USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=8 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 Set 1.1: A 41 THR OG1 : rot -170:sc= -0.392 USER MOD Set 1.2: A 44 GLN : amide:sc= 0 X(o=-0.39,f=-0.39) USER MOD Set 2.1: A 12 GLN : amide:sc= -3.57! C(o=-3.1!,f=-4.4!) USER MOD Set 2.2: A 39 SER OG : rot -91:sc= 0.503 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.313 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0311 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= -0.163 X(o=-0.16,f=-0.00099) USER MOD Single : A 23 ASN : amide:sc= 0.64 X(o=0.64,f=0.74) USER MOD Single : A 25 TYR OH : rot 180:sc= 0.226 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0803 USER MOD Single : A 36 HIS : no HD1:sc= -0.0511 X(o=-0.051,f=0) USER MOD Single : A 46 LYS NZ :NH3+ -162:sc= -0.105 (180deg=-0.432) USER MOD Single : A 50 GLN : amide:sc=-0.00247 X(o=-0.0025,f=-0.23) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -10.712 -2.402 2.216 1.00 0.74 N ATOM 172 CA THR A 9 -11.882 -1.668 1.760 1.00 0.81 C ATOM 173 C THR A 9 -11.565 -0.941 0.453 1.00 0.77 C ATOM 174 O THR A 9 -10.399 -0.783 0.078 1.00 0.72 O ATOM 175 CB THR A 9 -12.388 -0.707 2.850 1.00 0.91 C ATOM 176 OG1 THR A 9 -11.599 0.465 2.913 1.00 1.92 O ATOM 177 CG2 THR A 9 -12.409 -1.389 4.224 1.00 1.62 C ATOM 0 HA THR A 9 -12.690 -2.372 1.562 1.00 0.81 H new ATOM 0 HB THR A 9 -13.406 -0.427 2.580 1.00 0.91 H new ATOM 0 HG1 THR A 9 -11.946 1.056 3.613 1.00 1.92 H new ATOM 0 HG21 THR A 9 -12.771 -0.686 4.974 1.00 1.62 H new ATOM 0 HG22 THR A 9 -13.070 -2.255 4.190 1.00 1.62 H new ATOM 0 HG23 THR A 9 -11.401 -1.712 4.486 1.00 1.62 H new ATOM 185 N ARG A 10 -12.612 -0.502 -0.251 1.00 0.79 N ATOM 186 CA ARG A 10 -12.461 0.226 -1.500 1.00 0.72 C ATOM 187 C ARG A 10 -11.616 1.478 -1.246 1.00 0.59 C ATOM 188 O ARG A 10 -10.578 1.655 -1.873 1.00 0.52 O ATOM 189 CB ARG A 10 -13.849 0.535 -2.079 1.00 0.85 C ATOM 190 CG ARG A 10 -13.767 1.078 -3.510 1.00 1.10 C ATOM 191 CD ARG A 10 -15.172 1.272 -4.095 1.00 1.62 C ATOM 192 NE ARG A 10 -15.163 2.262 -5.185 1.00 2.45 N ATOM 193 CZ ARG A 10 -16.262 2.742 -5.790 1.00 3.68 C ATOM 194 NH1 ARG A 10 -17.457 2.203 -5.521 1.00 4.55 N ATOM 195 NH2 ARG A 10 -16.163 3.761 -6.651 1.00 4.55 N ATOM 0 H ARG A 10 -13.581 -0.644 0.033 1.00 0.79 H new ATOM 0 HA ARG A 10 -11.936 -0.370 -2.246 1.00 0.72 H new ATOM 0 HB2 ARG A 10 -14.456 -0.371 -2.069 1.00 0.85 H new ATOM 0 HB3 ARG A 10 -14.353 1.263 -1.443 1.00 0.85 H new ATOM 0 HG2 ARG A 10 -13.231 2.027 -3.514 1.00 1.10 H new ATOM 0 HG3 ARG A 10 -13.199 0.388 -4.135 1.00 1.10 H new ATOM 0 HD2 ARG A 10 -15.548 0.319 -4.468 1.00 1.62 H new ATOM 0 HD3 ARG A 10 -15.854 1.598 -3.310 1.00 1.62 H new ATOM 0 HE ARG A 10 -14.258 2.608 -5.503 1.00 2.45 H new ATOM 0 HH11 ARG A 10 -17.531 1.431 -4.859 1.00 4.55 H new ATOM 0 HH12 ARG A 10 -18.294 2.564 -5.978 1.00 4.55 H new ATOM 0 HH21 ARG A 10 -15.252 4.175 -6.849 1.00 4.55 H new ATOM 0 HH22 ARG A 10 -16.999 4.124 -7.110 1.00 4.55 H new ATOM 209 N TYR A 11 -12.060 2.316 -0.301 1.00 0.61 N ATOM 210 CA TYR A 11 -11.369 3.519 0.160 1.00 0.57 C ATOM 211 C TYR A 11 -9.900 3.195 0.427 1.00 0.51 C ATOM 212 O TYR A 11 -9.007 3.704 -0.242 1.00 0.54 O ATOM 213 CB TYR A 11 -12.095 4.023 1.421 1.00 0.72 C ATOM 214 CG TYR A 11 -11.502 5.247 2.094 1.00 0.79 C ATOM 215 CD1 TYR A 11 -11.831 6.532 1.618 1.00 1.97 C ATOM 216 CD2 TYR A 11 -10.748 5.118 3.276 1.00 2.34 C ATOM 217 CE1 TYR A 11 -11.342 7.675 2.271 1.00 1.99 C ATOM 218 CE2 TYR A 11 -10.259 6.264 3.929 1.00 2.46 C ATOM 219 CZ TYR A 11 -10.492 7.535 3.381 1.00 1.11 C ATOM 220 OH TYR A 11 -9.990 8.644 3.997 1.00 1.37 O ATOM 0 H TYR A 11 -12.946 2.165 0.181 1.00 0.61 H new ATOM 0 HA TYR A 11 -11.388 4.306 -0.594 1.00 0.57 H new ATOM 0 HB2 TYR A 11 -13.128 4.246 1.155 1.00 0.72 H new ATOM 0 HB3 TYR A 11 -12.121 3.211 2.148 1.00 0.72 H new ATOM 0 HD1 TYR A 11 -12.462 6.638 0.748 1.00 1.97 H new ATOM 0 HD2 TYR A 11 -10.545 4.138 3.682 1.00 2.34 H new ATOM 0 HE1 TYR A 11 -11.618 8.659 1.921 1.00 1.99 H new ATOM 0 HE2 TYR A 11 -9.705 6.166 4.851 1.00 2.46 H new ATOM 0 HH TYR A 11 -9.421 8.372 4.747 1.00 1.37 H new ATOM 230 N GLN A 12 -9.658 2.248 1.333 1.00 0.50 N ATOM 231 CA GLN A 12 -8.322 1.840 1.701 1.00 0.45 C ATOM 232 C GLN A 12 -7.465 1.534 0.460 1.00 0.35 C ATOM 233 O GLN A 12 -6.352 2.041 0.310 1.00 0.32 O ATOM 234 CB GLN A 12 -8.503 0.641 2.622 1.00 0.52 C ATOM 235 CG GLN A 12 -7.199 0.157 3.217 1.00 0.62 C ATOM 236 CD GLN A 12 -7.497 -1.024 4.120 1.00 0.91 C ATOM 237 OE1 GLN A 12 -7.307 -2.159 3.712 1.00 2.22 O ATOM 238 NE2 GLN A 12 -7.993 -0.788 5.331 1.00 1.60 N ATOM 0 H GLN A 12 -10.394 1.746 1.829 1.00 0.50 H new ATOM 0 HA GLN A 12 -7.775 2.631 2.214 1.00 0.45 H new ATOM 0 HB2 GLN A 12 -9.188 0.907 3.427 1.00 0.52 H new ATOM 0 HB3 GLN A 12 -8.967 -0.173 2.065 1.00 0.52 H new ATOM 0 HG2 GLN A 12 -6.506 -0.134 2.427 1.00 0.62 H new ATOM 0 HG3 GLN A 12 -6.720 0.956 3.783 1.00 0.62 H new ATOM 0 HE21 GLN A 12 -8.140 0.172 5.644 1.00 1.60 H new ATOM 0 HE22 GLN A 12 -8.226 -1.567 5.947 1.00 1.60 H new ATOM 247 N THR A 13 -7.998 0.712 -0.449 1.00 0.38 N ATOM 248 CA THR A 13 -7.347 0.442 -1.723 1.00 0.38 C ATOM 249 C THR A 13 -7.164 1.715 -2.566 1.00 0.34 C ATOM 250 O THR A 13 -6.112 1.859 -3.178 1.00 0.33 O ATOM 251 CB THR A 13 -8.077 -0.701 -2.449 1.00 0.53 C ATOM 252 OG1 THR A 13 -7.700 -1.922 -1.839 1.00 1.18 O ATOM 253 CG2 THR A 13 -7.739 -0.789 -3.938 1.00 0.73 C ATOM 0 H THR A 13 -8.883 0.222 -0.320 1.00 0.38 H new ATOM 0 HA THR A 13 -6.329 0.099 -1.539 1.00 0.38 H new ATOM 0 HB THR A 13 -9.146 -0.504 -2.370 1.00 0.53 H new ATOM 0 HG1 THR A 13 -8.156 -2.665 -2.286 1.00 1.18 H new ATOM 0 HG21 THR A 13 -8.288 -1.616 -4.387 1.00 0.73 H new ATOM 0 HG22 THR A 13 -8.019 0.142 -4.430 1.00 0.73 H new ATOM 0 HG23 THR A 13 -6.669 -0.956 -4.059 1.00 0.73 H new ATOM 261 N LEU A 14 -8.130 2.640 -2.608 1.00 0.37 N ATOM 262 CA LEU A 14 -7.986 3.922 -3.299 1.00 0.39 C ATOM 263 C LEU A 14 -6.756 4.673 -2.792 1.00 0.36 C ATOM 264 O LEU A 14 -5.875 5.021 -3.583 1.00 0.36 O ATOM 265 CB LEU A 14 -9.236 4.809 -3.142 1.00 0.46 C ATOM 266 CG LEU A 14 -10.172 4.788 -4.355 1.00 0.56 C ATOM 267 CD1 LEU A 14 -11.199 3.664 -4.217 1.00 0.63 C ATOM 