USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 452 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 Single : A 9 THR OG1 : rot -30:sc= 0.337 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.256 X(o=-0.26,f=-0.34) USER MOD Single : A 13 THR OG1 : rot 78:sc= 0.796 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 23 ASN : amide:sc= -3.63! K(o=-3.6!,f=-0.065) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.32 USER MOD Single : A 36 HIS : no HD1:sc= -0.282 X(o=-0.28,f=-0.092) USER MOD Single : A 39 SER OG : rot 79:sc= 0.802 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.25) USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.026) USER MOD Single : A 50 GLN : amide:sc= -0.317 K(o=-0.32,f=-0.87) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 54 MET CE :methyl 177:sc= 0 (180deg=-0.0123) USER MOD Single : A 55 LYS NZ :NH3+ -172:sc= -0.0139 (180deg=-0.0855) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -11.157 -2.030 2.860 1.00 0.94 N ATOM 172 CA THR A 9 -12.123 -0.982 2.589 1.00 0.97 C ATOM 173 C THR A 9 -11.764 -0.254 1.286 1.00 0.87 C ATOM 174 O THR A 9 -10.608 -0.222 0.849 1.00 0.77 O ATOM 175 CB THR A 9 -12.186 -0.069 3.816 1.00 1.03 C ATOM 176 OG1 THR A 9 -10.870 0.185 4.258 1.00 2.03 O ATOM 177 CG2 THR A 9 -12.940 -0.789 4.939 1.00 1.64 C ATOM 0 HA THR A 9 -13.122 -1.387 2.427 1.00 0.97 H new ATOM 0 HB THR A 9 -12.692 0.862 3.559 1.00 1.03 H new ATOM 0 HG1 THR A 9 -10.298 -0.580 4.039 1.00 2.03 H new ATOM 0 HG21 THR A 9 -12.989 -0.144 5.816 1.00 1.64 H new ATOM 0 HG22 THR A 9 -13.951 -1.025 4.606 1.00 1.64 H new ATOM 0 HG23 THR A 9 -12.418 -1.711 5.195 1.00 1.64 H new ATOM 185 N ARG A 10 -12.794 0.231 0.591 1.00 0.88 N ATOM 186 CA ARG A 10 -12.639 0.786 -0.744 1.00 0.73 C ATOM 187 C ARG A 10 -11.666 1.960 -0.675 1.00 0.61 C ATOM 188 O ARG A 10 -10.658 1.982 -1.368 1.00 0.57 O ATOM 189 CB ARG A 10 -14.015 1.173 -1.299 1.00 0.73 C ATOM 190 CG ARG A 10 -13.991 1.528 -2.789 1.00 1.10 C ATOM 191 CD ARG A 10 -13.414 0.414 -3.671 1.00 2.00 C ATOM 192 NE ARG A 10 -13.755 0.623 -5.088 1.00 2.88 N ATOM 193 CZ ARG A 10 -13.750 -0.336 -6.031 1.00 4.33 C ATOM 194 NH1 ARG A 10 -13.363 -1.578 -5.715 1.00 4.94 N ATOM 195 NH2 ARG A 10 -14.133 -0.055 -7.281 1.00 5.59 N ATOM 0 H ARG A 10 -13.752 0.248 0.940 1.00 0.88 H new ATOM 0 HA ARG A 10 -12.219 0.053 -1.433 1.00 0.73 H new ATOM 0 HB2 ARG A 10 -14.708 0.347 -1.141 1.00 0.73 H new ATOM 0 HB3 ARG A 10 -14.400 2.024 -0.736 1.00 0.73 H new ATOM 0 HG2 ARG A 10 -15.006 1.753 -3.118 1.00 1.10 H new ATOM 0 HG3 ARG A 10 -13.402 2.434 -2.930 1.00 1.10 H new ATOM 0 HD2 ARG A 10 -12.331 0.381 -3.557 1.00 2.00 H new ATOM 0 HD3 ARG A 10 -13.799 -0.551 -3.341 1.00 2.00 H new ATOM 0 HE ARG A 10 -14.015 1.566 -5.376 1.00 2.88 H new ATOM 0 HH11 ARG A 10 -13.073 -1.795 -4.761 1.00 4.94 H new ATOM 0 HH12 ARG A 10 -13.358 -2.308 -6.428 1.00 4.94 H new ATOM 0 HH21 ARG A 10 -14.431 0.890 -7.523 1.00 5.59 H new ATOM 0 HH22 ARG A 10 -14.127 -0.786 -7.993 1.00 5.59 H new ATOM 209 N TYR A 11 -11.993 2.921 0.199 1.00 0.62 N ATOM 210 CA TYR A 11 -11.205 4.114 0.487 1.00 0.59 C ATOM 211 C TYR A 11 -9.744 3.746 0.759 1.00 0.56 C ATOM 212 O TYR A 11 -8.841 4.308 0.150 1.00 0.55 O ATOM 213 CB TYR A 11 -11.839 4.847 1.680 1.00 0.69 C ATOM 214 CG TYR A 11 -11.058 6.028 2.233 1.00 0.71 C ATOM 215 CD1 TYR A 11 -10.537 7.013 1.371 1.00 1.72 C ATOM 216 CD2 TYR A 11 -10.893 6.165 3.624 1.00 1.65 C ATOM 217 CE1 TYR A 11 -9.809 8.091 1.896 1.00 1.74 C ATOM 218 CE2 TYR A 11 -10.151 7.237 4.146 1.00 1.69 C ATOM 219 CZ TYR A 11 -9.574 8.174 3.275 1.00 0.86 C ATOM 220 OH TYR A 11 -8.743 9.139 3.751 1.00 0.98 O ATOM 0 H TYR A 11 -12.853 2.881 0.746 1.00 0.62 H new ATOM 0 HA TYR A 11 -11.207 4.778 -0.377 1.00 0.59 H new ATOM 0 HB2 TYR A 11 -12.826 5.199 1.381 1.00 0.69 H new ATOM 0 HB3 TYR A 11 -11.988 4.127 2.485 1.00 0.69 H new ATOM 0 HD1 TYR A 11 -10.698 6.938 0.306 1.00 1.72 H new ATOM 0 HD2 TYR A 11 -11.339 5.443 4.292 1.00 1.65 H new ATOM 0 HE1 TYR A 11 -9.429 8.858 1.237 1.00 1.74 H new ATOM 0 HE2 TYR A 11 -10.025 7.340 5.214 1.00 1.69 H new ATOM 0 HH TYR A 11 -8.683 9.067 4.726 1.00 0.98 H new ATOM 230 N GLN A 12 -9.511 2.770 1.642 1.00 0.57 N ATOM 231 CA GLN A 12 -8.179 2.279 1.943 1.00 0.55 C ATOM 232 C GLN A 12 -7.463 1.886 0.651 1.00 0.48 C ATOM 233 O GLN A 12 -6.353 2.338 0.372 1.00 0.42 O ATOM 234 CB GLN A 12 -8.329 1.098 2.903 1.00 0.60 C ATOM 235 CG GLN A 12 -7.033 0.384 3.244 1.00 0.68 C ATOM 236 CD GLN A 12 -7.276 -0.480 4.472 1.00 0.99 C ATOM 237 OE1 GLN A 12 -7.129 -0.008 5.592 1.00 2.25 O ATOM 238 NE2 GLN A 12 -7.677 -1.735 4.277 1.00 1.33 N ATOM 0 H GLN A 12 -10.250 2.302 2.166 1.00 0.57 H new ATOM 0 HA GLN A 12 -7.569 3.049 2.416 1.00 0.55 H new ATOM 0 HB2 GLN A 12 -8.784 1.455 3.827 1.00 0.60 H new ATOM 0 HB3 GLN A 12 -9.020 0.377 2.465 1.00 0.60 H new ATOM 0 HG2 GLN A 12 -6.705 -0.231 2.405 1.00 0.68 H new ATOM 0 HG3 GLN A 12 -6.240 1.107 3.438 1.00 0.68 H new ATOM 0 HE21 GLN A 12 -7.788 -2.093 3.329 1.00 1.33 H new ATOM 0 HE22 GLN A 12 -7.873 -2.338 5.076 1.00 1.33 H new ATOM 247 N THR A 13 -8.123 1.045 -0.144 1.00 0.52 N ATOM 248 CA THR A 13 -7.591 0.620 -1.427 1.00 0.50 C ATOM 249 C THR A 13 -7.324 1.828 -2.341 1.00 0.44 C ATOM 250 O THR A 13 -6.271 1.881 -2.972 1.00 0.40 O ATOM 251 CB THR A 13 -8.531 -0.417 -2.063 1.00 0.63 C ATOM 252 OG1 THR A 13 -8.929 -1.386 -1.106 1.00 1.10 O ATOM 253 CG2 THR A 13 -7.821 -1.148 -3.205 1.00 0.74 C ATOM 0 H THR A 13 -9.033 0.645 0.085 1.00 0.52 H new ATOM 0 HA THR A 13 -6.626 0.136 -1.277 1.00 0.50 H new ATOM 0 HB THR A 13 -9.404 0.117 -2.439 1.00 0.63 H new ATOM 0 HG1 THR A 13 -9.629 -1.011 -0.532 1.00 1.10 H new ATOM 0 HG21 THR A 13 -8.499 -1.879 -3.646 1.00 0.74 H new ATOM 0 HG22 THR A 13 -7.519 -0.428 -3.966 1.00 0.74 H new ATOM 0 HG23 THR A 13 -6.939 -1.658 -2.818 1.00 0.74 H new ATOM 261 N LEU A 14 -8.248 2.796 -2.412 1.00 0.46 N ATOM 262 CA LEU A 14 -8.084 4.022 -3.189 1.00 0.45 C ATOM 263 C LEU A 14 -6.800 4.735 -2.793 1.00 0.37 C ATOM 264 O LEU A 14 -5.949 4.962 -3.651 1.00 0.35 O ATOM 265 CB LEU A 14 -9.268 4.989 -3.021 1.00 0.52 C ATOM 266 CG LEU A 14 -10.287 4.909 -4.165 1.00 0.64 C ATOM 267 CD1 LEU A 14 -11.283 3.780 -3.910 1.00 0.76 C