USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 438 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 38 CYS SG : rot 172:sc= -3.14! USER MOD Set 1.2: A 41 CYS SG : rot -172:sc= -8.57! USER MOD Set 1.3: A 43 GLN : amide:sc= -0.353 K(o=-22,f=-29!) USER MOD Set 1.4: A 59 CYS SG : rot -7:sc= -7.52! USER MOD Set 1.5: A 61 HIS : no HD1:sc= -2.01! C(o=-22!,f=-26!) USER MOD Set 1.6: A 65 MET CE :methyl 180:sc= -0.284 (180deg=0) USER MOD Set 2.1: A 26 SER OG : rot -91:sc= 1.08 USER MOD Set 2.2: A 27 ASN :FLIP amide:sc= -7.59! C(o=-6.5!,f=-5.8!) USER MOD Set 2.3: A 31 TYR OH : rot 55:sc= 0.75 USER MOD Set 3.1: A 10 CYS SG : rot -163:sc= -3.23! USER MOD Set 3.2: A 13 CYS SG : rot -130:sc= -4.47! USER MOD Set 3.3: A 32 HIS : no HD1:sc= -3.09! C(o=-16!,f=-22!) USER MOD Set 3.4: A 35 CYS SG : rot 154:sc= -5.61! USER MOD Single : A 9 THR OG1 : rot -130:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -165:sc=-0.00111 (180deg=-0.149) USER MOD Single : A 22 LYS NZ :NH3+ -171:sc= -0.558! (180deg=-1.26!) USER MOD Single : A 25 ASN : amide:sc= -0.232 K(o=-0.23,f=-4.8!) USER MOD Single : A 34 GLN : amide:sc= -0.626 X(o=-0.63,f=-0.18) USER MOD Single : A 40 GLN : amide:sc= 0.965 K(o=0.96,f=-0.93) USER MOD Single : A 44 GLN : amide:sc= -4.68! C(o=-4.7!,f=-11!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 176:sc= -16.1! (180deg=-16.3!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 GLN : amide:sc= -0.026 X(o=-0.026,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.653 -13.570 -8.242 1.00 0.00 N ATOM 93 CA ALA A 8 3.212 -12.454 -7.355 1.00 0.00 C ATOM 94 C ALA A 8 1.954 -11.803 -7.939 1.00 0.00 C ATOM 95 O ALA A 8 1.609 -12.017 -9.087 1.00 0.00 O ATOM 96 CB ALA A 8 4.329 -11.410 -7.255 1.00 0.00 C ATOM 0 HA ALA A 8 2.990 -12.845 -6.362 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.008 -10.594 -6.607 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.224 -11.873 -6.839 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.551 -11.019 -8.248 1.00 0.00 H new ATOM 102 N THR A 9 1.269 -11.009 -7.157 1.00 0.00 N ATOM 103 CA THR A 9 0.033 -10.339 -7.660 1.00 0.00 C ATOM 104 C THR A 9 0.175 -8.820 -7.513 1.00 0.00 C ATOM 105 O THR A 9 0.969 -8.333 -6.732 1.00 0.00 O ATOM 106 CB THR A 9 -1.178 -10.821 -6.854 1.00 0.00 C ATOM 107 OG1 THR A 9 -0.959 -10.563 -5.474 1.00 0.00 O ATOM 108 CG2 THR A 9 -1.377 -12.323 -7.068 1.00 0.00 C ATOM 0 H THR A 9 1.513 -10.796 -6.190 1.00 0.00 H new ATOM 0 HA THR A 9 -0.110 -10.589 -8.711 1.00 0.00 H new ATOM 0 HB THR A 9 -2.069 -10.290 -7.188 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.139 -11.376 -4.957 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.239 -12.661 -6.493 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.547 -12.520 -8.126 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.487 -12.859 -6.737 1.00 0.00 H new ATOM 116 N CYS A 10 -0.582 -8.073 -8.274 1.00 0.00 N ATOM 117 CA CYS A 10 -0.493 -6.578 -8.210 1.00 0.00 C ATOM 118 C CYS A 10 -0.963 -6.060 -6.846 1.00 0.00 C ATOM 119 O CYS A 10 -1.674 -6.723 -6.121 1.00 0.00 O ATOM 120 CB CYS A 10 -1.345 -5.985 -9.328 1.00 0.00 C ATOM 121 SG CYS A 10 -1.200 -4.183 -9.334 1.00 0.00 S ATOM 0 H CYS A 10 -1.263 -8.434 -8.942 1.00 0.00 H new ATOM 0 HA CYS A 10 0.546 -6.274 -8.338 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.026 -6.386 -10.290 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.388 -6.273 -9.192 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.171 -3.672 -10.032 1.00 0.00 H new ATOM 126 N GLU A 11 -0.541 -4.876 -6.489 1.00 0.00 N ATOM 127 CA GLU A 11 -0.919 -4.292 -5.168 1.00 0.00 C ATOM 128 C GLU A 11 -2.405 -3.920 -5.138 1.00 0.00 C ATOM 129 O GLU A 11 -3.143 -4.359 -4.278 1.00 0.00 O ATOM 130 CB GLU A 11 -0.071 -3.036 -4.925 1.00 0.00 C ATOM 131 CG GLU A 11 -0.779 -2.091 -3.943 1.00 0.00 C ATOM 132 CD GLU A 11 0.216 -1.054 -3.410 1.00 0.00 C ATOM 133 OE1 GLU A 11 0.963 -0.507 -4.207 1.00 0.00 O ATOM 134 OE2 GLU A 11 0.212 -0.821 -2.212 1.00 0.00 O ATOM 0 H GLU A 11 0.057 -4.281 -7.063 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.738 -5.031 -4.388 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.904 -3.319 -4.528 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.107 -2.522 -5.869 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.609 -1.590 -4.441 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.202 -2.661 -3.116 1.00 0.00 H new ATOM 141 N ARG A 12 -2.838 -3.086 -6.043 1.00 0.00 N ATOM 142 CA ARG A 12 -4.264 -2.649 -6.037 1.00 0.00 C ATOM 143 C ARG A 12 -5.163 -3.658 -6.752 1.00 0.00 C ATOM 144 O ARG A 12 -6.251 -3.957 -6.298 1.00 0.00 O ATOM 145 CB ARG A 12 -4.378 -1.300 -6.748 1.00 0.00 C ATOM 146 CG ARG A 12 -5.656 -0.592 -6.293 1.00 0.00 C ATOM 147 CD ARG A 12 -6.772 -0.827 -7.315 1.00 0.00 C ATOM 148 NE ARG A 12 -7.882 0.138 -7.063 1.00 0.00 N ATOM 149 CZ ARG A 12 -8.822 0.314 -7.955 1.00 0.00 C ATOM 150 NH1 ARG A 12 -8.810 -0.369 -9.067 1.00 0.00 N ATOM 151 NH2 ARG A 12 -9.774 1.172 -7.730 1.00 0.00 N ATOM 0 H ARG A 12 -2.266 -2.687 -6.787 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.589 -2.571 -5.000 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.508 -0.683 -6.523 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.395 -1.446 -7.828 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.961 -0.966 -5.316 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.471 0.476 -6.182 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.387 -0.700 -8.327 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.140 -1.850 -7.240 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.908 0.664 -6.189 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.065 -1.043 -9.243 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.545 -0.228 -9.760 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.785 1.705 -6.860 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.509 1.312 -8.423 1.00 0.00 H new ATOM 165 N CYS A 13 -4.742 -4.157 -7.879 1.00 0.00 N ATOM 166 CA CYS A 13 -5.603 -5.111 -8.636 1.00 0.00 C ATOM 167 C CYS A 13 -5.344 -6.557 -8.196 1.00 0.00 C ATOM 168 O CYS A 13 -6.182 -7.418 -8.380 1.00 0.00 O ATOM 169 CB CYS A 13 -5.318 -4.961 -10.132 1.00 0.00 C ATOM 170 SG CYS A 13 -4.199 -6.271 -10.674 1.00 0.00 S ATOM 0 H CYS A 13 -3.841 -3.947 -8.310 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.648 -4.881 -8.431 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.250 -5.009 -10.696 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.875 -3.985 -10.331 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.209 -5.750 -11.336 1.00 0.00 H new ATOM 175 N LYS A 14 -4.199 -6.838 -7.625 1.00 0.00 N ATOM 176 CA LYS A 14 -3.908 -8.238 -7.188 1.00 0.00 C ATOM 177 C LYS A 14 -3.985 -9.175 -8.397 1.00 0.00 C ATOM 178 O LYS A 14 -4.481 -10.282 -8.307 1.00 0.00 O ATOM 179 CB LYS A 14 -4.929 -8.666 -6.128 1.00 0.00 C ATOM 180 CG LYS A 14 -4.289 -9.674 -5.167 1.00 0.00 C ATOM 181 CD LYS A 14 -3.401 -8.937 -4.159 1.00 0.00 C ATOM 182 CE LYS A 14 -3.022 -9.884 -3.017 1.00 0.00 C ATOM 183 NZ LYS A 14 -4.180 -10.035 -2.090 1.00 0.00 N ATOM 0 H LYS A 14 -3.457 -6.162 -7.443 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.907 -8.288 -6.759 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.280 -7.795 -5.575 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.801 -9.111 -6.608 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.064 -10.233 -4.643 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.697 -10.398 -5.726 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.502 -8.569 -4.653 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.927 -8.067 -3.764 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.734 -10.856 -3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.159 -9.493 -2.