268 CD2 LEU A 14 -10.889 6.138 -4.440 1.00 0.64 C ATOM 0 H LEU A 14 -9.038 2.517 -2.160 1.00 0.37 H new ATOM 0 HA LEU A 14 -7.864 3.698 -4.359 1.00 0.39 H new ATOM 0 HB2 LEU A 14 -9.791 4.484 -2.262 1.00 0.46 H new ATOM 0 HB3 LEU A 14 -8.920 5.836 -2.958 1.00 0.46 H new ATOM 0 HG LEU A 14 -9.592 4.612 -5.261 1.00 0.56 H new ATOM 0 HD11 LEU A 14 -11.856 3.663 -5.087 1.00 0.63 H new ATOM 0 HD12 LEU A 14 -10.683 2.706 -4.151 1.00 0.63 H new ATOM 0 HD13 LEU A 14 -11.791 3.821 -3.315 1.00 0.63 H new ATOM 0 HD21 LEU A 14 -11.560 6.140 -5.299 1.00 0.64 H new ATOM 0 HD22 LEU A 14 -11.465 6.302 -3.529 1.00 0.64 H new ATOM 0 HD23 LEU A 14 -10.153 6.934 -4.552 1.00 0.64 H new ATOM 280 N GLU A 15 -6.686 4.940 -1.483 1.00 0.36 N ATOM 281 CA GLU A 15 -5.533 5.641 -0.944 1.00 0.36 C ATOM 282 C GLU A 15 -4.253 4.869 -1.264 1.00 0.32 C ATOM 283 O GLU A 15 -3.270 5.478 -1.686 1.00 0.35 O ATOM 284 CB GLU A 15 -5.678 5.909 0.555 1.00 0.47 C ATOM 285 CG GLU A 15 -6.788 6.925 0.872 1.00 0.64 C ATOM 286 CD GLU A 15 -8.143 6.261 1.022 1.00 1.95 C ATOM 287 OE1 GLU A 15 -8.222 5.358 1.881 1.00 3.38 O ATOM 288 OE2 GLU A 15 -9.064 6.670 0.282 1.00 3.15 O ATOM 0 H GLU A 15 -7.398 4.686 -0.799 1.00 0.36 H new ATOM 0 HA GLU A 15 -5.472 6.617 -1.424 1.00 0.36 H new ATOM 0 HB2 GLU A 15 -5.892 4.972 1.068 1.00 0.47 H new ATOM 0 HB3 GLU A 15 -4.730 6.278 0.947 1.00 0.47 H new ATOM 0 HG2 GLU A 15 -6.541 7.456 1.791 1.00 0.64 H new ATOM 0 HG3 GLU A 15 -6.835 7.669 0.077 1.00 0.64 H new ATOM 295 N LEU A 16 -4.254 3.535 -1.119 1.00 0.32 N ATOM 296 CA LEU A 16 -3.031 2.785 -1.330 1.00 0.35 C ATOM 297 C LEU A 16 -2.651 2.845 -2.807 1.00 0.34 C ATOM 298 O LEU A 16 -1.467 2.869 -3.137 1.00 0.34 O ATOM 299 CB LEU A 16 -3.186 1.342 -0.846 1.00 0.40 C ATOM 300 CG LEU A 16 -2.809 1.085 0.621 1.00 0.46 C ATOM 301 CD1 LEU A 16 -3.096 -0.390 0.922 1.00 0.52 C ATOM 302 CD2 LEU A 16 -1.372 1.427 1.028 1.00 0.65 C ATOM 0 H LEU A 16 -5.069 2.977 -0.864 1.00 0.32 H new ATOM 0 HA LEU A 16 -2.227 3.232 -0.745 1.00 0.35 H new ATOM 0 HB2 LEU A 16 -4.222 1.038 -0.994 1.00 0.40 H new ATOM 0 HB3 LEU A 16 -2.573 0.699 -1.477 1.00 0.40 H new ATOM 0 HG LEU A 16 -3.415 1.771 1.212 1.00 0.46 H new ATOM 0 HD11 LEU A 16 -2.838 -0.607 1.959 1.00 0.52 H new ATOM 0 HD12 LEU A 16 -4.154 -0.595 0.761 1.00 0.52 H new ATOM 0 HD13 LEU A 16 -2.500 -1.019 0.261 1.00 0.52 H new ATOM 0 HD21 LEU A 16 -1.230 1.202 2.085 1.00 0.65 H new ATOM 0 HD22 LEU A 16 -0.675 0.836 0.434 1.00 0.65 H new ATOM 0 HD23 LEU A 16 -1.187 2.487 0.855 1.00 0.65 H new ATOM 314 N GLU A 17 -3.642 2.904 -3.700 1.00 0.36 N ATOM 315 CA GLU A 17 -3.401 3.167 -5.103 1.00 0.39 C ATOM 316 C GLU A 17 -2.711 4.511 -5.265 1.00 0.43 C ATOM 317 O GLU A 17 -1.665 4.568 -5.904 1.00 0.49 O ATOM 318 CB GLU A 17 -4.688 3.106 -5.939 1.00 0.48 C ATOM 319 CG GLU A 17 -4.613 1.944 -6.936 1.00 0.65 C ATOM 320 CD GLU A 17 -5.668 2.041 -8.026 1.00 1.37 C ATOM 321 OE1 GLU A 17 -6.132 3.166 -8.305 1.00 2.71 O ATOM 322 OE2 GLU A 17 -5.964 0.960 -8.577 1.00 2.01 O ATOM 0 H GLU A 17 -4.625 2.770 -3.463 1.00 0.36 H new ATOM 0 HA GLU A 17 -2.748 2.380 -5.481 1.00 0.39 H new ATOM 0 HB2 GLU A 17 -5.550 2.979 -5.285 1.00 0.48 H new ATOM 0 HB3 GLU A 17 -4.829 4.046 -6.473 1.00 0.48 H new ATOM 0 HG2 GLU A 17 -3.624 1.926 -7.393 1.00 0.65 H new ATOM 0 HG3 GLU A 17 -4.734 1.002 -6.401 1.00 0.65 H new ATOM 329 N LYS A 18 -3.269 5.591 -4.706 1.00 0.45 N ATOM 330 CA LYS A 18 -2.635 6.891 -4.847 1.00 0.50 C ATOM 331 C LYS A 18 -1.195 6.831 -4.345 1.00 0.47 C ATOM 332 O LYS A 18 -0.297 7.281 -5.050 1.00 0.49 O ATOM 333 CB LYS A 18 -3.421 7.999 -4.139 1.00 0.66 C ATOM 334 CG LYS A 18 -2.879 9.387 -4.532 1.00 0.83 C ATOM 335 CD LYS A 18 -3.110 9.782 -6.003 1.00 2.49 C ATOM 336 CE LYS A 18 -4.540 9.478 -6.480 1.00 3.41 C ATOM 337 NZ LYS A 18 -4.926 10.270 -7.665 1.00 4.77 N ATOM 0 H LYS A 18 -4.135 5.586 -4.167 1.00 0.45 H new ATOM 0 HA LYS A 18 -2.628 7.142 -5.908 1.00 0.50 H new ATOM 0 HB2 LYS A 18 -4.477 7.928 -4.401 1.00 0.66 H new ATOM 0 HB3 LYS A 18 -3.351 7.868 -3.059 1.00 0.66 H new ATOM 0 HG2 LYS A 18 -3.345 10.137 -3.892 1.00 0.83 H new ATOM 0 HG3 LYS A 18 -1.809 9.414 -4.328 1.00 0.83 H new ATOM 0 HD2 LYS A 18 -2.909 10.846 -6.125 1.00 2.49 H new ATOM 0 HD3 LYS A 18 -2.399 9.249 -6.634 1.00 2.49 H new ATOM 0 HE2 LYS A 18 -4.622 8.417 -6.715 1.00 3.41 H new ATOM 0 HE3 LYS A 18 -5.240 9.680 -5.669 1.00 3.41 H new ATOM 0 HZ1 LYS A 18 -5.898 10.026 -7.944 1.00 4.77 H new ATOM 0 HZ2 LYS A 18 -4.875 11.283 -7.437 1.00 4.77 H new ATOM 0 HZ3 LYS A 18 -4.277 10.059 -8.450 1.00 4.77 H new ATOM 351 N GLU A 19 -0.969 6.273 -3.154 1.00 0.44 N ATOM 352 CA GLU A 19 0.371 6.115 -2.619 1.00 0.47 C ATOM 353 C GLU A 19 1.271 5.350 -3.578 1.00 0.44 C ATOM 354 O GLU A 19 2.341 5.837 -3.914 1.00 0.51 O ATOM 355 CB GLU A 19 0.338 5.409 -1.277 1.00 0.61 C ATOM 356 CG GLU A 19 -0.155 6.378 -0.204 1.00 1.48 C ATOM 357 CD GLU A 19 -0.081 5.721 1.154 1.00 1.92 C ATOM 358 OE1 GLU A 19 0.776 4.820 1.291 1.00 2.75 O ATOM 359 OE2 GLU A 19 -0.876 6.141 2.018 1.00 2.96 O ATOM 0 H GLU A 19 -1.707 5.923 -2.543 1.00 0.44 H new ATOM 0 HA GLU A 19 0.782 7.116 -2.486 1.00 0.47 H new ATOM 0 HB2 GLU A 19 -0.319 4.540 -1.327 1.00 0.61 H new ATOM 0 HB3 GLU A 19 1.332 5.043 -1.022 1.00 0.61 H new ATOM 0 HG2 GLU A 19 0.451 7.284 -0.213 1.00 1.48 H new ATOM 0 HG3 GLU A 19 -1.181 6.679 -0.417 1.00 1.48 H new ATOM 366 N PHE A 20 0.841 4.173 -4.026 1.00 0.43 N ATOM 367 CA PHE A 20 1.569 3.370 -4.999 1.00 0.41 C ATOM 368 C PHE A 20 1.946 4.227 -6.213 1.00 0.44 C ATOM 369 O PHE A 20 3.095 4.243 -6.649 1.00 0.51 O ATOM 370 CB PHE A 20 0.694 2.163 -5.381 1.00 0.39 C ATOM 371 CG PHE A 20 1.370 1.179 -6.311 1.00 0.50 C ATOM 372 CD1 PHE A 20 1.616 1.527 -7.648 1.00 1.71 C ATOM 373 CD2 PHE A 20 1.861 -0.036 -5.811 1.00 1.78 C ATOM 374 CE1 PHE A 20 2.511 0.767 -8.412 1.00 1.84 C ATOM 375 CE2 PHE A 20 2.697 -0.842 -6.603 1.00 1.80 C ATOM 376 CZ PHE A 20 3.055 -0.421 -7.894 1.00 0.85 C ATOM 0 H PHE A 20 -0.033 3.747 -3.719 1.00 0.43 H new ATOM 0 HA PHE A 20 2.503 3.000 -4.576 1.00 0.41 H new ATOM 0 HB2 PHE A 20 0.397 1.641 -4.471 1.00 0.39 H new ATOM 0 HB3 PHE A 20 -0.219 2.525 -5.854 1.00 0.39 H new ATOM 0 HD1 PHE A 20 1.117 2.378 -8.087 1.00 