ATOM 268 CD2 LEU A 14 -11.026 6.244 -4.263 1.00 0.73 C ATOM 0 H LEU A 14 -9.141 2.744 -1.923 1.00 0.46 H new ATOM 0 HA LEU A 14 -8.040 3.722 -4.236 1.00 0.45 H new ATOM 0 HB2 LEU A 14 -9.773 4.774 -2.079 1.00 0.52 H new ATOM 0 HB3 LEU A 14 -8.888 6.008 -2.953 1.00 0.52 H new ATOM 0 HG LEU A 14 -9.767 4.704 -5.101 1.00 0.64 H new ATOM 0 HD11 LEU A 14 -12.000 3.735 -4.730 1.00 0.76 H new ATOM 0 HD12 LEU A 14 -10.749 2.832 -3.843 1.00 0.76 H new ATOM 0 HD13 LEU A 14 -11.812 3.966 -2.975 1.00 0.76 H new ATOM 0 HD21 LEU A 14 -11.753 6.199 -5.074 1.00 0.73 H new ATOM 0 HD22 LEU A 14 -11.541 6.444 -3.324 1.00 0.73 H new ATOM 0 HD23 LEU A 14 -10.311 7.042 -4.462 1.00 0.73 H new ATOM 280 N GLU A 15 -6.659 5.098 -1.516 1.00 0.41 N ATOM 281 CA GLU A 15 -5.467 5.801 -1.083 1.00 0.43 C ATOM 282 C GLU A 15 -4.238 4.956 -1.395 1.00 0.35 C ATOM 283 O GLU A 15 -3.255 5.490 -1.896 1.00 0.38 O ATOM 284 CB GLU A 15 -5.544 6.212 0.389 1.00 0.67 C ATOM 285 CG GLU A 15 -6.805 7.043 0.706 1.00 0.72 C ATOM 286 CD GLU A 15 -7.132 8.104 -0.351 1.00 2.09 C ATOM 287 OE1 GLU A 15 -6.419 9.130 -0.395 1.00 3.31 O ATOM 288 OE2 GLU A 15 -8.102 7.887 -1.110 1.00 3.19 O ATOM 0 H GLU A 15 -7.345 4.918 -0.783 1.00 0.41 H new ATOM 0 HA GLU A 15 -5.387 6.735 -1.639 1.00 0.43 H new ATOM 0 HB2 GLU A 15 -5.535 5.318 1.013 1.00 0.67 H new ATOM 0 HB3 GLU A 15 -4.657 6.790 0.648 1.00 0.67 H new ATOM 0 HG2 GLU A 15 -7.656 6.370 0.806 1.00 0.72 H new ATOM 0 HG3 GLU A 15 -6.672 7.534 1.670 1.00 0.72 H new ATOM 295 N LEU A 16 -4.294 3.635 -1.183 1.00 0.34 N ATOM 296 CA LEU A 16 -3.140 2.801 -1.455 1.00 0.32 C ATOM 297 C LEU A 16 -2.794 2.845 -2.944 1.00 0.31 C ATOM 298 O LEU A 16 -1.618 2.881 -3.291 1.00 0.32 O ATOM 299 CB LEU A 16 -3.387 1.370 -0.962 1.00 0.35 C ATOM 300 CG LEU A 16 -2.944 1.109 0.487 1.00 0.40 C ATOM 301 CD1 LEU A 16 -3.367 -0.308 0.887 1.00 0.42 C ATOM 302 CD2 LEU A 16 -1.439 1.255 0.699 1.00 0.47 C ATOM 0 H LEU A 16 -5.113 3.138 -0.831 1.00 0.34 H new ATOM 0 HA LEU A 16 -2.280 3.188 -0.908 1.00 0.32 H new ATOM 0 HB2 LEU A 16 -4.451 1.148 -1.049 1.00 0.35 H new ATOM 0 HB3 LEU A 16 -2.862 0.677 -1.619 1.00 0.35 H new ATOM 0 HG LEU A 16 -3.426 1.864 1.108 1.00 0.40 H new ATOM 0 HD11 LEU A 16 -3.058 -0.504 1.914 1.00 0.42 H new ATOM 0 HD12 LEU A 16 -4.450 -0.399 0.811 1.00 0.42 H new ATOM 0 HD13 LEU A 16 -2.894 -1.030 0.221 1.00 0.42 H new ATOM 0 HD21 LEU A 16 -1.198 1.057 1.743 1.00 0.47 H new ATOM 0 HD22 LEU A 16 -0.911 0.544 0.063 1.00 0.47 H new ATOM 0 HD23 LEU A 16 -1.132 2.269 0.442 1.00 0.47 H new ATOM 314 N GLU A 17 -3.799 2.861 -3.823 1.00 0.33 N ATOM 315 CA GLU A 17 -3.585 2.981 -5.257 1.00 0.35 C ATOM 316 C GLU A 17 -3.012 4.349 -5.629 1.00 0.40 C ATOM 317 O GLU A 17 -2.040 4.437 -6.373 1.00 0.47 O ATOM 318 CB GLU A 17 -4.871 2.670 -6.040 1.00 0.42 C ATOM 319 CG GLU A 17 -4.657 1.440 -6.935 1.00 0.64 C ATOM 320 CD GLU A 17 -5.733 1.298 -7.997 1.00 1.37 C ATOM 321 OE1 GLU A 17 -5.988 2.301 -8.695 1.00 1.98 O ATOM 322 OE2 GLU A 17 -6.265 0.169 -8.092 1.00 2.58 O ATOM 0 H GLU A 17 -4.781 2.791 -3.556 1.00 0.33 H new ATOM 0 HA GLU A 17 -2.842 2.236 -5.542 1.00 0.35 H new ATOM 0 HB2 GLU A 17 -5.693 2.488 -5.348 1.00 0.42 H new ATOM 0 HB3 GLU A 17 -5.152 3.529 -6.649 1.00 0.42 H new ATOM 0 HG2 GLU A 17 -3.682 1.511 -7.418 1.00 0.64 H new ATOM 0 HG3 GLU A 17 -4.642 0.543 -6.316 1.00 0.64 H new ATOM 329 N LYS A 18 -3.607 5.430 -5.135 1.00 0.48 N ATOM 330 CA LYS A 18 -3.147 6.773 -5.449 1.00 0.69 C ATOM 331 C LYS A 18 -1.714 6.969 -4.939 1.00 0.67 C ATOM 332 O LYS A 18 -0.844 7.426 -5.682 1.00 0.71 O ATOM 333 CB LYS A 18 -4.168 7.776 -4.903 1.00 0.93 C ATOM 334 CG LYS A 18 -3.721 9.238 -5.024 1.00 1.18 C ATOM 335 CD LYS A 18 -4.920 10.195 -5.116 1.00 1.96 C ATOM 336 CE LYS A 18 -6.029 9.842 -4.105 1.00 2.57 C ATOM 337 NZ LYS A 18 -6.985 10.946 -3.892 1.00 3.50 N ATOM 0 H LYS A 18 -4.414 5.398 -4.512 1.00 0.48 H new ATOM 0 HA LYS A 18 -3.089 6.941 -6.524 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -5.110 7.648 -5.436 1.00 0.93 H new ATOM 0 HB3 LYS A 18 -4.361 7.550 -3.854 1.00 0.93 H new ATOM 0 HG2 LYS A 18 -3.109 9.504 -4.162 1.00 1.18 H new ATOM 0 HG3 LYS A 18 -3.094 9.355 -5.908 1.00 1.18 H new ATOM 0 HD2 LYS A 18 -4.582 11.216 -4.939 1.00 1.96 H new ATOM 0 HD3 LYS A 18 -5.329 10.165 -6.126 1.00 1.96 H new ATOM 0 HE2 LYS A 18 -6.569 8.963 -4.458 1.00 2.57 H new ATOM 0 HE3 LYS A 18 -5.573 9.574 -3.152 1.00 2.57 H new ATOM 0 HZ1 LYS A 18 -7.707 10.652 -3.204 1.00 3.50 H new ATOM 0 HZ2 LYS A 18 -6.479 11.778 -3.528 1.00 3.50 H new ATOM 0 HZ3 LYS A 18 -7.444 11.187 -4.794 1.00 3.50 H new ATOM 351 N GLU A 19 -1.450 6.575 -3.692 1.00 0.67 N ATOM 352 CA GLU A 19 -0.104 6.544 -3.150 1.00 0.68 C ATOM 353 C GLU A 19 0.784 5.645 -4.010 1.00 0.64 C ATOM 354 O GLU A 19 1.858 6.076 -4.383 1.00 0.77 O ATOM 355 CB GLU A 19 -0.092 6.194 -1.655 1.00 0.79 C ATOM 356 CG GLU A 19 -0.561 7.426 -0.863 1.00 2.19 C ATOM 357 CD GLU A 19 -0.731 7.168 0.627 1.00 2.37 C ATOM 358 OE1 GLU A 19 -1.838 6.725 0.991 1.00 3.48 O ATOM 359 OE2 GLU A 19 0.250 7.394 1.382 1.00 2.67 O ATOM 0 H GLU A 19 -2.168 6.270 -3.035 1.00 0.67 H new ATOM 0 HA GLU A 19 0.323 7.546 -3.197 1.00 0.68 H new ATOM 0 HB2 GLU A 19 -0.747 5.345 -1.459 1.00 0.79 H new ATOM 0 HB3 GLU A 19 0.910 5.901 -1.342 1.00 0.79 H new ATOM 0 HG2 GLU A 19 0.159 8.232 -1.003 1.00 2.19 H new ATOM 0 HG3 GLU A 19 -1.510 7.771 -1.273 1.00 2.19 H new ATOM 366 N PHE A 20 0.349 4.448 -4.405 1.00 0.54 N ATOM 367 CA PHE A 20 1.112 3.601 -5.322 1.00 0.55 C ATOM 368 C PHE A 20 1.502 4.338 -6.608 1.00 0.50 C ATOM 369 O PHE A 20 2.662 4.305 -7.017 1.00 0.49 O ATOM 370 CB PHE A 20 0.328 2.314 -5.614 1.00 0.59 C ATOM 371 CG PHE A 20 0.950 1.405 -6.647 1.00 0.73 C ATOM 372 CD1 PHE A 20 2.224 0.856 -6.422 1.00 1.25 C ATOM 373 CD2 PHE A 20 0.284 1.169 -7.865 1.00 2.02 C ATOM 374 CE1 PHE A 20 2.829 0.064 -7.408 1.00 1.24 C ATOM 375 CE2 PHE A 20 0.897 0.390 -8.857 1.00 2.18 C ATOM 376 CZ PHE A 20 2.169 -0.159 -8.627 1.00 1.09 C ATOM 0 H PHE A 20 -0.535 4.041 -4.101 1.00 0.54 H new ATOM 0 HA PHE A 20 2.051 3.334 -4.836 1.00 0.55 H new ATOM 0 HB2 PHE A 20 0.215 1.757 -4.684 1.00 0.59 H new ATOM 0 HB3 PHE A 20 -0.674 2.585 -5.947 1.00 0.59 H new ATOM 0 HD1 PHE A 20 2.737 