USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 466 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 48 CYS SG : rot 147:sc= 0.535 USER MOD Set 1.2: A 50 HIS : no HD1:sc= -1.77 K(o=-4.8,f=-12!) USER MOD Set 1.3: A 51 CYS SG : rot 180:sc= 1.09 USER MOD Set 1.4: A 53 THR OG1 : rot 93:sc= 0.962 USER MOD Set 1.5: A 64 HIS : no HE2:sc= -2.36! K(o=-4.8!,f=-5.5) USER MOD Set 1.6: A 69 HIS :FLIP no HD1:sc= -1.85 F(o=-5.9,f=-4.8) USER MOD Set 1.7: A 71 TYR OH : rot 180:sc= -1.42 USER MOD Set 2.1: A 45 LYS NZ :NH3+ -163:sc= 0 (180deg=0) USER MOD Set 2.2: A 47 HIS :FLIP no HD1:sc= -0.262 F(o=-0.79,f=-0.26) USER MOD Set 3.1: A 18 CYS SG : rot 174:sc= -2.36 USER MOD Set 3.2: A 21 CYS SG : rot -51:sc= -0.126 USER MOD Set 3.3: A 34 HIS : no HD1:sc= 0.202 K(o=-11,f=-17!) USER MOD Set 3.4: A 39 HIS :FLIP no HD1:sc= -8.69! C(o=-12!,f=-11!) USER MOD Single : A 14 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0739) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.359 X(o=-0.36,f=-0.013) USER MOD Single : A 26 THR OG1 : rot -9:sc= 0.184! USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0803 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 154:sc= -2.27 (180deg=-4.77!) USER MOD Single : A 32 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000951) USER MOD Single : A 33 MET CE :methyl -157:sc= -0.364 (180deg=-1.54) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -170:sc= -0.955 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 58 LYS NZ :NH3+ -157:sc= -0.11 (180deg=-0.799) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.0176 X(o=-0.018,f=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -9.137 -5.563 -7.462 1.00 0.00 N ATOM 155 CA LYS A 14 -8.055 -4.773 -6.886 1.00 0.00 C ATOM 156 C LYS A 14 -8.037 -4.902 -5.366 1.00 0.00 C ATOM 157 O LYS A 14 -8.763 -4.210 -4.652 1.00 0.00 O ATOM 158 CB LYS A 14 -8.202 -3.302 -7.282 1.00 0.00 C ATOM 159 CG LYS A 14 -8.364 -3.088 -8.777 1.00 0.00 C ATOM 160 CD LYS A 14 -8.278 -1.616 -9.142 1.00 0.00 C ATOM 161 CE LYS A 14 -8.358 -1.409 -10.647 1.00 0.00 C ATOM 162 NZ LYS A 14 -9.681 -1.819 -11.194 1.00 0.00 N ATOM 0 HA LYS A 14 -7.112 -5.155 -7.277 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.065 -2.880 -6.767 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.326 -2.752 -6.938 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.592 -3.642 -9.311 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.325 -3.489 -9.101 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.087 -1.072 -8.655 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.343 -1.201 -8.766 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.179 -0.359 -10.879 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.570 -1.983 -11.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.745 -1.539 -12.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.784 -2.851 -11.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.439 -1.354 -10.654 1.00 0.00 H new ATOM 176 N PRO A 15 -7.187 -5.807 -4.858 1.00 0.00 N ATOM 177 CA PRO A 15 -7.053 -6.045 -3.418 1.00 0.00 C ATOM 178 C PRO A 15 -6.393 -4.875 -2.695 1.00 0.00 C ATOM 179 O PRO A 15 -6.124 -4.946 -1.496 1.00 0.00 O ATOM 180 CB PRO A 15 -6.163 -7.288 -3.345 1.00 0.00 C ATOM 181 CG PRO A 15 -5.383 -7.271 -4.615 1.00 0.00 C ATOM 182 CD PRO A 15 -6.291 -6.666 -5.650 1.00 0.00 C ATOM 0 HA PRO A 15 -8.022 -6.168 -2.934 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.506 -7.254 -2.476 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.759 -8.197 -3.258 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.471 -6.684 -4.505 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.081 -8.279 -4.901 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.732 -6.091 -6.388 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.845 -7.431 -6.195 1.00 0.00 H new ATOM 190 N TYR A 16 -6.136 -3.800 -3.432 1.00 0.00 N ATOM 191 CA TYR A 16 -5.506 -2.616 -2.862 1.00 0.00 C ATOM 192 C TYR A 16 -6.290 -1.356 -3.219 1.00 0.00 C ATOM 193 O TYR A 16 -6.951 -1.297 -4.255 1.00 0.00 O ATOM 194 CB TYR A 16 -4.065 -2.490 -3.357 1.00 0.00 C ATOM 195 CG TYR A 16 -3.124 -3.503 -2.745 1.00 0.00 C ATOM 196 CD1 TYR A 16 -2.572 -3.295 -1.486 1.00 0.00 C ATOM 197 CD2 TYR A 16 -2.785 -4.666 -3.424 1.00 0.00 C ATOM 198 CE1 TYR A 16 -1.711 -4.217 -0.923 1.00 0.00 C ATOM 199 CE2 TYR A 16 -1.926 -5.594 -2.868 1.00 0.00 C ATOM 200 CZ TYR A 16 -1.392 -5.365 -1.618 1.00 0.00 C ATOM 201 OH TYR A 16 -0.535 -6.287 -1.061 1.00 0.00 O ATOM 0 H TYR A 16 -6.354 -3.725 -4.425 1.00 0.00 H new ATOM 0 HA TYR A 16 -5.502 -2.725 -1.777 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.051 -2.602 -4.441 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.700 -1.487 -3.135 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.821 -2.398 -0.939 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.200 -4.848 -4.404 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.290 -4.040 0.056 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.674 -6.494 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.416 -7.038 -1.679 1.00 0.00 H new ATOM 211 N GLU A 17 -6.211 -0.352 -2.352 1.00 0.00 N ATOM 212 CA GLU A 17 -6.912 0.907 -2.575 1.00 0.00 C ATOM 213 C GLU A 17 -6.354 2.008 -1.679 1.00 0.00 C ATOM 214 O GLU A 17 -5.894 1.746 -0.567 1.00 0.00 O ATOM 215 CB GLU A 17 -8.411 0.734 -2.316 1.00 0.00 C ATOM 216 CG GLU A 17 -9.212 2.012 -2.500 1.00 0.00 C ATOM 217 CD GLU A 17 -10.572 1.948 -1.834 1.00 0.00 C ATOM 218 OE1 GLU A 17 -10.657 1.423 -0.704 1.00 0.00 O ATOM 219 OE2 GLU A 17 -11.553 2.425 -2.443 1.00 0.00 O ATOM 0 H GLU A 17 -5.669 -0.386 -1.489 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.761 1.198 -3.614 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.802 -0.030 -2.989 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.556 0.368 -1.300 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.650 2.851 -2.090 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.342 2.205 -3.565 1.00 0.00 H new ATOM 226 N CYS A 18 -6.397 3.242 -2.170 1.00 0.00 N ATOM 227 CA CYS A 18 -5.894 4.384 -1.416 1.00 0.00 C ATOM 228 C CYS A 18 -6.904 4.825 -0.361 1.00 0.00 C ATOM 229 O CYS A 18 -8.071 5.071 -0.668 1.00 0.00 O ATOM 230 CB CYS A 18 -5.584 5.548 -2.360 1.00 0.00 C ATOM 231 SG CYS A 18 -4.758 6.958 -1.554 1.00 0.00 S ATOM 0 H CYS A 18 -6.775 3.477 -3.088 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.977 4.080 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.952 5.186 -3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.514 5.894 -2.810 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.415 7.832 -2.453 1.00 0.00 H new ATOM 236 N TYR A 19 -6.447 4.924 0.882 1.00 0.00 N ATOM 237 CA TYR A 19 -7.310 5.334 1.984 1.00 0.00 C ATOM 238 C TYR A 19 -7.394 6.855 2.073 1.00 0.00 C ATOM 239 O TYR A 19 -7.847 7.404 3.078 1.00 0.00 O ATOM 240 CB TYR A 19 -6.793 4.762 3.305 1.00 0.00 C ATOM 241 CG TYR A 19 -5.289 4.830 3.447 1.00 0.00 C ATOM 242 CD1 TYR A 19 -4.650 6.038 3.697 1.00 0.00 C ATOM 243 CD2 TYR A 19 -4.509 3.687 3.331 1.00 0.00 C ATOM 244 CE1 TYR A 19 -3.276 6.105 3.827 1.00 0.00 C ATOM 245 CE2 TYR A 19 -3.134 3.744 3.461 1.00 0.00 C