1.71 H new ATOM 0 HD2 PHE A 20 1.596 -0.354 -4.813 1.00 1.78 H new ATOM 0 HE1 PHE A 20 2.784 1.095 -9.404 1.00 1.84 H new ATOM 0 HE2 PHE A 20 3.063 -1.783 -6.220 1.00 1.80 H new ATOM 0 HZ PHE A 20 3.744 -1.006 -8.485 1.00 0.85 H new ATOM 386 N HIS A 21 0.966 4.944 -6.764 1.00 0.46 N ATOM 387 CA HIS A 21 1.139 5.786 -7.940 1.00 0.52 C ATOM 388 C HIS A 21 2.048 6.983 -7.633 1.00 0.52 C ATOM 389 O HIS A 21 2.737 7.485 -8.517 1.00 0.59 O ATOM 390 CB HIS A 21 -0.242 6.226 -8.460 1.00 0.57 C ATOM 391 CG HIS A 21 -0.450 6.021 -9.939 1.00 1.49 C ATOM 392 ND1 HIS A 21 -1.138 6.865 -10.782 1.00 2.07 N ATOM 393 CD2 HIS A 21 -0.193 4.868 -10.631 1.00 3.35 C ATOM 394 CE1 HIS A 21 -1.262 6.241 -11.966 1.00 3.10 C ATOM 395 NE2 HIS A 21 -0.702 5.023 -11.921 1.00 4.03 N ATOM 0 H HIS A 21 0.015 4.954 -6.396 1.00 0.46 H new ATOM 0 HA HIS A 21 1.635 5.214 -8.725 1.00 0.52 H new ATOM 0 HB2 HIS A 21 -1.012 5.676 -7.918 1.00 0.57 H new ATOM 0 HB3 HIS A 21 -0.383 7.282 -8.229 1.00 0.57 H new ATOM 0 HD2 HIS A 21 0.313 3.995 -10.247 1.00 3.35 H new ATOM 0 HE1 HIS A 21 -1.746 6.663 -12.835 1.00 3.10 H new ATOM 0 HE2 HIS A 21 -0.657 4.344 -12.680 1.00 4.03 H new ATOM 403 N PHE A 22 2.053 7.429 -6.375 1.00 0.47 N ATOM 404 CA PHE A 22 2.825 8.562 -5.893 1.00 0.53 C ATOM 405 C PHE A 22 4.262 8.140 -5.605 1.00 0.59 C ATOM 406 O PHE A 22 5.185 8.941 -5.754 1.00 1.00 O ATOM 407 CB PHE A 22 2.151 9.122 -4.633 1.00 0.59 C ATOM 408 CG PHE A 22 3.052 9.953 -3.746 1.00 0.70 C ATOM 409 CD1 PHE A 22 3.491 11.209 -4.203 1.00 1.72 C ATOM 410 CD2 PHE A 22 3.501 9.459 -2.510 1.00 1.67 C ATOM 411 CE1 PHE A 22 4.416 11.948 -3.449 1.00 1.75 C ATOM 412 CE2 PHE A 22 4.433 10.195 -1.760 1.00 1.77 C ATOM 413 CZ PHE A 22 4.902 11.433 -2.235 1.00 0.95 C ATOM 0 H PHE A 22 1.497 6.990 -5.641 1.00 0.47 H new ATOM 0 HA PHE A 22 2.857 9.340 -6.656 1.00 0.53 H new ATOM 0 HB2 PHE A 22 1.299 9.732 -4.934 1.00 0.59 H new ATOM 0 HB3 PHE A 22 1.757 8.290 -4.049 1.00 0.59 H new ATOM 0 HD1 PHE A 22 3.116 11.605 -5.135 1.00 1.72 H new ATOM 0 HD2 PHE A 22 3.130 8.516 -2.137 1.00 1.67 H new ATOM 0 HE1 PHE A 22 4.754 12.911 -3.801 1.00 1.75 H new ATOM 0 HE2 PHE A 22 4.790 9.809 -0.817 1.00 1.77 H new ATOM 0 HZ PHE A 22 5.635 11.987 -1.667 1.00 0.95 H new ATOM 423 N ASN A 23 4.461 6.903 -5.159 1.00 0.49 N ATOM 424 CA ASN A 23 5.746 6.415 -4.713 1.00 0.57 C ATOM 425 C ASN A 23 5.797 4.910 -4.837 1.00 0.61 C ATOM 426 O ASN A 23 4.998 4.193 -4.239 1.00 0.64 O ATOM 427 CB ASN A 23 6.004 6.792 -3.248 1.00 0.67 C ATOM 428 CG ASN A 23 7.161 7.771 -3.134 1.00 1.80 C ATOM 429 OD1 ASN A 23 8.223 7.439 -2.622 1.00 2.88 O ATOM 430 ND2 ASN A 23 6.988 8.983 -3.645 1.00 2.57 N ATOM 0 H ASN A 23 3.718 6.207 -5.100 1.00 0.49 H new ATOM 0 HA ASN A 23 6.510 6.874 -5.340 1.00 0.57 H new ATOM 0 HB2 ASN A 23 5.105 7.234 -2.819 1.00 0.67 H new ATOM 0 HB3 ASN A 23 6.224 5.894 -2.671 1.00 0.67 H new ATOM 0 HD21 ASN A 23 7.749 9.662 -3.617 1.00 2.57 H new ATOM 0 HD22 ASN A 23 6.094 9.236 -4.066 1.00 2.57 H new ATOM 437 N ARG A 24 6.824 4.440 -5.538 1.00 0.73 N ATOM 438 CA ARG A 24 7.171 3.045 -5.519 1.00 0.91 C ATOM 439 C ARG A 24 8.057 2.694 -4.311 1.00 1.02 C ATOM 440 O ARG A 24 8.269 1.481 -4.222 1.00 1.20 O ATOM 441 CB ARG A 24 7.812 2.639 -6.859 1.00 1.01 C ATOM 442 CG ARG A 24 7.534 1.180 -7.293 1.00 2.26 C ATOM 443 CD ARG A 24 7.975 0.881 -8.738 1.00 2.81 C ATOM 444 NE ARG A 24 7.596 -0.486 -9.162 1.00 3.75 N ATOM 445 CZ ARG A 24 8.398 -1.556 -9.332 1.00 5.28 C ATOM 446 NH1 ARG A 24 9.717 -1.465 -9.131 1.00 5.99 N ATOM 447 NH2 ARG A 24 7.878 -2.738 -9.693 1.00 6.59 N ATOM 0 H ARG A 24 7.426 5.017 -6.125 1.00 0.73 H new ATOM 0 HA ARG A 24 6.257 2.463 -5.399 1.00 0.91 H new ATOM 0 HB2 ARG A 24 7.450 3.311 -7.638 1.00 1.01 H new ATOM 0 HB3 ARG A 24 8.890 2.784 -6.789 1.00 1.01 H new ATOM 0 HG2 ARG A 24 8.051 0.501 -6.615 1.00 2.26 H new ATOM 0 HG3 ARG A 24 6.468 0.976 -7.196 1.00 2.26 H new ATOM 0 HD2 ARG A 24 7.523 1.608 -9.413 1.00 2.81 H new ATOM 0 HD3 ARG A 24 9.056 0.999 -8.819 1.00 2.81 H new ATOM 0 HE ARG A 24 6.605 -0.637 -9.349 1.00 3.75 H new ATOM 0 HH11 ARG A 24 10.129 -0.577 -8.845 1.00 5.99 H new ATOM 0 HH12 ARG A 24 10.311 -2.284 -9.264 1.00 5.99 H new ATOM 0 HH21 ARG A 24 6.873 -2.829 -9.840 1.00 6.59 H new ATOM 0 HH22 ARG A 24 8.488 -3.546 -9.821 1.00 6.59 H new ATOM 461 N TYR A 25 8.528 3.602 -3.377 1.00 1.00 N ATOM 462 CA TYR A 25 8.763 2.894 -2.106 1.00 0.81 C ATOM 463 C TYR A 25 8.303 3.743 -0.979 1.00 0.78 C ATOM 464 O TYR A 25 8.171 4.952 -1.107 1.00 0.84 O ATOM 465 CB TYR A 25 10.194 2.401 -1.840 1.00 1.08 C ATOM 466 CG TYR A 25 10.582 1.038 -2.415 1.00 1.28 C ATOM 467 CD1 TYR A 25 10.476 -0.261 -1.913 1.00 2.48 C ATOM 468 CD2 TYR A 25 11.120 1.217 -3.731 1.00 1.44 C ATOM 469 CE1 TYR A 25 10.893 -1.344 -2.732 1.00 2.55 C ATOM 470 CE2 TYR A 25 11.513 0.148 -4.545 1.00 1.55 C ATOM 471 CZ TYR A 25 11.411 -1.139 -4.029 1.00 1.54 C ATOM 472 OH TYR A 25 11.633 -2.210 -4.848 1.00 1.82 O ATOM 0 H TYR A 25 8.713 4.602 -3.457 1.00 1.00 H new ATOM 0 HA TYR A 25 8.183 1.975 -2.194 1.00 0.81 H new ATOM 0 HB2 TYR A 25 10.886 3.144 -2.236 1.00 1.08 H new ATOM 0 HB3 TYR A 25 10.345 2.368 -0.761 1.00 1.08 H new ATOM 0 HD1 TYR A 25 10.085 -0.438 -0.922 1.00 2.48 H new ATOM 0 HD2 TYR A 25 11.227 2.222 -4.112 1.00 1.44 H new ATOM 0 HE1 TYR A 25 10.812 -2.352 -2.352 1.00 2.55 H new ATOM 0 HE2 TYR A 25 11.885 0.318 -5.545 1.00 1.55 H new ATOM 0 HH TYR A 25 11.990 -1.898 -5.706 1.00 1.82 H new ATOM 482 N LEU A 26 8.080 3.047 0.123 1.00 0.78 N ATOM 483 CA LEU A 26 7.744 3.632 1.376 1.00 0.78 C ATOM 484 C LEU A 26 8.672 2.959 2.373 1.00 0.69 C ATOM 485 O LEU A 26 8.873 1.743 2.332 1.00 0.94 O ATOM 486 CB LEU A 26 6.268 3.367 1.663 1.00 0.96 C ATOM 487 CG LEU A 26 5.323 3.851 0.545 1.00 1.01 C ATOM 488 CD1 LEU A 26 3.916 3.452 0.963 1.00 1.24 C ATOM 489 CD2 LEU A 26 5.316 5.364 0.293 1.00 1.16 C ATOM 0 H LEU A 26 8.134 2.029 0.154 1.00 0.78 H new ATOM 0 HA LEU A 26 7.870 4.714 1.414 1.00 0.78 H new ATOM 0 HB2 LEU A 26 6.122 2.297 1.812 1.00 0.96 H new ATOM 0 HB3 LEU A 26 5.994 3.859 2.596 1.00 0.96 H new ATOM 0 HG LEU A 26 5.674 3.396 -0.381 1.00 1.01 H new ATOM 0 HD11 LEU A 26 3.205 3.773 0.202 1.00 1.24 H new ATOM 0 HD12 LEU A 26 3.863 2.369 