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.857 -10.460 -1.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.595 -9.101 -1.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.896 -10.649 -2.527 1.00 0.00 H new ATOM 197 N GLY A 15 -3.491 -8.738 -9.526 1.00 0.00 N ATOM 198 CA GLY A 15 -3.529 -9.599 -10.741 1.00 0.00 C ATOM 199 C GLY A 15 -2.249 -10.428 -10.805 1.00 0.00 C ATOM 200 O GLY A 15 -1.155 -9.898 -10.759 1.00 0.00 O ATOM 0 H GLY A 15 -3.063 -7.821 -9.657 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.400 -10.254 -10.711 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.624 -8.983 -11.636 1.00 0.00 H new ATOM 204 N GLY A 16 -2.378 -11.725 -10.904 1.00 0.00 N ATOM 205 CA GLY A 16 -1.170 -12.596 -10.964 1.00 0.00 C ATOM 206 C GLY A 16 -0.356 -12.257 -12.212 1.00 0.00 C ATOM 207 O GLY A 16 -0.640 -12.726 -13.298 1.00 0.00 O ATOM 0 H GLY A 16 -3.270 -12.218 -10.946 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.562 -12.454 -10.071 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.466 -13.645 -10.984 1.00 0.00 H new ATOM 211 N PHE A 17 0.653 -11.444 -12.060 1.00 0.00 N ATOM 212 CA PHE A 17 1.503 -11.058 -13.226 1.00 0.00 C ATOM 213 C PHE A 17 2.892 -11.693 -13.088 1.00 0.00 C ATOM 214 O PHE A 17 3.126 -12.510 -12.218 1.00 0.00 O ATOM 215 CB PHE A 17 1.631 -9.523 -13.299 1.00 0.00 C ATOM 216 CG PHE A 17 1.798 -8.910 -11.916 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.300 -9.666 -10.844 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.456 -7.564 -11.711 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.454 -9.080 -9.586 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.614 -6.984 -10.452 1.00 0.00 C ATOM 221 CZ PHE A 17 2.113 -7.742 -9.392 1.00 0.00 C ATOM 0 H PHE A 17 0.929 -11.026 -11.171 1.00 0.00 H new ATOM 0 HA PHE A 17 1.036 -11.418 -14.143 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.486 -9.257 -13.921 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.746 -9.106 -13.779 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.567 -10.702 -10.993 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.069 -6.976 -12.530 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.838 -9.664 -8.762 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.350 -5.948 -10.298 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.235 -7.291 -8.418 1.00 0.00 H new ATOM 231 N ALA A 18 3.816 -11.325 -13.940 1.00 0.00 N ATOM 232 CA ALA A 18 5.188 -11.908 -13.856 1.00 0.00 C ATOM 233 C ALA A 18 6.139 -11.168 -14.814 1.00 0.00 C ATOM 234 O ALA A 18 7.148 -10.648 -14.382 1.00 0.00 O ATOM 235 CB ALA A 18 5.144 -13.401 -14.207 1.00 0.00 C ATOM 0 H ALA A 18 3.679 -10.647 -14.689 1.00 0.00 H new ATOM 0 HA ALA A 18 5.558 -11.794 -12.837 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.148 -13.819 -14.144 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.490 -13.920 -13.507 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.762 -13.525 -15.220 1.00 0.00 H new ATOM 241 N PRO A 19 5.800 -11.135 -16.089 1.00 0.00 N ATOM 242 CA PRO A 19 6.635 -10.450 -17.097 1.00 0.00 C ATOM 243 C PRO A 19 6.798 -8.968 -16.735 1.00 0.00 C ATOM 244 O PRO A 19 5.864 -8.321 -16.306 1.00 0.00 O ATOM 245 CB PRO A 19 5.871 -10.609 -18.420 1.00 0.00 C ATOM 246 CG PRO A 19 4.623 -11.485 -18.138 1.00 0.00 C ATOM 247 CD PRO A 19 4.578 -11.768 -16.628 1.00 0.00 C ATOM 0 HA PRO A 19 7.640 -10.869 -17.157 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.575 -9.635 -18.811 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.504 -11.076 -19.174 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.716 -10.972 -18.457 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.676 -12.418 -18.700 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.681 -11.347 -16.173 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.565 -12.839 -16.426 1.00 0.00 H new ATOM 255 N ALA A 20 7.985 -8.438 -16.900 1.00 0.00 N ATOM 256 CA ALA A 20 8.235 -7.002 -16.560 1.00 0.00 C ATOM 257 C ALA A 20 7.227 -6.096 -17.277 1.00 0.00 C ATOM 258 O ALA A 20 6.925 -5.011 -16.818 1.00 0.00 O ATOM 259 CB ALA A 20 9.654 -6.622 -16.988 1.00 0.00 C ATOM 0 H ALA A 20 8.797 -8.941 -17.258 1.00 0.00 H new ATOM 0 HA ALA A 20 8.121 -6.869 -15.484 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.840 -5.577 -16.742 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.373 -7.252 -16.464 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.761 -6.767 -18.063 1.00 0.00 H new ATOM 265 N GLU A 21 6.701 -6.530 -18.392 1.00 0.00 N ATOM 266 CA GLU A 21 5.710 -5.691 -19.127 1.00 0.00 C ATOM 267 C GLU A 21 4.365 -5.768 -18.407 1.00 0.00 C ATOM 268 O GLU A 21 3.556 -4.867 -18.485 1.00 0.00 O ATOM 269 CB GLU A 21 5.557 -6.212 -20.559 1.00 0.00 C ATOM 270 CG GLU A 21 4.960 -5.116 -21.450 1.00 0.00 C ATOM 271 CD GLU A 21 3.632 -5.594 -22.047 1.00 0.00 C ATOM 272 OE1 GLU A 21 3.628 -6.638 -22.678 1.00 0.00 O ATOM 273 OE2 GLU A 21 2.641 -4.907 -21.864 1.00 0.00 O ATOM 0 H GLU A 21 6.915 -7.428 -18.825 1.00 0.00 H new ATOM 0 HA GLU A 21 6.053 -4.657 -19.158 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.527 -6.522 -20.948 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.914 -7.092 -20.569 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.801 -4.208 -20.868 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.658 -4.864 -22.249 1.00 0.00 H new ATOM 280 N LYS A 22 4.128 -6.842 -17.702 1.00 0.00 N ATOM 281 CA LYS A 22 2.842 -6.987 -16.966 1.00 0.00 C ATOM 282 C LYS A 22 3.033 -6.535 -15.519 1.00 0.00 C ATOM 283 O LYS A 22 2.213 -5.827 -14.970 1.00 0.00 O ATOM 284 CB LYS A 22 2.397 -8.454 -16.987 1.00 0.00 C ATOM 285 CG LYS A 22 2.147 -8.904 -18.431 1.00 0.00 C ATOM 286 CD LYS A 22 0.901 -8.206 -18.991 1.00 0.00 C ATOM 287 CE LYS A 22 1.290 -7.313 -20.175 1.00 0.00 C ATOM 288 NZ LYS A 22 1.357 -5.894 -19.726 1.00 0.00 N ATOM 0 H LYS A 22 4.773 -7.626 -17.605 1.00 0.00 H new ATOM 0 HA LYS A 22 2.080 -6.372 -17.445 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.162 -9.081 -16.529 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.489 -8.576 -16.397 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.014 -8.669 -19.049 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.014 -9.985 -18.466 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.170 -8.949 -19.310 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.428 -7.607 -18.213 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.254 -7.624 -20.578 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.560 -7.417 -20.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.469 -5.273 -20.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.480 -5.647 -19.