ATOM 246 CZ TYR A 19 -2.523 4.955 3.708 1.00 0.00 C ATOM 247 OH TYR A 19 -1.154 5.018 3.838 1.00 0.00 O ATOM 0 H TYR A 19 -5.484 4.726 1.152 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.310 4.943 1.794 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.252 5.305 4.131 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.111 3.723 3.391 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.237 6.940 3.791 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.985 2.737 3.136 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.794 7.052 4.021 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.542 2.845 3.370 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.773 4.122 3.728 1.00 0.00 H new ATOM 257 N ILE A 20 -6.956 7.528 1.015 1.00 0.00 N ATOM 258 CA ILE A 20 -6.983 8.985 0.973 1.00 0.00 C ATOM 259 C ILE A 20 -7.994 9.486 -0.053 1.00 0.00 C ATOM 260 O ILE A 20 -8.856 10.308 0.259 1.00 0.00 O ATOM 261 CB ILE A 20 -5.596 9.564 0.636 1.00 0.00 C ATOM 262 CG1 ILE A 20 -4.575 9.150 1.697 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.668 11.080 0.525 1.00 0.00 C ATOM 264 CD1 ILE A 20 -3.151 9.518 1.341 1.00 0.00 C ATOM 0 H ILE A 20 -6.578 7.088 0.176 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.278 9.325 1.966 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.275 9.164 -0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.837 9.620 2.645 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.636 8.072 1.848 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.680 11.475 0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.369 11.354 -0.264 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.007 11.499 1.473 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.481 9.194 2.138 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.870 9.027 0.409 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.074 10.598 1.219 1.00 0.00 H new ATOM 276 N CYS A 21 -7.883 8.985 -1.278 1.00 0.00 N ATOM 277 CA CYS A 21 -8.788 9.380 -2.351 1.00 0.00 C ATOM 278 C CYS A 21 -9.733 8.238 -2.714 1.00 0.00 C ATOM 279 O CYS A 21 -10.613 8.391 -3.562 1.00 0.00 O ATOM 280 CB CYS A 21 -7.992 9.810 -3.585 1.00 0.00 C ATOM 281 SG CYS A 21 -6.933 8.501 -4.280 1.00 0.00 S ATOM 0 H CYS A 21 -7.175 8.304 -1.553 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.383 10.222 -1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.688 10.146 -4.354 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.369 10.665 -3.323 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.199 7.990 -3.336 1.00 0.00 H new ATOM 286 N HIS A 22 -9.544 7.093 -2.066 1.00 0.00 N ATOM 287 CA HIS A 22 -10.380 5.925 -2.319 1.00 0.00 C ATOM 288 C HIS A 22 -10.163 5.398 -3.735 1.00 0.00 C ATOM 289 O HIS A 22 -11.100 4.937 -4.386 1.00 0.00 O ATOM 290 CB HIS A 22 -11.855 6.272 -2.112 1.00 0.00 C ATOM 291 CG HIS A 22 -12.151 6.842 -0.759 1.00 0.00 C ATOM 292 ND1 HIS A 22 -12.824 6.144 0.221 1.00 0.00 N ATOM 293 CD2 HIS A 22 -11.861 8.052 -0.226 1.00 0.00 C ATOM 294 CE1 HIS A 22 -12.936 6.900 1.299 1.00 0.00 C ATOM 295 NE2 HIS A 22 -12.359 8.063 1.054 1.00 0.00 N ATOM 0 H HIS A 22 -8.820 6.949 -1.362 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.095 5.146 -1.612 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.162 6.988 -2.874 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.455 5.374 -2.258 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.336 8.859 -0.716 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -13.417 6.616 2.223 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.294 8.842 1.709 1.00 0.00 H new ATOM 303 N ALA A 23 -8.923 5.472 -4.205 1.00 0.00 N ATOM 304 CA ALA A 23 -8.583 5.002 -5.542 1.00 0.00 C ATOM 305 C ALA A 23 -8.065 3.568 -5.505 1.00 0.00 C ATOM 306 O ALA A 23 -6.951 3.312 -5.047 1.00 0.00 O ATOM 307 CB ALA A 23 -7.552 5.921 -6.179 1.00 0.00 C ATOM 0 H ALA A 23 -8.136 5.853 -3.679 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.490 5.018 -6.147 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.308 5.557 -7.177 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.958 6.930 -6.250 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.650 5.935 -5.567 1.00 0.00 H new ATOM 313 N ARG A 24 -8.879 2.636 -5.989 1.00 0.00 N ATOM 314 CA ARG A 24 -8.504 1.228 -6.009 1.00 0.00 C ATOM 315 C ARG A 24 -7.242 1.014 -6.840 1.00 0.00 C ATOM 316 O ARG A 24 -6.873 1.858 -7.657 1.00 0.00 O ATOM 317 CB ARG A 24 -9.647 0.381 -6.571 1.00 0.00 C ATOM 318 CG ARG A 24 -10.880 0.357 -5.684 1.00 0.00 C ATOM 319 CD ARG A 24 -10.841 -0.806 -4.705 1.00 0.00 C ATOM 320 NE ARG A 24 -11.457 -2.008 -5.259 1.00 0.00 N ATOM 321 CZ ARG A 24 -11.968 -2.982 -4.514 1.00 0.00 C ATOM 322 NH1 ARG A 24 -11.938 -2.895 -3.191 1.00 0.00 N ATOM 323 NH2 ARG A 24 -12.512 -4.045 -5.092 1.00 0.00 N ATOM 0 H ARG A 24 -9.804 2.831 -6.373 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.301 0.917 -4.984 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.924 0.765 -7.553 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.294 -0.640 -6.716 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.951 1.295 -5.133 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.774 0.282 -6.304 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.806 -1.020 -4.437 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.357 -0.525 -3.787 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.497 -2.105 -6.274 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.522 -2.079 -2.743 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.331 -3.644 -2.622 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.538 -4.115 -6.109 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.904 -4.792 -4.519 1.00 0.00 H new ATOM 337 N PHE A 25 -6.584 -0.121 -6.626 1.00 0.00 N ATOM 338 CA PHE A 25 -5.363 -0.446 -7.354 1.00 0.00 C ATOM 339 C PHE A 25 -5.172 -1.956 -7.450 1.00 0.00 C ATOM 340 O PHE A 25 -5.190 -2.662 -6.440 1.00 0.00 O ATOM 341 CB PHE A 25 -4.151 0.191 -6.669 1.00 0.00 C ATOM 342 CG PHE A 25 -4.114 1.687 -6.786 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.549 2.295 -7.896 1.00 0.00 C ATOM 344 CD2 PHE A 25 -4.645 2.487 -5.787 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.513 3.672 -8.005 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.612 3.865 -5.891 1.00 0.00 C ATOM 347 CZ PHE A 25 -4.046 4.458 -7.002 1.00 0.00 C ATOM 0 H PHE A 25 -6.876 -0.831 -5.954 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.454 -0.045 -8.363 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.155 -0.083 -5.614 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.240 -0.222 -7.102 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.132 1.686 -8.684 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.090 2.028 -4.916 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.068 4.134 -8.874 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.028 4.477 -5.104 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.020 5.534 -7.087 1.00 0.00 H new ATOM 357 N THR A 26 -4.990 -2.448 -8.671 1.00 0.00 N ATOM 358 CA THR A 26 -4.798 -3.874 -8.901 1.00 0.00 C ATOM 359 C THR A 26 -3.429 -4.331 -8.408 1.00 0.00 C ATOM 360 O THR A 26 -3.187 -5.526 -8.242 1.00 0.00 O ATOM 361 CB THR A 26 -4.937 -4.227 -10.393 1.00 0.00 C ATOM 362 OG1 THR A 26 -4.455 -5.555 -10.630 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.166 -3.241 -11.257 1.00 0.00 C ATOM 0 H THR A 26 -4.972 -1.879 -9.517 1.00 0.00 H new ATOM 0 HA THR A 26 -5.576 -4.392 -8.339 1.00 0.00 H new ATOM 0 HB THR A 26 -5.992 -4.171 -10.659 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.006 -5.889 -9.825 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.279 -3.511 -12.307 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.555 -2.235 -11.097 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.110 -3.269 -10.987 1.00 0.00 H new ATOM 371 N GLN A 27 -2.539 -3.372 -8.176 1.00 0.00 N ATOM 372 CA GLN A 27 -1.194 -3.677 -7.702 1.00 0.00 C ATOM 373 C GLN A 27 -0.901 -2.952 -6.392 1.00 0.00 C ATOM 374 O GLN A 27 -1.489 -1.910 -6.103 1.00 0.00 O ATOM 375 CB GLN A 27 -0.158 -3.287 -8.757 1.00 0.00 C ATOM 376 CG GLN A 27 -0.240 -4.118 -10.028 1.00 0.00 C ATOM 377 CD GLN A 27 0.933 -3.881 -10.957 1.00 0.00 C ATOM 378 OE1 GLN A 27 1.834 -3.099 -10.652 1.00 0.00 O ATOM 379 NE2 GLN A 27 0.930 -4.557 -12.100 1.00 0.00 N ATOM 0 H GLN A 27 -2.725 -2.378 -8.308 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.134 -4.751 -7.523 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.289 -2.235 -9.012 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.840 -3.389 -8.330 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.282 -5.175 -9.764 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.167 -3.883 -10.552 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.163 -5.195 -12.313 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.694 -4.438 -12.765 1.00 0.00 H new ATOM 388 N SER A 28 0.012 -3.511 -5.604 1.00 0.00 N ATOM 389 CA SER A 28 0.380 -2.921 -4.322 1.00 0.00 C ATOM 390 C SER A 28 1.324 -1.739 -4.520 1.00 0.00 C ATOM 391 O SER A 28 1.069 -0.638 -4.035 1.00 0.00 O ATOM 392 CB SER A 28 1.038 -3.970 -3.424 1.00 0.00 C ATOM 393 OG SER A 28 2.145 -4.573 -4.071 1.00 0.00 O ATOM 0 H SER A 28 0.510 -4.372 -5.831 1.00 0.00 H new ATOM 0 HA SER A 28 -0.529 -2.561 -3.841 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.366 -3.504 -2.495 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.308 -4.734 -3.157 1.00 0.00 H new ATOM 0 HG SER A 28 2.549 -5.238 -3.476 1.00 0.00 H new ATOM 399 N GLY A 29 2.418 -1.977 -5.238 1.00 0.00 N ATOM 400 CA GLY A 29 3.385 -0.925 -5.488 1.00 0.00 C ATOM 401 C GLY A 29 2.738 0.349 -5.996 1.00 0.00 C ATOM 402 O GLY A 29 2.980 1.433 -5.464 1.00 0.00 O ATOM 0 H GLY A 29 2.651 -2.880 -5.651 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.930 -0.711 -4.569 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.116 -1.274 -6.218 1.00 0.00 H new ATOM 406 N THR A 30 1.911 0.219 -7.029 1.00 0.00 N ATOM 407 CA THR A 30 1.230 1.369 -7.611 1.00 0.00 C ATOM 408 C THR A 30 0.498 2.173 -6.542 1.00 0.00 C ATOM 409 O THR A 30 0.649 3.391 -6.458 1.00 0.00 O ATOM 410 CB THR A 30 0.221 0.935 -8.691 1.00 0.00 C ATOM 411 OG1 THR A 30 0.904 0.280 -9.765 1.00 0.00 O ATOM 412 CG2 THR A 30 -0.545 2.135 -9.228 1.00 0.00 C ATOM 0 H THR A 30 1.697 -0.671 -7.479 1.00 0.00 H new ATOM 0 HA THR A 30 1.997 1.993 -8.069 1.00 0.00 H new ATOM 0 HB THR A 30 -0.489 0.243 -8.237 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.255 0.006 -10.446 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.252 1.805 -9.989 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.087 2.615 -8.413 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.155 2.847 -9.667 1.00 0.00 H new ATOM 420 N MET A 31 -0.293 1.483 -5.727 1.00 0.00 N ATOM 421 CA MET A 31 -1.046 2.135 -4.662 1.00 0.00 C ATOM 422 C MET A 31 -0.112 2.876 -3.711 1.00 0.00 C ATOM 423 O MET A 31 -0.184 4.098 -3.581 1.00 0.00 O ATOM 424 CB MET A 31 -1.870 1.104 -3.887 1.00 0.00 C ATOM 425 CG MET A 31 -2.828 1.724 -2.882 1.00 0.00 C ATOM 426 SD MET A 31 -3.261 0.593 -1.547 1.00 0.00 S ATOM 427 CE MET A 31 -1.636 0.048 -1.024 1.00 0.00 C ATOM 0 H MET A 31 -0.429 0.474 -5.784 1.00 0.00 H new ATOM 0 HA MET A 31 -1.720 2.860 -5.118 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.439 0.500 -4.594 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.193 0.429 -3.363 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.375 2.621 -2.460 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.736 2.037 -3.397 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.674 -0.258 0.021 1.00 0.00 H new ATOM 0 HE2 MET A 31 -1.320 -0.795 -1.638 1.00 0.00 H new ATOM 0 HE3 MET A 31 -0.924 0.866 -1.137 1.00 0.00 H new ATOM 437 N LYS A 32 0.764 2.129 -3.047 1.00 0.00 N ATOM 438 CA LYS A 32 1.713 2.715 -2.108 1.00 0.00 C ATOM 439 C LYS A 32 2.400 3.933 -2.718 1.00 0.00 C ATOM 440 O LYS A 32 2.496 4.984 -2.085 1.00 0.00 O ATOM 441 CB LYS A 32 2.761 1.678 -1.697 1.00 0.00 C ATOM 442 CG LYS A 32 2.235 0.635 -0.726 1.00 0.00 C ATOM 443 CD LYS A 32 1.611 -0.542 -1.456 1.00 0.00 C ATOM 444 CE LYS A 32 1.326 -1.698 -0.510 1.00 0.00 C ATOM 445 NZ LYS A 32 2.560 -2.465 -0.183 1.00 0.00 N ATOM 0 H LYS A 32 0.836 1.116 -3.142 1.00 0.00 H new ATOM 0 HA LYS A 32 1.161 3.035 -1.224 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.133 1.176 -2.590 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.609 2.191 -1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.050 0.282 -0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.495 1.090 -0.068 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.684 -0.225 -1.934 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.280 -0.876 -2.249 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.883 -1.314 0.409 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.593 -2.366 -0.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.321 -3.254 0.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.979 -2.839 -1.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.244 -1.838 0.288 1.00 0.00 H new ATOM 459 N MET A 33 2.875 3.784 -3.950 1.00 0.00 N ATOM 460 CA MET A 33 3.550 4.874 -4.645 1.00 0.00 C ATOM 461 C MET A 33 2.600 6.044 -4.875 1.00 0.00 C ATOM 462 O MET A 33 2.982 7.205 -4.724 1.00 0.00 O ATOM 463 CB MET A 33 4.108 4.385 -5.983 1.00 0.00 C ATOM 464 CG MET A 33 5.524 3.840 -5.889 1.00 0.00 C ATOM 465 SD MET A 33 6.128 3.199 -7.462 1.00 0.00 S ATOM 466 CE MET A 33 5.366 1.578 -7.483 1.00 0.00 C ATOM 0 H MET A 33 2.805 2.920 -4.487 1.00 0.00 H new ATOM 0 HA MET A 33 4.374 5.216 -4.018 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.454 3.608 -6.378 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.091 5.208 -6.697 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.191 4.630 -5.543 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.555 3.047 -5.142 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.933 0.918 -8.140 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.358 1.166 -6.474 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.342 1.662 -7.848 1.00 0.00 H new ATOM 476 N HIS A 34 1.360 5.732 -5.239 1.00 0.00 N ATOM 477 CA HIS A 34 0.355 6.759 -5.489 1.00 0.00 C ATOM 478 C HIS A 34 0.133 7.615 -4.246 1.00 0.00 C ATOM 479 O HIS A 34 -0.050 8.829 -4.341 1.00 0.00 O ATOM 