1.075 1.00 1.24 H new ATOM 0 HD13 LEU A 26 3.670 3.927 1.913 1.00 1.24 H new ATOM 0 HD21 LEU A 26 4.618 5.596 -0.512 1.00 1.16 H new ATOM 0 HD22 LEU A 26 5.008 5.883 1.201 1.00 1.16 H new ATOM 0 HD23 LEU A 26 6.317 5.690 0.011 1.00 1.16 H new ATOM 501 N THR A 27 9.247 3.772 3.245 1.00 0.67 N ATOM 502 CA THR A 27 10.122 3.353 4.319 1.00 0.66 C ATOM 503 C THR A 27 9.264 2.868 5.489 1.00 0.57 C ATOM 504 O THR A 27 8.039 2.948 5.428 1.00 0.48 O ATOM 505 CB THR A 27 10.968 4.571 4.697 1.00 0.83 C ATOM 506 OG1 THR A 27 10.109 5.686 4.854 1.00 1.08 O ATOM 507 CG2 THR A 27 11.981 4.868 3.587 1.00 0.79 C ATOM 0 H THR A 27 9.109 4.782 3.219 1.00 0.67 H new ATOM 0 HA THR A 27 10.777 2.531 4.030 1.00 0.66 H new ATOM 0 HB THR A 27 11.505 4.371 5.624 1.00 0.83 H new ATOM 0 HG1 THR A 27 10.638 6.474 5.098 1.00 1.08 H new ATOM 0 HG21 THR A 27 12.579 5.736 3.863 1.00 0.79 H new ATOM 0 HG22 THR A 27 12.634 4.006 3.450 1.00 0.79 H new ATOM 0 HG23 THR A 27 11.452 5.074 2.657 1.00 0.79 H new ATOM 515 N ARG A 28 9.888 2.340 6.548 1.00 0.65 N ATOM 516 CA ARG A 28 9.154 1.881 7.723 1.00 0.63 C ATOM 517 C ARG A 28 8.231 2.983 8.242 1.00 0.54 C ATOM 518 O ARG A 28 7.026 2.775 8.318 1.00 0.51 O ATOM 519 CB ARG A 28 10.121 1.393 8.811 1.00 0.80 C ATOM 520 CG ARG A 28 9.357 1.020 10.094 1.00 1.01 C ATOM 521 CD ARG A 28 10.142 0.115 11.056 1.00 1.30 C ATOM 522 NE ARG A 28 10.889 0.863 12.085 1.00 1.79 N ATOM 523 CZ ARG A 28 12.109 1.410 11.955 1.00 2.60 C ATOM 524 NH1 ARG A 28 12.734 1.371 10.775 1.00 3.60 N ATOM 525 NH2 ARG A 28 12.698 1.993 13.006 1.00 3.73 N ATOM 0 H ARG A 28 10.899 2.222 6.611 1.00 0.65 H new ATOM 0 HA ARG A 28 8.530 1.034 7.436 1.00 0.63 H new ATOM 0 HB2 ARG A 28 10.677 0.528 8.449 1.00 0.80 H new ATOM 0 HB3 ARG A 28 10.851 2.172 9.031 1.00 0.80 H new ATOM 0 HG2 ARG A 28 9.081 1.935 10.618 1.00 1.01 H new ATOM 0 HG3 ARG A 28 8.429 0.519 9.818 1.00 1.01 H new ATOM 0 HD2 ARG A 28 9.449 -0.569 11.546 1.00 1.30 H new ATOM 0 HD3 ARG A 28 10.840 -0.494 10.482 1.00 1.30 H new ATOM 0 HE ARG A 28 10.431 0.977 12.989 1.00 1.79 H new ATOM 0 HH11 ARG A 28 12.285 0.926 9.974 1.00 3.60 H new ATOM 0 HH12 ARG A 28 13.660 1.786 10.675 1.00 3.60 H new ATOM 0 HH21 ARG A 28 12.220 2.022 13.907 1.00 3.73 H new ATOM 0 HH22 ARG A 28 13.624 2.408 12.906 1.00 3.73 H new ATOM 539 N ARG A 29 8.796 4.142 8.602 1.00 0.57 N ATOM 540 CA ARG A 29 8.023 5.245 9.160 1.00 0.58 C ATOM 541 C ARG A 29 6.875 5.624 8.231 1.00 0.53 C ATOM 542 O ARG A 29 5.737 5.661 8.676 1.00 0.54 O ATOM 543 CB ARG A 29 8.919 6.447 9.483 1.00 0.73 C ATOM 544 CG ARG A 29 8.081 7.716 9.718 1.00 1.22 C ATOM 545 CD ARG A 29 8.878 8.787 10.473 1.00 1.93 C ATOM 546 NE ARG A 29 8.462 10.151 10.106 1.00 3.45 N ATOM 547 CZ ARG A 29 7.334 10.777 10.486 1.00 4.51 C ATOM 548 NH1 ARG A 29 6.431 10.142 11.241 1.00 4.58 N ATOM 549 NH2 ARG A 29 7.118 12.042 10.104 1.00 6.19 N ATOM 0 H ARG A 29 9.794 4.335 8.514 1.00 0.57 H new ATOM 0 HA ARG A 29 7.587 4.913 10.102 1.00 0.58 H new ATOM 0 HB2 ARG A 29 9.515 6.232 10.370 1.00 0.73 H new ATOM 0 HB3 ARG A 29 9.617 6.615 8.663 1.00 0.73 H new ATOM 0 HG2 ARG A 29 7.749 8.116 8.760 1.00 1.22 H new ATOM 0 HG3 ARG A 29 7.185 7.461 10.284 1.00 1.22 H new ATOM 0 HD2 ARG A 29 8.748 8.645 11.546 1.00 1.93 H new ATOM 0 HD3 ARG A 29 9.940 8.664 10.262 1.00 1.93 H new ATOM 0 HE ARG A 29 9.095 10.675 9.501 1.00 3.45 H new ATOM 0 HH11 ARG A 29 6.596 9.178 11.531 1.00 4.58 H new ATOM 0 HH12 ARG A 29 5.577 10.621 11.526 1.00 4.58 H new ATOM 0 HH21 ARG A 29 7.807 12.526 9.528 1.00 6.19 H new ATOM 0 HH22 ARG A 29 6.264 12.522 10.389 1.00 6.19 H new ATOM 563 N ARG A 30 7.167 5.910 6.961 1.00 0.59 N ATOM 564 CA ARG A 30 6.143 6.077 5.940 1.00 0.58 C ATOM 565 C ARG A 30 5.060 4.980 6.005 1.00 0.55 C ATOM 566 O ARG A 30 3.920 5.301 6.315 1.00 0.59 O ATOM 567 CB ARG A 30 6.830 6.177 4.578 1.00 0.66 C ATOM 568 CG ARG A 30 5.925 6.830 3.540 1.00 0.80 C ATOM 569 CD ARG A 30 5.430 8.221 3.934 1.00 1.01 C ATOM 570 NE ARG A 30 3.965 8.267 4.132 1.00 1.46 N ATOM 571 CZ ARG A 30 3.234 9.388 3.989 1.00 2.42 C ATOM 572 NH1 ARG A 30 3.855 10.550 3.753 1.00 2.99 N ATOM 573 NH2 ARG A 30 1.904 9.371 4.077 1.00 3.33 N ATOM 0 H ARG A 30 8.119 6.031 6.616 1.00 0.59 H new ATOM 0 HA ARG A 30 5.595 7.002 6.119 1.00 0.58 H new ATOM 0 HB2 ARG A 30 7.749 6.755 4.675 1.00 0.66 H new ATOM 0 HB3 ARG A 30 7.114 5.181 4.239 1.00 0.66 H new ATOM 0 HG2 ARG A 30 6.465 6.902 2.596 1.00 0.80 H new ATOM 0 HG3 ARG A 30 5.064 6.185 3.366 1.00 0.80 H new ATOM 0 HD2 ARG A 30 5.927 8.533 4.852 1.00 1.01 H new ATOM 0 HD3 ARG A 30 5.711 8.936 3.160 1.00 1.01 H new ATOM 0 HE ARG A 30 3.484 7.405 4.390 1.00 1.46 H new ATOM 0 HH11 ARG A 30 4.872 10.580 3.683 1.00 2.99 H new ATOM 0 HH12 ARG A 30 3.311 11.406 3.643 1.00 2.99 H new ATOM 0 HH21 ARG A 30 1.416 8.494 4.257 1.00 3.33 H new ATOM 0 HH22 ARG A 30 1.374 10.235 3.965 1.00 3.33 H new ATOM 587 N ARG A 31 5.375 3.702 5.741 1.00 0.57 N ATOM 588 CA ARG A 31 4.377 2.625 5.736 1.00 0.64 C ATOM 589 C ARG A 31 3.566 2.617 7.039 1.00 0.65 C ATOM 590 O ARG A 31 2.349 2.478 7.005 1.00 0.73 O ATOM 591 CB ARG A 31 5.006 1.243 5.462 1.00 0.70 C ATOM 592 CG ARG A 31 3.950 0.266 4.901 1.00 0.80 C ATOM 593 CD ARG A 31 4.274 -1.212 5.166 1.00 0.94 C ATOM 594 NE ARG A 31 5.586 -1.616 4.645 1.00 1.18 N ATOM 595 CZ ARG A 31 6.322 -2.591 5.192 1.00 1.91 C ATOM 596 NH1 ARG A 31 5.735 -3.539 5.932 1.00 2.64 N ATOM 597 NH2 ARG A 31 7.645 -2.610 4.989 1.00 2.68 N ATOM 0 H ARG A 31 6.322 3.389 5.527 1.00 0.57 H new ATOM 0 HA ARG A 31 3.694 2.830 4.911 1.00 0.64 H new ATOM 0 HB2 ARG A 31 5.827 1.346 4.753 1.00 0.70 H new ATOM 0 HB3 ARG A 31 5.428 0.841 6.383 1.00 0.70 H new ATOM 0 HG2 ARG A 31 2.981 0.501 5.341 1.00 0.80 H new ATOM 0 HG3 ARG A 31 3.859 0.422 3.826 1.00 0.80 H new ATOM 0 HD2 ARG A 31 4.243 -1.398 6.240 1.00 0.94 H new ATOM 0 HD3 ARG A 31 3.502 -1.834 4.712 1.00 0.94 H new ATOM 0 HE ARG A 31 5.954 -1.130 3.827 1.00 1.18 H new ATOM 0 HH11 ARG A 31 4.726 -3.519 6.080 1.00 2.64 H new ATOM 0 HH12 ARG A 31 6.297 -4.282 6.348 1.00 2.64 H new ATOM 0 HH21 ARG A 31 8.084 -1.885 4.421 1.00 2.68 H new ATOM 0 HH22 ARG A 31 8.214 -3.349 5.402 1.00 2.68 H new ATOM 611 N ILE A 32 4.227 2.775 8.188 1.00 0.60 N ATOM 612 CA ILE