USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=9 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 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -106:sc= 1.29 USER MOD Single : A 12 GLN : amide:sc= -0.0256 X(o=-0.026,f=-0.42) USER MOD Single : A 13 THR OG1 : rot 78:sc= 1.08 USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0301) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 23 ASN : amide:sc= 0.0669 X(o=0.067,f=-0.3) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.036 USER MOD Single : A 36 HIS : no HD1:sc= -0.171 X(o=-0.17,f=0.00058) USER MOD Single : A 39 SER OG : rot 81:sc= 0.814 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.555 X(o=-0.56,f=-0.55) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.927 X(o=-0.93,f=-1.3) USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -166:sc=-0.00683 (180deg=-0.148) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -10.683 -2.386 1.499 1.00 1.13 N ATOM 172 CA THR A 9 -11.900 -1.678 1.117 1.00 1.22 C ATOM 173 C THR A 9 -11.556 -0.778 -0.071 1.00 1.07 C ATOM 174 O THR A 9 -10.381 -0.468 -0.275 1.00 0.87 O ATOM 175 CB THR A 9 -12.476 -0.939 2.347 1.00 1.31 C ATOM 176 OG1 THR A 9 -13.566 -1.682 2.850 1.00 2.99 O ATOM 177 CG2 THR A 9 -12.999 0.470 2.079 1.00 2.64 C ATOM 0 HA THR A 9 -12.694 -2.350 0.792 1.00 1.22 H new ATOM 0 HB THR A 9 -11.640 -0.847 3.040 1.00 1.31 H new ATOM 0 HG1 THR A 9 -13.940 -1.225 3.632 1.00 2.99 H new ATOM 0 HG21 THR A 9 -13.380 0.899 3.006 1.00 2.64 H new ATOM 0 HG22 THR A 9 -12.189 1.092 1.697 1.00 2.64 H new ATOM 0 HG23 THR A 9 -13.801 0.426 1.342 1.00 2.64 H new ATOM 185 N ARG A 10 -12.561 -0.377 -0.859 1.00 1.18 N ATOM 186 CA ARG A 10 -12.404 0.486 -2.028 1.00 1.05 C ATOM 187 C ARG A 10 -11.526 1.696 -1.703 1.00 0.86 C ATOM 188 O ARG A 10 -10.454 1.854 -2.277 1.00 0.75 O ATOM 189 CB ARG A 10 -13.792 0.910 -2.540 1.00 1.09 C ATOM 190 CG ARG A 10 -13.712 2.016 -3.604 1.00 1.53 C ATOM 191 CD ARG A 10 -15.080 2.309 -4.229 1.00 1.89 C ATOM 192 NE ARG A 10 -15.061 3.609 -4.923 1.00 2.69 N ATOM 193 CZ ARG A 10 -16.122 4.187 -5.509 1.00 3.97 C ATOM 194 NH1 ARG A 10 -17.270 3.511 -5.619 1.00 4.81 N ATOM 195 NH2 ARG A 10 -16.031 5.439 -5.973 1.00 4.79 N ATOM 0 H ARG A 10 -13.529 -0.653 -0.694 1.00 1.18 H new ATOM 0 HA ARG A 10 -11.897 -0.068 -2.819 1.00 1.05 H new ATOM 0 HB2 ARG A 10 -14.302 0.043 -2.959 1.00 1.09 H new ATOM 0 HB3 ARG A 10 -14.394 1.259 -1.701 1.00 1.09 H new ATOM 0 HG2 ARG A 10 -13.317 2.926 -3.152 1.00 1.53 H new ATOM 0 HG3 ARG A 10 -13.012 1.718 -4.385 1.00 1.53 H new ATOM 0 HD2 ARG A 10 -15.342 1.518 -4.932 1.00 1.89 H new ATOM 0 HD3 ARG A 10 -15.847 2.314 -3.454 1.00 1.89 H new ATOM 0 HE ARG A 10 -14.173 4.109 -4.961 1.00 2.69 H new ATOM 0 HH11 ARG A 10 -17.338 2.559 -5.258 1.00 4.81 H new ATOM 0 HH12 ARG A 10 -18.078 3.947 -6.064 1.00 4.81 H new ATOM 0 HH21 ARG A 10 -15.156 5.954 -5.882 1.00 4.79 H new ATOM 0 HH22 ARG A 10 -16.837 5.878 -6.418 1.00 4.79 H new ATOM 209 N TYR A 11 -11.992 2.552 -0.792 1.00 0.89 N ATOM 210 CA TYR A 11 -11.300 3.778 -0.400 1.00 0.83 C ATOM 211 C TYR A 11 -9.841 3.491 -0.024 1.00 0.69 C ATOM 212 O TYR A 11 -8.925 4.155 -0.498 1.00 0.57 O ATOM 213 CB TYR A 11 -12.076 4.422 0.758 1.00 0.95 C ATOM 214 CG TYR A 11 -11.416 5.651 1.355 1.00 0.93 C ATOM 215 CD1 TYR A 11 -11.698 6.931 0.841 1.00 2.06 C ATOM 216 CD2 TYR A 11 -10.511 5.511 2.424 1.00 1.45 C ATOM 217 CE1 TYR A 11 -11.059 8.060 1.382 1.00 2.06 C ATOM 218 CE2 TYR A 11 -9.839 6.635 2.929 1.00 1.49 C ATOM 219 CZ TYR A 11 -10.085 7.905 2.384 1.00 0.97 C ATOM 220 OH TYR A 11 -9.381 8.984 2.821 1.00 1.03 O ATOM 0 H TYR A 11 -12.874 2.410 -0.299 1.00 0.89 H new ATOM 0 HA TYR A 11 -11.268 4.474 -1.238 1.00 0.83 H new ATOM 0 HB2 TYR A 11 -13.070 4.695 0.404 1.00 0.95 H new ATOM 0 HB3 TYR A 11 -12.211 3.680 1.545 1.00 0.95 H new ATOM 0 HD1 TYR A 11 -12.404 7.045 0.032 1.00 2.06 H new ATOM 0 HD2 TYR A 11 -10.333 4.537 2.856 1.00 1.45 H new ATOM 0 HE1 TYR A 11 -11.316 