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.168 -5.770 -19.087 1.00 0.00 H new ATOM 302 N ILE A 23 4.106 -6.941 -14.894 1.00 0.00 N ATOM 303 CA ILE A 23 4.342 -6.541 -13.488 1.00 0.00 C ATOM 304 C ILE A 23 5.320 -5.371 -13.425 1.00 0.00 C ATOM 305 O ILE A 23 6.247 -5.271 -14.206 1.00 0.00 O ATOM 306 CB ILE A 23 4.935 -7.723 -12.720 1.00 0.00 C ATOM 307 CG1 ILE A 23 4.921 -7.402 -11.233 1.00 0.00 C ATOM 308 CG2 ILE A 23 6.385 -7.949 -13.155 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.277 -8.654 -10.429 1.00 0.00 C ATOM 0 H ILE A 23 4.828 -7.534 -15.303 1.00 0.00 H new ATOM 0 HA ILE A 23 3.393 -6.239 -13.045 1.00 0.00 H new ATOM 0 HB ILE A 23 4.346 -8.617 -12.924 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.633 -6.605 -11.017 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.936 -7.038 -10.939 1.00 0.00 H new ATOM 0 HG21 ILE A 23 6.803 -8.792 -12.605 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.415 -8.162 -14.224 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.971 -7.054 -12.947 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.266 -8.418 -9.365 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.548 -9.438 -10.635 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.271 -8.999 -10.714 1.00 0.00 H new ATOM 321 N VAL A 24 5.128 -4.508 -12.473 1.00 0.00 N ATOM 322 CA VAL A 24 6.042 -3.349 -12.291 1.00 0.00 C ATOM 323 C VAL A 24 6.332 -3.246 -10.800 1.00 0.00 C ATOM 324 O VAL A 24 5.439 -3.357 -9.991 1.00 0.00 O ATOM 325 CB VAL A 24 5.372 -2.055 -12.775 1.00 0.00 C ATOM 326 CG1 VAL A 24 6.444 -1.001 -13.063 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.573 -2.328 -14.056 1.00 0.00 C ATOM 0 H VAL A 24 4.363 -4.556 -11.800 1.00 0.00 H new ATOM 0 HA VAL A 24 6.957 -3.488 -12.867 1.00 0.00 H new ATOM 0 HB VAL A 24 4.698 -1.691 -12.000 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.968 -0.083 -13.407 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.009 -0.799 -12.153 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.119 -1.370 -13.835 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.100 -1.406 -14.394 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.244 -2.697 -14.832 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.806 -3.076 -13.854 1.00 0.00 H new ATOM 337 N ASN A 25 7.563 -3.057 -10.421 1.00 0.00 N ATOM 338 CA ASN A 25 7.876 -2.969 -8.968 1.00 0.00 C ATOM 339 C ASN A 25 8.504 -1.611 -8.660 1.00 0.00 C ATOM 340 O ASN A 25 9.276 -1.080 -9.435 1.00 0.00 O ATOM 341 CB ASN A 25 8.837 -4.092 -8.583 1.00 0.00 C ATOM 342 CG ASN A 25 9.469 -3.791 -7.221 1.00 0.00 C ATOM 343 OD1 ASN A 25 8.839 -3.956 -6.195 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.695 -3.350 -7.168 1.00 0.00 N ATOM 0 H ASN A 25 8.361 -2.960 -11.048 1.00 0.00 H new ATOM 0 HA ASN A 25 6.958 -3.074 -8.390 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.304 -5.042 -8.545 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.614 -4.193 -9.340 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.124 -3.144 -6.266 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.225 -3.211 -8.029 1.00 0.00 H new ATOM 351 N SER A 26 8.173 -1.051 -7.532 1.00 0.00 N ATOM 352 CA SER A 26 8.734 0.273 -7.149 1.00 0.00 C ATOM 353 C SER A 26 8.588 0.444 -5.635 1.00 0.00 C ATOM 354 O SER A 26 7.555 0.137 -5.073 1.00 0.00 O ATOM 355 CB SER A 26 7.971 1.378 -7.887 1.00 0.00 C ATOM 356 OG SER A 26 6.713 1.590 -7.259 1.00 0.00 O ATOM 0 H SER A 26 7.531 -1.458 -6.852 1.00 0.00 H new ATOM 0 HA SER A 26 9.788 0.335 -7.421 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.551 2.301 -7.882 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.825 1.099 -8.931 1.00 0.00 H new ATOM 0 HG SER A 26 6.037 1.020 -7.681 1.00 0.00 H new ATOM 362 N ASN A 27 9.619 0.911 -4.971 1.00 0.00 N ATOM 363 CA ASN A 27 9.561 1.088 -3.483 1.00 0.00 C ATOM 364 C ASN A 27 9.582 -0.286 -2.808 1.00 0.00 C ATOM 365 O ASN A 27 10.285 -0.510 -1.841 1.00 0.00 O ATOM 366 CB ASN A 27 8.285 1.855 -3.095 1.00 0.00 C ATOM 367 CG ASN A 27 7.264 0.927 -2.413 1.00 0.00 C ATOM 368 OD1 ASN A 27 7.549 0.389 -1.257 1.00 0.00 O flip ATOM 369 ND2 ASN A 27 6.194 0.695 -2.936 1.00 0.00 N flip ATOM 0 H ASN A 27 10.505 1.179 -5.399 1.00 0.00 H new ATOM 0 HA ASN A 27 10.425 1.663 -3.150 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.540 2.675 -2.424 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.839 2.299 -3.985 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.966 1.112 -3.838 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.522 0.083 -2.473 1.00 0.00 H new ATOM 376 N GLY A 28 8.801 -1.195 -3.315 1.00 0.00 N ATOM 377 CA GLY A 28 8.730 -2.562 -2.732 1.00 0.00 C ATOM 378 C GLY A 28 7.400 -3.198 -3.140 1.00 0.00 C ATOM 379 O GLY A 28 7.240 -4.403 -3.110 1.00 0.00 O ATOM 0 H GLY A 28 8.198 -1.046 -4.124 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.564 -3.168 -3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.809 -2.515 -1.646 1.00 0.00 H new ATOM 383 N GLU A 29 6.447 -2.388 -3.533 1.00 0.00 N ATOM 384 CA GLU A 29 5.122 -2.929 -3.955 1.00 0.00 C ATOM 385 C GLU A 29 5.155 -3.237 -5.452 1.00 0.00 C ATOM 386 O GLU A 29 6.031 -2.792 -6.168 1.00 0.00 O ATOM 387 CB GLU A 29 4.027 -1.893 -3.679 1.00 0.00 C ATOM 388 CG GLU A 29 3.501 -2.056 -2.250 1.00 0.00 C ATOM 389 CD GLU A 29 3.801 -0.787 -1.447 1.00 0.00 C ATOM 390 OE1 GLU A 29 4.863 -0.726 -0.849 1.00 0.00 O ATOM 391 OE2 GLU A 29 2.965 0.103 -1.444 1.00 0.00 O ATOM 0 H GLU A 29 6.532 -1.373 -3.579 1.00 0.00 H new ATOM 0 HA GLU A 29 4.910 -3.839 -3.394 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.423 -0.887 -3.817 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.211 -2.015 -4.392 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.427 -2.244 -2.266 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.969 -2.919 -1.775 1.00 0.00 H new ATOM 398 N LEU A 30 4.206 -4.000 -5.925 1.00 0.00 N ATOM 399 CA LEU A 30 4.167 -4.353 -7.374 1.00 0.00 C ATOM 400 C LEU A 30 2.918 -3.731 -8.008 1.00 0.00 C ATOM 401 O LEU A 30 1.875 -3.648 -7.390 1.00 0.00 O ATOM 402 CB LEU A 30 4.109 -5.874 -7.518 1.00 0.00 C ATOM 403 CG LEU A 30 5.185 -6.536 -6.641 1.00 0.00 C ATOM 404 CD1 LEU A 30 5.457 -7.946 -7.150 1.00 0.00 C ATOM 405 CD2 LEU A 30 6.494 -5.737 -6.690 1.00 0.00 C ATOM 0 H LEU A 30 3.451 -4.397 -5.366 1.00 0.00 H new ATOM 0 HA LEU A 30 5.058 -3.973 -7.874 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.122 -6.236 -7.229 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.258 -6.153 -8.561 1.00 0.00 H new ATOM 0 HG LEU A 30 4.821 -6.564 -5.614 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.220 -8.416 -6.529 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.539 -8.533 -7.104 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.807 -7.899 -8.181 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.241 -6.223 -6.063 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.856 -5.694 -7.717 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.317 -4.725 -6.325 1.00 0.00 H new ATOM 417 N TYR A 31 3.022 -3.287 -9.234 1.00 0.00 N ATOM 418 CA TYR A 31 1.848 -2.660 -9.912 1.00 0.00 C ATOM 419 C TYR A 31 1.794 -3.109 -11.377 1.00 0.00 C ATOM 420 O TYR A 31 2.720 -3.699 -11.896 1.00 0.00 O ATOM 421 CB TYR A 31 1.978 -1.124 -9.888 1.00 0.00 C ATOM 422 CG TYR A 31 2.740 -0.645 -8.668 1.00 0.00 C ATOM 423 CD1 TYR A 31 4.103 -0.940 -8.527 1.00 0.00 C ATOM 424 CD2 TYR A 31 2.086 0.116 -7.689 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.808 -0.477 -7.411 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.795 0.576 -6.571 1.00 0.00 C ATOM 427 CZ TYR A 31 4.154 0.280 -6.434 1.00 0.00 C ATOM 428 OH TYR A 31 4.851 0.737 -5.335 1.00 0.00 O ATOM 0 H TYR A 31 3.872 -3.332 -9.796 1.00 0.00 H new ATOM 0 HA TYR A 31 0.944 -2.967 -9.386 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.488 -0.788 -10.791 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.985 -0.675 -9.897 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.609 -1.525 -9.280 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.037 0.348 -7.796 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.858 -0.704 -7.304 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.291 1.160 -5.815 1.00 0.00 H new ATOM 0 HH TYR A 31 5.635 1.244 -5.633 1.00 0.00 H new ATOM 438 N HIS A 32 0.717 -2.794 -12.044 1.00 0.00 N ATOM 439 CA HIS A 32 0.563 -3.141 -13.489 1.00 0.00 C ATOM 440 C HIS A 32 0.831 -1.876 -14.300 1.00 0.00 C ATOM 441 O HIS A 32 1.169 -0.846 -13.755 1.00 0.00 O ATOM 442 CB HIS A 32 -0.874 -3.593 -13.771 1.00 0.00 C ATOM 443 CG HIS A 32 -0.991 -5.082 -13.629 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.661 -5.659 -12.571 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.547 -6.120 -14.408 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.602 -6.993 -12.732 1.00 0.00 C ATOM 447 NE2 HIS A 32 -0.935 -7.329 -13.838 1.00 0.00 N ATOM 0 H HIS A 32 -0.080 -2.301 -11.641 1.00 0.00 H new ATOM 0 HA HIS A 32 1.253 -3.943 -13.753 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.559 -3.101 -13.081 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.165 -3.293 -14.778 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.017 -6.015 -15.323 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.041 -7.706 -12.049 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.750 -8.268 -14.189 1.00 0.00 H new ATOM 455 N GLU A 33 0.657 -1.928 -15.591 1.00 0.00 N ATOM 456 CA GLU A 33 0.883 -0.703 -16.403 1.00 0.00 C ATOM 457 C GLU A 33 -0.315 0.236 -16.224 1.00 0.00 C ATOM 458 O GLU A 33 -0.306 1.364 -16.679 1.00 0.00 O ATOM 459 CB GLU A 33 1.038 -1.064 -17.888 1.00 0.00 C ATOM 460 CG GLU A 33 1.813 -2.379 -18.038 1.00 0.00 C ATOM 461 CD GLU A 33 1.894 -2.754 -19.520 1.00 0.00 C ATOM 462 OE1 GLU A 33 0.902 -3.231 -20.045 1.00 0.00 O ATOM 463 OE2 GLU A 33 2.946 -2.556 -20.104 1.00 0.00 O ATOM 0 H GLU A 33 0.371 -2.756 -16.113 1.00 0.00 H new ATOM 0 HA GLU A 33 1.798 -0.213 -16.069 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.056 -1.158 -18.351 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.561 -0.264 -18.411 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.815 -2.273 -17.623 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.318 -3.172 -17.477 1.00 0.00 H new ATOM 470 N GLN A 34 -1.345 -0.226 -15.561 1.00 0.00 N ATOM 471 CA GLN A 34 -2.547 0.629 -15.340 1.00 0.00 C ATOM 472 C GLN A 34 -3.173 0.293 -13.982 1.00 0.00 C ATOM 473 O GLN A 34 -4.374 0.145 -13.855 1.00 0.00 O ATOM 474 CB GLN A 34 -3.562 0.387 -16.464 1.00 0.00 C ATOM 475 CG GLN A 34 -4.651 1.466 -16.419 1.00 0.00 C ATOM 476 CD GLN A 34 -5.159 1.746 -17.835 1.00 0.00 C ATOM 477 OE1 GLN A 34 -5.389 0.834 -18.604 1.00 0.00 O ATOM 478 NE2 GLN A 34 -5.348 2.980 -18.214 1.00 0.00 N ATOM 0 H GLN A 34 -1.404 -1.163 -15.162 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.255 1.679 -15.346 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.059 0.404 -17.431 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.010 -0.601 -16.356 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -5.475 1.138 -15.785 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.253 2.380 -15.978 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.155 3.747 -17.569 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.688 3.178 -19.155 1.00 0.00 H new ATOM 487 N CYS A 35 -2.361 0.192 -12.964 1.00 0.00 N ATOM 488 CA CYS A 35 -2.887 -0.110 -11.600 1.00 0.00 C ATOM 489 C CYS A 35 -2.313 0.917 -10.626 1.00 0.00 C ATOM 490 O CYS A 35 -2.778 1.055 -9.513 1.00 0.00 O ATOM 491 CB CYS A 35 -2.460 -1.515 -11.170 1.00 0.00 C ATOM 492 SG CYS A 35 -3.545 -2.753 -11.925 1.00 0.00 S ATOM 0 H CYS A 35 -1.349 0.306 -13.019 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.976 -0.063 -11.605 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.427 -1.696 -11.466 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.500 -1.599 -10.084 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.906 -3.880 -12.036 1.00 0.00 H new ATOM 497 N PHE A 36 -1.310 1.645 -11.054 1.00 0.00 N ATOM 498 CA PHE A 36 -0.695 2.688 -10.182 1.00 0.00 C ATOM 499 C PHE A 36 -1.823 3.551 -9.596 1.00 0.00 C ATOM 500 O PHE A 36 -2.364 4.409 -10.266 1.00 0.00 O ATOM 501 CB PHE A 36 0.233 3.560 -11.035 1.00 0.00 C ATOM 502 CG PHE A 36 1.558 2.860 -11.274 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.602 1.600 -11.884 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.747 3.487 -10.892 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.836 0.973 -12.107 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.978 2.860 -11.112 1.00 0.00 C ATOM 507 CZ PHE A 36 4.022 1.602 -11.719 1.00 0.00 C ATOM 0 H PHE A 36 -0.889 1.558 -11.979 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.121 2.230 -9.376 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.244 3.782 -11.990 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.405 4.513 -10.536 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.686 1.112 -12.182 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.715 4.460 -10.425 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.870 0.002 -12.579 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.894 3.348 -10.813 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.972 1.116 -11.888 1.00 0.00 H new ATOM 517 N VAL A 37 -2.207 3.303 -8.367 1.00 0.00 N ATOM 518 CA VAL A 37 -3.337 4.078 -7.755 1.00 0.00 C ATOM 519 C VAL A 37 -2.848 5.106 -6.740 1.00 0.00 C ATOM 520 O VAL A 37 -1.746 5.040 -6.232 1.00 0.00 O ATOM 521 CB VAL A 37 -4.282 3.121 -7.026 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.379 2.648 -7.982 1.00 0.00 C ATOM 523 CG2 VAL A 37 -3.497 1.910 -6.507 1.00 0.00 C ATOM 0 H VAL A 37 -1.788 2.598 -7.760 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.843 4.597 -8.569 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.737 3.643 -6.184 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.049 1.967 -7.458 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.944 3.508 -8.341 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -4.926 2.132 -8.829 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.175 1.232 -5.989 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.034 1.390 -7.346 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.723 2.247 -5.817 1.00 0.00 H new ATOM 533 N CYS A 38 -3.702 6.041 -6.420 1.00 0.00 N ATOM 534 CA CYS A 38 -3.357 7.081 -5.414 1.00 0.00 C ATOM 535 C CYS A 38 -3.699 6.536 -4.027 1.00 0.00 C ATOM 536 O CYS A 38 -4.777 6.024 -3.801 1.00 0.00 O ATOM 537 CB CYS A 38 -4.185 8.337 -5.688 1.00 0.00 C