1.044 -5.490 1.00 1.25 H new ATOM 0 HD2 PHE A 20 -0.697 1.587 -8.035 1.00 2.02 H new ATOM 0 HE1 PHE A 20 3.800 -0.373 -7.230 1.00 1.24 H new ATOM 0 HE2 PHE A 20 0.392 0.213 -9.795 1.00 2.18 H new ATOM 0 HZ PHE A 20 2.642 -0.756 -9.392 1.00 1.09 H new ATOM 386 N HIS A 21 0.545 5.018 -7.240 1.00 0.53 N ATOM 387 CA HIS A 21 0.797 5.820 -8.428 1.00 0.56 C ATOM 388 C HIS A 21 1.730 7.000 -8.133 1.00 0.59 C ATOM 389 O HIS A 21 2.444 7.440 -9.030 1.00 0.65 O ATOM 390 CB HIS A 21 -0.531 6.261 -9.062 1.00 0.69 C ATOM 391 CG HIS A 21 -1.143 5.177 -9.915 1.00 2.08 C ATOM 392 ND1 HIS A 21 -0.626 4.729 -11.111 1.00 3.03 N ATOM 393 CD2 HIS A 21 -2.266 4.439 -9.647 1.00 3.61 C ATOM 394 CE1 HIS A 21 -1.422 3.739 -11.550 1.00 4.54 C ATOM 395 NE2 HIS A 21 -2.429 3.523 -10.692 1.00 5.00 N ATOM 0 H HIS A 21 -0.429 5.025 -6.938 1.00 0.53 H new ATOM 0 HA HIS A 21 1.321 5.202 -9.157 1.00 0.56 H new ATOM 0 HB2 HIS A 21 -1.232 6.541 -8.276 1.00 0.69 H new ATOM 0 HB3 HIS A 21 -0.364 7.149 -9.671 1.00 0.69 H new ATOM 0 HD2 HIS A 21 -2.909 4.545 -8.786 1.00 3.61 H new ATOM 0 HE1 HIS A 21 -1.271 3.192 -12.469 1.00 4.54 H new ATOM 0 HE2 HIS A 21 -3.169 2.827 -10.783 1.00 5.00 H new ATOM 403 N PHE A 22 1.751 7.502 -6.895 1.00 0.60 N ATOM 404 CA PHE A 22 2.591 8.638 -6.526 1.00 0.69 C ATOM 405 C PHE A 22 4.017 8.166 -6.243 1.00 0.64 C ATOM 406 O PHE A 22 4.992 8.763 -6.693 1.00 0.78 O ATOM 407 CB PHE A 22 1.974 9.343 -5.307 1.00 0.81 C ATOM 408 CG PHE A 22 2.910 10.221 -4.500 1.00 0.91 C ATOM 409 CD1 PHE A 22 3.774 11.115 -5.161 1.00 2.02 C ATOM 410 CD2 PHE A 22 2.785 10.292 -3.101 1.00 1.47 C ATOM 411 CE1 PHE A 22 4.648 11.929 -4.422 1.00 2.06 C ATOM 412 CE2 PHE A 22 3.649 11.114 -2.359 1.00 1.55 C ATOM 413 CZ PHE A 22 4.602 11.911 -3.018 1.00 1.14 C ATOM 0 H PHE A 22 1.189 7.133 -6.127 1.00 0.60 H new ATOM 0 HA PHE A 22 2.641 9.351 -7.349 1.00 0.69 H new ATOM 0 HB2 PHE A 22 1.140 9.955 -5.650 1.00 0.81 H new ATOM 0 HB3 PHE A 22 1.560 8.583 -4.644 1.00 0.81 H new ATOM 0 HD1 PHE A 22 3.765 11.175 -6.239 1.00 2.02 H new ATOM 0 HD2 PHE A 22 2.024 9.714 -2.597 1.00 1.47 H new ATOM 0 HE1 PHE A 22 5.354 12.568 -4.932 1.00 2.06 H new ATOM 0 HE2 PHE A 22 3.581 11.134 -1.281 1.00 1.55 H new ATOM 0 HZ PHE A 22 5.297 12.508 -2.446 1.00 1.14 H new ATOM 423 N ASN A 23 4.123 7.092 -5.473 1.00 0.63 N ATOM 424 CA ASN A 23 5.320 6.577 -4.863 1.00 0.67 C ATOM 425 C ASN A 23 5.175 5.058 -4.837 1.00 0.72 C ATOM 426 O ASN A 23 4.334 4.493 -4.146 1.00 0.82 O ATOM 427 CB ASN A 23 5.501 7.199 -3.466 1.00 0.92 C ATOM 428 CG ASN A 23 4.401 6.820 -2.473 1.00 2.55 C ATOM 429 OD1 ASN A 23 3.394 7.502 -2.332 1.00 4.15 O ATOM 430 ND2 ASN A 23 4.595 5.734 -1.739 1.00 3.69 N ATOM 0 H ASN A 23 3.308 6.522 -5.248 1.00 0.63 H new ATOM 0 HA ASN A 23 6.220 6.837 -5.420 1.00 0.67 H new ATOM 0 HB2 ASN A 23 6.465 6.888 -3.062 1.00 0.92 H new ATOM 0 HB3 ASN A 23 5.531 8.284 -3.563 1.00 0.92 H new ATOM 0 HD21 ASN A 23 3.900 5.456 -1.045 1.00 3.69 H new ATOM 0 HD22 ASN A 23 5.439 5.176 -1.868 1.00 3.69 H new ATOM 437 N ARG A 24 6.004 4.364 -5.609 1.00 0.80 N ATOM 438 CA ARG A 24 5.980 2.914 -5.606 1.00 1.00 C ATOM 439 C ARG A 24 6.801 2.355 -4.439 1.00 1.01 C ATOM 440 O ARG A 24 6.678 1.166 -4.128 1.00 1.31 O ATOM 441 CB ARG A 24 6.490 2.399 -6.947 1.00 1.15 C ATOM 442 CG ARG A 24 5.585 2.864 -8.099 1.00 1.54 C ATOM 443 CD ARG A 24 6.130 2.446 -9.469 1.00 1.50 C ATOM 444 NE ARG A 24 6.129 0.987 -9.633 1.00 2.35 N ATOM 445 CZ ARG A 24 7.111 0.152 -9.268 1.00 3.75 C ATOM 446 NH1 ARG A 24 8.231 0.616 -8.709 1.00 4.24 N ATOM 447 NH2 ARG A 24 6.959 -1.163 -9.438 1.00 5.31 N ATOM 0 H ARG A 24 6.692 4.780 -6.237 1.00 0.80 H new ATOM 0 HA ARG A 24 4.955 2.570 -5.467 1.00 1.00 H new ATOM 0 HB2 ARG A 24 7.507 2.754 -7.113 1.00 1.15 H new ATOM 0 HB3 ARG A 24 6.531 1.310 -6.930 1.00 1.15 H new ATOM 0 HG2 ARG A 24 4.587 2.448 -7.965 1.00 1.54 H new ATOM 0 HG3 ARG A 24 5.485 3.949 -8.065 1.00 1.54 H new ATOM 0 HD2 ARG A 24 5.527 2.901 -10.255 1.00 1.50 H new ATOM 0 HD3 ARG A 24 7.145 2.825 -9.587 1.00 1.50 H new ATOM 0 HE ARG A 24 5.304 0.570 -10.065 1.00 2.35 H new ATOM 0 HH11 ARG A 24 8.347 1.618 -8.555 1.00 4.24 H new ATOM 0 HH12 ARG A 24 8.971 -0.031 -8.436 1.00 4.24 H new ATOM 0 HH21 ARG A 24 6.098 -1.529 -9.844 1.00 5.31 H new ATOM 0 HH22 ARG A 24 7.704 -1.802 -9.162 1.00 5.31 H new ATOM 461 N TYR A 25 7.666 3.178 -3.828 1.00 0.75 N ATOM 462 CA TYR A 25 8.505 2.804 -2.695 1.00 0.66 C ATOM 463 C TYR A 25 8.014 3.555 -1.458 1.00 0.62 C ATOM 464 O TYR A 25 7.360 4.593 -1.576 1.00 0.80 O ATOM 465 CB TYR A 25 9.993 3.077 -2.992 1.00 0.97 C ATOM 466 CG TYR A 25 10.767 1.919 -3.609 1.00 1.09 C ATOM 467 CD1 TYR A 25 10.181 1.118 -4.609 1.00 1.99 C ATOM 468 CD2 TYR A 25 12.132 1.740 -3.302 1.00 2.22 C ATOM 469 CE1 TYR A 25 10.907 0.076 -5.205 1.00 1.94 C ATOM 470 CE2 TYR A 25 12.879 0.738 -3.948 1.00 2.43 C ATOM 471 CZ TYR A 25 12.272 -0.077 -4.919 1.00 1.45 C ATOM 472 OH TYR A 25 12.960 -1.097 -5.505 1.00 1.67 O ATOM 0 H TYR A 25 7.800 4.146 -4.121 1.00 0.75 H new ATOM 0 HA TYR A 25 8.426 1.733 -2.510 1.00 0.66 H new ATOM 0 HB2 TYR A 25 10.059 3.933 -3.664 1.00 0.97 H new ATOM 0 HB3 TYR A 25 10.484 3.363 -2.062 1.00 0.97 H new ATOM 0 HD1 TYR A 25 9.164 1.308 -4.919 1.00 1.99 H new ATOM 0 HD2 TYR A 25 12.606 2.375 -2.568 1.00 2.22 H new ATOM 0 HE1 TYR A 25 10.416 -0.607 -5.883 1.00 1.94 H new ATOM 0 HE2 TYR A 25 13.920 0.595 -3.698 1.00 2.43 H new ATOM 0 HH TYR A 25 13.894 -1.073 -5.211 1.00 1.67 H new ATOM 482 N LEU A 26 8.300 2.974 -0.288 1.00 0.68 N ATOM 483 CA LEU A 26 7.924 3.429 1.040 1.00 0.61 C ATOM 484 C LEU A 26 8.936 2.858 2.030 1.00 0.58 C ATOM 485 O LEU A 26 9.419 1.744 1.827 1.00 0.74 O ATOM 486 CB LEU A 26 6.541 2.876 1.409 1.00 0.66 C ATOM 487 CG LEU A 26 5.392 3.566 0.671 1.00 0.82 C ATOM 488 CD1 LEU A 26 4.077 2.897 1.070 1.00 0.88 C ATOM 489 CD2 LEU A 26 5.352 5.054 1.035 1.00 1.04 C ATOM 0 H LEU A 26 8.841 2.110 -0.250 1.00 0.68 H new ATOM 0 HA LEU A 26 7.903 4.518 1.066 1.00 0.61 H new ATOM 0 HB2 LEU A 26 6.515 1.809 1.189 1.00 0.66 H new ATOM 0 HB3 LEU A 26 6.390 2.984 2.483 1.00 0.66 H new ATOM 0 HG LEU A 26 5.541 3.476 -0.405 1.00 0.82 H new ATOM 0 HD11 LEU A 26 3.250 3.381 0.550 1.00 0.88 H new ATOM 0 HD12 LEU A 