9.047 1.028 1.00 2.06 H new ATOM 0 HE2 TYR A 11 -9.132 6.523 3.738 1.00 1.49 H new ATOM 0 HH TYR A 11 -8.467 8.943 2.469 1.00 1.03 H new ATOM 230 N GLN A 12 -9.632 2.478 0.817 1.00 0.73 N ATOM 231 CA GLN A 12 -8.321 2.054 1.272 1.00 0.60 C ATOM 232 C GLN A 12 -7.434 1.670 0.081 1.00 0.48 C ATOM 233 O GLN A 12 -6.290 2.106 -0.019 1.00 0.37 O ATOM 234 CB GLN A 12 -8.550 0.912 2.269 1.00 0.64 C ATOM 235 CG GLN A 12 -7.268 0.273 2.797 1.00 0.63 C ATOM 236 CD GLN A 12 -7.507 -0.313 4.184 1.00 1.01 C ATOM 237 OE1 GLN A 12 -6.831 0.040 5.141 1.00 2.13 O ATOM 238 NE2 GLN A 12 -8.507 -1.183 4.305 1.00 1.53 N ATOM 0 H GLN A 12 -10.392 1.920 1.206 1.00 0.73 H new ATOM 0 HA GLN A 12 -7.780 2.856 1.774 1.00 0.60 H new ATOM 0 HB2 GLN A 12 -9.127 1.292 3.112 1.00 0.64 H new ATOM 0 HB3 GLN A 12 -9.155 0.142 1.790 1.00 0.64 H new ATOM 0 HG2 GLN A 12 -6.935 -0.510 2.115 1.00 0.63 H new ATOM 0 HG3 GLN A 12 -6.473 1.017 2.840 1.00 0.63 H new ATOM 0 HE21 GLN A 12 -9.049 -1.454 3.485 1.00 1.53 H new ATOM 0 HE22 GLN A 12 -8.731 -1.579 5.218 1.00 1.53 H new ATOM 247 N THR A 13 -7.973 0.870 -0.840 1.00 0.56 N ATOM 248 CA THR A 13 -7.286 0.490 -2.067 1.00 0.55 C ATOM 249 C THR A 13 -6.957 1.735 -2.902 1.00 0.55 C ATOM 250 O THR A 13 -5.831 1.861 -3.367 1.00 0.52 O ATOM 251 CB THR A 13 -8.145 -0.533 -2.831 1.00 0.65 C ATOM 252 OG1 THR A 13 -8.488 -1.598 -1.963 1.00 0.88 O ATOM 253 CG2 THR A 13 -7.433 -1.137 -4.044 1.00 0.78 C ATOM 0 H THR A 13 -8.906 0.467 -0.751 1.00 0.56 H new ATOM 0 HA THR A 13 -6.333 0.014 -1.835 1.00 0.55 H new ATOM 0 HB THR A 13 -9.022 0.008 -3.187 1.00 0.65 H new ATOM 0 HG1 THR A 13 -9.216 -1.316 -1.371 1.00 0.88 H new ATOM 0 HG21 THR A 13 -8.095 -1.850 -4.537 1.00 0.78 H new ATOM 0 HG22 THR A 13 -7.169 -0.344 -4.743 1.00 0.78 H new ATOM 0 HG23 THR A 13 -6.528 -1.649 -3.717 1.00 0.78 H new ATOM 261 N LEU A 14 -7.906 2.663 -3.074 1.00 0.63 N ATOM 262 CA LEU A 14 -7.681 3.930 -3.766 1.00 0.65 C ATOM 263 C LEU A 14 -6.512 4.692 -3.144 1.00 0.51 C ATOM 264 O LEU A 14 -5.602 5.106 -3.858 1.00 0.50 O ATOM 265 CB LEU A 14 -8.944 4.808 -3.730 1.00 0.75 C ATOM 266 CG LEU A 14 -9.727 4.786 -5.049 1.00 0.92 C ATOM 267 CD1 LEU A 14 -10.715 3.617 -5.069 1.00 1.09 C ATOM 268 CD2 LEU A 14 -10.477 6.111 -5.205 1.00 0.96 C ATOM 0 H LEU A 14 -8.860 2.551 -2.732 1.00 0.63 H new ATOM 0 HA LEU A 14 -7.440 3.698 -4.803 1.00 0.65 H new ATOM 0 HB2 LEU A 14 -9.593 4.468 -2.923 1.00 0.75 H new ATOM 0 HB3 LEU A 14 -8.660 5.835 -3.500 1.00 0.75 H new ATOM 0 HG LEU A 14 -9.031 4.656 -5.878 1.00 0.92 H new ATOM 0 HD11 LEU A 14 -11.261 3.618 -6.012 1.00 1.09 H new ATOM 0 HD12 LEU A 14 -10.170 2.678 -4.966 1.00 1.09 H new ATOM 0 HD13 LEU A 14 -11.418 3.721 -4.243 1.00 1.09 H new ATOM 0 HD21 LEU A 14 -11.037 6.104 -6.140 1.00 0.96 H new ATOM 0 HD22 LEU A 14 -11.166 6.239 -4.371 1.00 0.96 H new ATOM 0 HD23 LEU A 14 -9.763 6.934 -5.215 1.00 0.96 H new ATOM 280 N GLU A 15 -6.533 4.891 -1.824 1.00 0.45 N ATOM 281 CA GLU A 15 -5.432 5.535 -1.126 1.00 0.37 C ATOM 282 C GLU A 15 -4.131 4.804 -1.452 1.00 0.33 C ATOM 283 O GLU A 15 -3.141 5.442 -1.807 1.00 0.36 O ATOM 284 CB GLU A 15 -5.699 5.553 0.381 1.00 0.48 C ATOM 285 CG GLU A 15 -6.863 6.503 0.716 1.00 0.61 C ATOM 286 CD GLU A 15 -6.387 7.892 1.145 1.00 1.39 C ATOM 287 OE1 GLU A 15 -5.486 8.452 0.472 1.00 2.97 O ATOM 288 OE2 GLU A 15 -6.936 8.376 2.160 1.00 2.16 O ATOM 0 H GLU A 15 -7.306 4.612 -1.220 1.00 0.45 H new ATOM 0 HA GLU A 15 -5.341 6.570 -1.457 1.00 0.37 H new ATOM 0 HB2 GLU A 15 -5.934 4.546 0.726 1.00 0.48 H new ATOM 0 HB3 GLU A 15 -4.801 5.870 0.911 1.00 0.48 H new ATOM 0 HG2 GLU A 15 -7.511 6.599 -0.155 1.00 0.61 H new ATOM 0 HG3 GLU A 15 -7.464 6.067 1.514 1.00 0.61 H new ATOM 295 N LEU A 16 -4.149 3.468 -1.372 1.00 0.32 N ATOM 296 CA LEU A 16 -2.936 2.682 -1.496 1.00 0.32 C ATOM 297 C LEU A 16 -2.411 2.812 -2.935 1.00 0.40 C ATOM 298 O LEU A 16 -1.208 2.911 -3.180 1.00 0.45 O ATOM 299 CB LEU A 16 -3.204 1.246 -1.031 1.00 0.32 C ATOM 300 