480 CB HIS A 34 -0.963 6.117 -5.923 1.00 0.00 C ATOM 481 CG HIS A 34 -2.138 7.042 -5.832 1.00 0.00 C ATOM 482 ND1 HIS A 34 -2.537 7.855 -6.872 1.00 0.00 N ATOM 483 CD2 HIS A 34 -3.002 7.278 -4.818 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.595 8.553 -6.500 1.00 0.00 C ATOM 485 NE2 HIS A 34 -3.898 8.221 -5.258 1.00 0.00 N ATOM 0 H HIS A 34 1.027 4.776 -5.367 1.00 0.00 H new ATOM 0 HA HIS A 34 0.719 7.402 -6.291 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -0.866 5.766 -6.950 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.152 5.240 -5.303 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.989 6.812 -3.844 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.123 9.273 -7.108 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.672 8.603 -4.714 1.00 0.00 H new ATOM 493 N ILE A 35 0.149 6.975 -3.082 1.00 0.00 N ATOM 494 CA ILE A 35 -0.050 7.678 -1.821 1.00 0.00 C ATOM 495 C ILE A 35 1.139 8.575 -1.497 1.00 0.00 C ATOM 496 O ILE A 35 0.984 9.637 -0.893 1.00 0.00 O ATOM 497 CB ILE A 35 -0.269 6.694 -0.656 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.391 5.711 -0.994 1.00 0.00 C ATOM 499 CG2 ILE A 35 -0.588 7.452 0.624 1.00 0.00 C ATOM 500 CD1 ILE A 35 -1.706 4.745 0.127 1.00 0.00 C ATOM 0 H ILE A 35 0.298 5.970 -2.986 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.943 8.292 -1.940 1.00 0.00 H new ATOM 0 HB ILE A 35 0.649 6.128 -0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.292 6.272 -1.243 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.112 5.145 -1.883 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.740 6.743 1.438 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.241 8.115 0.870 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.494 8.041 0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.511 4.078 -0.183 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.818 4.158 0.362 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.016 5.302 1.011 1.00 0.00 H new ATOM 512 N LEU A 36 2.327 8.143 -1.906 1.00 0.00 N ATOM 513 CA LEU A 36 3.545 8.908 -1.661 1.00 0.00 C ATOM 514 C LEU A 36 3.845 9.841 -2.830 1.00 0.00 C ATOM 515 O LEU A 36 4.744 10.679 -2.752 1.00 0.00 O ATOM 516 CB LEU A 36 4.727 7.964 -1.432 1.00 0.00 C ATOM 517 CG LEU A 36 5.493 7.531 -2.682 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.482 8.608 -3.101 1.00 0.00 C ATOM 519 CD2 LEU A 36 6.211 6.211 -2.438 1.00 0.00 C ATOM 0 H LEU A 36 2.473 7.267 -2.409 1.00 0.00 H new ATOM 0 HA LEU A 36 3.392 9.512 -0.767 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.427 8.449 -0.752 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.360 7.070 -0.928 1.00 0.00 H new ATOM 0 HG LEU A 36 4.778 7.388 -3.492 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.018 8.283 -3.992 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.944 9.531 -3.318 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.193 8.783 -2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.751 5.919 -3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.915 6.327 -1.614 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.482 5.441 -2.186 1.00 0.00 H new ATOM 531 N GLN A 37 3.086 9.692 -3.910 1.00 0.00 N ATOM 532 CA GLN A 37 3.270 10.523 -5.094 1.00 0.00 C ATOM 533 C GLN A 37 2.266 11.671 -5.115 1.00 0.00 C ATOM 534 O GLN A 37 2.596 12.792 -5.502 1.00 0.00 O ATOM 535 CB GLN A 37 3.126 9.680 -6.362 1.00 0.00 C ATOM 536 CG GLN A 37 4.386 8.913 -6.729 1.00 0.00 C ATOM 537 CD GLN A 37 4.542 8.728 -8.226 1.00 0.00 C ATOM 538 OE1 GLN A 37 4.227 7.668 -8.768 1.00 0.00 O ATOM 539 NE2 GLN A 37 5.029 9.762 -8.903 1.00 0.00 N ATOM 0 H GLN A 37 2.338 9.004 -3.990 1.00 0.00 H new ATOM 0 HA GLN A 37 4.275 10.944 -5.059 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.307 8.974 -6.228 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.852 10.331 -7.192 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.255 9.443 -6.340 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.366 7.936 -6.246 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.277 10.621 -8.413 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.155 9.696 -9.913 1.00 0.00 H new ATOM 548 N LYS A 38 1.038 11.383 -4.697 1.00 0.00 N ATOM 549 CA LYS A 38 -0.016 12.391 -4.667 1.00 0.00 C ATOM 550 C LYS A 38 -0.234 12.907 -3.248 1.00 0.00 C ATOM 551 O LYS A 38 -0.533 14.085 -3.045 1.00 0.00 O ATOM 552 CB LYS A 38 -1.321 11.810 -5.215 1.00 0.00 C ATOM 553 CG LYS A 38 -1.195 11.253 -6.623 1.00 0.00 C ATOM 554 CD LYS A 38 -1.013 12.362 -7.646 1.00 0.00 C ATOM 555 CE LYS A 38 -0.213 11.884 -8.848 1.00 0.00 C ATOM 556 NZ LYS A 38 -0.513 12.685 -10.068 1.00 0.00 N ATOM 0 H LYS A 38 0.748 10.460 -4.374 1.00 0.00 H new ATOM 0 HA LYS A 38 0.295 13.226 -5.295 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.664 11.018 -4.549 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.086 12.586 -5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.347 10.570 -6.671 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.085 10.674 -6.867 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.989 12.719 -7.975 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.505 13.207 -7.182 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.852 11.948 -8.624 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.436 10.834 -9.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.052 12.328 -10.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.524 12.604 -10.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.276 13.683 -9.895 1.00 0.00 H new ATOM 570 N HIS A 39 -0.081 12.020 -2.270 1.00 0.00 N ATOM 571 CA HIS A 39 -0.259 12.388 -0.870 1.00 0.00 C ATOM 572 C HIS A 39 1.060 12.287 -0.110 1.00 0.00 C ATOM 573 O HIS A 39 1.130 11.674 0.956 1.00 0.00 O ATOM 574 CB HIS A 39 -1.309 11.491 -0.214 1.00 0.00 C ATOM 575 CG HIS A 39 -2.554 11.331 -1.031 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.073 10.245 -1.650 1.00 0.00 N flip ATOM 577 CD2 HIS A 39 -3.424 12.370 -1.288 1.00 0.00 C flip ATOM 578 CE1 HIS A 39 -4.236 10.644 -2.264 1.00 0.00 C flip ATOM 579 NE2 HIS A 39 -4.425 11.930 -2.030 1.00 0.00 N flip ATOM 0 H HIS A 39 0.166 11.042 -2.421 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.602 13.422 -0.833 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.874 10.508 -0.034 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.573 11.906 0.759 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.306 13.385 -0.938 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.889 10.009 -2.844 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.210 12.488 -2.365 1.00 0.00 H new ATOM 587 N THR A 40 2.106 12.893 -0.664 1.00 0.00 N ATOM 588 CA THR A 40 3.423 12.869 -0.040 1.00 0.00 C ATOM 589 C THR A 40 3.443 13.708 1.232 1.00 0.00 C ATOM 590 O THR A 40 4.139 13.379 2.192 1.00 0.00 O ATOM 591 CB THR A 40 4.509 13.388 -1.001 1.00 0.00 C ATOM 592 OG1 THR A 40 5.724 13.630 -0.283 1.00 0.00 O ATOM 593 CG2 THR A 40 4.057 14.667 -1.689 1.00 0.00 C ATOM 0 H THR A 40 2.066 13.407 -1.544 1.00 0.00 H new ATOM 0 HA THR A 40 3.636 11.830 0.210 1.00 0.00 H new ATOM 0 HB THR A 40 4.683 12.627 -1.762 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.357 