ATOM 538 SG CYS A 38 -3.676 9.672 -4.576 1.00 0.00 S ATOM 0 H CYS A 38 -4.636 6.127 -6.820 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.297 7.330 -5.469 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.056 8.648 -6.725 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.244 8.121 -5.549 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.257 10.779 -4.933 1.00 0.00 H new ATOM 543 N ALA A 39 -2.787 6.623 -3.105 1.00 0.00 N ATOM 544 CA ALA A 39 -3.048 6.092 -1.735 1.00 0.00 C ATOM 545 C ALA A 39 -4.240 6.821 -1.099 1.00 0.00 C ATOM 546 O ALA A 39 -4.665 6.488 -0.009 1.00 0.00 O ATOM 547 CB ALA A 39 -1.804 6.298 -0.866 1.00 0.00 C ATOM 0 H ALA A 39 -1.866 7.041 -3.238 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.280 5.029 -1.805 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.992 5.911 0.136 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.960 5.768 -1.307 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.574 7.362 -0.807 1.00 0.00 H new ATOM 553 N GLN A 40 -4.776 7.814 -1.763 1.00 0.00 N ATOM 554 CA GLN A 40 -5.932 8.566 -1.189 1.00 0.00 C ATOM 555 C GLN A 40 -7.140 8.467 -2.127 1.00 0.00 C ATOM 556 O GLN A 40 -8.148 7.881 -1.784 1.00 0.00 O ATOM 557 CB GLN A 40 -5.536 10.033 -1.006 1.00 0.00 C ATOM 558 CG GLN A 40 -4.144 10.111 -0.365 1.00 0.00 C ATOM 559 CD GLN A 40 -4.117 11.213 0.696 1.00 0.00 C ATOM 560 OE1 GLN A 40 -5.010 11.314 1.514 1.00 0.00 O ATOM 561 NE2 GLN A 40 -3.117 12.048 0.720 1.00 0.00 N ATOM 0 H GLN A 40 -4.462 8.136 -2.679 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.201 8.136 -0.224 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -5.534 10.543 -1.969 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.267 10.542 -0.378 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.889 9.153 0.088 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.393 10.312 -1.129 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.367 11.965 0.034 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.085 12.785 1.425 1.00 0.00 H new ATOM 570 N CYS A 41 -7.055 9.034 -3.304 1.00 0.00 N ATOM 571 CA CYS A 41 -8.212 8.963 -4.251 1.00 0.00 C ATOM 572 C CYS A 41 -8.282 7.564 -4.870 1.00 0.00 C ATOM 573 O CYS A 41 -9.260 7.201 -5.494 1.00 0.00 O ATOM 574 CB CYS A 41 -8.048 10.017 -5.352 1.00 0.00 C ATOM 575 SG CYS A 41 -6.746 9.508 -6.503 1.00 0.00 S ATOM 0 H CYS A 41 -6.240 9.540 -3.650 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.136 9.161 -3.708 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.989 10.146 -5.887 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.798 10.981 -4.910 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.495 10.478 -7.331 1.00 0.00 H new ATOM 580 N PHE A 42 -7.251 6.777 -4.692 1.00 0.00 N ATOM 581 CA PHE A 42 -7.236 5.390 -5.251 1.00 0.00 C ATOM 582 C PHE A 42 -7.454 5.418 -6.766 1.00 0.00 C ATOM 583 O PHE A 42 -7.770 4.410 -7.371 1.00 0.00 O ATOM 584 CB PHE A 42 -8.334 4.552 -4.588 1.00 0.00 C ATOM 585 CG PHE A 42 -8.198 4.637 -3.084 1.00 0.00 C ATOM 586 CD1 PHE A 42 -7.003 4.245 -2.464 1.00 0.00 C ATOM 587 CD2 PHE A 42 -9.265 5.108 -2.309 1.00 0.00 C ATOM 588 CE1 PHE A 42 -6.878 4.325 -1.072 1.00 0.00 C ATOM 589 CE2 PHE A 42 -9.139 5.187 -0.917 1.00 0.00 C ATOM 590 CZ PHE A 42 -7.946 4.795 -0.298 1.00 0.00 C ATOM 0 H PHE A 42 -6.410 7.039 -4.178 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.263 4.944 -5.046 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.316 4.912 -4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.259 3.514 -4.912 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.179 3.881 -3.060 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.186 5.411 -2.786 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.957 4.024 -0.595 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -9.963 5.551 -0.320 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.850 4.855 0.776 1.00 0.00 H new ATOM 600 N GLN A 43 -7.277 6.553 -7.390 1.00 0.00 N ATOM 601 CA GLN A 43 -7.463 6.619 -8.866 1.00 0.00 C ATOM 602 C GLN A 43 -6.252 5.962 -9.534 1.00 0.00 C ATOM 603 O GLN A 43 -5.118 6.247 -9.197 1.00 0.00 O ATOM 604 CB GLN A 43 -7.599 8.082 -9.315 1.00 0.00 C ATOM 605 CG GLN A 43 -6.218 8.738 -9.445 1.00 0.00 C ATOM 606 CD GLN A 43 -6.388 10.236 -9.707 1.00 0.00 C ATOM 607 OE1 GLN A 43 -6.235 11.045 -8.814 1.00 0.00 O ATOM 608 NE2 GLN A 43 -6.702 10.643 -10.907 1.00 0.00 N ATOM 0 H GLN A 43 -7.013 7.431 -6.943 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.373 6.093 -9.155 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.121 8.128 -10.271 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.204 8.634 -8.595 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -5.641 8.580 -8.534 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.659 8.277 -10.259 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -6.831 9.965 -11.658 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -6.818 11.639 -11.094 1.00 0.00 H new ATOM 617 N GLN A 44 -6.483 5.074 -10.464 1.00 0.00 N ATOM 618 CA GLN A 44 -5.345 4.389 -11.142 1.00 0.00 C ATOM 619 C GLN A 44 -4.755 5.315 -12.207 1.00 0.00 C ATOM 620 O GLN A 44 -5.372 6.281 -12.614 1.00 0.00 O ATOM 621 CB GLN A 44 -5.815 3.077 -11.794 1.00 0.00 C ATOM 622 CG GLN A 44 -7.346 3.033 -11.880 1.00 0.00 C ATOM 623 CD GLN A 44 -7.931 2.726 -10.497 1.00 0.00 C ATOM 624 OE1 GLN A 44 -7.459 1.846 -9.808 1.00 0.00 O ATOM 625 NE2 GLN A 44 -8.945 3.422 -10.061 1.00 0.00 N ATOM 0 H GLN A 44 -7.410 4.794 -10.783 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.583 4.152 -10.399 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.387 2.987 -12.792 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.454 2.227 -11.215 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.727 3.987 -12.243 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.658 2.272 -12.595 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.342 4.162 -10.640 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.340 3.226 -9.141 1.00 0.00 H new ATOM 634 N PHE A 45 -3.559 5.031 -12.652 1.00 0.00 N ATOM 635 CA PHE A 45 -2.914 5.893 -13.683 1.00 0.00 C ATOM 636 C PHE A 45 -2.285 5.005 -14.767 1.00 0.00 C ATOM 637 O PHE A 45 -1.493 4.135 -14.462 1.00 0.00 O ATOM 638 CB PHE A 45 -1.824 6.738 -13.012 1.00 0.00 C ATOM 639 CG PHE A 45 -1.740 8.088 -13.685 1.00 0.00 C ATOM 640 CD1 PHE A 45 -1.082 8.217 -14.914 1.00 0.00 C ATOM 641 CD2 PHE A 45 -2.320 9.211 -13.081 1.00 0.00 C ATOM 642 CE1 PHE A 45 -1.003 9.467 -15.538 1.00 0.00 C ATOM 643 CE2 PHE A 45 -2.240 10.461 -13.705 1.00 0.00 C ATOM 644 CZ PHE A 45 -1.581 10.589 -14.934 1.00 0.00 C ATOM 0 H PHE A 45 -3.000 4.236 -12.344 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.657 6.547 -14.140 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.047 6.862 -11.952 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.863 6.228 -13.077 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.635 7.352 -15.381 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.829 9.112 -12.134 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.496 9.566 -16.486 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.686 11.327 -13.239 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.519 11.554 -15.416 1.00 0.00 H new ATOM 654 N PRO A 