1.00 0.00 C ATOM 437 CD1 LEU A 30 -16.105 16.673 1.139 1.00 0.00 C ATOM 438 CD2 LEU A 30 -14.726 17.901 -0.675 1.00 0.00 C ATOM 0 H LEU A 30 -18.219 17.530 0.776 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.000 16.255 -1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.313 15.997 -1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -17.035 17.536 -2.154 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.685 18.407 0.089 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -15.545 17.219 1.898 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -17.124 16.506 1.489 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -15.623 15.713 0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -14.180 18.382 0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -14.188 17.008 -0.995 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -14.813 18.592 -1.513 1.00 0.00 H new ATOM 450 N SER A 31 -17.789 13.991 -1.413 1.00 0.00 N ATOM 451 CA SER A 31 -17.605 12.527 -1.197 1.00 0.00 C ATOM 452 C SER A 31 -16.141 12.134 -1.366 1.00 0.00 C ATOM 453 O SER A 31 -15.293 12.960 -1.623 1.00 0.00 O ATOM 454 CB SER A 31 -18.446 11.755 -2.217 1.00 0.00 C ATOM 455 OG SER A 31 -17.912 12.135 -3.480 1.00 0.00 O ATOM 0 H SER A 31 -17.572 14.293 -2.363 1.00 0.00 H new ATOM 0 HA SER A 31 -17.921 12.285 -0.182 1.00 0.00 H new ATOM 0 HB2 SER A 31 -18.369 10.679 -2.061 1.00 0.00 H new ATOM 0 HB3 SER A 31 -19.502 12.014 -2.138 1.00 0.00 H new ATOM 0 HG SER A 31 -18.402 11.676 -4.194 1.00 0.00 H new ATOM 461 N ILE A 32 -15.891 10.858 -1.225 1.00 0.00 N ATOM 462 CA ILE A 32 -14.507 10.316 -1.368 1.00 0.00 C ATOM 463 C ILE A 32 -14.024 10.433 -2.825 1.00 0.00 C ATOM 464 O ILE A 32 -12.893 10.127 -3.142 1.00 0.00 O ATOM 465 CB ILE A 32 -14.541 8.853 -0.913 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.134 8.182 -0.962 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.521 8.036 -1.804 1.00 0.00 C ATOM 468 CD1 ILE A 32 -12.085 8.967 -0.134 1.00 0.00 C ATOM 0 H ILE A 32 -16.601 10.157 -1.013 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.806 10.885 -0.757 1.00 0.00 H new ATOM 0 HB ILE A 32 -14.880 8.854 0.123 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.206 7.163 -0.583 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -12.801 8.114 -1.998 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -15.536 6.998 -1.471 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.523 8.458 -1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -15.191 8.079 -2.842 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.121 8.463 -0.197 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -11.992 9.979 -0.529 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -12.403 9.012 0.908 1.00 0.00 H new ATOM 480 N GLY A 33 -14.922 10.882 -3.656 1.00 0.00 N ATOM 481 CA GLY A 33 -14.616 11.056 -5.113 1.00 0.00 C ATOM 482 C GLY A 33 -14.409 12.532 -5.463 1.00 0.00 C ATOM 483 O GLY A 33 -13.955 12.862 -6.540 1.00 0.00 O ATOM 0 H GLY A 33 -15.871 11.141 -3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.721 10.490 -5.369 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.432 10.649 -5.710 1.00 0.00 H new ATOM 487 N ASP A 34 -14.734 13.371 -4.518 1.00 0.00 N ATOM 488 CA ASP A 34 -14.605 14.844 -4.688 1.00 0.00 C ATOM 489 C ASP A 34 -13.404 15.283 -3.888 1.00 0.00 C ATOM 490 O ASP A 34 -12.566 16.013 -4.370 1.00 0.00 O ATOM 491 CB ASP A 34 -15.902 15.482 -4.183 1.00 0.00 C ATOM 492 CG ASP A 34 -17.039 15.313 -5.207 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.339 14.168 -5.509 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.544 16.339 -5.630 1.00 0.00 O ATOM 0 H ASP A 34 -15.095 13.086 -3.608 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.459 15.144 -5.726 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.191 15.026 -3.236 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.738 16.542 -3.989 1.00 0.00 H new ATOM 499 N VAL A 35 -13.351 14.816 -2.678 