14.105 -0.861 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.840 15.014 -2.363 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.149 14.472 -2.259 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.858 15.433 -0.939 1.00 0.00 H new ATOM 601 N GLU A 41 2.675 14.793 1.233 1.00 0.00 N ATOM 602 CA GLU A 41 2.606 15.679 2.389 1.00 0.00 C ATOM 603 C GLU A 41 1.409 15.332 3.269 1.00 0.00 C ATOM 604 O GLU A 41 1.459 15.481 4.489 1.00 0.00 O ATOM 605 CB GLU A 41 2.515 17.138 1.937 1.00 0.00 C ATOM 606 CG GLU A 41 1.233 17.465 1.190 1.00 0.00 C ATOM 607 CD GLU A 41 1.177 18.910 0.732 1.00 0.00 C ATOM 608 OE1 GLU A 41 0.765 19.771 1.537 1.00 0.00 O ATOM 609 OE2 GLU A 41 1.544 19.178 -0.431 1.00 0.00 O ATOM 0 H GLU A 41 2.092 15.079 0.447 1.00 0.00 H new ATOM 0 HA GLU A 41 3.516 15.544 2.973 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.592 17.786 2.810 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.367 17.365 1.296 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.144 16.809 0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.379 17.259 1.835 1.00 0.00 H new ATOM 616 N ASN A 42 0.333 14.871 2.640 1.00 0.00 N ATOM 617 CA ASN A 42 -0.878 14.504 3.365 1.00 0.00 C ATOM 618 C ASN A 42 -0.700 13.168 4.081 1.00 0.00 C ATOM 619 O ASN A 42 -1.532 12.269 3.956 1.00 0.00 O ATOM 620 CB ASN A 42 -2.068 14.427 2.406 1.00 0.00 C ATOM 621 CG ASN A 42 -3.374 14.811 3.074 1.00 0.00 C ATOM 622 OD1 ASN A 42 -3.549 15.948 3.513 1.00 0.00 O ATOM 623 ND2 ASN A 42 -4.299 13.862 3.154 1.00 0.00 N ATOM 0 H ASN A 42 0.275 14.743 1.630 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.071 15.274 4.112 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.890 15.086 1.556 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -2.149 13.414 2.012 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.198 14.062 3.593 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.111 12.933 2.777 1.00 0.00 H new ATOM 630 N VAL A 43 0.390 13.046 4.832 1.00 0.00 N ATOM 631 CA VAL A 43 0.677 11.822 5.570 1.00 0.00 C ATOM 632 C VAL A 43 1.844 12.020 6.530 1.00 0.00 C ATOM 633 O VAL A 43 2.791 12.746 6.231 1.00 0.00 O ATOM 634 CB VAL A 43 1.002 10.656 4.617 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.264 10.952 3.822 1.00 0.00 C ATOM 636 CG2 VAL A 43 1.145 9.357 5.396 1.00 0.00 C ATOM 0 H VAL A 43 1.089 13.780 4.945 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.220 11.577 6.139 1.00 0.00 H new ATOM 0 HB VAL A 43 0.177 10.543 3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.478 10.117 3.154 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.120 11.859 3.235 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.101 11.093 4.506 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.374 8.543 4.708 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.951 9.456 6.123 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.212 9.140 5.916 1.00 0.00 H new ATOM 646 N ALA A 44 1.770 11.368 7.686 1.00 0.00 N ATOM 647 CA ALA A 44 2.821 11.469 8.690 1.00 0.00 C ATOM 648 C ALA A 44 3.942 10.473 8.414 1.00 0.00 C ATOM 649 O ALA A 44 5.069 10.859 8.106 1.00 0.00 O ATOM 650 CB ALA A 44 2.246 11.248 10.081 1.00 0.00 C ATOM 0 H ALA A 44 0.992 10.764 7.950 1.00 0.00 H new ATOM 0 HA ALA A 44 3.242 12.473 8.639 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.043 11.326 10.821 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.486 12.003 10.285 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.797 10.257 10.136 1.00 0.00 H new ATOM 656 N LYS A 45 3.625 9.187 8.528 1.00 0.00 N ATOM 657 CA LYS A 45 4.605 8.133 8.290 1.00 0.00 C ATOM 658 C LYS A 45 4.507 7.612 6.860 1.00 0.00 C ATOM 659 O LYS A 45 3.439 7.646 6.248 1.00 0.00 O ATOM 660 CB LYS A 45 4.397 6.984 9.279 1.00 0.00 C ATOM 661 CG LYS A 45 3.015 6.358 9.202 1.00 0.00 C ATOM 662 CD LYS A 45 2.953 5.048 9.970 1.00 0.00 C ATOM 663 CE LYS A 45 1.534 4.732 10.419 1.00 0.00 C ATOM 664 NZ LYS A 45 0.683 4.273 9.286 1.00 0.00 N ATOM 0 H LYS A 45 2.697 8.850 8.784 1.00 0.00 H new ATOM 0 HA LYS A 45 5.599 8.555 8.436 1.00 0.00 H new ATOM 0 HB2 LYS A 45 5.146 6.215 9.092 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.564 7.352 10.291 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.277 7.052 9.604 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.752 6.182 8.159 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.326 4.239 9.342 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.607 5.104 10.840 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.560 3.961 11.189 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.090 5.619 10.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.319 4.343 9.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.862 4.870 8.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.912 3.284 9.058 1.00 0.00 H new ATOM 678 N PHE A 46 5.628 7.130 6.333 1.00 0.00 N ATOM 679 CA PHE A 46 5.668 6.601 4.975 1.00 0.00 C ATOM 680 C PHE A 46 5.803 5.081 4.987 1.00 0.00 C ATOM 681 O PHE A 46 6.216 4.491 5.986 1.00 0.00 O ATOM 682 CB PHE A 46 6.830 7.221 4.197 1.00 0.00 C ATOM 683 CG PHE A 46 6.644 8.683 3.905 1.00 0.00 C ATOM 684 CD1 PHE A 46 6.386 9.580 4.929 1.00 0.00 C ATOM 685 CD2 PHE A 46 6.727 9.160 2.607 1.00 0.00 C ATOM 686 CE1 PHE A 46 6.213 10.925 4.663 1.00 0.00 C ATOM 687 CE2 PHE A 46 6.555 10.504 2.335 1.00 0.00 C ATOM 688 CZ PHE A 46 6.299 11.388 3.364 1.00 0.00 C ATOM 0 H PHE A 46 6.520 7.095 6.826 1.00 0.00 H new ATOM 0 HA PHE A 46 4.731 6.861 4.483 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.750 7.086 4.766 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.955 6.684 3.257 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.319 9.224 5.946 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.929 8.473 1.798 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.011 11.614 5.470 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.621 10.862 1.318 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.166 12.439 3.154 1.00 0.00 H new ATOM 698 N HIS A 47 5.451 4.453 3.870 1.00 0.00 N ATOM 699 CA HIS A 47 5.533 3.001 3.750 1.00 0.00 C ATOM 700 C HIS A 47 6.131 2.599 2.406 1.00 0.00 C ATOM 701 O HIS A 47 5.603 2.949 1.350 1.00 0.00 O ATOM 702 CB HIS A 47 4.147 2.376 3.913 1.00 0.00 C ATOM 703 CG HIS A 47 3.774 2.109 5.338 1.00 0.00 C ATOM 704 ND1 HIS A 47 3.127 2.880 6.243 1.00 0.00 N flip ATOM 705 CD2 HIS A 47 4.068 0.927 5.984 1.00 0.00 C flip ATOM 706 CE1 HIS A 47 3.043 2.157 7.408 1.00 0.00 C flip ATOM 707 NE2 HIS A 47 3.618 0.982 7.225 1.00 0.00 N flip ATOM 0 H HIS A 47 5.106 4.926 3.035 1.00 0.00 H new ATOM 0 HA HIS A 47 6.185 2.632 4.542 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.404 3.039 3.470 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.112 1.440 3.355 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.585 0.087 5.544 1.00 0.00 H new ATOM 0 HE1 HIS A 47 2.582 2.494 8.324 1.00 0.00 H new ATOM 0 HE2 HIS A 47 3.701 0.243 7.923 1.00 0.00 H new ATOM 715 N CYS A 48 7.237 1.863 2.452 1.00 0.00 N ATOM 716 CA CYS A 48 7.908 1.415 1.238 1.00 0.00 C ATOM 717 C CYS A 48 6.907 0.826 0.248 1.00 0.00 C ATOM 718 O CYS A 48 6.086 -0.026 0.590 1.00 0.00 O ATOM 719 