A 32 3.576 2.880 9.491 1.00 0.58 C ATOM 613 C ILE A 32 2.612 4.066 9.536 1.00 0.50 C ATOM 614 O ILE A 32 1.485 3.935 10.017 1.00 0.50 O ATOM 615 CB ILE A 32 4.640 2.931 10.608 1.00 0.63 C ATOM 616 CG1 ILE A 32 5.074 1.485 10.940 1.00 0.71 C ATOM 617 CG2 ILE A 32 4.185 3.752 11.831 1.00 0.73 C ATOM 618 CD1 ILE A 32 5.328 1.230 12.424 1.00 1.82 C ATOM 0 H ILE A 32 5.244 2.834 8.238 1.00 0.60 H new ATOM 0 HA ILE A 32 2.967 1.991 9.659 1.00 0.58 H new ATOM 0 HB ILE A 32 5.516 3.474 10.254 1.00 0.63 H new ATOM 0 HG12 ILE A 32 4.303 0.798 10.592 1.00 0.71 H new ATOM 0 HG13 ILE A 32 5.982 1.254 10.383 1.00 0.71 H new ATOM 0 HG21 ILE A 32 4.974 3.752 12.583 1.00 0.73 H new ATOM 0 HG22 ILE A 32 3.976 4.777 11.524 1.00 0.73 H new ATOM 0 HG23 ILE A 32 3.283 3.308 12.252 1.00 0.73 H new ATOM 0 HD11 ILE A 32 5.628 0.192 12.569 1.00 1.82 H new ATOM 0 HD12 ILE A 32 6.121 1.889 12.776 1.00 1.82 H new ATOM 0 HD13 ILE A 32 4.416 1.426 12.988 1.00 1.82 H new ATOM 630 N GLU A 33 3.057 5.229 9.065 1.00 0.47 N ATOM 631 CA GLU A 33 2.245 6.431 9.084 1.00 0.50 C ATOM 632 C GLU A 33 0.950 6.151 8.320 1.00 0.53 C ATOM 633 O GLU A 33 -0.134 6.355 8.855 1.00 0.58 O ATOM 634 CB GLU A 33 3.054 7.684 8.675 1.00 0.56 C ATOM 635 CG GLU A 33 2.868 8.230 7.256 1.00 0.68 C ATOM 636 CD GLU A 33 1.529 8.923 7.073 1.00 1.67 C ATOM 637 OE1 GLU A 33 1.322 9.946 7.755 1.00 2.63 O ATOM 638 OE2 GLU A 33 0.786 8.450 6.186 1.00 3.28 O ATOM 0 H GLU A 33 3.985 5.359 8.663 1.00 0.47 H new ATOM 0 HA GLU A 33 1.937 6.693 10.096 1.00 0.50 H new ATOM 0 HB2 GLU A 33 2.808 8.483 9.375 1.00 0.56 H new ATOM 0 HB3 GLU A 33 4.112 7.457 8.809 1.00 0.56 H new ATOM 0 HG2 GLU A 33 3.671 8.932 7.032 1.00 0.68 H new ATOM 0 HG3 GLU A 33 2.951 7.412 6.541 1.00 0.68 H new ATOM 645 N ILE A 34 1.034 5.558 7.128 1.00 0.50 N ATOM 646 CA ILE A 34 -0.149 5.180 6.394 1.00 0.53 C ATOM 647 C ILE A 34 -0.884 4.035 7.090 1.00 0.48 C ATOM 648 O ILE A 34 -2.106 3.980 7.058 1.00 0.51 O ATOM 649 CB ILE A 34 0.141 5.058 4.893 1.00 0.75 C ATOM 650 CG1 ILE A 34 -0.470 3.829 4.251 1.00 1.16 C ATOM 651 CG2 ILE A 34 1.617 5.156 4.522 1.00 2.33 C ATOM 652 CD1 ILE A 34 0.310 2.551 4.486 1.00 2.78 C ATOM 0 H ILE A 34 1.913 5.334 6.661 1.00 0.50 H new ATOM 0 HA ILE A 34 -0.892 5.977 6.414 1.00 0.53 H new ATOM 0 HB ILE A 34 -0.354 5.938 4.482 1.00 0.75 H new ATOM 0 HG12 ILE A 34 -1.482 3.699 4.633 1.00 1.16 H new ATOM 0 HG13 ILE A 34 -0.554 3.998 3.177 1.00 1.16 H new ATOM 0 HG21 ILE A 34 1.728 5.059 3.442 1.00 2.33 H new ATOM 0 HG22 ILE A 34 2.009 6.121 4.842 1.00 2.33 H new ATOM 0 HG23 ILE A 34 2.170 4.358 5.016 1.00 2.33 H new ATOM 0 HD11 ILE A 34 -0.195 1.720 3.993 1.00 2.78 H new ATOM 0 HD12 ILE A 34 1.315 2.658 4.078 1.00 2.78 H new ATOM 0 HD13 ILE A 34 0.372 2.354 5.556 1.00 2.78 H new ATOM 664 N ALA A 35 -0.183 3.135 7.778 1.00 0.46 N ATOM 665 CA ALA A 35 -0.833 2.029 8.455 1.00 0.50 C ATOM 666 C ALA A 35 -1.804 2.544 9.515 1.00 0.51 C ATOM 667 O ALA A 35 -2.935 2.058 9.597 1.00 0.61 O ATOM 668 CB ALA A 35 0.204 1.072 9.050 1.00 0.54 C ATOM 0 H ALA A 35 0.832 3.155 7.877 1.00 0.46 H new ATOM 0 HA ALA A 35 -1.413 1.466 7.724 1.00 0.50 H new ATOM 0 HB1 ALA A 35 -0.306 0.250 9.553 1.00 0.54 H new ATOM 0 HB2 ALA A 35 0.833 0.675 8.253 1.00 0.54 H new ATOM 0 HB3 ALA A 35 0.824 1.608 9.768 1.00 0.54 H new ATOM 674 N HIS A 36 -1.355 3.537 10.295 1.00 0.51 N ATOM 675 CA HIS A 36 -2.122 4.124 11.386 1.00 0.63 C ATOM 676 C HIS A 36 -3.106 5.175 10.862 1.00 0.52 C ATOM 677 O HIS A 36 -4.241 5.242 11.327 1.00 0.63 O ATOM 678 CB HIS A 36 -1.187 4.612 12.511 1.00 0.90 C ATOM 679 CG HIS A 36 -1.231 6.086 12.820 1.00 1.49 C ATOM 680 ND1 HIS A 36 -1.801 6.682 13.922 1.00 2.62 N ATOM 681 CD2 HIS A 36 -0.633 7.069 12.087 1.00 2.61 C ATOM 682 CE1 HIS A 36 -1.551 8.001 13.841 1.00 3.65 C ATOM 683 NE2 HIS A 36 -0.838 8.287 12.740 1.00 3.84 N ATOM 0 H HIS A 36 -0.433 3.957 10.178 1.00 0.51 H new ATOM 0 HA HIS A 36 -2.747 3.359 11.847 1.00 0.63 H new ATOM 0 HB2 HIS A 36 -1.431 4.064 13.421 1.00 0.90 H new ATOM 0 HB3 HIS A 36 -0.164 4.348 12.244 1.00 0.90 H new ATOM 0 HD2 HIS A 36 -0.094 6.930 11.162 1.00 2.61 H new ATOM 0 HE1 HIS A 36 -1.880 8.732 14.565 1.00 3.65 H new ATOM 0 HE2 HIS A 36 -0.512 9.206 12.441 1.00 3.84 H new ATOM 691 N ALA A 37 -2.679 5.987 9.893 1.00 0.46 N ATOM 692 CA ALA A 37 -3.517 6.994 9.261 1.00 0.51 C ATOM 693 C ALA A 37 -4.689 6.336 8.546 1.00 0.52 C ATOM 694 O ALA A 37 -5.812 6.826 8.630 1.00 0.63 O ATOM 695 CB ALA A 37 -2.677 7.849 8.310 1.00 0.62 C ATOM 0 H ALA A 37 -1.728 5.959 9.524 1.00 0.46 H new ATOM 0 HA ALA A 37 -3.930 7.652 10.025 1.00 0.51 H new ATOM 0 HB1 ALA A 37 -3.311 8.601 7.840 1.00 0.62 H new ATOM 0 HB2 ALA A 37 -1.883 8.343 8.870 1.00 0.62 H new ATOM 0 HB3 ALA A 37 -2.238 7.213 7.541 1.00 0.62 H new ATOM 701 N LEU A 38 -4.421 5.233 7.841 1.00 0.55 N ATOM 702 CA LEU A 38 -5.433 4.513 7.093 1.00 0.59 C ATOM 703 C LEU A 38 -6.194 3.534 7.989 1.00 0.75 C ATOM 704 O LEU A 38 -7.306 3.865 8.395 1.00 1.48 O ATOM 705 CB LEU A 38 -4.815 3.894 5.827 1.00 0.49 C ATOM 706 CG LEU A 38 -5.719 4.031 4.601 1.00 0.68 C ATOM 707 CD1 LEU A 38 -6.001 5.518 4.339 1.00 0.82 C ATOM 708 CD2 LEU A 38 -4.982 3.414 3.404 1.00 0.63 C ATOM 0 H LEU A 38 -3.490 4.820 7.778 1.00 0.55 H new ATOM 0 HA LEU A 38 -6.197 5.205 6.739 1.00 0.59 H new ATOM 0 HB2 LEU A 38 -3.858 4.374 5.623 1.00 0.49 H new ATOM 0 HB3 LEU A 38 -4.610 2.838 6.006 1.00 0.49 H new ATOM 0 HG LEU A 38 -6.669 3.521 4.760 1.00 0.68 H new ATOM 0 HD11 LEU A 38 -6.645 5.618 3.465 1.00 0.82 H new ATOM 0 HD12 LEU A 38 -6.497 5.953 5.207 1.00 0.82 H new ATOM 0 HD13 LEU A 38 -5.061 6.040 4.158 1.00 0.82 H new ATOM 0 HD21 LEU A 38 -5.603 3.497 2.512 1.00 0.63 H new ATOM 0 HD22 LEU A 38 -4.043 3.943 3.243 1.00 0.63 H new ATOM 0 HD23 LEU A 38 -4.776 2.363 3.606 1.00 0.63 H new ATOM 720 N SER A 39 -5.637 2.346 8.276 1.00 0.83 N ATOM 721 CA SER A 39 -6.195 1.279 9.127 1.00 0.99 C ATOM 722 C SER A 39 -5.722 -0.107 8.667 1.00 0.84 C ATOM 723 O SER A 39 -6.542 -0.977 8.376 1.00 0.96 O ATOM 724 CB SER A 39 -7.737 1.303 9.220 1.00 1.41 C ATOM 725 OG SER A 39 -8.340 1.462 7.946 1.00 3.19 O ATOM 0 H SER A 39 -4.726 2.087 7.896 1.00 0.83 H new ATOM 0 HA SER A 39 -5.813 1.480 10.128 1.00 0.99 H new