CG LEU A 16 -2.978 0.960 0.466 1.00 0.35 C ATOM 301 CD1 LEU A 16 -3.640 -0.363 0.852 1.00 0.45 C ATOM 302 CD2 LEU A 16 -1.513 0.903 0.872 1.00 0.47 C ATOM 0 H LEU A 16 -4.995 2.918 -1.222 1.00 0.32 H new ATOM 0 HA LEU A 16 -2.142 3.050 -0.847 1.00 0.32 H new ATOM 0 HB2 LEU A 16 -4.236 0.994 -1.275 1.00 0.32 H new ATOM 0 HB3 LEU A 16 -2.567 0.575 -1.607 1.00 0.32 H new ATOM 0 HG LEU A 16 -3.427 1.800 0.996 1.00 0.35 H new ATOM 0 HD11 LEU A 16 -3.475 -0.557 1.912 1.00 0.45 H new ATOM 0 HD12 LEU A 16 -4.711 -0.305 0.656 1.00 0.45 H new ATOM 0 HD13 LEU A 16 -3.207 -1.172 0.264 1.00 0.45 H new ATOM 0 HD21 LEU A 16 -1.439 0.698 1.940 1.00 0.47 H new ATOM 0 HD22 LEU A 16 -1.012 0.112 0.315 1.00 0.47 H new ATOM 0 HD23 LEU A 16 -1.037 1.859 0.653 1.00 0.47 H new ATOM 314 N GLU A 17 -3.328 2.882 -3.901 1.00 0.47 N ATOM 315 CA GLU A 17 -3.039 3.209 -5.281 1.00 0.56 C ATOM 316 C GLU A 17 -2.420 4.606 -5.390 1.00 0.58 C ATOM 317 O GLU A 17 -1.365 4.740 -5.998 1.00 0.67 O ATOM 318 CB GLU A 17 -4.303 3.007 -6.134 1.00 0.62 C ATOM 319 CG GLU A 17 -4.349 1.553 -6.628 1.00 0.76 C ATOM 320 CD GLU A 17 -5.537 1.227 -7.519 1.00 1.41 C ATOM 321 OE1 GLU A 17 -6.227 2.178 -7.943 1.00 1.99 O ATOM 322 OE2 GLU A 17 -5.730 0.010 -7.742 1.00 2.65 O ATOM 0 H GLU A 17 -4.318 2.706 -3.731 1.00 0.47 H new ATOM 0 HA GLU A 17 -2.285 2.531 -5.681 1.00 0.56 H new ATOM 0 HB2 GLU A 17 -5.193 3.233 -5.547 1.00 0.62 H new ATOM 0 HB3 GLU A 17 -4.298 3.692 -6.982 1.00 0.62 H new ATOM 0 HG2 GLU A 17 -3.431 1.339 -7.175 1.00 0.76 H new ATOM 0 HG3 GLU A 17 -4.366 0.889 -5.764 1.00 0.76 H new ATOM 329 N LYS A 18 -3.015 5.637 -4.784 1.00 0.57 N ATOM 330 CA LYS A 18 -2.447 6.984 -4.762 1.00 0.66 C ATOM 331 C LYS A 18 -0.987 6.952 -4.295 1.00 0.62 C ATOM 332 O LYS A 18 -0.099 7.438 -4.995 1.00 0.64 O ATOM 333 CB LYS A 18 -3.343 7.926 -3.930 1.00 0.77 C ATOM 334 CG LYS A 18 -2.627 9.133 -3.301 1.00 1.39 C ATOM 335 CD LYS A 18 -3.673 10.028 -2.614 1.00 2.28 C ATOM 336 CE LYS A 18 -3.050 11.076 -1.683 1.00 3.78 C ATOM 337 NZ LYS A 18 -2.493 10.460 -0.460 1.00 5.40 N ATOM 0 H LYS A 18 -3.906 5.559 -4.294 1.00 0.57 H new ATOM 0 HA LYS A 18 -2.427 7.389 -5.774 1.00 0.66 H new ATOM 0 HB2 LYS A 18 -4.146 8.294 -4.569 1.00 0.77 H new ATOM 0 HB3 LYS A 18 -3.809 7.346 -3.133 1.00 0.77 H new ATOM 0 HG2 LYS A 18 -1.885 8.796 -2.577 1.00 1.39 H new ATOM 0 HG3 LYS A 18 -2.093 9.696 -4.067 1.00 1.39 H new ATOM 0 HD2 LYS A 18 -4.266 10.534 -3.376 1.00 2.28 H new ATOM 0 HD3 LYS A 18 -4.357 9.403 -2.041 1.00 2.28 H new ATOM 0 HE2 LYS A 18 -2.261 11.610 -2.213 1.00 3.78 H new ATOM 0 HE3 LYS A 18 -3.805 11.813 -1.408 1.00 3.78 H new ATOM 0 HZ1 LYS A 18 -2.188 11.207 0.197 1.00 5.40 H new ATOM 0 HZ2 LYS A 18 -3.221 9.874 -0.004 1.00 5.40 H new ATOM 0 HZ3 LYS A 18 -1.677 9.866 -0.711 1.00 5.40 H new ATOM 351 N GLU A 19 -0.716 6.400 -3.110 1.00 0.62 N ATOM 352 CA GLU A 19 0.653 6.359 -2.601 1.00 0.63 C ATOM 353 C GLU A 19 1.586 5.526 -3.501 1.00 0.63 C ATOM 354 O GLU A 19 2.772 5.833 -3.609 1.00 0.83 O ATOM 355 CB GLU A 19 0.718 5.921 -1.140 1.00 0.78 C ATOM 356 CG GLU A 19 0.031 4.585 -0.963 1.00 1.97 C ATOM 357 CD GLU A 19 -0.020 4.173 0.484 1.00 2.57 C ATOM 358 OE1 GLU A 19 0.944 3.507 0.910 1.00 3.38 O ATOM 359 OE2 GLU A 19 -1.032 4.521 1.120 1.00 3.21 O ATOM 0 H GLU A 19 -1.415 5.982 -2.495 1.00 0.62 H new ATOM 0 HA GLU A 19 1.023 7.384 -2.633 1.00 0.63 H new ATOM 0 HB2 GLU A 19 1.758 5.848 -0.821 1.00 0.78 H new ATOM 0 HB3 GLU A 19 0.242 6.670 -0.507 1.00 0.78 H new ATOM 0 HG2 GLU A 19 -0.982 4.641 -1.361 1.00 1.97 H new ATOM 0 HG3 GLU A 19 0.559 3.825 -1.539 1.00 1.97 H new ATOM 366 N PHE A 20 1.078 4.486 -4.162 1.00 0.53 N ATOM 367 CA PHE A 20 1.871 3.669 -5.081 1.00 0.55 C ATOM 368 C PHE A 20 2.156 4.398 -6.407 1.00 0.53 C ATOM 369 O PHE A 20 3.253 4.309 -6.961 1.00 0.54 O ATOM 370 CB PHE A 20 1.148 2.337 -5.274 1.00 0.61 C ATOM 371 CG PHE A 20 1.917 1.297 -6.061 1.00 0.78 C ATOM 372 CD1 PHE A 20 3.243 0.969 -5.724 1.00 1.95 C ATOM 