CB CYS A 48 8.979 0.375 1.577 1.00 0.00 C ATOM 720 SG CYS A 48 9.824 -0.322 0.122 1.00 0.00 S ATOM 0 H CYS A 48 7.687 1.564 3.317 1.00 0.00 H new ATOM 0 HA CYS A 48 8.383 2.280 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.721 0.833 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.517 -0.437 2.139 1.00 0.00 H new ATOM 0 HG CYS A 48 11.061 -0.584 0.423 1.00 0.00 H new ATOM 725 N PRO A 49 6.975 1.289 -1.009 1.00 0.00 N ATOM 726 CA PRO A 49 6.083 0.822 -2.074 1.00 0.00 C ATOM 727 C PRO A 49 6.374 -0.617 -2.485 1.00 0.00 C ATOM 728 O PRO A 49 5.827 -1.115 -3.469 1.00 0.00 O ATOM 729 CB PRO A 49 6.381 1.779 -3.231 1.00 0.00 C ATOM 730 CG PRO A 49 7.771 2.254 -2.981 1.00 0.00 C ATOM 731 CD PRO A 49 7.929 2.304 -1.487 1.00 0.00 C ATOM 0 HA PRO A 49 5.039 0.822 -1.760 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.303 1.273 -4.193 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.676 2.610 -3.249 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.500 1.579 -3.428 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.933 3.237 -3.424 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.949 2.071 -1.183 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.696 3.292 -1.091 1.00 0.00 H new ATOM 739 N HIS A 50 7.239 -1.281 -1.724 1.00 0.00 N ATOM 740 CA HIS A 50 7.602 -2.665 -2.009 1.00 0.00 C ATOM 741 C HIS A 50 7.340 -3.556 -0.798 1.00 0.00 C ATOM 742 O HIS A 50 6.420 -4.374 -0.802 1.00 0.00 O ATOM 743 CB HIS A 50 9.073 -2.755 -2.415 1.00 0.00 C ATOM 744 CG HIS A 50 9.466 -1.763 -3.465 1.00 0.00 C ATOM 745 ND1 HIS A 50 8.807 -1.641 -4.670 1.00 0.00 N ATOM 746 CD2 HIS A 50 10.457 -0.841 -3.485 1.00 0.00 C ATOM 747 CE1 HIS A 50 9.377 -0.688 -5.386 1.00 0.00 C ATOM 748 NE2 HIS A 50 10.380 -0.186 -4.690 1.00 0.00 N ATOM 0 H HIS A 50 7.701 -0.883 -0.906 1.00 0.00 H new ATOM 0 HA HIS A 50 6.983 -3.015 -2.835 1.00 0.00 H new ATOM 0 HB2 HIS A 50 9.695 -2.603 -1.533 1.00 0.00 H new ATOM 0 HB3 HIS A 50 9.279 -3.761 -2.781 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.175 -0.655 -2.700 1.00 0.00 H new ATOM 0 HE1 HIS A 50 9.074 -0.373 -6.374 1.00 0.00 H new ATOM 0 HE2 HIS A 50 10.997 0.566 -4.997 1.00 0.00 H new ATOM 756 N CYS A 51 8.156 -3.392 0.238 1.00 0.00 N ATOM 757 CA CYS A 51 8.015 -4.181 1.456 1.00 0.00 C ATOM 758 C CYS A 51 7.393 -3.349 2.574 1.00 0.00 C ATOM 759 O CYS A 51 7.182 -2.146 2.422 1.00 0.00 O ATOM 760 CB CYS A 51 9.377 -4.718 1.901 1.00 0.00 C ATOM 761 SG CYS A 51 10.508 -3.440 2.539 1.00 0.00 S ATOM 0 H CYS A 51 8.922 -2.719 0.258 1.00 0.00 H new ATOM 0 HA CYS A 51 7.354 -5.021 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.224 -5.471 2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 51 9.851 -5.219 1.057 1.00 0.00 H new ATOM 0 HG CYS A 51 11.631 -3.991 2.891 1.00 0.00 H new ATOM 766 N ASP A 52 7.104 -3.999 3.696 1.00 0.00 N ATOM 767 CA ASP A 52 6.508 -3.319 4.841 1.00 0.00 C ATOM 768 C ASP A 52 7.578 -2.632 5.682 1.00 0.00 C ATOM 769 O ASP A 52 8.020 -3.164 6.701 1.00 0.00 O ATOM 770 CB ASP A 52 5.726 -4.314 5.701 1.00 0.00 C ATOM 771 CG ASP A 52 4.629 -5.015 4.923 1.00 0.00 C ATOM 772 OD1 ASP A 52 3.656 -4.338 4.531 1.00 0.00 O ATOM 773 OD2 ASP A 52 4.744 -6.240 4.708 1.00 0.00 O ATOM 0 H ASP A 52 7.272 -4.995 3.837 1.00 0.00 H new ATOM 0 HA ASP A 52 5.823 -2.559 4.465 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.412 -5.058 6.106 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.287 -3.790 6.550 1.00 0.00 H new ATOM 778 N THR A 53 7.993 -1.445 5.249 1.00 0.00 N ATOM 779 CA THR A 53 9.013 -0.685 5.960 1.00 0.00 C ATOM 780 C THR A 53 8.583 0.764 6.155 1.00 0.00 C ATOM 781 O THR A 53 8.439 1.514 5.189 1.00 0.00 O ATOM 782 CB THR A 53 10.359 -0.714 5.212 1.00 0.00 C ATOM 783 OG1 THR A 53 10.784 -2.068 5.019 1.00 0.00 O ATOM 784 CG2 THR A 53 11.423 0.052 5.983 1.00 0.00 C ATOM 0 H THR A 53 7.638 -0.989 4.408 1.00 0.00 H new ATOM 0 HA THR A 53 9.138 -1.158 6.934 1.00 0.00 H new ATOM 0 HB THR A 53 10.221 -0.236 4.242 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.468 -2.389 4.149 1.00 0.00 H new ATOM 0 HG21 THR A 53 12.365 0.018 5.435 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.110 1.089 6.102 1.00 0.00 H new ATOM 0 HG23 THR A 53 11.558 -0.401 6.965 1.00 0.00 H new ATOM 792 N VAL A 54 8.380 1.153 7.409 1.00 0.00 N ATOM 793 CA VAL A 54 7.969 2.514 7.730 1.00 0.00 C ATOM 794 C VAL A 54 9.116 3.498 7.528 1.00 0.00 C ATOM 795 O VAL A 54 10.209 3.310 8.063 1.00 0.00 O ATOM 796 CB VAL A 54 7.466 2.621 9.183 1.00 0.00 C ATOM 797 CG1 VAL A 54 7.077 4.055 9.509 1.00 0.00 C ATOM 798 CG2 VAL A 54 6.295 1.677 9.411 1.00 0.00 C ATOM 0 H VAL A 54 8.494 0.545 8.220 1.00 0.00 H new ATOM 0 HA VAL A 54 7.154 2.766 7.051 1.00 0.00 H new ATOM 0 HB VAL A 54 8.275 2.329 9.852 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.724 4.111 10.539 1.00 0.00 H new ATOM 0 HG12 VAL A 54 7.944 4.704 9.386 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.283 4.379 8.836 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.952 1.765 10.442 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.481 1.937 8.734 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.612 0.652 9.220 1.00 0.00 H new ATOM 808 N ILE A 55 8.859 4.546 6.753 1.00 0.00 N ATOM 809 CA ILE A 55 9.870 5.560 6.481 1.00 0.00 C ATOM 810 C ILE A 55 9.417 6.933 6.968 1.00 0.00 C ATOM 811 O ILE A 55 8.238 7.274 6.883 1.00 0.00 O ATOM 812 CB ILE A 55 10.196 5.642 4.978 1.00 0.00 C ATOM 813 CG1 ILE A 55 10.621 4.271 4.450 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.285 6.674 4.727 1.00 0.00 C ATOM 815 CD1 ILE A 55 11.924 3.775 5.038 1.00 0.00 C ATOM 0 H ILE A 55 7.960 4.715 6.302 1.00 0.00 H new ATOM 0 HA ILE A 55 10.768 5.263 7.023 1.00 0.00 H new ATOM 0 HB ILE A 55 9.298 5.953 4.444 1.00 0.00 H new ATOM 0 HG12 ILE A 55 9.835 3.547 4.667 1.00 0.00 H new ATOM 0 HG13 ILE A 55 10.717 4.322 3.365 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.504 6.720 3.660 1.00 0.00 H new ATOM 0 HG22 ILE A 55 10.946 7.651 5.070 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.187 6.391 5.270 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.164 2.798 4.619 1.00 0.00 H new ATOM 0 HD12 ILE A 55 12.722 4.478 4.799 1.00 0.00 H new ATOM 0 HD13 ILE A 55 11.826 3.691 6.120 1.00 0.00 H new ATOM 827 N ALA A 56 10.363 7.716 7.476 1.00 0.00 N ATOM 828 CA ALA A 56 10.062 9.053 7.972 1.00 0.00 C ATOM 829 C ALA A 56 10.580 10.123 7.017 1.00 0.00 C ATOM 830 O ALA A 56 9.807 10.743 6.286 1.00 0.00 O ATOM 831 CB ALA A 56 10.657 9.248 9.359 1.00 0.00 C ATOM 0 H ALA A 56 11.344 7.447 7.555 1.00 0.00 H new ATOM 0 HA ALA A 56 8.979 9.154 8.036 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.424 10.251 9.717 1.00 0.00 H new ATOM 0 HB2 ALA A 56 10.235 8.512 10.043 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.739 9.121 9.312 1.00 0.00 H new ATOM 837 N ARG A 57 11.892 10.334 7.028 1.00 0.00 N ATOM 838 CA ARG A 57 12.513 11.331 6.163 1.00 0.00 C ATOM 839 C ARG A 57 12.431 10.908 4.700 1.00 0.00 C ATOM 840 O ARG A 57 13.055 9.929 4.289 1.00 0.00 O ATOM 841 CB ARG A 57 13.974 11.544 6.563 1.00 0.00 C ATOM 842 CG ARG A 57 14.641 12.700 5.836 1.00 0.00 C ATOM 843 CD ARG A 57 14.149 14.043 