26 4.109 1.842 0.799 1.00 0.88 H new ATOM 0 HD13 LEU A 26 3.933 2.991 2.146 1.00 0.88 H new ATOM 0 HD21 LEU A 26 4.531 5.536 0.505 1.00 1.04 H new ATOM 0 HD22 LEU A 26 5.203 5.162 2.109 1.00 1.04 H new ATOM 0 HD23 LEU A 26 6.293 5.524 0.750 1.00 1.04 H new ATOM 501 N THR A 27 9.223 3.598 3.102 1.00 0.60 N ATOM 502 CA THR A 27 10.083 3.174 4.193 1.00 0.65 C ATOM 503 C THR A 27 9.239 2.561 5.320 1.00 0.64 C ATOM 504 O THR A 27 8.010 2.659 5.325 1.00 0.59 O ATOM 505 CB THR A 27 10.896 4.393 4.658 1.00 0.83 C ATOM 506 OG1 THR A 27 10.044 5.512 4.775 1.00 1.04 O ATOM 507 CG2 THR A 27 11.982 4.727 3.634 1.00 0.81 C ATOM 0 H THR A 27 8.848 4.538 3.233 1.00 0.60 H new ATOM 0 HA THR A 27 10.777 2.398 3.870 1.00 0.65 H new ATOM 0 HB THR A 27 11.353 4.157 5.619 1.00 0.83 H new ATOM 0 HG1 THR A 27 10.563 6.288 5.073 1.00 1.04 H new ATOM 0 HG21 THR A 27 12.550 5.592 3.975 1.00 0.81 H new ATOM 0 HG22 THR A 27 12.651 3.874 3.522 1.00 0.81 H new ATOM 0 HG23 THR A 27 11.519 4.953 2.673 1.00 0.81 H new ATOM 515 N ARG A 28 9.908 1.909 6.277 1.00 0.75 N ATOM 516 CA ARG A 28 9.283 1.233 7.408 1.00 0.86 C ATOM 517 C ARG A 28 8.367 2.194 8.168 1.00 0.85 C ATOM 518 O ARG A 28 7.160 1.977 8.242 1.00 0.81 O ATOM 519 CB ARG A 28 10.398 0.657 8.295 1.00 1.08 C ATOM 520 CG ARG A 28 9.917 -0.221 9.464 1.00 1.36 C ATOM 521 CD ARG A 28 10.183 0.416 10.839 1.00 1.16 C ATOM 522 NE ARG A 28 10.258 -0.619 11.887 1.00 2.27 N ATOM 523 CZ ARG A 28 11.033 -0.563 12.986 1.00 2.79 C ATOM 524 NH1 ARG A 28 11.625 0.588 13.331 1.00 3.00 N ATOM 525 NH2 ARG A 28 11.224 -1.657 13.732 1.00 4.20 N ATOM 0 H ARG A 28 10.925 1.838 6.282 1.00 0.75 H new ATOM 0 HA ARG A 28 8.649 0.414 7.067 1.00 0.86 H new ATOM 0 HB2 ARG A 28 11.069 0.067 7.671 1.00 1.08 H new ATOM 0 HB3 ARG A 28 10.983 1.484 8.699 1.00 1.08 H new ATOM 0 HG2 ARG A 28 8.849 -0.408 9.356 1.00 1.36 H new ATOM 0 HG3 ARG A 28 10.416 -1.189 9.415 1.00 1.36 H new ATOM 0 HD2 ARG A 28 11.116 0.980 10.810 1.00 1.16 H new ATOM 0 HD3 ARG A 28 9.390 1.125 11.077 1.00 1.16 H new ATOM 0 HE ARG A 28 9.674 -1.447 11.769 1.00 2.27 H new ATOM 0 HH11 ARG A 28 11.489 1.423 12.761 1.00 3.00 H new ATOM 0 HH12 ARG A 28 12.212 0.630 14.164 1.00 3.00 H new ATOM 0 HH21 ARG A 28 10.782 -2.538 13.469 1.00 4.20 H new ATOM 0 HH22 ARG A 28 11.812 -1.611 14.564 1.00 4.20 H new ATOM 539 N ARG A 29 8.947 3.275 8.703 1.00 0.97 N ATOM 540 CA ARG A 29 8.213 4.294 9.444 1.00 1.04 C ATOM 541 C ARG A 29 7.000 4.761 8.635 1.00 0.90 C ATOM 542 O ARG A 29 5.905 4.872 9.179 1.00 0.87 O ATOM 543 CB ARG A 29 9.139 5.476 9.778 1.00 1.21 C ATOM 544 CG ARG A 29 8.773 6.193 11.089 1.00 1.81 C ATOM 545 CD ARG A 29 9.509 5.624 12.315 1.00 3.29 C ATOM 546 NE ARG A 29 8.861 4.425 12.872 1.00 4.79 N ATOM 547 CZ ARG A 29 9.349 3.713 13.904 1.00 6.35 C ATOM 548 NH1 ARG A 29 10.573 3.982 14.377 1.00 6.80 N ATOM 549 NH2 ARG A 29 8.621 2.737 14.458 1.00 7.92 N ATOM 0 H ARG A 29 9.947 3.464 8.630 1.00 0.97 H new ATOM 0 HA ARG A 29 7.855 3.866 10.380 1.00 1.04 H new ATOM 0 HB2 ARG A 29 10.165 5.115 9.845 1.00 1.21 H new ATOM 0 HB3 ARG A 29 9.107 6.195 8.959 1.00 1.21 H new ATOM 0 HG2 ARG A 29 9.006 7.254 10.993 1.00 1.81 H new ATOM 0 HG3 ARG A 29 7.698 6.116 11.250 1.00 1.81 H new ATOM 0 HD2 ARG A 29 10.534 5.379 12.035 1.00 3.29 H new ATOM 0 HD3 ARG A 29 9.564 6.392 13.087 1.00 3.29 H new ATOM 0 HE ARG A 29 7.987 4.114 12.449 1.00 4.79 H new ATOM 0 HH11 ARG A 29 11.131 4.724 13.955 1.00 6.80 H new ATOM 0 HH12 ARG A 29 10.947 3.445 15.159 1.00 6.80 H new ATOM 0 HH21 ARG A 29 7.690 2.529 14.098 1.00 7.92 H new ATOM 0 HH22 ARG A 29 8.997 2.201 15.240 1.00 7.92 H new ATOM 563 N ARG A 30 7.199 4.998 7.331 1.00 0.87 N ATOM 564 CA ARG A 30 6.124 5.395 6.434 1.00 0.74 C ATOM 565 C ARG A 30 4.995 4.378 6.499 1.00 0.61 C ATOM 566 O ARG A 30 3.837 4.727 6.693 1.00 0.59 O ATOM 567 CB ARG A 30 6.610 5.491 4.977 1.00 0.81 C ATOM 568 CG ARG A 30 6.245 6.830 4.336 1.00 0.96 C ATOM 569 CD ARG A 30 4.755 7.185 4.423 1.00 1.10 C ATOM 570 NE ARG A 30 3.845 6.270 3.715 1.00 2.18 N ATOM 571 CZ ARG A 30 2.685 6.628 3.134 1.00 2.99 C ATOM 572 NH1 ARG A 30 2.084 7.794 3.376 1.00 3.71 N ATOM 573 NH2 ARG A 30 2.102 5.794 2.275 1.00 3.88 N ATOM 0 H ARG A 30 8.109 4.918 6.877 1.00 0.87 H new ATOM 0 HA ARG A 30 5.775 6.377 6.755 1.00 0.74 H new ATOM 0 HB2 ARG A 30 7.691 5.358 4.947 1.00 0.81 H new ATOM 0 HB3 ARG A 30 6.172 4.680 4.395 1.00 0.81 H new ATOM 0 HG2 ARG A 30 6.823 7.619 4.816 1.00 0.96 H new ATOM 0 HG3 ARG A 30 6.541 6.811 3.287 1.00 0.96 H new ATOM 0 HD2 ARG A 30 4.467 7.215 5.474 1.00 1.10 H new ATOM 0 HD3 ARG A 30 4.615 8.190 4.025 1.00 1.10 H new ATOM 0 HE ARG A 30 4.115 5.288 3.660 1.00 2.18 H new ATOM 0 HH11 ARG A 30 2.504 8.459 4.026 1.00 3.71 H new ATOM 0 HH12 ARG A 30 1.205 8.021 2.911 1.00 3.71 H new ATOM 0 HH21 ARG A 30 2.535 4.895 2.064 1.00 3.88 H new ATOM 0 HH22 ARG A 30 1.223 6.054 1.828 1.00 3.88 H new ATOM 587 N ARG A 31 5.346 3.111 6.285 1.00 0.57 N ATOM 588 CA ARG A 31 4.386 2.027 6.234 1.00 0.50 C ATOM 589 C ARG A 31 3.586 1.973 7.538 1.00 0.54 C ATOM 590 O ARG A 31 2.366 1.812 7.515 1.00 0.52 O ATOM 591 CB ARG A 31 5.112 0.717 5.912 1.00 0.54 C ATOM 592 CG ARG A 31 4.265 -0.124 4.956 1.00 0.61 C ATOM 593 CD ARG A 31 4.855 -1.526 4.834 1.00 0.70 C ATOM 594 NE ARG A 31 6.279 -1.498 4.472 1.00 1.19 N ATOM 595 CZ ARG A 31 7.196 -2.380 4.903 1.00 1.88 C ATOM 596 NH1 ARG A 31 6.809 -3.457 5.599 1.00 2.43 N ATOM 597 NH2 ARG A 31 8.492 -2.178 4.636 1.00 2.75 N ATOM 0 H ARG A 31 6.311 2.814 6.142 1.00 0.57 H new ATOM 0 HA ARG A 31 3.662 2.195 5.436 1.00 0.50 H new ATOM 0 HB2 ARG A 31 6.082 0.929 5.462 1.00 0.54 H new ATOM 0 HB3 ARG A 31 5.301 0.161 6.830 1.00 0.54 H new ATOM 0 HG2 ARG A 31 3.239 -0.182 5.321 1.00 0.61 H new ATOM 0 HG3 ARG A 31 4.228 0.351 3.976 1.00 0.61 H new ATOM 0 HD2 ARG A 31 4.732 -2.054 5.780 1.00 0.70 H new ATOM 0 HD3 ARG A 31 4.301 -2.087 4.082 1.00 0.70 H new ATOM 0 HE ARG A 31 6.594 -0.755 3.848 1.00 1.19 H new ATOM 0 HH11 ARG A 31 5.820 -3.606 5.800 1.00 2.43 H new ATOM 0 HH12 ARG A 31 7.503 -4.128 5.927 1.00 2.43 H new ATOM 0 HH21 ARG A 31 8.781 -1.356 4.106 1.00 2.75 H new ATOM 0 HH22 ARG A 31 9.190 -2.846 4.962 1.00 2.75 H new ATOM 611 N ILE A 32 4.265 2.144 8.677 1.00 0.64 