ATOM 0 HB2 SER A 39 -8.088 0.377 9.675 1.00 1.41 H new ATOM 0 HB3 SER A 39 -8.049 2.117 9.874 1.00 1.41 H new ATOM 0 HG SER A 39 -8.470 2.416 7.762 1.00 3.19 H new ATOM 731 N LEU A 40 -4.408 -0.343 8.611 1.00 0.63 N ATOM 732 CA LEU A 40 -3.864 -1.624 8.166 1.00 0.55 C ATOM 733 C LEU A 40 -2.625 -1.982 8.987 1.00 0.45 C ATOM 734 O LEU A 40 -2.217 -1.212 9.852 1.00 0.52 O ATOM 735 CB LEU A 40 -3.529 -1.534 6.674 1.00 0.56 C ATOM 736 CG LEU A 40 -4.704 -1.795 5.729 1.00 0.74 C ATOM 737 CD1 LEU A 40 -4.386 -1.190 4.351 1.00 0.81 C ATOM 738 CD2 LEU A 40 -5.000 -3.299 5.634 1.00 0.93 C ATOM 0 H LEU A 40 -3.699 0.343 8.871 1.00 0.63 H new ATOM 0 HA LEU A 40 -4.602 -2.412 8.315 1.00 0.55 H new ATOM 0 HB2 LEU A 40 -3.129 -0.541 6.466 1.00 0.56 H new ATOM 0 HB3 LEU A 40 -2.738 -2.250 6.451 1.00 0.56 H new ATOM 0 HG LEU A 40 -5.603 -1.318 6.120 1.00 0.74 H new ATOM 0 HD11 LEU A 40 -5.219 -1.372 3.672 1.00 0.81 H new ATOM 0 HD12 LEU A 40 -4.229 -0.116 4.453 1.00 0.81 H new ATOM 0 HD13 LEU A 40 -3.484 -1.652 3.950 1.00 0.81 H new ATOM 0 HD21 LEU A 40 -5.839 -3.463 4.957 1.00 0.93 H new ATOM 0 HD22 LEU A 40 -4.121 -3.820 5.255 1.00 0.93 H new ATOM 0 HD23 LEU A 40 -5.251 -3.684 6.623 1.00 0.93 H new ATOM 750 N THR A 41 -2.037 -3.154 8.720 1.00 0.46 N ATOM 751 CA THR A 41 -0.864 -3.678 9.411 1.00 0.47 C ATOM 752 C THR A 41 0.283 -3.848 8.415 1.00 0.47 C ATOM 753 O THR A 41 0.055 -4.278 7.284 1.00 0.62 O ATOM 754 CB THR A 41 -1.213 -5.040 10.033 1.00 0.59 C ATOM 755 OG1 THR A 41 -2.285 -5.636 9.324 1.00 0.89 O ATOM 756 CG2 THR A 41 -1.583 -4.939 11.512 1.00 0.82 C ATOM 0 H THR A 41 -2.380 -3.781 7.992 1.00 0.46 H new ATOM 0 HA THR A 41 -0.559 -2.984 10.195 1.00 0.47 H new ATOM 0 HB THR A 41 -0.317 -5.657 9.960 1.00 0.59 H new ATOM 0 HG1 THR A 41 -2.605 -6.421 9.815 1.00 0.89 H new ATOM 0 HG21 THR A 41 -1.819 -5.931 11.896 1.00 0.82 H new ATOM 0 HG22 THR A 41 -0.743 -4.524 12.070 1.00 0.82 H new ATOM 0 HG23 THR A 41 -2.451 -4.289 11.626 1.00 0.82 H new ATOM 764 N GLU A 42 1.515 -3.567 8.847 1.00 0.49 N ATOM 765 CA GLU A 42 2.741 -3.599 8.057 1.00 0.53 C ATOM 766 C GLU A 42 2.783 -4.758 7.065 1.00 0.52 C ATOM 767 O GLU A 42 3.126 -4.545 5.900 1.00 0.55 O ATOM 768 CB GLU A 42 3.992 -3.615 8.959 1.00 0.68 C ATOM 769 CG GLU A 42 3.834 -4.362 10.293 1.00 2.13 C ATOM 770 CD GLU A 42 3.306 -3.434 11.378 1.00 3.22 C ATOM 771 OE1 GLU A 42 2.061 -3.335 11.455 1.00 4.70 O ATOM 772 OE2 GLU A 42 4.151 -2.808 12.047 1.00 3.67 O ATOM 0 H GLU A 42 1.690 -3.296 9.815 1.00 0.49 H new ATOM 0 HA GLU A 42 2.743 -2.680 7.471 1.00 0.53 H new ATOM 0 HB2 GLU A 42 4.814 -4.068 8.404 1.00 0.68 H new ATOM 0 HB3 GLU A 42 4.280 -2.585 9.171 1.00 0.68 H new ATOM 0 HG2 GLU A 42 3.152 -5.203 10.165 1.00 2.13 H new ATOM 0 HG3 GLU A 42 4.795 -4.775 10.599 1.00 2.13 H new ATOM 779 N ARG A 43 2.489 -5.968 7.545 1.00 0.57 N ATOM 780 CA ARG A 43 2.447 -7.197 6.764 1.00 0.62 C ATOM 781 C ARG A 43 1.372 -7.135 5.674 1.00 0.61 C ATOM 782 O ARG A 43 1.618 -7.504 4.531 1.00 0.72 O ATOM 783 CB ARG A 43 2.240 -8.399 7.707 1.00 0.71 C ATOM 784 CG ARG A 43 0.888 -8.375 8.442 1.00 1.91 C ATOM 785 CD ARG A 43 0.857 -9.351 9.625 1.00 2.72 C ATOM 786 NE ARG A 43 -0.424 -9.278 10.351 1.00 4.19 N ATOM 787 CZ ARG A 43 -1.581 -9.844 9.963 1.00 5.39 C ATOM 788 NH1 ARG A 43 -1.630 -10.555 8.831 1.00 5.40 N ATOM 789 NH2 ARG A 43 -2.687 -9.682 10.698 1.00 7.00 N ATOM 0 H ARG A 43 2.265 -6.120 8.528 1.00 0.57 H new ATOM 0 HA ARG A 43 3.400 -7.320 6.249 1.00 0.62 H new ATOM 0 HB2 ARG A 43 2.315 -9.321 7.130 1.00 0.71 H new ATOM 0 HB3 ARG A 43 3.044 -8.417 8.442 1.00 0.71 H new ATOM 0 HG2 ARG A 43 0.689 -7.365 8.800 1.00 1.91 H new ATOM 0 HG3 ARG A 43 0.091 -8.628 7.743 1.00 1.91 H new ATOM 0 HD2 ARG A 43 1.015 -10.367 9.264 1.00 2.72 H new ATOM 0 HD3 ARG A 43 1.677 -9.124 10.307 1.00 2.72 H new ATOM 0 HE ARG A 43 -0.434 -8.752 11.225 1.00 4.19 H new ATOM 0 HH11 ARG A 43 -0.790 -10.668 8.263 1.00 5.40 H new ATOM 0 HH12 ARG A 43 -2.507 -10.985 8.536 1.00 5.40 H new ATOM 0 HH21 ARG A 43 -2.654 -9.129 11.554 1.00 7.00 H new ATOM 0 HH22 ARG A 43 -3.563 -10.112 10.402 1.00 7.00 H new ATOM 803 N GLN A 44 0.173 -6.676 6.032 1.00 0.53 N ATOM 804 CA GLN A 44 -0.995 -6.639 5.163 1.00 0.55 C ATOM 805 C GLN A 44 -0.731 -5.652 4.037 1.00 0.52 C ATOM 806 O GLN A 44 -0.916 -5.954 2.860 1.00 0.53 O ATOM 807 CB GLN A 44 -2.222 -6.232 6.000 1.00 0.56 C ATOM 808 CG GLN A 44 -3.378 -7.220 5.852 1.00 1.01 C ATOM 809 CD GLN A 44 -4.344 -7.162 7.031 1.00 1.83 C ATOM 810 OE1 GLN A 44 -5.413 -6.572 6.949 1.00 3.41 O ATOM 811 NE2 GLN A 44 -3.983 -7.811 8.137 1.00 2.73 N ATOM 0 H GLN A 44 -0.014 -6.309 6.965 1.00 0.53 H new ATOM 0 HA GLN A 44 -1.192 -7.617 4.723 1.00 0.55 H new ATOM 0 HB2 GLN A 44 -1.937 -6.164 7.050 1.00 0.56 H new ATOM 0 HB3 GLN A 44 -2.554 -5.239 5.695 1.00 0.56 H new ATOM 0 HG2 GLN A 44 -3.920 -7.006 4.931 1.00 1.01 H new ATOM 0 HG3 GLN A 44 -2.980 -8.231 5.761 1.00 1.01 H new ATOM 0 HE21 GLN A 44 -3.085 -8.294 8.175 1.00 2.73 H new ATOM 0 HE22 GLN A 44 -4.604 -7.825 8.946 1.00 2.73 H new ATOM 820 N ILE A 45 -0.251 -4.470 4.413 1.00 0.50 N ATOM 821 CA ILE A 45 0.120 -3.463 3.441 1.00 0.52 C ATOM 822 C ILE A 45 1.236 -4.005 2.561 1.00 0.49 C ATOM 823 O ILE A 45 1.193 -3.856 1.344 1.00 0.45 O ATOM 824 CB ILE A 45 0.527 -2.165 4.143 1.00 0.56 C ATOM 825 CG1 ILE A 45 -0.563 -1.792 5.140 1.00 0.86 C ATOM 826 CG2 ILE A 45 0.721 -1.074 3.089 1.00 0.85 C ATOM 827 CD1 ILE A 45 -0.554 -0.333 5.555 1.00 0.79 C ATOM 0 H ILE A 45 -0.112 -4.192 5.385 1.00 0.50 H new ATOM 0 HA ILE A 45 -0.735 -3.229 2.807 1.00 0.52 H new ATOM 0 HB ILE A 45 1.465 -2.286 4.685 1.00 0.56 H new ATOM 0 HG12 ILE A 45 -1.534 -2.028 4.705 1.00 0.86 H new ATOM 0 HG13 ILE A 45 -0.453 -2.412 6.030 1.00 0.86 H new ATOM 0 HG21 ILE A 45 1.011 -0.144 3.577 1.00 0.85 H new ATOM 0 HG22 ILE A 45 1.502 -1.377 2.391 1.00 0.85 H new ATOM 0 HG23 ILE A 45 -0.212 -0.923 2.546 1.00 0.85 H new ATOM 0 HD11 ILE A 45 -1.361 -0.152 6.265 1.00 0.79 H new ATOM 0 HD12 ILE A 45 0.401 -0.093 6.022 1.00 0.79 H new ATOM 0 HD13 ILE A 45 -0.696 0.296 4.676 1.00 0.79 H new ATOM 839 N LYS A 46 2.247 -4.636 3.165 1.00 0.54 N ATOM 840 CA LYS A 46 3.327 -5.217 2.393 1.00 0.60 C ATOM 841 C LYS A 46 2.789 -6.234 1.380 1.00 0.59 C ATOM 842 O LYS A 46 3.229 -6.207 0.236 1.00 0.63 O ATOM 843 CB LYS A 46 4.396 -5.796 3.325 1.00 0.66 C ATOM 844 CG LYS A 46 5.696 -6.198 2.621 1.00 0.85 C ATOM 845 CD LYS A 46 6.353 -5.016 1.890 1.00 1.96 C ATOM 846 CE LYS A 46 7.802 -5.286 1.459 1.00 2.80 C ATOM 847 NZ LYS A 46 8.672 -5.709 2.577 1.00 2.90 N ATOM 0 H LYS A 46 2.332 -4.752 4.175 1.00 0.54 H new ATOM 0 HA LYS A 46 3.813 -4.436 1.808 1.00 0.60 H new ATOM 0 HB2 LYS A 46 4.626 -5.060 4.096 1.00 0.66 H new ATOM 0 HB3 LYS A 46 3.985 -6.670 3.831 1.00 0.66 H new ATOM 0 HG2 LYS A 46 6.394 -6.602 3.354 1.00 0.85 H new ATOM 0 HG3 LYS A 46 5.488 -6.994 1.906 1.00 0.85 H new ATOM 0 HD2 LYS A 46 5.761 -4.771 1.008 1.00 1.96 H new ATOM 0 HD3 LYS A 46 6.334 -4.142 2.541 1.00 1.96 H new ATOM 0 HE2 LYS A 46 7.808 -6.059 0.690 1.00 2.80 H new ATOM 0 HE3 LYS A 46 8.214 -4.384 1.007 1.00 2.80 H new ATOM 0 HZ1 LYS A 46 9.669 -5.583 2.308 1.00 2.90 H new ATOM 0 HZ2 LYS A 46 8.464 -5.131 3.416 1.00 2.90 H new ATOM 0 HZ3 LYS A 46 8.496 -6.711 2.794 1.00 2.90 H new ATOM 861 N ILE A 47 1.842 -7.095 1.773 1.00 0.57 N ATOM 862 CA ILE A 47 1.175 -8.039 0.876 1.00 0.56 C ATOM 863 C ILE A 47 0.461 -7.289 -0.256 1.00 0.48 C ATOM 864 O ILE A 47 0.686 -7.593 -1.428 1.00 0.46 O ATOM 865 CB ILE A 47 0.219 -8.961 1.664 1.00 0.61 C ATOM 866 CG1 ILE A 47 1.028 -9.952 2.522 1.00 0.70 C ATOM 867 CG2 ILE A 47 -0.703 -9.745 0.711 1.00 0.71 C ATOM 868 CD1 ILE A 47 0.218 -10.505 3.700 1.00 2.11 C ATOM 0 H ILE A 47 1.515 -7.154 2.737 1.00 0.57 H new ATOM 0 HA ILE A 47 1.926 -8.681 0.415 1.00 0.56 H new ATOM 0 HB ILE A 47 -0.397 -8.334 2.309 1.00 0.61 H new ATOM 0 HG12 ILE A 47 1.364 -10.779 1.896 1.00 0.70 H new ATOM 0 HG13 ILE A 47 1.921 -9.455 2.901 1.00 0.70 H new ATOM 0 HG21 ILE A 47 -1.366 -10.386 1.292 1.00 0.71 H new ATOM 0 HG22 ILE A 47 -1.298 -9.046 0.123 1.00 0.71 H new ATOM 0 HG23 ILE A 47 -0.099 -10.358 0.043 1.00 0.71 H new ATOM 0 HD11 ILE A 47 0.835 -11.198 4.272 1.00 2.11 H new ATOM 0 HD12 ILE A 47 -0.096 -9.683 4.343 1.00 2.11 H new ATOM 0 HD13 ILE A 47 -0.661 -11.028 3.323 1.00 2.11 H new ATOM 880 N TRP A 48 -0.399 -6.320 0.078 1.00 0.44 N ATOM 881 CA TRP A 48 -1.114 -5.529 -0.920 1.00 0.38 C ATOM 882 C TRP A 48 -0.117 -4.937 -1.921 1.00 0.38 C ATOM 883 O TRP A 48 -0.266 -5.109 -3.132 1.00 0.38 O ATOM 884 CB TRP A 48 -1.964 -4.449 -0.236 1.00 0.35 C ATOM 885 CG TRP A 48 -2.853 -3.635 -1.136 1.00 0.35 C ATOM 886 CD1 TRP A 48 -4.185 -3.814 -1.303 1.00 0.49 C ATOM 887 CD2 TRP A 48 -2.495 -2.507 -1.994 1.00 0.34 C ATOM 888 NE1 TRP A 48 -4.677 -2.878 -2.191 1.00 0.55 N ATOM 889 CE2 TRP A 48 -3.670 -2.066 -2.677 1.00 0.45 C ATOM 890 CE3 TRP A 48 -1.302 -1.794 -2.249 1.00 0.35 C ATOM 891 CZ2 TRP A 48 -3.644 -1.006 -3.597 1.00 0.50 C ATOM 892 CZ3 TRP A 48 -1.264 -0.746 -3.186 1.00 0.42 C ATOM 893 CH2 TRP A 48 -2.426 -0.371 -3.876 1.00 0.46 C ATOM 0 H TRP A 48 -0.615 -6.066 1.042 1.00 0.44 H new ATOM 0 HA TRP A 48 -1.799 -6.169 -1.475 1.00 0.38 H new ATOM 0 HB2 TRP A 48 -2.588 -4.930 0.518 1.00 0.35 H new ATOM 0 HB3 TRP A 48 -1.295 -3.769 0.291 1.00 0.35 H new ATOM 0 HD1 TRP A 48 -4.775 -4.576 -0.814 1.00 0.49 H new ATOM 0 HE1 TRP A 48 -5.659 -2.796 -2.455 1.00 0.55 H new ATOM 0 HE3 TRP A 48 -0.402 -2.059 -1.714 1.00 0.35 H new ATOM 0 HZ2 TRP A 48 -4.552 -0.683 -4.084 1.00 0.50 H new ATOM 0 HZ3 TRP A 48 -0.336 -0.228 -3.375 1.00 0.42 H new ATOM 0 HH2 TRP A 48 -2.382 0.408 -4.623 1.00 0.46 H new ATOM 904 N PHE A 49 0.929 -4.282 -1.407 1.00 0.43 N ATOM 905 CA PHE A 49 2.012 -3.751 -2.218 1.00 0.52 C ATOM 906 C PHE A 49 2.638 -4.843 -3.065 1.00 0.57 C ATOM 907 O PHE A 49 2.844 -4.623 -4.249 1.00 0.60 O ATOM 908 CB PHE A 49 3.097 -3.073 -1.365 1.00 0.63 C ATOM 909 CG PHE A 49 2.856 -1.603 -1.099 1.00 0.70 C ATOM 910 CD1 PHE A 49 2.655 -0.720 -2.174 1.00 1.74 C ATOM 911 CD2 PHE A 49 2.863 -1.101 0.212 1.00 2.30 C ATOM 912 CE1 PHE A 49 2.244 0.603 -1.934 1.00 1.70 C ATOM 913 CE2 PHE A 49 2.446 0.220 0.455 1.00 2.48 C ATOM 914 CZ PHE A 49 2.088 1.055 -0.616 1.00 1.11 C ATOM 0 H PHE A 49 1.042 -4.108 -0.408 1.00 0.43 H new ATOM 0 HA PHE A 49 1.574 -2.995 -2.869 1.00 0.52 H new ATOM 0 HB2 PHE A 49 3.171 -3.595 -0.411 1.00 0.63 H new ATOM 0 HB3 PHE A 49 4.059 -3.186 -1.865 1.00 0.63 H new ATOM 0 HD1 PHE A 49 2.817 -1.059 -3.187 1.00 1.74 H new ATOM 0 HD2 PHE A 49 3.187 -1.727 1.031 1.00 2.30 H new ATOM 0 HE1 PHE A 49 2.049 1.269 -2.762 1.00 1.70 H new ATOM 0 HE2 PHE A 49 2.401 0.593 1.467 1.00 2.48 H new ATOM 0 HZ PHE A 49 1.694 2.042 -0.425 1.00 1.11 H new ATOM 924 N GLN A 50 2.971 -5.994 -2.480 1.00 0.59 N ATOM 925 CA GLN A 50 3.548 -7.122 -3.196 1.00 0.66 C ATOM 926 C GLN A 50 2.696 -7.421 -4.424 1.00 0.59 C ATOM 927 O GLN A 50 3.205 -7.448 -5.541 1.00 0.59 O ATOM 928 CB GLN A 50 3.681 -8.333 -2.251 1.00 0.74 C ATOM 929 CG GLN A 50 5.145 -8.697 -1.965 1.00 0.87 C ATOM 930 CD GLN A 50 5.323 -9.313 -0.579 1.00 1.12 C ATOM 931 OE1 GLN A 50 6.111 -8.821 0.224 1.00 2.10 O ATOM 932 NE2 GLN A 50 4.586 -10.378 -0.275 1.00 1.79 N ATOM 0 H GLN A 50 2.844 -6.167 -1.483 1.00 0.59 H new ATOM 0 HA GLN A 50 4.554 -6.883 -3.542 1.00 0.66 H new ATOM 0 HB2 GLN A 50 3.174 -8.114 -1.311 1.00 0.74 H new ATOM 0 HB3 GLN A 50 3.176 -9.192 -2.693 1.00 0.74 H new ATOM 0 HG2 GLN A 50 5.498 -9.398 -2.721 1.00 0.87 H new ATOM 0 HG3 GLN A 50 5.763 -7.803 -2.046 1.00 0.87 H new ATOM 0 HE21 GLN A 50 3.940 -10.764 -0.963 1.00 1.79 H new ATOM 0 HE22 GLN A 50 4.667 -10.808 0.646 1.00 1.79 H new ATOM 941 N ASN A 51 1.390 -7.575 -4.214 1.00 0.55 N ATOM 942 CA ASN A 51 0.446 -7.875 -5.281 1.00 0.56 C ATOM 943 C ASN A 51 0.448 -6.767 -6.342 1.00 0.55 C ATOM 944 O ASN A 51 0.604 -7.023 -7.535 1.00 0.58 O ATOM 945 CB ASN A 51 -0.955 -8.092 -4.689 1.00 0.61 C ATOM 946 CG ASN A 51 -1.696 -9.207 -5.419 1.00 0.70 C ATOM 947 OD1 ASN A 51 -1.784 -9.210 -6.642 1.00 1.06 O ATOM 948 ND2 ASN A 51 -2.221 -10.172 -4.667 1.00 0.85 N ATOM 0 H ASN A 51 0.958 -7.494 -3.294 1.00 0.55 H new ATOM 0 HA ASN A 51 0.752 -8.795 -5.779 1.00 0.56 H new ATOM 0 HB2 ASN A 51 -0.871 -8.340 -3.631 1.00 0.61 H new ATOM 0 HB3 ASN A 51 -1.528 -7.167 -4.755 1.00 0.61 H new ATOM 0 HD21 ASN A 51 -2.717 -10.948 -5.106 1.00 0.85 H new ATOM 0 HD22 ASN A 51 -2.128 -10.135 -3.652 1.00 