6.355 1.00 0.00 C ATOM 844 NE ARG A 57 14.451 15.131 5.429 1.00 0.00 N ATOM 845 CZ ARG A 57 14.178 16.407 5.680 1.00 0.00 C ATOM 846 NH1 ARG A 57 13.600 16.752 6.822 1.00 0.00 N ATOM 847 NH2 ARG A 57 14.483 17.340 4.787 1.00 0.00 N ATOM 0 H ARG A 57 12.546 9.828 7.626 1.00 0.00 H new ATOM 0 HA ARG A 57 11.970 12.269 6.283 1.00 0.00 H new ATOM 0 HB2 ARG A 57 14.026 11.723 7.637 1.00 0.00 H new ATOM 0 HB3 ARG A 57 14.533 10.630 6.365 1.00 0.00 H new ATOM 0 HG2 ARG A 57 15.722 12.634 5.961 1.00 0.00 H new ATOM 0 HG3 ARG A 57 14.438 12.625 4.768 1.00 0.00 H new ATOM 0 HD2 ARG A 57 13.073 13.996 6.520 1.00 0.00 H new ATOM 0 HD3 ARG A 57 14.611 14.250 7.320 1.00 0.00 H new ATOM 0 HE ARG A 57 14.896 14.899 4.541 1.00 0.00 H new ATOM 0 HH11 ARG A 57 13.364 16.037 7.510 1.00 0.00 H new ATOM 0 HH12 ARG A 57 13.391 17.732 7.012 1.00 0.00 H new ATOM 0 HH21 ARG A 57 14.927 17.078 3.907 1.00 0.00 H new ATOM 0 HH22 ARG A 57 14.273 18.319 4.981 1.00 0.00 H new ATOM 861 N LYS A 58 11.656 11.651 3.917 1.00 0.00 N ATOM 862 CA LYS A 58 11.491 11.354 2.499 1.00 0.00 C ATOM 863 C LYS A 58 12.840 11.080 1.840 1.00 0.00 C ATOM 864 O LYS A 58 12.995 10.107 1.103 1.00 0.00 O ATOM 865 CB LYS A 58 10.793 12.518 1.791 1.00 0.00 C ATOM 866 CG LYS A 58 9.279 12.400 1.776 1.00 0.00 C ATOM 867 CD LYS A 58 8.680 13.063 0.547 1.00 0.00 C ATOM 868 CE LYS A 58 8.598 12.095 -0.624 1.00 0.00 C ATOM 869 NZ LYS A 58 9.843 12.105 -1.440 1.00 0.00 N ATOM 0 H LYS A 58 11.132 12.464 4.241 1.00 0.00 H new ATOM 0 HA LYS A 58 10.874 10.460 2.410 1.00 0.00 H new ATOM 0 HB2 LYS A 58 11.072 13.451 2.282 1.00 0.00 H new ATOM 0 HB3 LYS A 58 11.155 12.578 0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.995 11.348 1.798 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.868 12.860 2.675 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.683 13.436 0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 58 9.285 13.925 0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.417 11.087 -0.250 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.749 12.359 -1.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.632 11.764 -2.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.217 13.074 -1.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.551 11.484 -1.000 1.00 0.00 H new ATOM 883 N SER A 59 13.813 11.944 2.113 1.00 0.00 N ATOM 884 CA SER A 59 15.148 11.796 1.545 1.00 0.00 C ATOM 885 C SER A 59 15.697 10.397 1.807 1.00 0.00 C ATOM 886 O SER A 59 16.346 9.802 0.946 1.00 0.00 O ATOM 887 CB SER A 59 16.094 12.846 2.132 1.00 0.00 C ATOM 888 OG SER A 59 17.390 12.734 1.571 1.00 0.00 O ATOM 0 H SER A 59 13.702 12.753 2.724 1.00 0.00 H new ATOM 0 HA SER A 59 15.077 11.944 0.467 1.00 0.00 H new ATOM 0 HB2 SER A 59 15.697 13.844 1.943 1.00 0.00 H new ATOM 0 HB3 SER A 59 16.151 12.725 3.214 1.00 0.00 H new ATOM 0 HG SER A 59 17.975 13.416 1.961 1.00 0.00 H new ATOM 894 N ASP A 60 15.432 9.878 3.000 1.00 0.00 N ATOM 895 CA ASP A 60 15.899 8.548 3.376 1.00 0.00 C ATOM 896 C ASP A 60 15.217 7.475 2.533 1.00 0.00 C ATOM 897 O ASP A 60 15.844 6.492 2.134 1.00 0.00 O ATOM 898 CB ASP A 60 15.634 8.293 4.861 1.00 0.00 C ATOM 899 CG ASP A 60 16.793 8.725 5.738 1.00 0.00 C ATOM 900 OD1 ASP A 60 17.766 7.952 5.858 1.00 0.00 O ATOM 901 OD2 ASP A 60 16.726 9.836 6.305 1.00 0.00 O ATOM 0 H ASP A 60 14.896 10.357 3.724 1.00 0.00 H new ATOM 0 HA ASP A 60 16.972 8.501 3.193 1.00 0.00 H new ATOM 0 HB2 ASP A 60 14.734 8.828 5.164 1.00 0.00 H new ATOM 0 HB3 ASP A 60 15.441 7.231 5.016 1.00 0.00 H new ATOM 906 N LEU A 61 13.930 7.668 2.267 1.00 0.00 N ATOM 907 CA LEU A 61 13.162 6.716 1.472 1.00 0.00 C ATOM 908 C LEU A 61 13.999 6.167 0.321 1.00 0.00 C ATOM 909 O LEU A 61 13.970 4.971 0.033 1.00 0.00 O ATOM 910 CB LEU A 61 11.897 7.380 0.926 1.00 0.00 C ATOM 911 CG LEU A 61 10.984 6.492 0.081 1.00 0.00 C ATOM 912 CD1 LEU A 61 10.398 5.371 0.926 1.00 0.00 C ATOM 913 CD2 LEU A 61 9.875 7.318 -0.554 1.00 0.00 C ATOM 0 H LEU A 61 13.396 8.475 2.590 1.00 0.00 H new ATOM 0 HA LEU A 61 12.879 5.886 2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 61 11.320 7.763 1.768 1.00 0.00 H new ATOM 0 HB3 LEU A 61 12.193 8.239 0.324 1.00 0.00 H new ATOM 0 HG LEU A 61 11.580 6.046 -0.716 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.751 4.749 0.307 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.205 4.762 1.333 1.00 0.00 H new ATOM 0 HD13 LEU A 61 9.817 5.797 1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.235 6.669 -1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.282 7.793 0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.313 8.085 -1.193 1.00 0.00 H new ATOM 925 N GLY A 62 14.747 7.051 -0.334 1.00 0.00 N ATOM 926 CA GLY A 62 15.584 6.636 -1.445 1.00 0.00 C ATOM 927 C GLY A 62 16.661 5.655 -1.025 1.00 0.00 C ATOM 928 O GLY A 62 16.851 4.620 -1.663 1.00 0.00 O ATOM 0 H GLY A 62 14.788 8.046 -0.115 1.00 0.00 H new ATOM 0 HA2 GLY A 62 14.961 6.180 -2.214 1.00 0.00 H new ATOM 0 HA3 GLY A 62 16.051 7.514 -1.892 1.00 0.00 H new ATOM 932 N VAL A 63 17.369 5.982 0.052 1.00 0.00 N ATOM 933 CA VAL A 63 18.434 5.122 0.556 1.00 0.00 C ATOM 934 C VAL A 63 17.938 3.694 0.757 1.00 0.00 C ATOM 935 O VAL A 63 18.625 2.733 0.410 1.00 0.00 O ATOM 936 CB VAL A 63 18.998 5.651 1.888 1.00 0.00 C ATOM 937 CG1 VAL A 63 20.118 4.751 2.388 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.485 7.083 1.729 1.00 0.00 C ATOM 0 H VAL A 63 17.225 6.835 0.592 1.00 0.00 H new ATOM 0 HA VAL A 63 19.226 5.126 -0.193 1.00 0.00 H new ATOM 0 HB VAL A 63 18.199 5.643 2.630 1.00 0.00 H new ATOM 0 HG11 VAL A 63 20.504 5.140 3.330 1.00 0.00 H new ATOM 0 HG12 VAL A 63 19.733 3.743 2.542 1.00 0.00 H new ATOM 0 HG13 VAL A 63 20.920 4.724 1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 63 19.880 7.441 2.680 1.00 0.00 H new ATOM 0 HG22 VAL A 63 20.270 7.119 0.973 1.00 0.00 H new ATOM 0 HG23 VAL A 63 18.654 7.718 1.420 1.00 0.00 H new ATOM 948 N HIS A 64 16.741 3.563 1.320 1.00 0.00 N ATOM 949 CA HIS A 64 16.152 2.252 1.567 1.00 0.00 C ATOM 950 C HIS A 64 15.781 1.567 0.255 1.00 0.00 C ATOM 951 O HIS A 64 15.835 0.342 0.145 1.00 0.00 O ATOM 952 CB HIS A 64 14.915 2.384 2.455 1.00 0.00 C ATOM 953 CG HIS A 64 14.056 1.157 2.472 1.00 0.00 C ATOM 954 ND1 HIS A 64 14.346 0.046 3.235 1.00 0.00 N ATOM 955 CD2 HIS A 64 12.908 0.871 1.815 1.00 0.00 C ATOM 956 CE1 HIS A 64 13.415 -0.872 3.046 1.00 0.00 C ATOM 957 NE2 HIS A 64 12.530 -0.396 2.188 1.00 0.00 N ATOM 0 H HIS A 64 16.160 4.348 1.614 1.00 0.00 H new ATOM 0 HA HIS A 64 16.893 1.639 2.079 1.00 0.00 H new ATOM 0 HB2 HIS A 64 15.231 2.610 3.473 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.319 3.230 2.111 1.00 0.00 H new ATOM 0 HD1 HIS A 64 15.154 -0.052 3.850 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.386 1.518 1.126 1.00 0.00 H new ATOM 0 HE1 HIS A 64 13.383 -1.845 3.513 1.00 0.00 H new ATOM 965 N LEU A 65 15.404 2.366 -0.737 1.00 0.00 N ATOM 966 CA LEU A 65 15.022 1.837 -2.042 1.00 0.00 C ATOM 967 C LEU A 65 16.246 1.350 -2.811 1.00 0.00 C ATOM 968 O LEU A 65 16.171 0.382 -3.568 1.00 0.00 O ATOM 969 CB LEU A 65 14.289 2.907 -2.853 1.00 0.00 C ATOM 970 CG LEU A 65 12.800 3.078 -2.548 1.00 0.00 C ATOM 971 CD1 LEU