N ATOM 612 CA ILE A 32 3.570 2.293 9.951 1.00 0.69 C ATOM 613 C ILE A 32 2.651 3.527 9.914 1.00 0.62 C ATOM 614 O ILE A 32 1.505 3.432 10.349 1.00 0.60 O ATOM 615 CB ILE A 32 4.544 2.271 11.151 1.00 0.88 C ATOM 616 CG1 ILE A 32 5.041 0.844 11.468 1.00 0.92 C ATOM 617 CG2 ILE A 32 3.843 2.791 12.417 1.00 1.09 C ATOM 618 CD1 ILE A 32 6.125 0.331 10.524 1.00 1.81 C ATOM 0 H ILE A 32 5.282 2.182 8.739 1.00 0.64 H new ATOM 0 HA ILE A 32 2.926 1.427 10.104 1.00 0.69 H new ATOM 0 HB ILE A 32 5.388 2.902 10.872 1.00 0.88 H new ATOM 0 HG12 ILE A 32 5.425 0.824 12.488 1.00 0.92 H new ATOM 0 HG13 ILE A 32 4.193 0.161 11.433 1.00 0.92 H new ATOM 0 HG21 ILE A 32 4.541 2.770 13.254 1.00 1.09 H new ATOM 0 HG22 ILE A 32 3.505 3.814 12.252 1.00 1.09 H new ATOM 0 HG23 ILE A 32 2.985 2.158 12.644 1.00 1.09 H new ATOM 0 HD11 ILE A 32 6.416 -0.677 10.818 1.00 1.81 H new ATOM 0 HD12 ILE A 32 5.741 0.315 9.504 1.00 1.81 H new ATOM 0 HD13 ILE A 32 6.993 0.989 10.575 1.00 1.81 H new ATOM 630 N GLU A 33 3.115 4.676 9.402 1.00 0.64 N ATOM 631 CA GLU A 33 2.268 5.863 9.315 1.00 0.64 C ATOM 632 C GLU A 33 0.984 5.547 8.564 1.00 0.59 C ATOM 633 O GLU A 33 -0.099 5.753 9.098 1.00 0.59 O ATOM 634 CB GLU A 33 2.998 7.106 8.761 1.00 0.68 C ATOM 635 CG GLU A 33 2.431 7.650 7.429 1.00 0.70 C ATOM 636 CD GLU A 33 3.193 8.809 6.816 1.00 1.23 C ATOM 637 OE1 GLU A 33 4.101 9.338 7.488 1.00 2.19 O ATOM 638 OE2 GLU A 33 2.900 9.071 5.624 1.00 1.86 O ATOM 0 H GLU A 33 4.063 4.803 9.047 1.00 0.64 H new ATOM 0 HA GLU A 33 2.000 6.140 10.335 1.00 0.64 H new ATOM 0 HB2 GLU A 33 2.956 7.898 9.508 1.00 0.68 H new ATOM 0 HB3 GLU A 33 4.050 6.859 8.618 1.00 0.68 H new ATOM 0 HG2 GLU A 33 2.404 6.834 6.707 1.00 0.70 H new ATOM 0 HG3 GLU A 33 1.400 7.964 7.595 1.00 0.70 H new ATOM 645 N ILE A 34 1.073 5.039 7.335 1.00 0.53 N ATOM 646 CA ILE A 34 -0.107 4.821 6.535 1.00 0.45 C ATOM 647 C ILE A 34 -0.957 3.737 7.196 1.00 0.42 C ATOM 648 O ILE A 34 -2.180 3.843 7.229 1.00 0.46 O ATOM 649 CB ILE A 34 0.250 4.576 5.057 1.00 0.52 C ATOM 650 CG1 ILE A 34 -1.001 4.106 4.326 1.00 1.09 C ATOM 651 CG2 ILE A 34 1.380 3.572 4.832 1.00 1.46 C ATOM 652 CD1 ILE A 34 -0.936 4.364 2.825 1.00 1.67 C ATOM 0 H ILE A 34 1.949 4.776 6.884 1.00 0.53 H new ATOM 0 HA ILE A 34 -0.725 5.718 6.500 1.00 0.45 H new ATOM 0 HB ILE A 34 0.619 5.524 4.666 1.00 0.52 H new ATOM 0 HG12 ILE A 34 -1.141 3.039 4.502 1.00 1.09 H new ATOM 0 HG13 ILE A 34 -1.872 4.614 4.741 1.00 1.09 H new ATOM 0 HG21 ILE A 34 1.562 3.463 3.763 1.00 1.46 H new ATOM 0 HG22 ILE A 34 2.287 3.929 5.320 1.00 1.46 H new ATOM 0 HG23 ILE A 34 1.098 2.607 5.252 1.00 1.46 H new ATOM 0 HD11 ILE A 34 -1.853 4.009 2.355 1.00 1.67 H new ATOM 0 HD12 ILE A 34 -0.825 5.433 2.644 1.00 1.67 H new ATOM 0 HD13 ILE A 34 -0.083 3.834 2.401 1.00 1.67 H new ATOM 664 N ALA A 35 -0.325 2.731 7.804 1.00 0.44 N ATOM 665 CA ALA A 35 -1.061 1.745 8.579 1.00 0.50 C ATOM 666 C ALA A 35 -1.876 2.419 9.689 1.00 0.48 C ATOM 667 O ALA A 35 -3.025 2.033 9.903 1.00 0.54 O ATOM 668 CB ALA A 35 -0.102 0.687 9.123 1.00 0.61 C ATOM 0 H ALA A 35 0.684 2.583 7.773 1.00 0.44 H new ATOM 0 HA ALA A 35 -1.776 1.240 7.929 1.00 0.50 H new ATOM 0 HB1 ALA A 35 -0.661 -0.048 9.702 1.00 0.61 H new ATOM 0 HB2 ALA A 35 0.399 0.189 8.293 1.00 0.61 H new ATOM 0 HB3 ALA A 35 0.641 1.164 9.762 1.00 0.61 H new ATOM 674 N HIS A 36 -1.299 3.431 10.351 1.00 0.52 N ATOM 675 CA HIS A 36 -1.920 4.161 11.449 1.00 0.63 C ATOM 676 C HIS A 36 -3.025 5.075 10.936 1.00 0.54 C ATOM 677 O HIS A 36 -4.093 5.168 11.535 1.00 0.66 O ATOM 678 CB HIS A 36 -0.856 4.974 12.222 1.00 0.90 C ATOM 679 CG HIS A 36 -0.233 4.237 13.378 1.00 1.85 C ATOM 680 ND1 HIS A 36 1.057 4.352 13.845 1.00 3.08 N ATOM 681 CD2 HIS A 36 -0.938 3.533 14.308 1.00 3.29 C ATOM 682 CE1 HIS A 36 1.123 3.690 15.015 1.00 4.08 C ATOM 683 NE2 HIS A 36 -0.073 3.174 15.341 1.00 4.48 N ATOM 0 H HIS A 36 -0.363 3.768 10.127 1.00 0.52 H new ATOM 0 HA HIS A 36 -2.369 3.439 12.131 1.00 0.63 H new ATOM 0 HB2 HIS A 36 -0.069 5.272 11.529 1.00 0.90 H new ATOM 0 HB3 HIS A 36 -1.315 5.890 12.595 1.00 0.90 H new ATOM 0 HD2 HIS A 36 -1.990 3.293 14.254 1.00 3.29 H new ATOM 0 HE1 HIS A 36 2.018 3.588 15.611 1.00 4.08 H new ATOM 0 HE2 HIS A 36 -0.302 2.631 16.173 1.00 4.48 H new ATOM 691 N ALA A 37 -2.752 5.777 9.841 1.00 0.44 N ATOM 692 CA ALA A 37 -3.666 6.733 9.254 1.00 0.41 C ATOM 693 C ALA A 37 -4.889 6.018 8.692 1.00 0.41 C ATOM 694 O ALA A 37 -6.010 6.506 8.819 1.00 0.58 O ATOM 695 CB ALA A 37 -2.928 7.547 8.184 1.00 0.47 C ATOM 0 H ALA A 37 -1.872 5.691 9.332 1.00 0.44 H new ATOM 0 HA ALA A 37 -4.024 7.424 10.017 1.00 0.41 H new ATOM 0 HB1 ALA A 37 -3.613 8.269 7.739 1.00 0.47 H new ATOM 0 HB2 ALA A 37 -2.091 8.075 8.641 1.00 0.47 H new ATOM 0 HB3 ALA A 37 -2.554 6.876 7.410 1.00 0.47 H new ATOM 701 N LEU A 38 -4.655 4.876 8.040 1.00 0.35 N ATOM 702 CA LEU A 38 -5.650 4.204 7.224 1.00 0.42 C ATOM 703 C LEU A 38 -6.379 3.105 8.006 1.00 0.54 C ATOM 704 O LEU A 38 -7.598 3.184 8.133 1.00 0.98 O ATOM 705 CB LEU A 38 -4.963 3.711 5.940 1.00 0.43 C ATOM 706 CG LEU A 38 -5.792 3.851 4.658 1.00 0.58 C ATOM 707 CD1 LEU A 38 -6.275 5.294 4.445 1.00 0.67 C ATOM 708 CD2 LEU A 38 -4.865 3.467 3.496 1.00 0.59 C ATOM 0 H LEU A 38 -3.757 4.393 8.069 1.00 0.35 H new ATOM 0 HA LEU A 38 -6.442 4.897 6.938 1.00 0.42 H new ATOM 0 HB2 LEU A 38 -4.031 4.261 5.812 1.00 0.43 H new ATOM 0 HB3 LEU A 38 -4.698 2.662 6.069 1.00 0.43 H new ATOM 0 HG LEU A 38 -6.675 3.215 4.721 1.00 0.58 H new ATOM 0 HD11 LEU A 38 -6.859 5.350 3.526 1.00 0.67 H new ATOM 0 HD12 LEU A 38 -6.895 5.598 5.288 1.00 0.67 H new ATOM 0 HD13 LEU A 38 -5.414 5.958 4.370 1.00 0.67 H new ATOM 0 HD21 LEU A 38 -5.408 3.550 2.555 1.00 0.59 H new ATOM 0 HD22 LEU A 38 -4.006 4.137 3.479 1.00 0.59 H new ATOM 0 HD23 LEU A 38 -4.522 2.441 3.628 1.00 0.59 H new ATOM 720 N SER A 39 -5.637 2.119 8.538 1.00 0.71 N ATOM 721 CA SER A 39 -6.062 0.951 9.331 1.00 0.89 C ATOM 722 C SER A 39 -5.639 -0.364 8.664 1.00 0.85 C ATOM 723 O SER A 39 -6.488 -1.173 8.296 1.00 1.02 O ATOM 724 CB SER A 39 -7.563 0.898 9.672 1.00 1.23 C ATOM 725 OG SER A 39 -7.942 1.993 10.481 1.00 1.89 O ATOM 0 H SER A 39 -4.625 2.119 8.411 1.00 0.71 H new ATOM 0 HA SER A 39 -5.543 1.077 