46 -2.657 5.250 -16.007 1.00 0.00 N ATOM 655 CA PRO A 46 -2.133 4.478 -17.151 1.00 0.00 C ATOM 656 C PRO A 46 -0.613 4.642 -17.248 1.00 0.00 C ATOM 657 O PRO A 46 -0.007 5.340 -16.459 1.00 0.00 O ATOM 658 CB PRO A 46 -2.822 5.079 -18.383 1.00 0.00 C ATOM 659 CG PRO A 46 -3.743 6.228 -17.896 1.00 0.00 C ATOM 660 CD PRO A 46 -3.623 6.307 -16.366 1.00 0.00 C ATOM 0 HA PRO A 46 -2.330 3.410 -17.055 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.082 5.456 -19.089 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.403 4.319 -18.905 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -3.449 7.173 -18.352 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.776 6.041 -18.189 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.272 7.288 -16.047 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.587 6.142 -15.885 1.00 0.00 H new ATOM 668 N GLU A 47 0.004 3.995 -18.207 1.00 0.00 N ATOM 669 CA GLU A 47 1.490 4.094 -18.366 1.00 0.00 C ATOM 670 C GLU A 47 2.178 3.325 -17.231 1.00 0.00 C ATOM 671 O GLU A 47 3.252 2.781 -17.400 1.00 0.00 O ATOM 672 CB GLU A 47 1.923 5.576 -18.365 1.00 0.00 C ATOM 673 CG GLU A 47 2.747 5.906 -17.110 1.00 0.00 C ATOM 674 CD GLU A 47 2.858 7.424 -16.955 1.00 0.00 C ATOM 675 OE1 GLU A 47 1.898 8.025 -16.498 1.00 0.00 O ATOM 676 OE2 GLU A 47 3.901 7.961 -17.292 1.00 0.00 O ATOM 0 H GLU A 47 -0.461 3.398 -18.891 1.00 0.00 H new ATOM 0 HA GLU A 47 1.786 3.653 -19.318 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.512 5.788 -19.258 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.042 6.216 -18.405 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.274 5.474 -16.228 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.740 5.464 -17.188 1.00 0.00 H new ATOM 683 N GLY A 48 1.565 3.277 -16.075 1.00 0.00 N ATOM 684 CA GLY A 48 2.172 2.549 -14.928 1.00 0.00 C ATOM 685 C GLY A 48 3.334 3.364 -14.361 1.00 0.00 C ATOM 686 O GLY A 48 4.448 2.886 -14.270 1.00 0.00 O ATOM 0 H GLY A 48 0.665 3.715 -15.879 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.423 2.378 -14.155 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.525 1.570 -15.251 1.00 0.00 H new ATOM 690 N LEU A 49 3.085 4.591 -13.979 1.00 0.00 N ATOM 691 CA LEU A 49 4.180 5.435 -13.418 1.00 0.00 C ATOM 692 C LEU A 49 3.620 6.774 -12.934 1.00 0.00 C ATOM 693 O LEU A 49 3.026 7.523 -13.685 1.00 0.00 O ATOM 694 CB LEU A 49 5.239 5.692 -14.501 1.00 0.00 C ATOM 695 CG LEU A 49 6.637 5.690 -13.870 1.00 0.00 C ATOM 696 CD1 LEU A 49 7.696 5.638 -14.974 1.00 0.00 C ATOM 697 CD2 LEU A 49 6.830 6.964 -13.040 1.00 0.00 C ATOM 0 H LEU A 49 2.172 5.043 -14.032 1.00 0.00 H new ATOM 0 HA LEU A 49 4.632 4.910 -12.576 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.177 4.925 -15.273 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.051 6.649 -14.987 1.00 0.00 H new ATOM 0 HG LEU A 49 6.739 4.818 -13.224 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.689 5.637 -14.525 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.563 4.731 -15.564 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.591 6.509 -15.620 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.824 6.960 -12.593 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.725 7.837 -13.684 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.078 7.002 -12.252 1.00 0.00 H new ATOM 709 N PHE A 50 3.830 7.080 -11.681 1.00 0.00 N ATOM 710 CA PHE A 50 3.346 8.376 -11.121 1.00 0.00 C ATOM 711 C PHE A 50 4.189 8.724 -9.890 1.00 0.00 C ATOM 712 O PHE A 50 5.369 8.433 -9.844 1.00 0.00 O ATOM 713 CB PHE A 50 1.850 8.288 -10.756 1.00 0.00 C ATOM 714 CG PHE A 50 1.556 7.168 -9.763 1.00 0.00 C ATOM 715 CD1 PHE A 50 2.582 6.382 -9.213 1.00 0.00 C ATOM 716 CD2 PHE A 50 0.224 6.915 -9.397 1.00 0.00 C ATOM 717 CE1 PHE A 50 2.271 5.356 -8.312 1.00 0.00 C ATOM 718 CE2 PHE A 50 -0.076 5.889 -8.492 1.00 0.00 C ATOM 719 CZ PHE A 50 0.947 5.113 -7.954 1.00 0.00 C ATOM 0 H PHE A 50 4.320 6.482 -11.016 1.00 0.00 H new ATOM 0 HA PHE A 50 3.453 9.162 -11.869 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.526 9.239 -10.333 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.267 8.128 -11.663 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.610 6.569 -9.485 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.572 7.514 -9.815 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.061 4.751 -7.893 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.102 5.700 -8.211 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.714 4.321 -7.258 1.00 0.00 H new ATOM 729 N TYR A 51 3.607 9.335 -8.895 1.00 0.00 N ATOM 730 CA TYR A 51 4.399 9.686 -7.680 1.00 0.00 C ATOM 731 C TYR A 51 4.344 8.520 -6.685 1.00 0.00 C ATOM 732 O TYR A 51 3.905 8.662 -5.559 1.00 0.00 O ATOM 733 CB TYR A 51 3.833 10.962 -7.049 1.00 0.00 C ATOM 734 CG TYR A 51 4.812 12.092 -7.261 1.00 0.00 C ATOM 735 CD1 TYR A 51 6.003 12.126 -6.527 1.00 0.00 C ATOM 736 CD2 TYR A 51 4.533 13.100 -8.192 1.00 0.00 C ATOM 737 CE1 TYR A 51 6.915 13.169 -6.722 1.00 0.00 C ATOM 738 CE2 TYR A 51 5.445 14.143 -8.387 1.00 0.00 C ATOM 739 CZ TYR A 51 6.637 14.177 -7.652 1.00 0.00 C ATOM 740 OH TYR A 51 7.536 15.206 -7.844 1.00 0.00 O ATOM 0 H TYR A 51 2.624 9.605 -8.869 1.00 0.00 H new ATOM 0 HA TYR A 51 5.439 9.866 -7.954 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.871 11.209 -7.497 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.659 10.810 -5.984 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.218 11.347 -5.810 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.614 13.072 -8.759 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.834 13.196 -6.155 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.230 14.922 -9.104 1.00 0.00 H new ATOM 0 HH TYR A 51 7.190 15.820 -8.525 1.00 0.00 H new ATOM 750 N GLU A 52 4.794 7.363 -7.101 1.00 0.00 N ATOM 751 CA GLU A 52 4.780 6.176 -6.197 1.00 0.00 C ATOM 752 C GLU A 52 5.771 6.399 -5.042 1.00 0.00 C ATOM 753 O GLU A 52 6.665 7.218 -5.135 1.00 0.00 O ATOM 754 CB GLU A 52 5.164 4.927 -7.012 1.00 0.00 C ATOM 755 CG GLU A 52 6.671 4.656 -6.924 1.00 0.00 C ATOM 756 CD GLU A 52 7.004 3.973 -5.596 1.00 0.00 C ATOM 757 OE1 GLU A 52 6.204 3.167 -5.145 1.00 0.00 O ATOM 758 OE2 GLU A 52 8.054 4.271 -5.050 1.00 0.00 O ATOM 0 H GLU A 52 5.172 7.190 -8.033 1.00 0.00 H new ATOM 0 HA GLU A 52 3.786 6.033 -5.774 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.613 4.063 -6.641 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.876 5.065 -8.054 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.984 4.025 -7.755 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.223 5.592 -7.009 1.00 0.00 H new ATOM 765 N PHE A 53 5.619 5.679 -3.954 1.00 0.00 N ATOM 766 CA PHE A 53 6.557 5.860 -2.801 1.00 0.00 C ATOM 767 C PHE A 53 6.602 4.589 -1.940 1.00 0.00 C ATOM 768 O PHE A 53 5.902 3.626 -2.189 1.00 0.00 O ATOM 769 CB PHE A 53 6.095 7.048 -1.948 1.00 0.00 C ATOM 770 CG PHE A 53 7.111 8.165 -2.038 1.00 0.00 C ATOM 771 CD1 PHE A 53 8.243 8.149 -1.212 1.00 0.00 C ATOM 772 CD2 PHE A 53 6.923 9.215 -2.945 1.00 0.00 C ATOM 773 CE1 PHE A 53 9.184 9.183 -1.294 1.00 0.00 C ATOM 774 CE2 PHE A 53 7.865 10.248 -3.027 1.00 0.00 C ATOM 775 CZ PHE A 53 8.995 10.232 -2.202 1.00 0.00 C ATOM 0 H PHE A 53 4.891 4.979 -3.816 1.00 0.00 H new ATOM 0 HA PHE A 53 