1.00 0.00 N ATOM 500 CA VAL A 35 -12.224 15.144 -1.761 1.00 0.00 C ATOM 501 C VAL A 35 -10.959 14.645 -2.447 1.00 0.00 C ATOM 502 O VAL A 35 -9.907 15.242 -2.389 1.00 0.00 O ATOM 503 CB VAL A 35 -12.443 14.395 -0.434 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.231 14.559 0.487 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.660 14.921 0.305 1.00 0.00 C ATOM 0 H VAL A 35 -14.059 14.204 -2.273 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.153 16.211 -1.550 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.591 13.345 -0.687 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.407 14.022 1.419 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.345 14.155 -0.003 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.077 15.617 0.701 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.786 14.370 1.237 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.523 15.980 0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.547 14.791 -0.315 1.00 0.00 H new ATOM 515 N ALA A 36 -11.148 13.537 -3.105 1.00 0.00 N ATOM 516 CA ALA A 36 -10.054 12.868 -3.827 1.00 0.00 C ATOM 517 C ALA A 36 -9.739 13.482 -5.177 1.00 0.00 C ATOM 518 O ALA A 36 -8.574 13.657 -5.476 1.00 0.00 O ATOM 519 CB ALA A 36 -10.449 11.416 -3.990 1.00 0.00 C ATOM 0 H ALA A 36 -12.047 13.060 -3.169 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.140 12.982 -3.245 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.662 10.882 -4.523 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.592 10.965 -3.008 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.378 11.353 -4.557 1.00 0.00 H new ATOM 525 N LYS A 37 -10.736 13.801 -5.963 1.00 0.00 N ATOM 526 CA LYS A 37 -10.381 14.400 -7.283 1.00 0.00 C ATOM 527 C LYS A 37 -9.997 15.882 -7.159 1.00 0.00 C ATOM 528 O LYS A 37 -9.284 16.394 -8.002 1.00 0.00 O ATOM 529 CB LYS A 37 -11.594 14.200 -8.244 1.00 0.00 C ATOM 530 CG LYS A 37 -12.648 15.351 -8.211 1.00 0.00 C ATOM 531 CD LYS A 37 -12.289 16.487 -9.225 1.00 0.00 C ATOM 532 CE LYS A 37 -12.360 15.971 -10.681 1.00 0.00 C ATOM 533 NZ LYS A 37 -11.900 17.035 -11.617 1.00 0.00 N ATOM 0 H LYS A 37 -11.729 13.681 -5.764 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.500 13.899 -7.685 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.220 14.097 -9.263 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.091 13.263 -7.990 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.634 14.950 -8.447 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.705 15.765 -7.204 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.976 17.324 -9.098 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.287 16.862 -9.017 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.738 15.083 -10.792 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.382 15.678 -10.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.950 16.683 -12.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.510 17.871 -11.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.918 17.295 -11.392 1.00 0.00 H new ATOM 547 N LYS A 38 -10.459 16.526 -6.112 1.00 0.00 N ATOM 548 CA LYS A 38 -10.160 17.964 -5.895 1.00 0.00 C ATOM 549 C LYS A 38 -8.799 18.087 -5.212 1.00 0.00 C ATOM 550 O LYS A 38 -7.935 18.770 -5.721 1.00 0.00 O ATOM 551 CB LYS A 38 -11.287 18.551 -5.018 1.00 0.00 C ATOM 552 CG LYS A 38 -11.096 20.060 -4.794 1.00 0.00 C ATOM 553 CD LYS A 38 -12.371 20.629 -4.129 1.00 0.00 C ATOM 554 CE LYS A 38 -12.202 22.145 -3.890 1.00 0.00 C ATOM 555 NZ LYS A 38 -11.150 22.390 -2.865 1.00 0.00 N ATOM 0 H LYS A 38 -11.041 16.101 -5.390 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.116 18.514 -6.835 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.251 18.372 -5.494 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.306 18.038 -4.056 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.227 20.241 -4.161 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.909 20.562 -5.743 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.237 20.446 -4.765 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.557 20.121 -3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.933 22.640 -4.823 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.148 22.576 -3.