373 CD2 PHE A 20 1.271 0.597 -7.090 1.00 1.40 C ATOM 374 CE1 PHE A 20 3.933 -0.014 -6.450 1.00 2.05 C ATOM 375 CE2 PHE A 20 1.916 -0.480 -7.712 1.00 1.55 C ATOM 376 CZ PHE A 20 3.273 -0.740 -7.457 1.00 1.20 C ATOM 0 H PHE A 20 0.107 4.186 -4.076 1.00 0.53 H new ATOM 0 HA PHE A 20 2.856 3.479 -4.655 1.00 0.55 H new ATOM 0 HB2 PHE A 20 0.910 1.925 -4.293 1.00 0.61 H new ATOM 0 HB3 PHE A 20 0.201 2.525 -5.779 1.00 0.61 H new ATOM 0 HD1 PHE A 20 3.731 1.475 -4.904 1.00 1.95 H new ATOM 0 HD2 PHE A 20 0.279 0.887 -7.402 1.00 1.40 H new ATOM 0 HE1 PHE A 20 4.972 -0.213 -6.235 1.00 2.05 H new ATOM 0 HE2 PHE A 20 1.367 -1.114 -8.392 1.00 1.55 H new ATOM 0 HZ PHE A 20 3.803 -1.488 -8.028 1.00 1.20 H new ATOM 386 N HIS A 21 1.191 5.175 -6.902 1.00 0.59 N ATOM 387 CA HIS A 21 1.420 6.124 -7.983 1.00 0.73 C ATOM 388 C HIS A 21 2.319 7.269 -7.497 1.00 0.76 C ATOM 389 O HIS A 21 3.015 7.880 -8.305 1.00 0.91 O ATOM 390 CB HIS A 21 0.090 6.614 -8.571 1.00 0.80 C ATOM 391 CG HIS A 21 -0.580 5.584 -9.452 1.00 1.66 C ATOM 392 ND1 HIS A 21 -0.127 5.149 -10.680 1.00 2.67 N ATOM 393 CD2 HIS A 21 -1.751 4.921 -9.190 1.00 3.14 C ATOM 394 CE1 HIS A 21 -1.000 4.238 -11.136 1.00 4.07 C ATOM 395 NE2 HIS A 21 -2.006 4.062 -10.263 1.00 4.49 N ATOM 0 H HIS A 21 0.230 5.161 -6.562 1.00 0.59 H new ATOM 0 HA HIS A 21 1.948 5.626 -8.796 1.00 0.73 H new ATOM 0 HB2 HIS A 21 -0.584 6.882 -7.757 1.00 0.80 H new ATOM 0 HB3 HIS A 21 0.267 7.520 -9.150 1.00 0.80 H new ATOM 0 HD2 HIS A 21 -2.367 5.041 -8.311 1.00 3.14 H new ATOM 0 HE1 HIS A 21 -0.907 3.717 -12.077 1.00 4.07 H new ATOM 0 HE2 HIS A 21 -2.798 3.428 -10.363 1.00 4.49 H new ATOM 403 N PHE A 22 2.405 7.494 -6.178 1.00 0.74 N ATOM 404 CA PHE A 22 3.327 8.484 -5.630 1.00 0.86 C ATOM 405 C PHE A 22 4.728 7.897 -5.554 1.00 0.78 C ATOM 406 O PHE A 22 5.711 8.611 -5.747 1.00 1.07 O ATOM 407 CB PHE A 22 2.878 8.970 -4.251 1.00 1.03 C ATOM 408 CG PHE A 22 3.982 9.613 -3.442 1.00 1.16 C ATOM 409 CD1 PHE A 22 4.456 10.868 -3.869 1.00 1.73 C ATOM 410 CD2 PHE A 22 4.644 8.928 -2.411 1.00 2.84 C ATOM 411 CE1 PHE A 22 5.595 11.433 -3.279 1.00 1.88 C ATOM 412 CE2 PHE A 22 5.761 9.515 -1.787 1.00 3.00 C ATOM 413 CZ PHE A 22 6.243 10.762 -2.228 1.00 1.70 C ATOM 0 H PHE A 22 1.848 7.004 -5.478 1.00 0.74 H new ATOM 0 HA PHE A 22 3.332 9.347 -6.296 1.00 0.86 H new ATOM 0 HB2 PHE A 22 2.066 9.687 -4.375 1.00 1.03 H new ATOM 0 HB3 PHE A 22 2.475 8.126 -3.692 1.00 1.03 H new ATOM 0 HD1 PHE A 22 3.939 11.398 -4.655 1.00 1.73 H new ATOM 0 HD2 PHE A 22 4.298 7.954 -2.098 1.00 2.84 H new ATOM 0 HE1 PHE A 22 5.973 12.381 -3.631 1.00 1.88 H new ATOM 0 HE2 PHE A 22 6.249 9.008 -0.968 1.00 3.00 H new ATOM 0 HZ PHE A 22 7.110 11.203 -1.759 1.00 1.70 H new ATOM 423 N ASN A 23 4.842 6.601 -5.286 1.00 0.74 N ATOM 424 CA ASN A 23 6.139 5.977 -5.207 1.00 0.93 C ATOM 425 C ASN A 23 6.016 4.494 -5.467 1.00 0.94 C ATOM 426 O ASN A 23 5.108 3.851 -4.953 1.00 0.96 O ATOM 427 CB ASN A 23 6.722 6.196 -3.807 1.00 1.25 C ATOM 428 CG ASN A 23 8.057 6.913 -3.878 1.00 2.56 C ATOM 429 OD1 ASN A 23 9.108 6.279 -3.893 1.00 3.80 O ATOM 430 ND2 ASN A 23 8.014 8.238 -3.955 1.00 3.01 N ATOM 0 H ASN A 23 4.054 5.974 -5.122 1.00 0.74 H new ATOM 0 HA ASN A 23 6.795 6.420 -5.957 1.00 0.93 H new ATOM 0 HB2 ASN A 23 6.024 6.779 -3.206 1.00 1.25 H new ATOM 0 HB3 ASN A 23 6.848 5.235 -3.308 1.00 1.25 H new ATOM 0 HD21 ASN A 23 8.879 8.773 -4.031 1.00 3.01 H new ATOM 0 HD22 ASN A 23 7.116 8.721 -3.939 1.00 3.01 H new ATOM 437 N ARG A 24 7.057 3.919 -6.061 1.00 0.98 N ATOM 438 CA ARG A 24 7.173 2.477 -6.085 1.00 0.98 C ATOM 439 C ARG A 24 7.702 1.888 -4.767 1.00 0.85 C ATOM 440 O ARG A 24 7.282 0.766 -4.469 1.00 0.97 O ATOM 441 CB ARG A 24 7.969 2.014 -7.312 1.00 1.17 C ATOM 442 CG ARG A 24 7.112 1.210 -8.304 1.00 1.85 C ATOM 443 CD ARG A 24 5.809 1.866 -8.816 1.00 1.65 C ATOM 444 NE ARG A 24 5.876 3.317 -9.054 1.00 2.29 N ATOM 445 CZ ARG A 24 6.662 3.940 -9.946 1.00 3.44 C ATOM 446 NH1 ARG A 24 7.512 3.228 -10.693 