7.558 6.054 -3.187 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.122 7.399 -2.293 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.972 6.737 -0.910 1.00 0.00 H new ATOM 0 HD1 PHE A 53 8.390 7.339 -0.512 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.051 9.228 -3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 53 10.056 9.171 -0.657 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.719 11.057 -3.727 1.00 0.00 H new ATOM 0 HZ PHE A 53 9.721 11.029 -2.266 1.00 0.00 H new ATOM 785 N GLU A 54 7.444 4.589 -0.937 1.00 0.00 N ATOM 786 CA GLU A 54 7.589 3.396 -0.049 1.00 0.00 C ATOM 787 C GLU A 54 6.316 3.146 0.763 1.00 0.00 C ATOM 788 O GLU A 54 5.932 3.938 1.602 1.00 0.00 O ATOM 789 CB GLU A 54 8.766 3.620 0.909 1.00 0.00 C ATOM 790 CG GLU A 54 8.719 5.048 1.472 1.00 0.00 C ATOM 791 CD GLU A 54 8.947 5.010 2.985 1.00 0.00 C ATOM 792 OE1 GLU A 54 10.094 5.080 3.394 1.00 0.00 O ATOM 793 OE2 GLU A 54 7.970 4.912 3.708 1.00 0.00 O ATOM 0 H GLU A 54 8.045 5.376 -0.693 1.00 0.00 H new ATOM 0 HA GLU A 54 7.770 2.523 -0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.725 2.897 1.724 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.708 3.457 0.385 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.481 5.664 0.994 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.755 5.506 1.251 1.00 0.00 H new ATOM 800 N GLY A 55 5.675 2.029 0.531 1.00 0.00 N ATOM 801 CA GLY A 55 4.440 1.688 1.296 1.00 0.00 C ATOM 802 C GLY A 55 3.306 2.648 0.944 1.00 0.00 C ATOM 803 O GLY A 55 2.197 2.501 1.422 1.00 0.00 O ATOM 0 H GLY A 55 5.957 1.334 -0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 55 4.139 0.664 1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.644 1.735 2.366 1.00 0.00 H new ATOM 807 N ARG A 56 3.566 3.629 0.123 1.00 0.00 N ATOM 808 CA ARG A 56 2.493 4.597 -0.242 1.00 0.00 C ATOM 809 C ARG A 56 2.693 5.068 -1.681 1.00 0.00 C ATOM 810 O ARG A 56 3.785 5.407 -2.083 1.00 0.00 O ATOM 811 CB ARG A 56 2.555 5.811 0.695 1.00 0.00 C ATOM 812 CG ARG A 56 1.879 5.483 2.033 1.00 0.00 C ATOM 813 CD ARG A 56 0.364 5.373 1.836 1.00 0.00 C ATOM 814 NE ARG A 56 -0.003 3.944 1.606 1.00 0.00 N ATOM 815 CZ ARG A 56 -1.249 3.559 1.682 1.00 0.00 C ATOM 816 NH1 ARG A 56 -2.188 4.424 1.955 1.00 0.00 N ATOM 817 NH2 ARG A 56 -1.555 2.308 1.482 1.00 0.00 N ATOM 0 H ARG A 56 4.473 3.802 -0.310 1.00 0.00 H new ATOM 0 HA ARG A 56 1.524 4.108 -0.148 1.00 0.00 H new ATOM 0 HB2 ARG A 56 3.593 6.096 0.864 1.00 0.00 H new ATOM 0 HB3 ARG A 56 2.062 6.664 0.230 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.272 4.547 2.430 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.104 6.259 2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.157 5.757 2.713 1.00 0.00 H new ATOM 0 HD3 ARG A 56 0.051 5.982 0.987 1.00 0.00 H new ATOM 0 HE ARG A 56 0.725 3.263 1.388 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -1.950 5.404 2.110 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.160 4.120 2.014 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -0.822 1.632 1.267 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -2.527 2.005 1.541 1.00 0.00 H new ATOM 831 N LYS A 57 1.640 5.108 -2.449 1.00 0.00 N ATOM 832 CA LYS A 57 1.756 5.577 -3.859 1.00 0.00 C ATOM 833 C LYS A 57 0.848 6.792 -4.045 1.00 0.00 C ATOM 834 O LYS A 57 -0.194 6.896 -3.430 1.00 0.00 O ATOM 835 CB LYS A 57 1.342 4.479 -4.857 1.00 0.00 C ATOM 836 CG LYS A 57 0.896 3.192 -4.143 1.00 0.00 C ATOM 837 CD LYS A 57 -0.410 2.693 -4.772 1.00 0.00 C ATOM 838 CE LYS A 57 -1.610 3.265 -4.015 1.00 0.00 C ATOM 839 NZ LYS A 57 -1.280 4.611 -3.478 1.00 0.00 N ATOM 0 H LYS A 57 0.701 4.835 -2.160 1.00 0.00 H new ATOM 0 HA LYS A 57 2.797 5.834 -4.054 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.530 4.846 -5.484 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.179 4.256 -5.518 1.00 0.00 H new ATOM 0 HG2 LYS A 57 1.669 2.428 -4.228 1.00 0.00 H new ATOM 0 HG3 LYS A 57 0.752 3.383 -3.080 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -0.455 2.991 -5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.441 1.604 -4.749 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.471 3.331 -4.680 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.887 2.597 -3.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.122 5.020 -3.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.515 4.528 -2.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.972 5.229 -4.256 1.00 0.00 H new ATOM 853 N TYR A 58 1.233 7.717 -4.880 1.00 0.00 N ATOM 854 CA TYR A 58 0.387 8.926 -5.095 1.00 0.00 C ATOM 855 C TYR A 58 0.415 9.314 -6.568 1.00 0.00 C ATOM 856 O TYR A 58 1.463 9.406 -7.173 1.00 0.00 O ATOM 857 CB TYR A 58 0.939 10.090 -4.265 1.00 0.00 C ATOM 858 CG TYR A 58 0.821 9.767 -2.795 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.418 9.869 -2.143 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.955 9.361 -2.081 1.00 0.00 C ATOM 861 CE1 TYR A 58 -0.516 9.567 -0.780 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.855 9.059 -0.720 1.00 0.00 C ATOM 863 CZ TYR A 58 0.620 9.162 -0.068 1.00 0.00 C ATOM 864 OH TYR A 58 0.521 8.863 1.275 1.00 0.00 O ATOM 0 H TYR A 58 2.096 7.689 -5.423 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.636 8.706 -4.791 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.982 10.272 -4.525 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.390 11.004 -4.492 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.294 10.180 -2.692 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.908 9.281 -2.583 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.468 9.646 -0.277 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.731 8.746 -0.171 1.00 0.00 H new ATOM 0 HH TYR A 58 1.400 8.598 1.617 1.00 0.00 H new ATOM 874 N CYS A 59 -0.726 9.564 -7.148 1.00 0.00 N ATOM 875 CA CYS A 59 -0.749 9.974 -8.576 1.00 0.00 C ATOM 876 C CYS A 59 -0.428 11.465 -8.648 1.00 0.00 C ATOM 877 O CYS A 59 -0.260 12.116 -7.633 1.00 0.00 O ATOM 878 CB CYS A 59 -2.133 9.709 -9.177 1.00 0.00 C ATOM 879 SG CYS A 59 -3.404 10.467 -8.135 1.00 0.00 S ATOM 0 H CYS A 59 -1.638 9.502 -6.696 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.014 9.402 -9.142 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.186 10.116 -10.187 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.306 8.636 -9.257 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.857 10.926 -7.049 1.00 0.00 H new ATOM 884 N GLU A 60 -0.339 12.016 -9.825 1.00 0.00 N ATOM 885 CA GLU A 60 -0.028 13.469 -9.940 1.00 0.00 C ATOM 886 C GLU A 60 -1.083 14.276 -9.176 1.00 0.00 C ATOM 887 O GLU A 60 -0.875 15.424 -8.846 1.00 0.00 O ATOM 888 CB GLU A 60 -0.030 13.879 -11.417 1.00 0.00 C ATOM 889 CG GLU A 60 0.622 15.259 -11.577 1.00 0.00 C ATOM 890 CD GLU A 60 2.063 15.216 -11.056 1.00 0.00 C ATOM 891 OE1 GLU A 60 2.889 14.597 -11.707 1.00 0.00 O ATOM 892 OE2 GLU A 60 2.314 15.802 -10.016 1.00 0.00 O ATOM 0 H GLU A 60 -0.467 11.526 -10.710 1.00 0.00 H new ATOM 0 HA GLU A 60 0.956 13.667 -9.515 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.511 13.141 -12.009 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -1.052 13.904 -11.795 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.613 15.556 -12.626 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.050 