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.567 22.884 -2.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.752 21.482 -2.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.395 22.975 -3.276 1.00 0.00 H new ATOM 569 N LEU A 39 -8.609 17.426 -4.097 1.00 0.00 N ATOM 570 CA LEU A 39 -7.291 17.531 -3.409 1.00 0.00 C ATOM 571 C LEU A 39 -6.260 16.716 -4.232 1.00 0.00 C ATOM 572 O LEU A 39 -5.082 17.016 -4.196 1.00 0.00 O ATOM 573 CB LEU A 39 -7.569 17.046 -1.918 1.00 0.00 C ATOM 574 CG LEU A 39 -6.805 15.792 -1.501 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.443 16.231 -0.998 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.488 15.091 -0.311 1.00 0.00 C ATOM 0 H LEU A 39 -9.299 16.828 -3.641 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.855 18.528 -3.347 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -7.313 17.855 -1.234 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.637 16.859 -1.805 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.758 15.117 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.869 15.357 -0.691 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.912 16.752 -1.794 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.568 16.900 -0.147 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.920 14.202 -0.038 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.527 15.772 0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.501 14.803 -0.591 1.00 0.00 H new ATOM 588 N GLY A 40 -6.715 15.726 -4.968 1.00 0.00 N ATOM 589 CA GLY A 40 -5.781 14.894 -5.799 1.00 0.00 C ATOM 590 C GLY A 40 -5.196 15.809 -6.859 1.00 0.00 C ATOM 591 O GLY A 40 -4.025 15.768 -7.170 1.00 0.00 O ATOM 0 H GLY A 40 -7.697 15.457 -5.029 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.992 14.466 -5.181 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.312 14.061 -6.259 1.00 0.00 H new ATOM 595 N GLU A 41 -6.057 16.634 -7.383 1.00 0.00 N ATOM 596 CA GLU A 41 -5.644 17.594 -8.427 1.00 0.00 C ATOM 597 C GLU A 41 -4.597 18.516 -7.830 1.00 0.00 C ATOM 598 O GLU A 41 -3.526 18.649 -8.385 1.00 0.00 O ATOM 599 CB GLU A 41 -6.902 18.320 -8.854 1.00 0.00 C ATOM 600 CG GLU A 41 -6.629 19.725 -9.405 1.00 0.00 C ATOM 601 CD GLU A 41 -7.945 20.360 -9.882 1.00 0.00 C ATOM 602 OE1 GLU A 41 -8.809 20.533 -9.036 1.00 0.00 O ATOM 603 OE2 GLU A 41 -8.017 20.635 -11.067 1.00 0.00 O ATOM 0 H GLU A 41 -7.043 16.680 -7.124 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.194 17.126 -9.303 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.413 17.731 -9.615 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.578 18.395 -8.002 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.173 20.346 -8.634 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.920 19.671 -10.231 1.00 0.00 H new ATOM 610 N MET A 42 -4.943 19.118 -6.714 1.00 0.00 N ATOM 611 CA MET A 42 -3.994 20.048 -6.040 1.00 0.00 C ATOM 612 C MET A 42 -2.618 19.422 -5.972 1.00 0.00 C ATOM 613 O MET A 42 -1.632 20.032 -6.318 1.00 0.00 O ATOM 614 CB MET A 42 -4.507 20.348 -4.655 1.00 0.00 C ATOM 615 CG MET A 42 -5.807 21.164 -4.819 1.00 0.00 C ATOM 616 SD MET A 42 -6.407 22.122 -3.404 1.00 0.00 S ATOM 617 CE MET A 42 -8.075 21.425 -3.319 1.00 0.00 C ATOM 0 H MET A 42 -5.842 19.002 -6.246 1.00 0.00 H new ATOM 0 HA MET A 42 -3.919 20.976 -6.606 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.698 19.425 -4.107 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.768 20.911 -4.084 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.663 21.854 -5.650 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.598 20.473 -5.112 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.493 21.603 -2.328 1.00 0.00 H new ATOM 0 HE2 MET