1.00 4.04 N ATOM 447 NH2 ARG A 24 6.603 5.269 -10.083 1.00 4.98 N ATOM 0 H ARG A 24 7.815 4.423 -6.522 1.00 0.98 H new ATOM 0 HA ARG A 24 6.164 2.075 -6.180 1.00 0.98 H new ATOM 0 HB2 ARG A 24 8.386 2.884 -7.820 1.00 1.17 H new ATOM 0 HB3 ARG A 24 8.810 1.402 -6.985 1.00 1.17 H new ATOM 0 HG2 ARG A 24 7.732 0.973 -9.169 1.00 1.85 H new ATOM 0 HG3 ARG A 24 6.849 0.264 -7.831 1.00 1.85 H new ATOM 0 HD2 ARG A 24 5.519 1.377 -9.746 1.00 1.65 H new ATOM 0 HD3 ARG A 24 5.017 1.671 -8.093 1.00 1.65 H new ATOM 0 HE ARG A 24 5.266 3.906 -8.486 1.00 2.29 H new ATOM 0 HH11 ARG A 24 7.561 2.215 -10.584 1.00 4.04 H new ATOM 0 HH12 ARG A 24 8.111 3.698 -11.372 1.00 4.04 H new ATOM 0 HH21 ARG A 24 5.959 5.813 -9.509 1.00 4.98 H new ATOM 0 HH22 ARG A 24 7.202 5.739 -10.762 1.00 4.98 H new ATOM 461 N TYR A 25 8.514 2.580 -3.940 1.00 0.95 N ATOM 462 CA TYR A 25 8.927 2.023 -2.637 1.00 0.83 C ATOM 463 C TYR A 25 8.435 2.902 -1.486 1.00 0.72 C ATOM 464 O TYR A 25 8.194 4.092 -1.660 1.00 0.78 O ATOM 465 CB TYR A 25 10.451 1.792 -2.552 1.00 1.14 C ATOM 466 CG TYR A 25 10.969 0.424 -2.991 1.00 1.36 C ATOM 467 CD1 TYR A 25 10.402 -0.211 -4.114 1.00 2.19 C ATOM 468 CD2 TYR A 25 12.225 -0.021 -2.532 1.00 2.41 C ATOM 469 CE1 TYR A 25 11.042 -1.285 -4.747 1.00 2.27 C ATOM 470 CE2 TYR A 25 12.882 -1.086 -3.179 1.00 2.49 C ATOM 471 CZ TYR A 25 12.292 -1.710 -4.293 1.00 1.62 C ATOM 472 OH TYR A 25 12.932 -2.715 -4.954 1.00 1.81 O ATOM 0 H TYR A 25 8.889 3.506 -4.146 1.00 0.95 H new ATOM 0 HA TYR A 25 8.456 1.044 -2.545 1.00 0.83 H new ATOM 0 HB2 TYR A 25 10.943 2.552 -3.159 1.00 1.14 H new ATOM 0 HB3 TYR A 25 10.762 1.957 -1.520 1.00 1.14 H new ATOM 0 HD1 TYR A 25 9.454 0.138 -4.495 1.00 2.19 H new ATOM 0 HD2 TYR A 25 12.686 0.457 -1.680 1.00 2.41 H new ATOM 0 HE1 TYR A 25 10.571 -1.782 -5.582 1.00 2.27 H new ATOM 0 HE2 TYR A 25 13.842 -1.425 -2.818 1.00 2.49 H new ATOM 0 HH TYR A 25 13.791 -2.897 -4.519 1.00 1.81 H new ATOM 482 N LEU A 26 8.292 2.294 -0.302 1.00 0.66 N ATOM 483 CA LEU A 26 7.930 2.956 0.943 1.00 0.61 C ATOM 484 C LEU A 26 8.821 2.416 2.053 1.00 0.64 C ATOM 485 O LEU A 26 9.240 1.255 2.014 1.00 0.83 O ATOM 486 CB LEU A 26 6.482 2.646 1.334 1.00 0.65 C ATOM 487 CG LEU A 26 5.401 3.270 0.454 1.00 0.74 C ATOM 488 CD1 LEU A 26 4.060 2.814 1.030 1.00 0.86 C ATOM 489 CD2 LEU A 26 5.440 4.801 0.440 1.00 0.89 C ATOM 0 H LEU A 26 8.432 1.290 -0.188 1.00 0.66 H new ATOM 0 HA LEU A 26 8.048 4.031 0.806 1.00 0.61 H new ATOM 0 HB2 LEU A 26 6.349 1.564 1.327 1.00 0.65 H new ATOM 0 HB3 LEU A 26 6.324 2.980 2.360 1.00 0.65 H new ATOM 0 HG LEU A 26 5.558 2.950 -0.576 1.00 0.74 H new ATOM 0 HD11 LEU A 26 3.248 3.233 0.436 1.00 0.86 H new ATOM 0 HD12 LEU A 26 4.004 1.726 1.004 1.00 0.86 H new ATOM 0 HD13 LEU A 26 3.971 3.158 2.061 1.00 0.86 H new ATOM 0 HD21 LEU A 26 4.646 5.179 -0.204 1.00 0.89 H new ATOM 0 HD22 LEU A 26 5.296 5.178 1.453 1.00 0.89 H new ATOM 0 HD23 LEU A 26 6.405 5.137 0.061 1.00 0.89 H new ATOM 501 N THR A 27 9.048 3.237 3.071 1.00 0.66 N ATOM 502 CA THR A 27 9.830 2.908 4.242 1.00 0.79 C ATOM 503 C THR A 27 8.887 2.475 5.366 1.00 0.77 C ATOM 504 O THR A 27 7.684 2.735 5.301 1.00 0.65 O ATOM 505 CB THR A 27 10.610 4.173 4.612 1.00 0.91 C ATOM 506 OG1 THR A 27 9.689 5.233 4.801 1.00 1.14 O ATOM 507 CG2 THR A 27 11.579 4.542 3.481 1.00 0.87 C ATOM 0 H THR A 27 8.675 4.186 3.098 1.00 0.66 H new ATOM 0 HA THR A 27 10.522 2.085 4.064 1.00 0.79 H new ATOM 0 HB THR A 27 11.180 3.997 5.525 1.00 0.91 H new ATOM 0 HG1 THR A 27 10.175 6.050 5.040 1.00 1.14 H new ATOM 0 HG21 THR A 27 12.129 5.443 3.753 1.00 0.87 H new ATOM 0 HG22 THR A 27 12.280 3.723 3.321 1.00 0.87 H new ATOM 0 HG23 THR A 27 11.017 4.723 2.565 1.00 0.87 H new ATOM 515 N ARG A 28 9.433 1.835 6.410 1.00 0.93 N ATOM 516 CA ARG A 28 8.692 1.492 7.621 1.00 0.92 C ATOM 517 C ARG A 28 7.855 2.688 8.078 1.00 0.75 C ATOM 518 O ARG A 28 6.683 2.536 8.398 1.00 0.69 O ATOM 519 CB ARG A 28 9.669 1.072 8.735 1.00 1.09 C ATOM 520 CG ARG