0.85 H new ATOM 955 N ARG A 52 0.255 -5.520 -5.908 1.00 0.52 N ATOM 956 CA ARG A 52 0.171 -4.375 -6.808 1.00 0.46 C ATOM 957 C ARG A 52 1.457 -4.259 -7.637 1.00 0.48 C ATOM 958 O ARG A 52 1.429 -4.038 -8.844 1.00 0.44 O ATOM 959 CB ARG A 52 -0.120 -3.099 -5.986 1.00 0.54 C ATOM 960 CG ARG A 52 -1.134 -2.151 -6.647 1.00 0.81 C ATOM 961 CD ARG A 52 -2.549 -2.728 -6.484 1.00 1.80 C ATOM 962 NE ARG A 52 -3.595 -1.891 -7.106 1.00 1.96 N ATOM 963 CZ ARG A 52 -4.795 -2.360 -7.495 1.00 3.13 C ATOM 964 NH1 ARG A 52 -5.137 -3.625 -7.214 1.00 4.37 N ATOM 965 NH2 ARG A 52 -5.658 -1.591 -8.162 1.00 3.58 N ATOM 0 H ARG A 52 0.153 -5.279 -4.922 1.00 0.52 H new ATOM 0 HA ARG A 52 -0.649 -4.510 -7.513 1.00 0.46 H new ATOM 0 HB2 ARG A 52 -0.494 -3.388 -5.004 1.00 0.54 H new ATOM 0 HB3 ARG A 52 0.814 -2.561 -5.825 1.00 0.54 H new ATOM 0 HG2 ARG A 52 -1.077 -1.163 -6.190 1.00 0.81 H new ATOM 0 HG3 ARG A 52 -0.899 -2.028 -7.704 1.00 0.81 H new ATOM 0 HD2 ARG A 52 -2.581 -3.724 -6.925 1.00 1.80 H new ATOM 0 HD3 ARG A 52 -2.768 -2.842 -5.422 1.00 1.80 H new ATOM 0 HE ARG A 52 -3.396 -0.901 -7.249 1.00 1.96 H new ATOM 0 HH11 ARG A 52 -4.489 -4.228 -6.707 1.00 4.37 H new ATOM 0 HH12 ARG A 52 -6.045 -3.985 -7.507 1.00 4.37 H new ATOM 0 HH21 ARG A 52 -5.413 -0.627 -8.387 1.00 3.58 H new ATOM 0 HH22 ARG A 52 -6.562 -1.968 -8.447 1.00 3.58 H new ATOM 979 N ARG A 53 2.600 -4.415 -6.966 1.00 0.62 N ATOM 980 CA ARG A 53 3.931 -4.304 -7.539 1.00 0.58 C ATOM 981 C ARG A 53 4.190 -5.453 -8.520 1.00 0.54 C ATOM 982 O ARG A 53 4.781 -5.236 -9.581 1.00 0.57 O ATOM 983 CB ARG A 53 4.975 -4.243 -6.413 1.00 0.85 C ATOM 984 CG ARG A 53 6.245 -3.521 -6.866 1.00 1.02 C ATOM 985 CD ARG A 53 6.293 -2.066 -6.369 1.00 1.76 C ATOM 986 NE ARG A 53 6.485 -1.964 -4.912 1.00 2.52 N ATOM 987 CZ ARG A 53 7.659 -2.125 -4.276 1.00 2.84 C ATOM 988 NH1 ARG A 53 8.747 -2.460 -4.980 1.00 2.48 N ATOM 989 NH2 ARG A 53 7.727 -1.967 -2.952 1.00 4.35 N ATOM 0 H ARG A 53 2.618 -4.631 -5.969 1.00 0.62 H new ATOM 0 HA ARG A 53 4.010 -3.380 -8.111 1.00 0.58 H new ATOM 0 HB2 ARG A 53 4.551 -3.730 -5.550 1.00 0.85 H new ATOM 0 HB3 ARG A 53 5.225 -5.254 -6.092 1.00 0.85 H new ATOM 0 HG2 ARG A 53 7.118 -4.059 -6.497 1.00 1.02 H new ATOM 0 HG3 ARG A 53 6.300 -3.534 -7.955 1.00 1.02 H new ATOM 0 HD2 ARG A 53 7.103 -1.541 -6.875 1.00 1.76 H new ATOM 0 HD3 ARG A 53 5.366 -1.563 -6.644 1.00 1.76 H new ATOM 0 HE ARG A 53 5.665 -1.755 -4.342 1.00 2.52 H new ATOM 0 HH11 ARG A 53 8.681 -2.591 -5.989 1.00 2.48 H new ATOM 0 HH12 ARG A 53 9.642 -2.584 -4.507 1.00 2.48 H new ATOM 0 HH21 ARG A 53 6.889 -1.724 -2.424 1.00 4.35 H new ATOM 0 HH22 ARG A 53 8.617 -2.089 -2.469 1.00 4.35 H new ATOM 1003 N MET A 54 3.720 -6.660 -8.180 1.00 0.58 N ATOM 1004 CA MET A 54 3.628 -7.775 -9.112 1.00 0.62 C ATOM 1005 C MET A 54 2.871 -7.322 -10.362 1.00 0.56 C ATOM 1006 O MET A 54 3.384 -7.451 -11.475 1.00 0.66 O ATOM 1007 CB MET A 54 2.997 -9.007 -8.427 1.00 0.78 C ATOM 1008 CG MET A 54 2.028 -9.812 -9.311 1.00 1.15 C ATOM 1009 SD MET A 54 1.540 -11.435 -8.676 1.00 1.60 S ATOM 1010 CE MET A 54 3.015 -12.390 -9.093 1.00 2.47 C ATOM 0 H MET A 54 3.392 -6.885 -7.241 1.00 0.58 H new ATOM 0 HA MET A 54 4.623 -8.088 -9.428 1.00 0.62 H new ATOM 0 HB2 MET A 54 3.796 -9.668 -8.093 1.00 0.78 H new ATOM 0 HB3 MET A 54 2.464 -8.676 -7.536 1.00 0.78 H new ATOM 0 HG2 MET A 54 1.127 -9.217 -9.464 1.00 1.15 H new ATOM 0 HG3 MET A 54 2.489 -9.950 -10.289 1.00 1.15 H new ATOM 0 HE1 MET A 54 2.883 -13.422 -8.769 1.00 2.47 H new ATOM 0 HE2 MET A 54 3.172 -12.365 -10.171 1.00 2.47 H new ATOM 0 HE3 MET A 54 3.881 -11.960 -8.590 1.00 2.47 H new ATOM 1020 N LYS A 55 1.656 -6.790 -10.186 1.00 0.51 N ATOM 1021 CA LYS A 55 0.840 -6.392 -11.323 1.00 0.63 C ATOM 1022 C LYS A 55 1.585 -5.357 -12.173 1.00 0.62 C ATOM 1023 O LYS A 55 1.687 -5.528 -13.381 1.00 0.75 O ATOM 1024 CB LYS A 55 -0.550 -5.898 -10.897 1.00 0.76 C ATOM 1025 CG LYS A 55 -1.550 -6.116 -12.047 1.00 1.16 C ATOM 1026 CD LYS A 55 -2.454 -7.332 -11.790 1.00 1.52 C ATOM 1027 CE LYS A 55 -3.204 -7.724 -13.074 1.00 2.50 C ATOM 1028 NZ LYS A 55 -4.097 -8.881 -12.877 1.00 3.22 N ATOM 0 H LYS A 55 1.226 -6.629 -9.275 1.00 0.51 H new ATOM 0 HA LYS A 55 0.667 -7.275 -11.938 1.00 0.63 H new ATOM 0 HB2 LYS A 55 -0.881 -6.434 -10.007 1.00 0.76 H new ATOM 0 HB3 LYS A 55 -0.507 -4.841 -10.635 1.00 0.76 H new ATOM 0 HG2 LYS A 55 -2.165 -5.224 -12.169 1.00 1.16 H new ATOM 0 HG3 LYS A 55 -1.006 -6.258 -12.981 1.00 1.16 H new ATOM 0 HD2 LYS A 55 -1.854 -8.172 -11.441 1.00 1.52 H new ATOM 0 HD3 LYS A 55 -3.169 -7.101 -11.000 1.00 1.52 H new ATOM 0 HE2 LYS A 55 -3.789 -6.873 -13.423 1.00 2.50 H new ATOM 0 HE3 LYS A 55 -2.481 -7.956 -13.856 1.00 2.50 H new ATOM 0 HZ1 LYS A 55 -4.578 -9.104 -13.771 1.00 3.22 H new ATOM 0 HZ2 LYS A 55 -3.538 -9.703 -12.570 1.00 3.22 H new ATOM 0 HZ3 LYS A 55 -4.805 -8.653 -12.150 1.00 3.22 H new ATOM 1042 N TRP A 56 2.200 -4.358 -11.532 1.00 0.53 N ATOM 1043 CA TRP A 56 3.111 -3.417 -12.170 1.00 0.59 C ATOM 1044 C TRP A 56 4.065 -4.095 -13.164 1.00 0.69 C ATOM 1045 O TRP A 56 3.983 -3.821 -14.357 1.00 0.85 O ATOM 1046 CB TRP A 56 3.866 -2.613 -11.103 1.00 0.69 C ATOM 1047 CG TRP A 56 4.051 -1.161 -11.410 1.00 0.88 C ATOM 1048 CD1 TRP A 56 3.062 -0.253 -11.526 1.00 1.00 C ATOM 1049 CD2 TRP A 56 5.287 -0.447 -11.724 1.00 1.03 C ATOM 1050 NE1 TRP A 56 3.609 0.986 -11.790 1.00 1.22 N ATOM 1051 CE2 TRP A 56 4.978 0.930 -11.919 1.00 1.24 C ATOM 1052 CE3 TRP A 56 6.632 -0.825 -11.923 1.00 1.08 C ATOM 1053 CZ2 TRP A 56 5.956 1.887 -12.225 1.00 1.44 C ATOM 1054 CZ3 TRP A 56 7.619 0.119 -12.270 1.00 1.29 C ATOM 1055 CH2 TRP A 56 7.289 1.479 -12.389 1.00 1.45 C ATOM 0 H TRP A 56 2.072 -4.182 -10.535 1.00 0.53 H new ATOM 0 HA TRP A 56 2.513 -2.727 -12.765 1.00 0.59 H new ATOM 0 HB2 TRP A 56 3.331 -2.702 -10.158 1.00 0.69 H new ATOM 0 HB3 TRP A 56 4.847 -3.065 -10.958 1.00 0.69 H new ATOM 0 HD1 TRP A 56 2.007 -0.462 -11.428 1.00 1.00 H new ATOM 0 HE1 TRP A 56 3.063 1.843 -11.879 1.00 1.22 H new ATOM 0 HE3 TRP A 56 6.911 -1.862 -11.807 1.00 1.08 H new ATOM 0 HZ2 TRP A 56 5.686 2.927 -12.333 1.00 1.44 H new ATOM 0 HZ3 TRP A 56 8.634 -0.205 -12.445 1.00 1.29 H new ATOM 0 HH2 TRP A 56 8.057 2.207 -12.606 1.00 1.45 H new