A 42 -8.706 21.900 -4.070 1.00 0.00 H new ATOM 0 HE3 MET A 42 -8.031 20.352 -3.507 1.00 0.00 H new ATOM 627 N TRP A 43 -2.617 18.204 -5.511 1.00 0.00 N ATOM 628 CA TRP A 43 -1.369 17.424 -5.386 1.00 0.00 C ATOM 629 C TRP A 43 -0.656 17.372 -6.725 1.00 0.00 C ATOM 630 O TRP A 43 0.515 17.693 -6.811 1.00 0.00 O ATOM 631 CB TRP A 43 -1.753 16.052 -4.925 1.00 0.00 C ATOM 632 CG TRP A 43 -0.534 15.161 -4.945 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.278 14.246 -5.894 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.454 15.173 -4.046 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.874 13.749 -5.507 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.405 14.238 -4.398 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.603 15.938 -2.900 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.520 14.072 -3.589 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.716 15.770 -2.085 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.679 14.832 -2.433 1.00 0.00 C ATOM 0 H TRP A 43 -3.456 17.709 -5.209 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.684 17.882 -4.672 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.169 16.097 -3.918 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.528 15.642 -5.572 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.871 13.985 -6.758 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.341 13.015 -6.040 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.149 16.668 -2.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.272 13.346 -3.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.831 16.363 -1.190 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.549 14.692 -1.809 1.00 0.00 H new ATOM 651 N ASN A 44 -1.402 16.975 -7.724 1.00 0.00 N ATOM 652 CA ASN A 44 -0.799 16.882 -9.085 1.00 0.00 C ATOM 653 C ASN A 44 -0.153 18.223 -9.481 1.00 0.00 C ATOM 654 O ASN A 44 0.748 18.247 -10.298 1.00 0.00 O ATOM 655 CB ASN A 44 -1.892 16.468 -10.120 1.00 0.00 C ATOM 656 CG ASN A 44 -2.444 15.087 -9.723 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.734 14.889 -9.703 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.703 14.169 -9.428 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.386 16.715 -7.658 1.00 0.00 H new ATOM 0 HA ASN A 44 -0.019 16.121 -9.076 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.694 17.205 -10.139 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -1.469 16.432 -11.124 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.692 14.306 -9.438 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.092 13.262 -9.170 1.00 0.00 H new ATOM 665 N ASN A 45 -0.640 19.293 -8.890 1.00 0.00 N ATOM 666 CA ASN A 45 -0.105 20.660 -9.168 1.00 0.00 C ATOM 667 C ASN A 45 0.242 21.451 -7.870 1.00 0.00 C ATOM 668 O ASN A 45 0.026 22.648 -7.826 1.00 0.00 O ATOM 669 CB ASN A 45 -1.177 21.402 -10.012 1.00 0.00 C ATOM 670 CG ASN A 45 -2.486 21.550 -9.212 1.00 0.00 C ATOM 671 OD1 ASN A 45 -3.576 20.955 -9.611 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -2.538 22.218 -8.200 1.00 0.00 N flip ATOM 0 H ASN A 45 -1.402 19.270 -8.213 1.00 0.00 H new ATOM 0 HA ASN A 45 0.837 20.580 -9.710 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.806 22.386 -10.299 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.367 20.852 -10.934 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.703 22.696 -7.861 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.416 22.301 -7.688 1.00 0.00 H new ATOM 679 N THR A 46 0.780 20.803 -6.850 1.00 0.00 N ATOM 680 CA THR A 46 1.104 21.571 -5.596 1.00 0.00 C ATOM 681 C THR A 46 2.348 22.426 -5.868 1.00 0.00 C ATOM 682 O THR A 46 2.358 23.614 -5.614 1.00 0.00 O ATOM 683 CB THR A 46 1.342 20.550 -4.397 1.00 0.00 C ATOM 684 OG1 THR A 46 1.518 21.388 -3.263 1.00 0.00 O ATOM 685 CG2 THR A 46 2.654 19.737 -4.424 1.00 0.00 C ATOM 0 H THR A 46 1.002 19.808 -6.831 1.00 0.00 H new ATOM 0 HA THR A 46 0.281 22.227 -5.312 1.00 0.00 H new ATOM 0 HB THR A 