A 28 8.942 0.681 10.035 1.00 1.24 C ATOM 521 CD ARG A 28 9.901 0.663 11.235 1.00 1.30 C ATOM 522 NE ARG A 28 9.178 0.691 12.521 1.00 2.68 N ATOM 523 CZ ARG A 28 8.636 1.785 13.084 1.00 3.69 C ATOM 524 NH1 ARG A 28 8.606 2.938 12.404 1.00 3.99 N ATOM 525 NH2 ARG A 28 8.127 1.728 14.320 1.00 5.18 N ATOM 0 H ARG A 28 10.409 1.541 6.433 1.00 0.93 H new ATOM 0 HA ARG A 28 8.025 0.657 7.405 1.00 0.92 H new ATOM 0 HB2 ARG A 28 10.269 0.230 8.390 1.00 1.09 H new ATOM 0 HB3 ARG A 28 10.358 1.892 8.939 1.00 1.09 H new ATOM 0 HG2 ARG A 28 8.132 1.385 10.226 1.00 1.24 H new ATOM 0 HG3 ARG A 28 8.487 -0.303 9.917 1.00 1.24 H new ATOM 0 HD2 ARG A 28 10.523 -0.231 11.188 1.00 1.30 H new ATOM 0 HD3 ARG A 28 10.571 1.521 11.177 1.00 1.30 H new ATOM 0 HE ARG A 28 9.082 -0.191 13.024 1.00 2.68 H new ATOM 0 HH11 ARG A 28 8.994 2.985 11.462 1.00 3.99 H new ATOM 0 HH12 ARG A 28 8.195 3.770 12.828 1.00 3.99 H new ATOM 0 HH21 ARG A 28 8.149 0.851 14.841 1.00 5.18 H new ATOM 0 HH22 ARG A 28 7.717 2.561 14.742 1.00 5.18 H new ATOM 539 N ARG A 29 8.478 3.868 8.135 1.00 0.81 N ATOM 540 CA ARG A 29 7.861 5.083 8.646 1.00 0.79 C ATOM 541 C ARG A 29 6.553 5.373 7.903 1.00 0.74 C ATOM 542 O ARG A 29 5.491 5.473 8.517 1.00 0.68 O ATOM 543 CB ARG A 29 8.874 6.238 8.533 1.00 1.07 C ATOM 544 CG ARG A 29 8.673 7.325 9.602 1.00 1.16 C ATOM 545 CD ARG A 29 9.960 7.525 10.417 1.00 2.20 C ATOM 546 NE ARG A 29 11.061 8.016 9.568 1.00 3.82 N ATOM 547 CZ ARG A 29 12.371 7.963 9.869 1.00 5.32 C ATOM 548 NH1 ARG A 29 12.772 7.457 11.040 1.00 5.72 N ATOM 549 NH2 ARG A 29 13.276 8.412 8.991 1.00 6.98 N ATOM 0 H ARG A 29 9.439 4.002 7.821 1.00 0.81 H new ATOM 0 HA ARG A 29 7.598 4.963 9.697 1.00 0.79 H new ATOM 0 HB2 ARG A 29 9.884 5.837 8.617 1.00 1.07 H new ATOM 0 HB3 ARG A 29 8.792 6.690 7.544 1.00 1.07 H new ATOM 0 HG2 ARG A 29 8.388 8.263 9.126 1.00 1.16 H new ATOM 0 HG3 ARG A 29 7.856 7.043 10.266 1.00 1.16 H new ATOM 0 HD2 ARG A 29 9.776 8.235 11.224 1.00 2.20 H new ATOM 0 HD3 ARG A 29 10.249 6.582 10.882 1.00 2.20 H new ATOM 0 HE ARG A 29 10.807 8.433 8.673 1.00 3.82 H new ATOM 0 HH11 ARG A 29 12.084 7.110 11.708 1.00 5.72 H new ATOM 0 HH12 ARG A 29 13.766 7.418 11.265 1.00 5.72 H new ATOM 0 HH21 ARG A 29 12.972 8.794 8.095 1.00 6.98 H new ATOM 0 HH22 ARG A 29 14.270 8.373 9.218 1.00 6.98 H new ATOM 563 N ARG A 30 6.634 5.466 6.572 1.00 0.80 N ATOM 564 CA ARG A 30 5.469 5.714 5.732 1.00 0.78 C ATOM 565 C ARG A 30 4.434 4.608 5.921 1.00 0.72 C ATOM 566 O ARG A 30 3.241 4.864 6.070 1.00 0.76 O ATOM 567 CB ARG A 30 5.894 5.800 4.254 1.00 0.88 C ATOM 568 CG ARG A 30 5.693 7.214 3.701 1.00 0.73 C ATOM 569 CD ARG A 30 4.200 7.558 3.616 1.00 1.18 C ATOM 570 NE ARG A 30 3.665 7.470 2.248 1.00 1.68 N ATOM 571 CZ ARG A 30 3.562 8.503 1.395 1.00 2.27 C ATOM 572 NH1 ARG A 30 3.971 9.727 1.749 1.00 2.73 N ATOM 573 NH2 ARG A 30 3.060 8.307 0.173 1.00 3.06 N ATOM 0 H ARG A 30 7.507 5.371 6.053 1.00 0.80 H new ATOM 0 HA ARG A 30 5.020 6.663 6.025 1.00 0.78 H new ATOM 0 HB2 ARG A 30 6.941 5.514 4.157 1.00 0.88 H new ATOM 0 HB3 ARG A 30 5.314 5.090 3.664 1.00 0.88 H new ATOM 0 HG2 ARG A 30 6.201 7.935 4.341 1.00 0.73 H new ATOM 0 HG3 ARG A 30 6.145 7.291 2.712 1.00 0.73 H new ATOM 0 HD2 ARG A 30 3.640 6.883 4.263 1.00 1.18 H new ATOM 0 HD3 ARG A 30 4.043 8.567 3.997 1.00 1.18 H new ATOM 0 HE ARG A 30 3.349 6.556 1.923 1.00 1.68 H new ATOM 0 HH11 ARG A 30 4.367 9.884 2.676 1.00 2.73 H new ATOM 0 HH12 ARG A 30 3.887 10.503 1.092 1.00 2.73 H new ATOM 0 HH21 ARG A 30 2.756 7.375 -0.110 1.00 3.06 H new ATOM 0 HH22 ARG A 30 2.980 9.089 -0.477 1.00 3.06 H new ATOM 587 N ARG A 31 4.905 3.363 5.888 1.00 0.63 N ATOM 588 CA ARG A 31 4.048 2.200 6.014 1.00 0.59 C ATOM 589 C ARG A 31 3.252 2.268 7.325 1.00 0.59 C ATOM 590 O ARG A 31 2.051 2.022 7.328 1.00 0.60 O ATOM 591 CB ARG A 31 4.926 0.943 5.915 1.00 0.52 C ATOM 592 CG ARG A 31 4.190 -0.142 5.140 1.00 0.56 C ATOM 593 CD ARG A 31 5.071 -1.365 4.886 1.00 0.64 C ATOM 594 NE ARG A 31 