10.281 1.00 0.89 H new ATOM 0 HB2 SER A 39 -8.148 0.902 8.752 1.00 1.23 H new ATOM 0 HB3 SER A 39 -7.789 -0.035 10.189 1.00 1.23 H new ATOM 0 HG SER A 39 -8.048 2.791 9.922 1.00 1.89 H new ATOM 731 N LEU A 40 -4.330 -0.608 8.560 1.00 0.66 N ATOM 732 CA LEU A 40 -3.769 -1.883 8.115 1.00 0.59 C ATOM 733 C LEU A 40 -2.567 -2.209 9.007 1.00 0.43 C ATOM 734 O LEU A 40 -2.394 -1.571 10.042 1.00 0.50 O ATOM 735 CB LEU A 40 -3.411 -1.797 6.617 1.00 0.62 C ATOM 736 CG LEU A 40 -4.540 -2.279 5.695 1.00 0.85 C ATOM 737 CD1 LEU A 40 -4.277 -1.829 4.252 1.00 0.91 C ATOM 738 CD2 LEU A 40 -4.672 -3.806 5.701 1.00 1.07 C ATOM 0 H LEU A 40 -3.620 0.088 8.787 1.00 0.66 H new ATOM 0 HA LEU A 40 -4.489 -2.696 8.211 1.00 0.59 H new ATOM 0 HB2 LEU A 40 -3.164 -0.765 6.368 1.00 0.62 H new ATOM 0 HB3 LEU A 40 -2.518 -2.393 6.429 1.00 0.62 H new ATOM 0 HG LEU A 40 -5.464 -1.841 6.073 1.00 0.85 H new ATOM 0 HD11 LEU A 40 -5.085 -2.178 3.609 1.00 0.91 H new ATOM 0 HD12 LEU A 40 -4.226 -0.741 4.214 1.00 0.91 H new ATOM 0 HD13 LEU A 40 -3.332 -2.248 3.907 1.00 0.91 H new ATOM 0 HD21 LEU A 40 -5.482 -4.104 5.036 1.00 1.07 H new ATOM 0 HD22 LEU A 40 -3.739 -4.253 5.359 1.00 1.07 H new ATOM 0 HD23 LEU A 40 -4.889 -4.148 6.713 1.00 1.07 H new ATOM 750 N THR A 41 -1.737 -3.188 8.628 1.00 0.54 N ATOM 751 CA THR A 41 -0.468 -3.481 9.279 1.00 0.63 C ATOM 752 C THR A 41 0.641 -3.451 8.231 1.00 0.62 C ATOM 753 O THR A 41 0.386 -3.701 7.051 1.00 0.59 O ATOM 754 CB THR A 41 -0.531 -4.851 9.965 1.00 0.79 C ATOM 755 OG1 THR A 41 -0.889 -5.847 9.024 1.00 1.26 O ATOM 756 CG2 THR A 41 -1.536 -4.836 11.120 1.00 0.86 C ATOM 0 H THR A 41 -1.939 -3.808 7.843 1.00 0.54 H new ATOM 0 HA THR A 41 -0.261 -2.732 10.043 1.00 0.63 H new ATOM 0 HB THR A 41 0.455 -5.078 10.371 1.00 0.79 H new ATOM 0 HG1 THR A 41 -0.926 -6.719 9.469 1.00 1.26 H new ATOM 0 HG21 THR A 41 -1.563 -5.818 11.591 1.00 0.86 H new ATOM 0 HG22 THR A 41 -1.235 -4.089 11.855 1.00 0.86 H new ATOM 0 HG23 THR A 41 -2.526 -4.589 10.737 1.00 0.86 H new ATOM 764 N GLU A 42 1.874 -3.169 8.663 1.00 0.72 N ATOM 765 CA GLU A 42 3.041 -3.056 7.802 1.00 0.80 C ATOM 766 C GLU A 42 3.163 -4.246 6.844 1.00 0.75 C ATOM 767 O GLU A 42 3.475 -4.080 5.665 1.00 0.77 O ATOM 768 CB GLU A 42 4.290 -2.882 8.677 1.00 1.08 C ATOM 769 CG GLU A 42 4.554 -4.056 9.631 1.00 1.73 C ATOM 770 CD GLU A 42 5.692 -3.711 10.578 1.00 2.52 C ATOM 771 OE1 GLU A 42 5.436 -2.900 11.491 1.00 3.20 O ATOM 772 OE2 GLU A 42 6.804 -4.228 10.340 1.00 3.72 O ATOM 0 H GLU A 42 2.087 -3.010 9.648 1.00 0.72 H new ATOM 0 HA GLU A 42 2.933 -2.178 7.166 1.00 0.80 H new ATOM 0 HB2 GLU A 42 5.158 -2.750 8.031 1.00 1.08 H new ATOM 0 HB3 GLU A 42 4.187 -1.968 9.262 1.00 1.08 H new ATOM 0 HG2 GLU A 42 3.652 -4.283 10.200 1.00 1.73 H new ATOM 0 HG3 GLU A 42 4.804 -4.950 9.060 1.00 1.73 H new ATOM 779 N ARG A 43 2.937 -5.454 7.357 1.00 0.78 N ATOM 780 CA ARG A 43 2.967 -6.669 6.562 1.00 0.80 C ATOM 781 C ARG A 43 1.878 -6.651 5.485 1.00 0.71 C ATOM 782 O ARG A 43 2.178 -6.911 4.324 1.00 0.74 O ATOM 783 CB ARG A 43 2.907 -7.915 7.460 1.00 0.95 C ATOM 784 CG ARG A 43 1.656 -7.979 8.349 1.00 1.74 C ATOM 785 CD ARG A 43 1.690 -9.152 9.332 1.00 2.35 C ATOM 786 NE ARG A 43 1.503 -10.442 8.645 1.00 2.87 N ATOM 787 CZ ARG A 43 2.467 -11.297 8.263 1.00 3.58 C ATOM 788 NH1 ARG A 43 3.756 -10.995 8.448 1.00 3.96 N ATOM 789 NH2 ARG A 43 2.130 -12.456 7.686 1.00 4.98 N ATOM 0 H ARG A 43 2.727 -5.613 8.342 1.00 0.78 H new ATOM 0 HA ARG A 43 3.919 -6.716 6.033 1.00 0.80 H new ATOM 0 HB2 ARG A 43 2.941 -8.806 6.832 1.00 0.95 H new ATOM 0 HB3 ARG A 43 3.793 -7.937 8.094 1.00 0.95 H new ATOM 0 HG2 ARG A 43 1.562 -7.046 8.905 1.00 1.74 H new ATOM 0 HG3 ARG A 43 0.771 -8.064 7.718 1.00 1.74 H new ATOM 0 HD2 ARG A 43 2.643 -9.156 9.861 1.00 2.35 H new ATOM 0 HD3 ARG A 43 0.909 -9.022 10.082 1.00 2.35 H new ATOM 0 HE ARG A 43 0.542 -10.714 8.438 1.00 2.87 H new ATOM 0 HH11 ARG A 43 4.015 -10.109 8.882 1.00 3.96 H new ATOM 0 HH12 ARG A 43 4.481 -11.650 8.155 1.00 3.96 H new ATOM 0 HH21 ARG A 43 1.147 -12.686 7.539 1.00 4.98 H new ATOM 0 HH22 ARG A 43 2.856 -13.110 7.393 1.00 4.98 H new ATOM 803 N GLN A 44 0.625 -6.357 5.851 1.00 0.65 N ATOM 804 CA GLN A 44 -0.490 -6.411 4.914 1.00 0.64 C ATOM 805 C GLN A 44 -0.343 -5.318 3.858 1.00 0.51 C ATOM 806 O GLN A 44 -0.532 -5.580 2.674 1.00 0.48 O ATOM 807 CB GLN A 44 -1.835 -6.305 5.645 1.00 0.69 C ATOM 808 CG GLN A 44 -2.161 -7.530 6.512 1.00 1.29 C ATOM 809 CD GLN A 44 -2.329 -8.798 5.682 1.00 2.32 C ATOM 810 OE1 GLN A 44 -1.427 -9.630 5.615 1.00 3.71 O ATOM 811 NE2 GLN A 44 -3.486 -8.968 5.046 1.00 2.58 N ATOM 0 H GLN A 44 0.363 -6.078 6.796 1.00 0.65 H new ATOM 0 HA GLN A 44 -0.472 -7.378 4.411 1.00 0.64 H new ATOM 0 HB2 GLN A 44 -1.828 -5.416 6.275 1.00 0.69 H new ATOM 0 HB3 GLN A 44 -2.629 -6.168 4.910 1.00 0.69 H new ATOM 0 HG2 GLN A 44 -1.365 -7.679 7.241 1.00 1.29 H new ATOM 0 HG3 GLN A 44 -3.076 -7.342 7.073 1.00 1.29 H new ATOM 0 HE21 GLN A 44 -4.217 -8.261 5.120 1.00 2.58 H new ATOM 0 HE22 GLN A 44 -3.641 -9.806 4.485 1.00 2.58 H new ATOM 820 N ILE A 45 0.025 -4.103 4.278 1.00 0.46 N ATOM 821 CA ILE A 45 0.367 -3.034 3.352 1.00 0.44 C ATOM 822 C ILE A 45 1.452 -3.535 2.399 1.00 0.45 C ATOM 823 O ILE A 45 1.302 -3.443 1.180 1.00 0.41 O ATOM 824 CB ILE A 45 0.781 -1.755 4.117 1.00 0.48 C ATOM 825 CG1 ILE A 45 -0.450 -1.193 4.850 1.00 0.68 C ATOM 826 CG2 ILE A 45 1.388 -0.729 3.152 1.00 0.50 C ATOM 827 CD1 ILE A 45 -0.429 0.312 5.116 1.00 0.64 C ATOM 0 H ILE A 45 0.092 -3.841 5.261 1.00 0.46 H new ATOM 0 HA ILE A 45 -0.503 -2.758 2.757 1.00 0.44 H new ATOM 0 HB ILE A 45 1.547 -1.991 4.855 1.00 0.48 H new ATOM 0 HG12 ILE A 45 -1.338 -1.428 4.264 1.00 0.68 H new ATOM 0 HG13 ILE A 45 -0.551 -1.711 5.804 1.00 0.68 H new ATOM 0 HG21 ILE A 45 1.674 0.166 3.705 1.00 0.50 H new ATOM 0 HG22 ILE A 45 2.269 -1.157 2.673 1.00 0.50 H new ATOM 0 HG23 ILE A 45 0.653 -0.466 2.391 1.00 0.50 H new ATOM 0 HD11 ILE A 45 -1.342 0.602 5.636 1.00 0.64 H new ATOM 0 HD12 ILE A 45 0.435 0.560 5.733 1.00 0.64 H new ATOM 0 HD13 ILE A 45 -0.365 0.848 4.169 1.00 0.64 H new ATOM 839 N LYS A 46 2.551 -4.067 2.943 1.00 0.52 N ATOM 840 CA LYS A 46 3.644 -4.545 2.115 1.00 0.56 C ATOM 841 C LYS A 46 3.155 -5.610 1.132 1.00 0.51 C ATOM 842 O LYS A 46 3.543 -5.551 -0.025 1.00 0.52 O ATOM 843 CB LYS A 46 4.827 -5.004 2.979 1.00 0.69 C ATOM 844 CG LYS A 46 6.134 -5.179 2.187 1.00 0.75 C ATOM 845 CD LYS A 46 6.363 -6.583 1.607 1.00 1.94 C ATOM 846 CE LYS A 46 6.317 -7.732 2.625 1.00 3.02 C ATOM 847 NZ LYS A 46 7.102 -7.446 3.842 1.00 3.11 N ATOM 0 H LYS A 46 2.700 -4.174 3.946 1.00 0.52 H new ATOM 0 HA LYS A 46 4.018 -3.720 1.508 1.00 0.56 H new ATOM 0 HB2 LYS A 46 4.989 -4.277 3.775 1.00 0.69 H new ATOM 0 HB3 LYS A 46 4.572 -5.950 3.457 1.00 0.69 H new ATOM 0 HG2 LYS A 46 6.144 -4.459 1.369 1.00 0.75 H new ATOM 0 HG3 LYS A 46 6.972 -4.931 2.839 1.00 0.75 H new ATOM 0 HD2 LYS A 46 5.610 -6.768 0.841 1.00 1.94 H new ATOM 0 HD3 LYS A 46 7.333 -6.599 1.111 1.00 1.94 H new ATOM 0 HE2 LYS A 46 5.281 -7.925 2.903 1.00 3.02 H new ATOM 0 HE3 LYS A 46 6.696 -8.641 2.158 1.00 3.02 H new ATOM 0 HZ1 LYS A 46 7.107 -8.285 4.457 1.00 3.11 H new ATOM 0 HZ2 LYS A 46 8.078 -7.205 3.577 1.00 3.11 H new ATOM 0 HZ3 LYS A 46 6.674 -6.646 4.351 1.00 3.11 H new ATOM 861 N ILE A 47 2.320 -6.560 1.566 1.00 0.51 N ATOM 862 CA ILE A 47 1.723 -7.582 0.707 1.00 0.52 C ATOM 863 C ILE A 47 0.894 -6.941 -0.410 1.00 0.44 C ATOM 864 O ILE A 47 1.080 -7.272 -1.582 1.00 0.43 O ATOM 865 CB ILE A 47 0.891 -8.573 1.546 1.00 0.59 C ATOM 866 CG1 ILE A 47 1.829 -9.492 2.347 1.00 0.72 C ATOM 867 CG2 ILE A 47 -0.012 -9.438 0.647 1.00 0.72 C ATOM 868 CD1 ILE A 47 1.133 -10.121 3.561 1.00 1.70 C ATOM 0 H ILE A 47 2.036 -6.640 2.543 1.00 0.51 H new ATOM 0 HA ILE A 47 2.523 -8.147 0.229 1.00 0.52 H new ATOM 0 HB ILE A 47 0.262 -7.996 2.224 1.00 0.59 H new ATOM 0 HG12 ILE A 47 2.203 -10.282 1.696 1.00 0.72 H new ATOM 0 HG13 ILE A 47 2.694 -8.920 2.683 1.00 0.72 H new ATOM 0 HG21 ILE A 47 -0.587 -10.128 1.265 1.00 0.72 H new ATOM 0 HG22 ILE A 47 -0.694 -8.795 0.090 1.00 0.72 H new ATOM 0 HG23 ILE A 47 0.605 -10.004 -0.051 1.00 0.72 H new ATOM 0 HD11 ILE A 47 1.837 -10.761 4.093 1.00 1.70 H new ATOM 0 HD12 ILE A 47 0.783 -9.333 4.228 1.00 1.70 H new ATOM 0 HD13 ILE A 47 0.284 -10.716 3.225 1.00 1.70 H new ATOM 880 N TRP A 48 -0.038 -6.053 -0.058 1.00 0.40 N ATOM 881 CA TRP A 48 -0.899 -5.376 -1.019 1.00 0.33 C ATOM 882 C TRP A 48 -0.039 -4.686 -2.080 1.00 0.31 C ATOM 883 O TRP A 48 -0.234 -4.889 -3.283 1.00 0.32 O ATOM 884 CB TRP A 48 -1.813 -4.388 -0.282 1.00 0.35 C ATOM 885 CG TRP A 48 -2.819 -3.682 -1.141 1.00 0.37 C ATOM 886 CD1 TRP A 48 -4.131 -3.993 -1.224 1.00 0.52 C ATOM 887 CD2 TRP A 48 -2.615 -2.564 -2.059 1.00 0.34 C ATOM 888 NE1 TRP A 48 -4.748 -3.159 -2.132 1.00 0.58 N ATOM 889 CE2 TRP A 48 -3.856 -2.266 -2.695 1.00 0.46 C ATOM 890 CE3 TRP A 48 -1.511 -1.750 -2.401 1.00 0.32 C ATOM 891 CZ2 TRP A 48 -3.979 -1.247 -3.654 1.00 0.51 C ATOM 892 CZ3 TRP A 48 -1.606 -0.783 -3.415 1.00 0.40 C ATOM 893 CH2 TRP A 48 -2.832 -0.547 -4.053 1.00 0.46 C ATOM 0 H TRP A 48 -0.215 -5.784 0.910 1.00 0.40 H new ATOM 0 HA TRP A 48 -1.537 -6.097 -1.530 1.00 0.33 H new ATOM 0 HB2 TRP A 48 -2.344 -4.926 0.503 1.00 0.35 H new ATOM 0 HB3 TRP A 48 -1.191 -3.640 0.209 1.00 0.35 H new ATOM 0 HD1 TRP A 48 -4.622 -4.776 -0.664 1.00 0.52 H new ATOM 0 HE1 TRP A 48 -5.741 -3.196 -2.360 1.00 0.58 H new ATOM 0 HE3 TRP A 48 -0.577 -1.874 -1.873 1.00 0.32 H new ATOM 0 HZ2 TRP A 48 -4.943 -1.006 -4.078 1.00 0.51 H new ATOM 0 HZ3 TRP A 48 -0.732 -0.219 -3.704 1.00 0.40 H new ATOM 0 HH2 TRP A 48 -2.893 0.176 -4.853 1.00 0.46 H new ATOM 904 N PHE A 49 0.945 -3.906 -1.620 1.00 0.33 N ATOM 905 CA PHE A 49 1.905 -3.271 -2.504 1.00 0.40 C ATOM 906 C PHE A 49 2.642 -4.317 -3.319 1.00 0.38 C ATOM 907 O PHE A 49 2.770 -4.141 -4.520 1.00 0.43 O ATOM 908 CB PHE A 49 2.906 -2.401 -1.739 1.00 0.52 C ATOM 909 CG PHE A 49 2.441 -0.977 -1.525 1.00 0.54 C ATOM 910 CD1 PHE A 49 2.340 -0.100 -2.619 1.00 1.73 C ATOM 911 CD2 PHE A 49 2.160 -0.509 -0.232 1.00 1.72 C ATOM 912 CE1 PHE A 49 1.949 1.233 -2.413 1.00 1.61 C ATOM 913 CE2 PHE A 49 1.743 0.818 -0.032 1.00 1.92 C ATOM 914 CZ PHE A 49 1.614 1.686 -1.129 1.00 0.85 C ATOM 0 H PHE A 49 1.091 -3.703 -0.631 1.00 0.33 H new ATOM 0 HA PHE A 49 1.345 -2.617 -3.173 1.00 0.40 H new ATOM 0 HB2 PHE A 49 3.103 -2.858 -0.769 1.00 0.52 H new ATOM 0 HB3 PHE A 49 3.850 -2.387 -2.283 1.00 0.52 H new ATOM 0 HD1 PHE A 49 2.563 -0.451 -3.616 1.00 1.73 H new ATOM 0 HD2 PHE A 49 2.265 -1.172 0.614 1.00 1.72 H new ATOM 0 HE1 PHE A 49 1.906 1.914 -3.250 1.00 1.61 H new ATOM 0 HE2 PHE A 49 1.522 1.170 0.965 1.00 1.92 H new ATOM 0 HZ PHE A 49 1.259 2.696 -0.984 1.00 0.85 H new ATOM 924 N GLN A 50 3.133 -5.389 -2.698 1.00 0.43 N ATOM 925 CA GLN A 50 3.815 -6.469 -3.393 1.00 0.49 C ATOM 926 C GLN A 50 2.962 -6.918 -4.567 1.00 0.46 C ATOM 927 O GLN A 50 3.469 -7.030 -5.671 1.00 0.50 O ATOM 928 CB GLN A 50 4.130 -7.646 -2.453 1.00 0.57 C ATOM 929 CG GLN A 50 5.638 -7.878 -2.304 1.00 0.83 C ATOM 930 CD GLN A 50 5.986 -8.798 -1.134 1.00 1.08 C ATOM 931 OE1 GLN A 50 7.025 -8.631 -0.503 1.00 2.13 O ATOM 932 NE2 GLN A 50 5.124 -9.753 -0.800 1.00 1.46 N ATOM 0 H GLN A 50 3.066 -5.529 -1.690 1.00 0.43 H new ATOM 0 HA GLN A 50 4.773 -6.100 -3.760 1.00 0.49 H new ATOM 0 HB2 GLN A 50 3.695 -7.453 -1.472 1.00 0.57 H new ATOM 0 HB3 GLN A 50 3.661 -8.552 -2.837 1.00 0.57 H new ATOM 0 HG2 GLN A 50 6.027 -8.309 -3.227 1.00 0.83 H new ATOM 0 HG3 GLN A 50 6.136 -6.918 -2.166 1.00 0.83 H new ATOM 0 HE21 GLN A 50 4.266 -9.876 -1.337 1.00 1.46 H new ATOM 0 HE22 GLN A 50 5.321 -10.363 -0.007 1.00 1.46 H new ATOM 941 N ASN A 51 1.669 -7.135 -4.340 1.00 0.45 N ATOM 942 CA ASN A 51 0.744 -7.549 -5.383 1.00 0.49 C ATOM 943 C ASN A 51 0.635 -6.487 -6.477 1.00 0.50 C ATOM 944 O ASN A 51 0.832 -6.784 -7.652 1.00 0.55 O ATOM 945 CB ASN A 51 -0.634 -7.868 -4.773 1.00 0.55 C ATOM 946 CG ASN A 51 -1.127 -9.243 -5.210 1.00 0.74 C ATOM 947 OD1 ASN A 51 -1.174 -9.552 -6.397 1.00 0.96 O ATOM 948 ND2 ASN A 51 -1.484 -10.088 -4.249 1.00 1.10 N ATOM 0 H ASN A 51 1.235 -7.027 -3.423 1.00 0.45 H new ATOM 0 HA ASN A 51 1.131 -8.455 -5.849 1.00 0.49 H new ATOM 0 HB2 ASN A 51 -0.570 -7.831 -3.686 1.00 0.55 H new ATOM 0 HB3 ASN A 51 -1.354 -7.108 -5.077 1.00 0.55 H new ATOM 0 HD21 ASN A 51 -1.809 -11.025 -4.488 1.00 1.10 H new ATOM 0 HD22 ASN A 51 -1.433 -9.800 -3.272 1.00 