46 0.513 19.842 -4.425 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.671 20.835 -2.468 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.694 19.081 -3.554 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.692 19.137 -5.333 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.505 20.418 -4.403 1.00 0.00 H new ATOM 693 N ALA A 47 3.349 21.769 -6.387 1.00 0.00 N ATOM 694 CA ALA A 47 4.647 22.418 -6.730 1.00 0.00 C ATOM 695 C ALA A 47 5.443 21.416 -7.560 1.00 0.00 C ATOM 696 O ALA A 47 5.901 21.730 -8.640 1.00 0.00 O ATOM 697 CB ALA A 47 5.434 22.758 -5.460 1.00 0.00 C ATOM 0 H ALA A 47 3.318 20.771 -6.595 1.00 0.00 H new ATOM 0 HA ALA A 47 4.471 23.344 -7.278 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.378 23.231 -5.732 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.851 23.441 -4.843 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.634 21.844 -4.900 1.00 0.00 H new ATOM 703 N ALA A 48 5.556 20.250 -6.967 1.00 0.00 N ATOM 704 CA ALA A 48 6.278 19.046 -7.498 1.00 0.00 C ATOM 705 C ALA A 48 7.565 19.021 -6.679 1.00 0.00 C ATOM 706 O ALA A 48 8.046 17.988 -6.256 1.00 0.00 O ATOM 707 CB ALA A 48 6.666 19.150 -9.000 1.00 0.00 C ATOM 0 H ALA A 48 5.137 20.074 -6.054 1.00 0.00 H new ATOM 0 HA ALA A 48 5.644 18.163 -7.420 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.184 18.241 -9.306 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.765 19.274 -9.601 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.322 20.008 -9.148 1.00 0.00 H new ATOM 713 N ASP A 49 8.067 20.216 -6.483 1.00 0.00 N ATOM 714 CA ASP A 49 9.318 20.427 -5.709 1.00 0.00 C ATOM 715 C ASP A 49 8.972 20.687 -4.226 1.00 0.00 C ATOM 716 O ASP A 49 9.799 21.144 -3.463 1.00 0.00 O ATOM 717 CB ASP A 49 10.044 21.620 -6.365 1.00 0.00 C ATOM 718 CG ASP A 49 9.114 22.853 -6.379 1.00 0.00 C ATOM 719 OD1 ASP A 49 8.956 23.437 -5.319 1.00 0.00 O ATOM 720 OD2 ASP A 49 8.600 23.134 -7.450 1.00 0.00 O ATOM 0 H ASP A 49 7.645 21.074 -6.840 1.00 0.00 H new ATOM 0 HA ASP A 49 9.969 19.553 -5.724 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.958 21.848 -5.816 1.00 0.00 H new ATOM 0 HB3 ASP A 49 10.339 21.364 -7.383 1.00 0.00 H new ATOM 725 N ASP A 50 7.743 20.380 -3.889 1.00 0.00 N ATOM 726 CA ASP A 50 7.209 20.551 -2.495 1.00 0.00 C ATOM 727 C ASP A 50 6.608 19.183 -2.114 1.00 0.00 C ATOM 728 O ASP A 50 6.189 18.951 -0.998 1.00 0.00 O ATOM 729 CB ASP A 50 6.122 21.649 -2.491 1.00 0.00 C ATOM 730 CG ASP A 50 5.747 22.062 -1.055 1.00 0.00 C ATOM 731 OD1 ASP A 50 5.011 21.317 -0.429 1.00 0.00 O ATOM 732 OD2 ASP A 50 6.228 23.112 -0.662 1.00 0.00 O ATOM 0 H ASP A 50 7.061 20.003 -4.547 1.00 0.00 H new ATOM 0 HA ASP A 50 7.980 20.854 -1.787 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.480 22.520 -3.040 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.235 21.287 -3.011 1.00 0.00 H new ATOM 737 N LYS A 51 6.599 18.311 -3.089 1.00 0.00 N ATOM 738 CA LYS A 51 6.070 16.935 -2.941 1.00 0.00 C ATOM 739 C LYS A 51 7.259 16.137 -2.482 1.00 0.00 C ATOM 740 O LYS A 51 7.136 15.415 -1.525 1.00 0.00 O ATOM 741 CB LYS A 51 5.578 16.406 -4.289 1.00 0.00 C ATOM 742 CG LYS A 51 4.266 17.134 -4.614 1.00 0.00 C ATOM 743 CD LYS A 51 3.615 16.791 -5.985 1.00 0.00 C ATOM 744 CE LYS A 51 3.998 15.412 -6.510 1.00 0.00 C ATOM 745 NZ LYS A 51 5.412 15.415 -6.975 1.00 0.00 N ATOM 0 H LYS A 51 6.956 18.515 -4.023 1.00 0.00 H new ATOM 0 HA LYS A 51 5.227 16.882 -2.251 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.320 16.586 -5.067 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.419 15.329 -4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.546 16.911 -3.827 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.452 18.208 -4.581 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.531 16.846 -5.888 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.908 17.544 -6.716 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.867 14.667 -5.726 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.338 15.131 -7.