6.254 -1.016 4.080 1.00 1.44 N ATOM 595 CZ ARG A 31 6.288 -0.924 2.739 1.00 3.13 C ATOM 596 NH1 ARG A 31 5.169 -1.089 2.028 1.00 4.50 N ATOM 597 NH2 ARG A 31 7.432 -0.661 2.100 1.00 4.03 N ATOM 0 H ARG A 31 5.893 3.139 5.773 1.00 0.63 H new ATOM 0 HA ARG A 31 3.312 2.168 5.211 1.00 0.59 H new ATOM 0 HB2 ARG A 31 5.866 1.183 5.418 1.00 0.52 H new ATOM 0 HB3 ARG A 31 5.176 0.583 6.913 1.00 0.52 H new ATOM 0 HG2 ARG A 31 3.302 -0.444 5.695 1.00 0.56 H new ATOM 0 HG3 ARG A 31 3.848 0.262 4.187 1.00 0.56 H new ATOM 0 HD2 ARG A 31 5.390 -1.790 5.838 1.00 0.64 H new ATOM 0 HD3 ARG A 31 4.492 -2.132 4.372 1.00 0.64 H new ATOM 0 HE ARG A 31 7.122 -0.828 4.582 1.00 1.44 H new ATOM 0 HH11 ARG A 31 4.288 -1.285 2.502 1.00 4.50 H new ATOM 0 HH12 ARG A 31 5.196 -1.019 1.011 1.00 4.50 H new ATOM 0 HH21 ARG A 31 8.293 -0.527 2.630 1.00 4.03 H new ATOM 0 HH22 ARG A 31 7.444 -0.594 1.082 1.00 4.03 H new ATOM 611 N ILE A 32 3.912 2.628 8.429 1.00 0.61 N ATOM 612 CA ILE A 32 3.275 2.862 9.720 1.00 0.61 C ATOM 613 C ILE A 32 2.273 4.012 9.628 1.00 0.61 C ATOM 614 O ILE A 32 1.154 3.890 10.128 1.00 0.60 O ATOM 615 CB ILE A 32 4.335 3.077 10.821 1.00 0.65 C ATOM 616 CG1 ILE A 32 4.902 1.698 11.233 1.00 0.64 C ATOM 617 CG2 ILE A 32 3.779 3.896 12.003 1.00 0.76 C ATOM 618 CD1 ILE A 32 5.145 1.537 12.732 1.00 2.12 C ATOM 0 H ILE A 32 4.922 2.767 8.447 1.00 0.61 H new ATOM 0 HA ILE A 32 2.708 1.975 10.001 1.00 0.61 H new ATOM 0 HB ILE A 32 5.157 3.680 10.435 1.00 0.65 H new ATOM 0 HG12 ILE A 32 4.211 0.922 10.904 1.00 0.64 H new ATOM 0 HG13 ILE A 32 5.841 1.533 10.705 1.00 0.64 H new ATOM 0 HG21 ILE A 32 4.557 4.024 12.755 1.00 0.76 H new ATOM 0 HG22 ILE A 32 3.454 4.874 11.647 1.00 0.76 H new ATOM 0 HG23 ILE A 32 2.932 3.370 12.443 1.00 0.76 H new ATOM 0 HD11 ILE A 32 5.542 0.542 12.931 1.00 2.12 H new ATOM 0 HD12 ILE A 32 5.861 2.287 13.067 1.00 2.12 H new ATOM 0 HD13 ILE A 32 4.205 1.667 13.269 1.00 2.12 H new ATOM 630 N GLU A 33 2.667 5.130 9.015 1.00 0.63 N ATOM 631 CA GLU A 33 1.756 6.258 8.846 1.00 0.70 C ATOM 632 C GLU A 33 0.447 5.773 8.220 1.00 0.68 C ATOM 633 O GLU A 33 -0.631 5.951 8.780 1.00 0.68 O ATOM 634 CB GLU A 33 2.432 7.447 8.132 1.00 0.86 C ATOM 635 CG GLU A 33 1.827 7.863 6.778 1.00 1.03 C ATOM 636 CD GLU A 33 2.603 8.976 6.086 1.00 1.32 C ATOM 637 OE1 GLU A 33 3.764 9.212 6.484 1.00 2.07 O ATOM 638 OE2 GLU A 33 2.059 9.518 5.098 1.00 2.03 O ATOM 0 H GLU A 33 3.601 5.276 8.632 1.00 0.63 H new ATOM 0 HA GLU A 33 1.490 6.669 9.820 1.00 0.70 H new ATOM 0 HB2 GLU A 33 2.402 8.308 8.799 1.00 0.86 H new ATOM 0 HB3 GLU A 33 3.482 7.200 7.976 1.00 0.86 H new ATOM 0 HG2 GLU A 33 1.791 6.993 6.122 1.00 1.03 H new ATOM 0 HG3 GLU A 33 0.798 8.189 6.933 1.00 1.03 H new ATOM 645 N ILE A 34 0.531 5.069 7.096 1.00 0.72 N ATOM 646 CA ILE A 34 -0.661 4.517 6.483 1.00 0.80 C ATOM 647 C ILE A 34 -1.295 3.438 7.368 1.00 0.72 C ATOM 648 O ILE A 34 -2.517 3.353 7.431 1.00 0.82 O ATOM 649 CB ILE A 34 -0.341 4.083 5.047 1.00 0.95 C ATOM 650 CG1 ILE A 34 -0.418 5.298 4.105 1.00 0.96 C ATOM 651 CG2 ILE A 34 -1.332 3.044 4.541 1.00 2.49 C ATOM 652 CD1 ILE A 34 0.909 5.500 3.376 1.00 2.23 C ATOM 0 H ILE A 34 1.401 4.872 6.601 1.00 0.72 H new ATOM 0 HA ILE A 34 -1.437 5.279 6.402 1.00 0.80 H new ATOM 0 HB ILE A 34 0.661 3.654 5.056 1.00 0.95 H new ATOM 0 HG12 ILE A 34 -1.219 5.152 3.380 1.00 0.96 H new ATOM 0 HG13 ILE A 34 -0.665 6.193 4.677 1.00 0.96 H new ATOM 0 HG21 ILE A 34 -1.073 2.761 3.521 1.00 2.49 H new ATOM 0 HG22 ILE A 34 -1.295 2.163 5.182 1.00 2.49 H new ATOM 0 HG23 ILE A 34 -2.338 3.463 4.557 1.00 2.49 H new ATOM 0 HD11 ILE A 34 0.833 6.364 2.715 1.00 2.23 H new ATOM 0 HD12 ILE A 34 1.702 5.669 4.104 1.00 2.23 H new ATOM 0 HD13 ILE A 34 1.140 4.612 2.787 1.00 2.23 H new ATOM 664 N ALA A 35 -0.508 2.628 8.078 1.00 0.60 N ATOM 665 CA ALA A 35 -1.061 1.603 8.956 1.00 0.60 C ATOM 666 C ALA A 35 -2.064 2.234 9.924 1.00 0.65 C ATOM 667 O ALA A 35 -3.208 1.782 10.011 1.00 0.70 O ATOM 668 CB ALA A 