16.008 -11.029 1.00 0.00 H new ATOM 899 N HIS A 61 -2.214 13.682 -8.892 1.00 0.00 N ATOM 900 CA HIS A 61 -3.286 14.416 -8.153 1.00 0.00 C ATOM 901 C HIS A 61 -2.847 14.683 -6.708 1.00 0.00 C ATOM 902 O HIS A 61 -2.656 15.813 -6.309 1.00 0.00 O ATOM 903 CB HIS A 61 -4.579 13.577 -8.163 1.00 0.00 C ATOM 904 CG HIS A 61 -5.274 13.667 -6.824 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.402 12.576 -5.968 1.00 0.00 N ATOM 906 CD2 HIS A 61 -5.863 14.722 -6.172 1.00 0.00 C ATOM 907 CE1 HIS A 61 -6.040 13.004 -4.864 1.00 0.00 C ATOM 908 NE2 HIS A 61 -6.345 14.302 -4.937 1.00 0.00 N ATOM 0 H HIS A 61 -2.442 12.719 -9.140 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.469 15.372 -8.643 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.244 13.932 -8.950 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.344 12.537 -8.389 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.940 15.727 -6.560 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.277 12.374 -4.020 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -6.828 14.865 -4.237 1.00 0.00 H new ATOM 916 N ASP A 62 -2.712 13.654 -5.920 1.00 0.00 N ATOM 917 CA ASP A 62 -2.312 13.850 -4.499 1.00 0.00 C ATOM 918 C ASP A 62 -1.035 14.679 -4.422 1.00 0.00 C ATOM 919 O ASP A 62 -0.925 15.596 -3.633 1.00 0.00 O ATOM 920 CB ASP A 62 -2.068 12.492 -3.849 1.00 0.00 C ATOM 921 CG ASP A 62 -2.662 12.491 -2.443 1.00 0.00 C ATOM 922 OD1 ASP A 62 -3.875 12.451 -2.332 1.00 0.00 O ATOM 923 OD2 ASP A 62 -1.890 12.537 -1.500 1.00 0.00 O ATOM 0 H ASP A 62 -2.862 12.684 -6.199 1.00 0.00 H new ATOM 0 HA ASP A 62 -3.111 14.374 -3.975 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -2.522 11.703 -4.448 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -0.999 12.284 -3.805 1.00 0.00 H new ATOM 928 N PHE A 63 -0.064 14.355 -5.226 1.00 0.00 N ATOM 929 CA PHE A 63 1.213 15.111 -5.185 1.00 0.00 C ATOM 930 C PHE A 63 1.006 16.552 -5.669 1.00 0.00 C ATOM 931 O PHE A 63 1.621 17.466 -5.152 1.00 0.00 O ATOM 932 CB PHE A 63 2.254 14.398 -6.050 1.00 0.00 C ATOM 933 CG PHE A 63 3.502 14.171 -5.226 1.00 0.00 C ATOM 934 CD1 PHE A 63 3.600 13.042 -4.404 1.00 0.00 C ATOM 935 CD2 PHE A 63 4.553 15.096 -5.272 1.00 0.00 C ATOM 936 CE1 PHE A 63 4.750 12.835 -3.632 1.00 0.00 C ATOM 937 CE2 PHE A 63 5.702 14.889 -4.499 1.00 0.00 C ATOM 938 CZ PHE A 63 5.801 13.758 -3.679 1.00 0.00 C ATOM 0 H PHE A 63 -0.101 13.599 -5.910 1.00 0.00 H new ATOM 0 HA PHE A 63 1.569 15.152 -4.156 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.860 13.447 -6.407 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.487 14.997 -6.930 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.788 12.330 -4.365 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.477 15.969 -5.904 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.826 11.963 -3.000 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.512 15.602 -4.535 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.688 13.598 -3.083 1.00 0.00 H new ATOM 948 N GLN A 64 0.145 16.785 -6.635 1.00 0.00 N ATOM 949 CA GLN A 64 -0.061 18.195 -7.091 1.00 0.00 C ATOM 950 C GLN A 64 -1.016 18.898 -6.127 1.00 0.00 C ATOM 951 O GLN A 64 -1.255 20.086 -6.226 1.00 0.00 O ATOM 952 CB GLN A 64 -0.621 18.231 -8.521 1.00 0.00 C ATOM 953 CG GLN A 64 -2.129 17.942 -8.518 1.00 0.00 C ATOM 954 CD GLN A 64 -2.901 19.232 -8.803 1.00 0.00 C ATOM 955 OE1 GLN A 64 -3.531 19.785 -7.924 1.00 0.00 O ATOM 956 NE2 GLN A 64 -2.881 19.738 -10.006 1.00 0.00 N ATOM 0 H GLN A 64 -0.410 16.077 -7.116 1.00 0.00 H new ATOM 0 HA GLN A 64 0.899 18.712 -7.096 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -0.433 19.208 -8.966 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -0.105 17.495 -9.138 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.367 17.190 -9.271 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.429 17.533 -7.553 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.352 19.275 -10.745 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -3.394 20.597 -10.207 1.00 0.00 H new ATOM 965 N MET A 65 -1.530 18.173 -5.172 1.00 0.00 N ATOM 966 CA MET A 65 -2.434 18.785 -4.164 1.00 0.00 C ATOM 967 C MET A 65 -1.539 19.412 -3.107 1.00 0.00 C ATOM 968 O MET A 65 -1.816 20.470 -2.577 1.00 0.00 O ATOM 969 CB MET A 65 -3.325 17.709 -3.531 1.00 0.00 C ATOM 970 CG MET A 65 -4.700 17.714 -4.206 1.00 0.00 C ATOM 971 SD MET A 65 -5.864 16.755 -3.206 1.00 0.00 S ATOM 972 CE MET A 65 -7.376 17.272 -4.054 1.00 0.00 C ATOM 0 H MET A 65 -1.360 17.175 -5.048 1.00 0.00 H new ATOM 0 HA MET A 65 -3.088 19.529 -4.620 1.00 0.00 H new ATOM 0 HB2 MET A 65 -2.860 16.729 -3.638 1.00 0.00 H new ATOM 0 HB3 MET A 65 -3.433 17.895 -2.462 1.00 0.00 H new ATOM 0 HG2 MET A 65 -5.058 18.737 -4.319 1.00 0.00 H new ATOM 0 HG3 MET A 65 -4.627 17.289 -5.207 1.00 0.00 H new ATOM 0 HE1 MET A 65 -8.236 16.789 -3.590 1.00 0.00 H new ATOM 0 HE2 MET A 65 -7.483 18.354 -3.979 1.00 0.00 H new ATOM 0 HE3 MET A 65 -7.321 16.984 -5.104 1.00 0.00 H new ATOM 982 N LEU A 66 -0.434 18.767 -2.837 1.00 0.00 N ATOM 983 CA LEU A 66 0.539 19.313 -1.856 1.00 0.00 C ATOM 984 C LEU A 66 1.356 20.359 -2.604 1.00 0.00 C ATOM 985 O LEU A 66 1.377 21.522 -2.255 1.00 0.00 O ATOM 986 CB LEU A 66 1.475 18.198 -1.369 1.00 0.00 C ATOM 987 CG LEU A 66 0.710 16.876 -1.271 1.00 0.00 C ATOM 988 CD1 LEU A 66 1.651 15.774 -0.777 1.00 0.00 C ATOM 989 CD2 LEU A 66 -0.462 17.022 -0.294 1.00 0.00 C ATOM 0 H LEU A 66 -0.166 17.878 -3.260 1.00 0.00 H new ATOM 0 HA LEU A 66 0.029 19.736 -0.990 1.00 0.00 H new ATOM 0 HB2 LEU A 66 2.315 18.091 -2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.890 18.460 -0.396 1.00 0.00 H new ATOM 0 HG LEU A 66 0.325 16.613 -2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 66 1.105 14.833 -0.708 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.479 15.662 -1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.040 16.041 0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -1.002 16.077 -0.229 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.083 17.291 0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.136 17.802 -0.649 1.00 0.00 H new ATOM 1001 N PHE A 67 2.000 19.932 -3.664 1.00 0.00 N ATOM 1002 CA PHE A 67 2.808 20.856 -4.506 1.00 0.00 C ATOM 1003 C PHE A 67 3.661 20.028 -5.473 1.00 0.00 C ATOM 1004 O PHE A 67 4.702 19.512 -5.112 1.00 0.00 O ATOM 1005 CB PHE A 67 3.725 21.728 -3.633 1.00 0.00 C ATOM 1006 CG PHE A 67 3.389 23.189 -3.843 1.00 0.00 C ATOM 1007 CD1 PHE A 67 3.524 23.762 -5.113 1.00 0.00 C ATOM 1008 CD2 PHE A 67 2.944 23.968 -2.768 1.00 0.00 C ATOM 1009 CE1 PHE A 67 3.213 25.113 -5.308 1.00 0.00 C ATOM 1010 CE2 PHE A 67 2.634 25.319 -2.962 1.00 0.00 C ATOM 1011 CZ PHE A 67 2.769 25.892 -4.234 1.00 0.00 C ATOM 0 H PHE A 67 1.996 18.963 -3.983 1.00 0.00 H new ATOM 0 HA PHE A 67 2.135 21.511 -5.060 1.00 0.00 H new ATOM 0 HB2 PHE A 67 3.602 21.464 -2.583 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.769 21.544 -3.888 1.00 0.00 H new ATOM 0 HD1 PHE A 67 3.868 23.162 -5.942 1.00 0.00 H new ATOM 0 HD2 PHE A 67 2.840 23.526 -1.788 1.00 0.00 H new ATOM 0 HE1 PHE A 67 3.316 25.554 -6.288 1.00 0.00 H new ATOM 0 HE2 PHE A 67 2.291 25.919 -2.132 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.530 26.934 -4.385 1.00 0.00 H new