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.436 15.354 -8.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.876 16.294 -6.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.913 14.599 -6.568 1.00 0.00 H new ATOM 759 N GLN A 52 8.353 16.290 -3.186 1.00 0.00 N ATOM 760 CA GLN A 52 9.631 15.584 -2.868 1.00 0.00 C ATOM 761 C GLN A 52 9.740 15.129 -1.392 1.00 0.00 C ATOM 762 O GLN A 52 9.948 13.958 -1.182 1.00 0.00 O ATOM 763 CB GLN A 52 10.803 16.538 -3.249 1.00 0.00 C ATOM 764 CG GLN A 52 11.969 15.723 -3.860 1.00 0.00 C ATOM 765 CD GLN A 52 11.576 15.072 -5.211 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.389 15.264 -5.727 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.365 14.374 -5.815 1.00 0.00 N flip ATOM 0 H GLN A 52 8.413 16.901 -4.001 1.00 0.00 H new ATOM 0 HA GLN A 52 9.669 14.661 -3.447 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.457 17.286 -3.963 1.00 0.00 H new ATOM 0 HB3 GLN A 52 11.147 17.076 -2.366 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.829 16.376 -4.009 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.275 14.947 -3.159 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.296 14.209 -5.433 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.096 13.952 -6.704 1.00 0.00 H new ATOM 776 N PRO A 53 9.597 16.004 -0.411 1.00 0.00 N ATOM 777 CA PRO A 53 9.503 15.609 1.033 1.00 0.00 C ATOM 778 C PRO A 53 8.532 14.444 1.314 1.00 0.00 C ATOM 779 O PRO A 53 8.919 13.421 1.847 1.00 0.00 O ATOM 780 CB PRO A 53 9.105 16.915 1.748 1.00 0.00 C ATOM 781 CG PRO A 53 8.520 17.784 0.612 1.00 0.00 C ATOM 782 CD PRO A 53 9.476 17.484 -0.547 1.00 0.00 C ATOM 0 HA PRO A 53 10.447 15.202 1.395 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.372 16.735 2.534 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.964 17.394 2.218 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.493 17.507 0.375 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.513 18.843 0.871 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.066 17.781 -1.512 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.434 17.992 -0.438 1.00 0.00 H new ATOM 790 N TYR A 54 7.292 14.646 0.937 1.00 0.00 N ATOM 791 CA TYR A 54 6.232 13.602 1.149 1.00 0.00 C ATOM 792 C TYR A 54 6.605 12.390 0.304 1.00 0.00 C ATOM 793 O TYR A 54 6.640 11.267 0.766 1.00 0.00 O ATOM 794 CB TYR A 54 4.860 14.149 0.702 1.00 0.00 C ATOM 795 CG TYR A 54 4.347 15.248 1.653 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.166 14.990 3.000 1.00 0.00 C ATOM 797 CD2 TYR A 54 4.049 16.509 1.176 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.698 15.971 3.849 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.581 17.491 2.026 1.00 0.00 C ATOM 800 CZ TYR A 54 3.402 17.231 3.371 1.00 0.00 C ATOM 801 OH TYR A 54 2.933 18.208 4.229 1.00 0.00 O ATOM 0 H TYR A 54 6.963 15.499 0.486 1.00 0.00 H new ATOM 0 HA TYR A 54 6.167 13.331 2.203 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.940 14.550 -0.308 1.00 0.00 H new ATOM 0 HB3 TYR A 54 4.138 13.334 0.665 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.394 14.009 3.391 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.183 16.729 0.127 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.562 15.751 4.898 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.353 18.472 1.636 1.00 0.00 H new ATOM 0 HH TYR A 54 2.388 17.793 4.930 1.00 0.00 H new ATOM 811 N GLU A 55 6.864 12.685 -0.941 1.00 0.00 N ATOM 812 CA GLU A 55 7.255 11.640 -1.927 1.00 0.00 C ATOM 813 C GLU A 55 8.303 10.671 -1.358 1.00 0.00 C ATOM 814 O GLU A 55 8.053 9.488 -1.293 1.00 0.00 O ATOM 815 CB GLU A 55 7.780 12.373 -3.176 1.00 0.00 C ATOM 816 CG GLU A 55 7.132 11.749 -4.409 1.00 0.00 C ATOM 817 CD GLU A 55 7.635 12.442 -5.694 1.00 0.00 C ATOM 818 OE1 GLU A 55 8.845 12.523 -5.852 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.773 12.852 -6.452 1.00 0.00 O ATOM 0 H GLU A 55 6.819 13.630 -1.323 1.00 0.00 H new ATOM 0 HA GLU A 55 6.394 11.020 -2.178 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.543 13.435 -3.120 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.865 12.291 -3.236 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.363 10.684 -4.449 1.00 0.00 H new ATOM 0 HG3 GLU A 55 6.048 11.838 -4.342 1.00 0.00 H new ATOM 826 N LYS A 56 9.438 11.195 -0.973 1.00 0.00 N ATOM 827 CA LYS A 56 10.558 10.389 -0.391 1.00 0.00 C ATOM 828 C LYS A 56 10.072 9.294 0.573 1.00 0.00 C ATOM 829 O LYS A 56 10.599 8.197 0.594 1.00 0.00 O ATOM 830 CB LYS A 56 11.521 11.356 0.348 1.00 0.00 C ATOM 831 CG LYS A 56 12.357 12.203 -0.661 1.00 0.00 C ATOM 832 CD LYS A 56 13.889 11.937 -0.564 1.00 0.00 C ATOM 833 CE LYS A 56 14.263 10.487 -0.966 1.00 0.00 C ATOM 834 NZ LYS A 56 14.003 9.526 0.144 1.00 0.00 N ATOM 0 H LYS A 56 9.643 12.192 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 56 11.065 9.875 -1.208 1.00 0.00 H new ATOM 0 HB2 LYS A 56 10.948 12.019 0.996 1.00 0.00 H new ATOM 0 HB3 LYS A 56 12.192 10.785 0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.020 11.985 -1.675 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.166 13.261 -0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 56 14.418 12.638 -1.209 1.00 0.00 H new ATOM 0 HD3 LYS A 56 14.224 12.127 0.456 1.00 0.00 H new ATOM 0 HE2 LYS A 56 13.689 10.193 -1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.316 10.446 -1.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 14.708 8.762 0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 14.069 10.022 1.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 13.051 9.122 0.038 1.00 0.00 H new ATOM 848 N LYS A 57 9.060 9.632 1.336 1.00 0.00 N ATOM 849 CA LYS A 57 8.503 8.650 2.323 1.00 0.00 C ATOM 850 C LYS A 57 7.708 7.588 1.582 1.00 0.00 C ATOM 851 O LYS A 57 7.976 6.407 1.705 1.00 0.00 O ATOM 852 CB LYS A 57 7.593 9.392 3.323 1.00 0.00 C ATOM 853 CG LYS A 57 8.471 10.245 4.264 1.00 0.00 C ATOM 854 CD LYS A 57 7.565 11.069 5.203 1.00 0.00 C ATOM 855 CE LYS A 57 8.394 11.650 6.367 1.00 0.00 C ATOM 856 NZ LYS A 57 9.497 12.522 5.873 1.00 0.00 N ATOM 0 H LYS A 57 8.597 10.541 1.319 1.00 0.00 H new ATOM 0 HA LYS A 57 9.316 8.171 2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.886 10.027 2.789 1.00 0.00 H new ATOM 0 HB3 LYS A 57 7.006 8.677 3.900 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.129 9.602 4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.109 10.909 3.681 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.090 11.877 4.646 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.766 10.439 5.594 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.743 12.224 7.027 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.811 10.836 6.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.948 13.002 6.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 10.203 11.941 5.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.111 13.232 5.219 1.00 0.00 H new ATOM 870 N ALA A 58 6.741 8.051 0.833 1.00 0.00 N ATOM 871 CA ALA A 58 5.882 7.119 0.044 1.00 0.00 C ATOM 872 C ALA A 58 6.765 6.137 -0.723 1.00 0.00 C ATOM 873 O ALA A 58 6.509 4.955 -0.725 1.00 0.00 O ATOM 874 CB ALA A 58 5.022 7.920 -0.936 1.00 0.00 C ATOM 0 H ALA A 58 6.509 9.039 0.734 1.00 0.00 H new ATOM 0 HA ALA A 58 5.231 6.564 0.720 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.395 7.238 -1.511 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.390 8.614 -0.382 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.667 8.479 -1.614 1.00 0.00 H new ATOM 880 N ALA A 59 7.785 6.658 -1.352 1.00 0.00 N ATOM 881 CA ALA A 59 8.725 5.809 -2.134 1.00 0.00 C ATOM 882 C ALA A 59 9.233 4.633 -1.287 1.00 0.00 C ATOM 883 O ALA A 59 8.932 3.502 -1.591 1.00 0.00 O ATOM 884 CB ALA A 59 9.903 6.680 -2.599 1.00 0.00 C ATOM 0 H ALA A 59 8.008 7.653 -1.356 1.00 0.00 H new ATOM 0 HA ALA A 59 8.205 5.395 -2.998 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.601 