1.10 H new ATOM 955 N ARG A 52 0.247 -5.259 -6.121 1.00 0.50 N ATOM 956 CA ARG A 52 0.002 -4.201 -7.104 1.00 0.52 C ATOM 957 C ARG A 52 1.285 -3.935 -7.924 1.00 0.53 C ATOM 958 O ARG A 52 1.275 -3.778 -9.142 1.00 0.50 O ATOM 959 CB ARG A 52 -0.521 -2.952 -6.359 1.00 0.67 C ATOM 960 CG ARG A 52 -1.319 -1.975 -7.237 1.00 0.88 C ATOM 961 CD ARG A 52 -2.686 -2.467 -7.748 1.00 1.45 C ATOM 962 NE ARG A 52 -3.737 -2.523 -6.713 1.00 2.43 N ATOM 963 CZ ARG A 52 -4.099 -3.611 -6.012 1.00 4.21 C ATOM 964 NH1 ARG A 52 -3.314 -4.694 -5.999 1.00 5.04 N ATOM 965 NH2 ARG A 52 -5.254 -3.621 -5.337 1.00 5.58 N ATOM 0 H ARG A 52 0.095 -4.973 -5.154 1.00 0.50 H new ATOM 0 HA ARG A 52 -0.760 -4.499 -7.824 1.00 0.52 H new ATOM 0 HB2 ARG A 52 -1.152 -3.276 -5.531 1.00 0.67 H new ATOM 0 HB3 ARG A 52 0.327 -2.422 -5.925 1.00 0.67 H new ATOM 0 HG2 ARG A 52 -1.477 -1.058 -6.669 1.00 0.88 H new ATOM 0 HG3 ARG A 52 -0.706 -1.714 -8.100 1.00 0.88 H new ATOM 0 HD2 ARG A 52 -3.018 -1.810 -8.552 1.00 1.45 H new ATOM 0 HD3 ARG A 52 -2.564 -3.461 -8.179 1.00 1.45 H new ATOM 0 HE ARG A 52 -4.235 -1.656 -6.511 1.00 2.43 H new ATOM 0 HH11 ARG A 52 -2.438 -4.695 -6.522 1.00 5.04 H new ATOM 0 HH12 ARG A 52 -3.591 -5.518 -5.466 1.00 5.04 H new ATOM 0 HH21 ARG A 52 -5.862 -2.802 -5.354 1.00 5.58 H new ATOM 0 HH22 ARG A 52 -5.527 -4.448 -4.806 1.00 5.58 H new ATOM 979 N ARG A 53 2.411 -3.901 -7.215 1.00 0.65 N ATOM 980 CA ARG A 53 3.756 -3.708 -7.729 1.00 0.65 C ATOM 981 C ARG A 53 4.189 -4.912 -8.575 1.00 0.62 C ATOM 982 O ARG A 53 4.861 -4.729 -9.589 1.00 0.69 O ATOM 983 CB ARG A 53 4.702 -3.475 -6.537 1.00 0.95 C ATOM 984 CG ARG A 53 6.078 -2.948 -6.946 1.00 1.11 C ATOM 985 CD ARG A 53 7.118 -3.120 -5.829 1.00 1.22 C ATOM 986 NE ARG A 53 7.063 -2.049 -4.814 1.00 2.35 N ATOM 987 CZ ARG A 53 7.829 -2.020 -3.708 1.00 3.15 C ATOM 988 NH1 ARG A 53 8.572 -3.083 -3.379 1.00 3.23 N ATOM 989 NH2 ARG A 53 7.858 -0.929 -2.942 1.00 4.75 N ATOM 0 H ARG A 53 2.403 -4.015 -6.201 1.00 0.65 H new ATOM 0 HA ARG A 53 3.789 -2.837 -8.384 1.00 0.65 H new ATOM 0 HB2 ARG A 53 4.240 -2.767 -5.849 1.00 0.95 H new ATOM 0 HB3 ARG A 53 4.827 -4.412 -5.994 1.00 0.95 H new ATOM 0 HG2 ARG A 53 6.416 -3.473 -7.839 1.00 1.11 H new ATOM 0 HG3 ARG A 53 5.999 -1.893 -7.207 1.00 1.11 H new ATOM 0 HD2 ARG A 53 6.962 -4.082 -5.341 1.00 1.22 H new ATOM 0 HD3 ARG A 53 8.115 -3.143 -6.270 1.00 1.22 H new ATOM 0 HE ARG A 53 6.404 -1.284 -4.960 1.00 2.35 H new ATOM 0 HH11 ARG A 53 8.558 -3.916 -3.967 1.00 3.23 H new ATOM 0 HH12 ARG A 53 9.152 -3.060 -2.540 1.00 3.23 H new ATOM 0 HH21 ARG A 53 7.299 -0.114 -3.194 1.00 4.75 H new ATOM 0 HH22 ARG A 53 8.439 -0.909 -2.104 1.00 4.75 H new ATOM 1003 N MET A 54 3.830 -6.133 -8.163 1.00 0.63 N ATOM 1004 CA MET A 54 4.060 -7.360 -8.914 1.00 0.71 C ATOM 1005 C MET A 54 3.284 -7.292 -10.221 1.00 0.59 C ATOM 1006 O MET A 54 3.857 -7.560 -11.268 1.00 0.68 O ATOM 1007 CB MET A 54 3.707 -8.606 -8.082 1.00 0.85 C ATOM 1008 CG MET A 54 3.550 -9.860 -8.941 1.00 1.13 C ATOM 1009 SD MET A 54 3.609 -11.455 -8.088 1.00 1.45 S ATOM 1010 CE MET A 54 2.291 -11.239 -6.872 1.00 2.57 C ATOM 0 H MET A 54 3.359 -6.293 -7.273 1.00 0.63 H new ATOM 0 HA MET A 54 5.121 -7.452 -9.147 1.00 0.71 H new ATOM 0 HB2 MET A 54 4.486 -8.775 -7.338 1.00 0.85 H new ATOM 0 HB3 MET A 54 2.780 -8.424 -7.538 1.00 0.85 H new ATOM 0 HG2 MET A 54 2.598 -9.793 -9.467 1.00 1.13 H new ATOM 0 HG3 MET A 54 4.334 -9.852 -9.698 1.00 1.13 H new ATOM 0 HE1 MET A 54 2.167 -12.160 -6.302 1.00 2.57 H new ATOM 0 HE2 MET A 54 2.550 -10.425 -6.195 1.00 2.57 H new ATOM 0 HE3 MET A 54 1.359 -11.002 -7.384 1.00 2.57 H new ATOM 1020 N LYS A 55 2.017 -6.873 -10.183 1.00 0.51 N ATOM 1021 CA LYS A 55 1.285 -6.546 -11.394 1.00 0.62 C ATOM 1022 C LYS A 55 2.116 -5.571 -12.242 1.00 0.70 C ATOM 1023 O LYS A 55 2.450 -5.885 -13.382 1.00 0.89 O ATOM 1024 CB LYS A 55 -0.133 -6.053 -11.056 1.00 0.73 C ATOM 1025 CG LYS A 55 -0.768 -5.378 -12.275 1.00 1.58 C ATOM 1026 CD LYS A 55 -2.280 -5.137 -12.182 1.00 2.59 C ATOM 1027 CE LYS A 55 -3.117 -6.406 -11.982 1.00 2.41 C ATOM 1028 NZ LYS A 55 -2.725 -7.483 -12.913 1.00 2.99 N ATOM 0 H LYS A 55 1.482 -6.754 -9.323 1.00 0.51 H new ATOM 0 HA LYS A 55 1.135 -7.436 -12.005 1.00 0.62 H new ATOM 0 HB2 LYS A 55 -0.750 -6.892 -10.735 1.00 0.73 H new ATOM 0 HB3 LYS A 55 -0.092 -5.351 -10.224 1.00 0.73 H new ATOM 0 HG2 LYS A 55 -0.274 -4.420 -12.437 1.00 1.58 H new ATOM 0 HG3 LYS A 55 -0.569 -5.992 -13.154 1.00 1.58 H new ATOM 0 HD2 LYS A 55 -2.476 -4.454 -11.355 1.00 2.59 H new ATOM 0 HD3 LYS A 55 -2.612 -4.638 -13.093 1.00 2.59 H new ATOM 0 HE2 LYS A 55 -3.004 -6.756 -10.956 1.00 2.41 H new ATOM 0 HE3 LYS A 55 -4.172 -6.170 -12.125 1.00 2.41 H new ATOM 0 HZ1 LYS A 55 -3.401 -8.270 -12.838 1.00 2.99 H new ATOM 0 HZ2 LYS A 55 -2.726 -7.118 -13.887 1.00 2.99 H new ATOM 0 HZ3 LYS A 55 -1.772 -7.821 -12.671 1.00 2.99 H new ATOM 1042 N TRP A 56 2.521 -4.431 -11.685 1.00 0.63 N ATOM 1043 CA TRP A 56 3.343 -3.464 -12.408 1.00 0.68 C ATOM 1044 C TRP A 56 4.557 -4.097 -13.116 1.00 0.78 C ATOM 1045 O TRP A 56 4.667 -4.044 -14.347 1.00 0.97 O ATOM 1046 CB TRP A 56 3.757 -2.337 -11.457 1.00 0.68 C ATOM 1047 CG TRP A 56 3.691 -0.966 -12.049 1.00 0.83 C ATOM 1048 CD1 TRP A 56 2.558 -0.302 -12.364 1.00 1.00 C ATOM 1049 CD2 TRP A 56 4.791 -0.102 -12.464 1.00 0.95 C ATOM 1050 NE1 TRP A 56 2.879 0.920 -12.916 1.00 1.21 N ATOM 1051 CE2 TRP A 56 4.243 1.106 -12.988 1.00 1.16 C ATOM 1052 CE3 TRP A 56 6.196 -0.228 -12.473 1.00 1.01 C ATOM 1053 CZ2 TRP A 56 5.049 2.152 -13.459 1.00 1.34 C ATOM 1054 CZ3 TRP A 56 7.014 0.821 -12.933 1.00 1.19 C ATOM 1055 CH2 TRP A 56 6.444 2.014 -13.413 1.00 1.33 C ATOM 0 H TRP A 56 2.292 -4.154 -10.731 1.00 0.63 H new ATOM 0 HA TRP A 56 2.736 -3.051 -13.213 1.00 0.68 H new ATOM 0 HB2 TRP A 56 3.116 -2.369 -10.576 1.00 0.68 H new ATOM 0 HB3 TRP A 56 4.776 -2.523 -11.117 1.00 0.68 H new ATOM 0 HD1 TRP A 56 1.555 -0.671 -12.208 1.00 1.00 H new ATOM 0 HE1 TRP A 56 2.191 1.603 -13.233 1.00 1.21 H new ATOM 0 HE3 TRP A 56 6.651 -1.143 -12.122 1.00 1.01 H new ATOM 0 HZ2 TRP A 56 4.601 3.053 -13.852 1.00 1.34 H new ATOM 0 HZ3 TRP A 56 8.088 0.709 -12.917 1.00 1.19 H new ATOM 0 HH2 TRP A 56 7.079 2.822 -13.745 1.00 1.33 H new