A 65 12.270 4.357 -3.176 1.00 0.00 C ATOM 972 CD2 LEU A 65 12.013 1.873 -3.041 1.00 0.00 C ATOM 0 H LEU A 65 15.355 3.382 -0.663 1.00 0.00 H new ATOM 0 HA LEU A 65 14.355 0.990 -1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 65 14.785 3.863 -2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 65 14.398 2.670 -3.911 1.00 0.00 H new ATOM 0 HG LEU A 65 12.676 3.150 -1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.209 4.462 -2.948 1.00 0.00 H new ATOM 0 HD12 LEU A 65 12.813 5.212 -2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 65 12.407 4.316 -4.257 1.00 0.00 H new ATOM 0 HD21 LEU A 65 10.956 2.012 -2.816 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.144 1.769 -4.118 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.375 0.973 -2.543 1.00 0.00 H new ATOM 984 N ARG A 66 17.373 2.026 -2.610 1.00 0.00 N ATOM 985 CA ARG A 66 18.613 1.661 -3.284 1.00 0.00 C ATOM 986 C ARG A 66 19.316 0.524 -2.550 1.00 0.00 C ATOM 987 O ARG A 66 19.929 -0.346 -3.170 1.00 0.00 O ATOM 988 CB ARG A 66 19.542 2.873 -3.379 1.00 0.00 C ATOM 989 CG ARG A 66 19.047 3.947 -4.333 1.00 0.00 C ATOM 990 CD ARG A 66 19.979 5.149 -4.351 1.00 0.00 C ATOM 991 NE ARG A 66 20.001 5.843 -3.067 1.00 0.00 N ATOM 992 CZ ARG A 66 20.573 7.028 -2.882 1.00 0.00 C ATOM 993 NH1 ARG A 66 21.166 7.646 -3.894 1.00 0.00 N ATOM 994 NH2 ARG A 66 20.552 7.596 -1.683 1.00 0.00 N ATOM 0 H ARG A 66 17.452 2.829 -1.986 1.00 0.00 H new ATOM 0 HA ARG A 66 18.365 1.322 -4.290 1.00 0.00 H new ATOM 0 HB2 ARG A 66 19.661 3.308 -2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 66 20.528 2.540 -3.701 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.966 3.533 -5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 66 18.047 4.265 -4.038 1.00 0.00 H new ATOM 0 HD2 ARG A 66 20.988 4.822 -4.604 1.00 0.00 H new ATOM 0 HD3 ARG A 66 19.663 5.841 -5.132 1.00 0.00 H new ATOM 0 HE ARG A 66 19.553 5.394 -2.268 1.00 0.00 H new ATOM 0 HH11 ARG A 66 21.184 7.212 -4.817 1.00 0.00 H new ATOM 0 HH12 ARG A 66 21.604 8.556 -3.750 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.097 7.123 -0.902 1.00 0.00 H new ATOM 0 HH22 ARG A 66 20.991 8.506 -1.542 1.00 0.00 H new ATOM 1008 N LYS A 67 19.225 0.536 -1.224 1.00 0.00 N ATOM 1009 CA LYS A 67 19.851 -0.494 -0.404 1.00 0.00 C ATOM 1010 C LYS A 67 19.096 -1.814 -0.518 1.00 0.00 C ATOM 1011 O LYS A 67 19.592 -2.774 -1.107 1.00 0.00 O ATOM 1012 CB LYS A 67 19.902 -0.048 1.060 1.00 0.00 C ATOM 1013 CG LYS A 67 21.169 0.708 1.421 1.00 0.00 C ATOM 1014 CD LYS A 67 20.916 1.725 2.521 1.00 0.00 C ATOM 1015 CE LYS A 67 21.119 1.117 3.900 1.00 0.00 C ATOM 1016 NZ LYS A 67 19.868 0.506 4.427 1.00 0.00 N ATOM 0 H LYS A 67 18.723 1.249 -0.694 1.00 0.00 H new ATOM 0 HA LYS A 67 20.867 -0.645 -0.768 1.00 0.00 H new ATOM 0 HB2 LYS A 67 19.039 0.585 1.269 1.00 0.00 H new ATOM 0 HB3 LYS A 67 19.817 -0.925 1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 67 21.935 0.003 1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 67 21.556 1.215 0.537 1.00 0.00 H new ATOM 0 HD2 LYS A 67 21.588 2.574 2.394 1.00 0.00 H new ATOM 0 HD3 LYS A 67 19.899 2.108 2.437 1.00 0.00 H new ATOM 0 HE2 LYS A 67 21.901 0.359 3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 67 21.465 1.887 4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 20.048 0.103 5.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 19.129 1.234 4.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 19.551 -0.247 3.783 1.00 0.00 H new ATOM 1030 N GLN A 68 17.894 -1.854 0.048 1.00 0.00 N ATOM 1031 CA GLN A 68 17.071 -3.057 0.008 1.00 0.00 C ATOM 1032 C GLN A 68 16.712 -3.424 -1.429 1.00 0.00 C ATOM 1033 O GLN A 68 16.852 -4.577 -1.839 1.00 0.00 O ATOM 1034 CB GLN A 68 15.795 -2.855 0.828 1.00 0.00 C ATOM 1035 CG GLN A 68 16.024 -2.905 2.330 1.00 0.00 C ATOM 1036 CD GLN A 68 16.049 -4.322 2.870 1.00 0.00 C ATOM 1037 OE1 GLN A 68 17.078 -4.799 3.349 1.00 0.00 O ATOM 1038 NE2 GLN A 68 14.911 -5.004 2.796 1.00 0.00 N ATOM 0 H GLN A 68 17.469 -1.068 0.539 1.00 0.00 H new ATOM 0 HA GLN A 68 17.647 -3.875 0.440 1.00 0.00 H new ATOM 0 HB2 GLN A 68 15.354 -1.893 0.568 1.00 0.00 H new ATOM 0 HB3 GLN A 68 15.071 -3.622 0.553 1.00 0.00 H new ATOM 0 HG2 GLN A 68 16.968 -2.414 2.566 1.00 0.00 H new ATOM 0 HG3 GLN A 68 15.237 -2.343 2.833 1.00 0.00 H new ATOM 0 HE21 GLN A 68 14.082 -4.570 2.391 1.00 0.00 H new ATOM 0 HE22 GLN A 68 14.867 -5.962 3.144 1.00 0.00 H new ATOM 1047 N HIS A 69 16.250 -2.436 -2.189 1.00 0.00 N ATOM 1048 CA HIS A 69 15.872 -2.656 -3.580 1.00 0.00 C ATOM 1049 C HIS A 69 16.865 -1.986 -4.525 1.00 0.00 C ATOM 1050 O HIS A 69 17.867 -1.421 -4.089 1.00 0.00 O ATOM 1051 CB HIS A 69 14.463 -2.120 -3.838 1.00 0.00 C ATOM 1052 CG HIS A 69 13.467 -2.526 -2.796 1.00 0.00 C ATOM 1053 ND1 HIS A 69 13.175 -1.983 -1.591 1.00 0.00 N flip ATOM 1054 CD2 HIS A 69 12.633 -3.616 -2.937 1.00 0.00 C flip ATOM 1055 CE1 HIS A 69 12.179 -2.746 -1.032 1.00 0.00 C flip ATOM 1056 NE2 HIS A 69 11.870 -3.724 -1.864 1.00 0.00 N flip ATOM 0 H HIS A 69 16.129 -1.476 -1.865 1.00 0.00 H new ATOM 0 HA HIS A 69 15.885 -3.729 -3.769 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.501 -1.032 -3.888 1.00 0.00 H new ATOM 0 HB3 HIS A 69 14.122 -2.472 -4.811 1.00 0.00 H new ATOM 0 HD2 HIS A 69 12.608 -4.277 -3.791 1.00 0.00 H new ATOM 0 HE1 HIS A 69 11.723 -2.574 -0.068 1.00 0.00 H new ATOM 0 HE2 HIS A 69 11.162 -4.441 -1.705 1.00 0.00 H new ATOM 1064 N SER A 70 16.579 -2.054 -5.822 1.00 0.00 N ATOM 1065 CA SER A 70 17.449 -1.459 -6.829 1.00 0.00 C ATOM 1066 C SER A 70 16.781 -0.252 -7.480 1.00 0.00 C ATOM 1067 O SER A 70 15.908 -0.399 -8.336 1.00 0.00 O ATOM 1068 CB SER A 70 17.812 -2.493 -7.896 1.00 0.00 C ATOM 1069 OG SER A 70 18.812 -1.997 -8.768 1.00 0.00 O ATOM 0 H SER A 70 15.751 -2.515 -6.199 1.00 0.00 H new ATOM 0 HA SER A 70 18.360 -1.124 -6.333 1.00 0.00 H new ATOM 0 HB2 SER A 70 18.164 -3.407 -7.417 1.00 0.00 H new ATOM 0 HB3 SER A 70 16.923 -2.756 -8.469 1.00 0.00 H new ATOM 0 HG SER A 70 19.027 -2.677 -9.440 1.00 0.00 H new ATOM 1075 N TYR A 71 17.195 0.940 -7.067 1.00 0.00 N ATOM 1076 CA TYR A 71 16.636 2.174 -7.607 1.00 0.00 C ATOM 1077 C TYR A 71 17.742 3.120 -8.063 1.00 0.00 C ATOM 1078 O TYR A 71 17.660 4.332 -7.862 1.00 0.00 O ATOM 1079 CB TYR A 71 15.760 2.863 -6.559 1.00 0.00 C ATOM 1080 CG TYR A 71 14.298 2.487 -6.650 1.00 0.00 C ATOM 1081 CD1 TYR A 71 13.867 1.209 -6.315 1.00 0.00 C ATOM 1082 CD2 TYR A 71 13.348 3.410 -7.069 1.00 0.00 C ATOM 1083 CE1 TYR A 71 12.533 0.861 -6.398 1.00 0.00 C ATOM 1084 CE2 TYR A 71 12.011 3.071 -7.152 1.00 0.00 C ATOM 1085 CZ TYR A 71 11.609 1.795 -6.816 1.00 0.00 C ATOM 1086 OH TYR A 71 10.278 1.453 -6.898 1.00 0.00 O ATOM 0 H TYR A 71 17.916 1.079 -6.359 1.00 0.00 H new ATOM 0 HA TYR A 71 16.024 1.917 -8.471 1.00 0.00 H new ATOM 0 HB2 TYR A 71 16.130 2.611 -5.565 1.00 0.00 H new ATOM 0 HB3 TYR A 71 15.856 3.943 -6.670 1.00 0.00 H new ATOM 0 HD1 TYR A 71 14.587 0.476 -5.984 1.00 0.00 H new ATOM 0 HD2 TYR A 71 13.660 4.409 -7.334 1.00 0.00 H new ATOM 0 HE1 TYR A 71 12.215 -0.138 -6.137 1.00 0.00 H new ATOM 0 HE2 TYR A 71 11.285 3.801 -7.478 1.00 0.00 H new ATOM 0 HH TYR A 71 9.760 2.225 -7.208 1.00 0.00 H new