6.071 -3.174 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.531 7.492 -3.223 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.414 7.095 -1.730 1.00 0.00 H new ATOM 890 N LYS A 60 9.973 4.936 -0.252 1.00 0.00 N ATOM 891 CA LYS A 60 10.547 3.904 0.666 1.00 0.00 C ATOM 892 C LYS A 60 9.574 2.781 1.074 1.00 0.00 C ATOM 893 O LYS A 60 9.901 1.614 0.951 1.00 0.00 O ATOM 894 CB LYS A 60 11.083 4.681 1.888 1.00 0.00 C ATOM 895 CG LYS A 60 11.742 3.739 2.928 1.00 0.00 C ATOM 896 CD LYS A 60 12.621 4.529 3.944 1.00 0.00 C ATOM 897 CE LYS A 60 11.837 5.642 4.689 1.00 0.00 C ATOM 898 NZ LYS A 60 11.578 6.810 3.796 1.00 0.00 N ATOM 0 H LYS A 60 10.212 5.894 0.004 1.00 0.00 H new ATOM 0 HA LYS A 60 11.333 3.357 0.145 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.811 5.422 1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 60 10.265 5.226 2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.968 3.191 3.465 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.356 3.000 2.413 1.00 0.00 H new ATOM 0 HD2 LYS A 60 13.036 3.834 4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 60 13.463 4.977 3.416 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.891 5.242 5.053 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.403 5.967 5.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.738 7.692 4.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.222 6.772 2.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.593 6.780 3.462 1.00 0.00 H new ATOM 912 N LEU A 61 8.404 3.144 1.538 1.00 0.00 N ATOM 913 CA LEU A 61 7.438 2.076 1.950 1.00 0.00 C ATOM 914 C LEU A 61 6.771 1.403 0.739 1.00 0.00 C ATOM 915 O LEU A 61 6.583 0.202 0.736 1.00 0.00 O ATOM 916 CB LEU A 61 6.417 2.739 2.898 1.00 0.00 C ATOM 917 CG LEU A 61 5.678 3.917 2.223 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.368 3.442 1.558 1.00 0.00 C ATOM 919 CD2 LEU A 61 5.396 4.982 3.281 1.00 0.00 C ATOM 0 H LEU A 61 8.081 4.105 1.648 1.00 0.00 H new ATOM 0 HA LEU A 61 7.955 1.266 2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.690 1.995 3.225 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.931 3.097 3.790 1.00 0.00 H new ATOM 0 HG LEU A 61 6.304 4.337 1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 61 3.869 4.291 1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.596 2.693 0.800 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.714 3.007 2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.874 5.822 2.822 1.00 0.00 H new ATOM 0 HD22 LEU A 61 4.775 4.556 4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 61 6.337 5.329 3.708 1.00 0.00 H new ATOM 931 N LYS A 62 6.426 2.169 -0.270 1.00 0.00 N ATOM 932 CA LYS A 62 5.775 1.584 -1.484 1.00 0.00 C ATOM 933 C LYS A 62 6.731 0.509 -2.013 1.00 0.00 C ATOM 934 O LYS A 62 6.351 -0.613 -2.273 1.00 0.00 O ATOM 935 CB LYS A 62 5.563 2.708 -2.511 1.00 0.00 C ATOM 936 CG LYS A 62 4.950 2.102 -3.781 1.00 0.00 C ATOM 937 CD LYS A 62 4.581 3.221 -4.773 1.00 0.00 C ATOM 938 CE LYS A 62 4.063 2.577 -6.069 1.00 0.00 C ATOM 939 NZ LYS A 62 2.902 1.686 -5.771 1.00 0.00 N ATOM 0 H LYS A 62 6.569 3.178 -0.304 1.00 0.00 H new ATOM 0 HA LYS A 62 4.803 1.140 -1.271 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.905 3.475 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 62 6.512 3.192 -2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.657 1.413 -4.243 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.062 1.523 -3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.819 3.871 -4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.451 3.844 -4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.765 3.352 -6.775 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.860 2.003 -6.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.364 1.513 -6.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.247 0.781 -5.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.285 2.142 -5.069 1.00 0.00 H new