35 0.054 0.866 9.709 1.00 0.56 C ATOM 0 H ALA A 35 0.511 2.664 8.061 1.00 0.60 H new ATOM 0 HA ALA A 35 -1.585 0.865 8.349 1.00 0.60 H new ATOM 0 HB1 ALA A 35 -0.385 0.107 10.357 1.00 0.56 H new ATOM 0 HB2 ALA A 35 0.723 0.389 8.993 1.00 0.56 H new ATOM 0 HB3 ALA A 35 0.617 1.578 10.313 1.00 0.56 H new ATOM 674 N HIS A 36 -1.633 3.302 10.610 1.00 0.69 N ATOM 675 CA HIS A 36 -2.399 3.934 11.679 1.00 0.80 C ATOM 676 C HIS A 36 -3.436 4.912 11.120 1.00 0.70 C ATOM 677 O HIS A 36 -4.492 5.100 11.718 1.00 0.77 O ATOM 678 CB HIS A 36 -1.450 4.493 12.765 1.00 1.06 C ATOM 679 CG HIS A 36 -1.321 5.991 12.948 1.00 1.45 C ATOM 680 ND1 HIS A 36 -1.240 6.625 14.170 1.00 2.40 N ATOM 681 CD2 HIS A 36 -1.016 6.930 11.996 1.00 2.60 C ATOM 682 CE1 HIS A 36 -0.923 7.912 13.951 1.00 3.40 C ATOM 683 NE2 HIS A 36 -0.776 8.146 12.639 1.00 3.77 N ATOM 0 H HIS A 36 -0.734 3.751 10.432 1.00 0.69 H new ATOM 0 HA HIS A 36 -3.004 3.190 12.198 1.00 0.80 H new ATOM 0 HB2 HIS A 36 -1.765 4.074 13.721 1.00 1.06 H new ATOM 0 HB3 HIS A 36 -0.453 4.103 12.559 1.00 1.06 H new ATOM 0 HD2 HIS A 36 -0.969 6.758 10.931 1.00 2.60 H new ATOM 0 HE1 HIS A 36 -0.803 8.656 14.725 1.00 3.40 H new ATOM 0 HE2 HIS A 36 -0.537 9.034 12.199 1.00 3.77 H new ATOM 691 N ALA A 37 -3.154 5.517 9.963 1.00 0.67 N ATOM 692 CA ALA A 37 -4.080 6.413 9.285 1.00 0.67 C ATOM 693 C ALA A 37 -5.229 5.659 8.618 1.00 0.65 C ATOM 694 O ALA A 37 -6.343 6.174 8.566 1.00 0.70 O ATOM 695 CB ALA A 37 -3.303 7.268 8.284 1.00 0.70 C ATOM 0 H ALA A 37 -2.269 5.395 9.471 1.00 0.67 H new ATOM 0 HA ALA A 37 -4.544 7.064 10.026 1.00 0.67 H new ATOM 0 HB1 ALA A 37 -3.989 7.942 7.772 1.00 0.70 H new ATOM 0 HB2 ALA A 37 -2.548 7.851 8.812 1.00 0.70 H new ATOM 0 HB3 ALA A 37 -2.817 6.621 7.554 1.00 0.70 H new ATOM 701 N LEU A 38 -4.954 4.472 8.071 1.00 0.64 N ATOM 702 CA LEU A 38 -5.843 3.805 7.131 1.00 0.58 C ATOM 703 C LEU A 38 -6.607 2.651 7.787 1.00 0.75 C ATOM 704 O LEU A 38 -7.835 2.645 7.718 1.00 0.96 O ATOM 705 CB LEU A 38 -5.030 3.397 5.892 1.00 0.48 C ATOM 706 CG LEU A 38 -5.784 3.448 4.557 1.00 0.51 C ATOM 707 CD1 LEU A 38 -6.421 4.823 4.324 1.00 0.61 C ATOM 708 CD2 LEU A 38 -4.770 3.201 3.430 1.00 0.48 C ATOM 0 H LEU A 38 -4.102 3.948 8.272 1.00 0.64 H new ATOM 0 HA LEU A 38 -6.625 4.490 6.804 1.00 0.58 H new ATOM 0 HB2 LEU A 38 -4.158 4.048 5.821 1.00 0.48 H new ATOM 0 HB3 LEU A 38 -4.659 2.383 6.041 1.00 0.48 H new ATOM 0 HG LEU A 38 -6.572 2.695 4.574 1.00 0.51 H new ATOM 0 HD11 LEU A 38 -6.947 4.823 3.369 1.00 0.61 H new ATOM 0 HD12 LEU A 38 -7.126 5.038 5.127 1.00 0.61 H new ATOM 0 HD13 LEU A 38 -5.643 5.587 4.310 1.00 0.61 H new ATOM 0 HD21 LEU A 38 -5.281 3.232 2.468 1.00 0.48 H new ATOM 0 HD22 LEU A 38 -4.001 3.973 3.457 1.00 0.48 H new ATOM 0 HD23 LEU A 38 -4.308 2.223 3.564 1.00 0.48 H new ATOM 720 N SER A 39 -5.893 1.723 8.445 1.00 1.01 N ATOM 721 CA SER A 39 -6.373 0.570 9.228 1.00 1.20 C ATOM 722 C SER A 39 -5.838 -0.752 8.670 1.00 1.05 C ATOM 723 O SER A 39 -6.615 -1.650 8.347 1.00 1.22 O ATOM 724 CB SER A 39 -7.901 0.482 9.401 1.00 1.62 C ATOM 725 OG SER A 39 -8.406 1.606 10.092 1.00 1.91 O ATOM 0 H SER A 39 -4.874 1.763 8.443 1.00 1.01 H new ATOM 0 HA SER A 39 -5.969 0.746 10.225 1.00 1.20 H new ATOM 0 HB2 SER A 39 -8.376 0.411 8.423 1.00 1.62 H new ATOM 0 HB3 SER A 39 -8.155 -0.427 9.946 1.00 1.62 H new ATOM 0 HG SER A 39 -8.507 2.355 9.468 1.00 1.91 H new ATOM 731 N LEU A 40 -4.514 -0.897 8.605 1.00 0.80 N ATOM 732 CA LEU A 40 -3.822 -2.129 8.261 1.00 0.65 C ATOM 733 C LEU A 40 -2.577 -2.179 9.149 1.00 0.38 C ATOM 734 O LEU A 40 -2.329 -1.233 9.892 1.00 0.51 O ATOM 735 CB LEU A 40 -3.436 -2.093 6.774 1.00 0.72 C ATOM 736 CG LEU A 40 -4.608 -2.341 5.806 1.00 0.84 C ATOM 737 CD1 LEU A 40 -4.279 -1.822 4.397 1.00 0.86 C ATOM 738 CD2 LEU A 40 -4.993 -3.825 5.737 1.00 1.02 C ATOM 0 H LEU A 40 -3.874 -0.127 8.799 1.00 0.80 H new ATOM 0 HA LEU A 40 -4.442 -3.011 8.420 1.00 0.65 H new ATOM 0 HB2 LEU A 40 -2.994 -1.122 6.549 1.00 0.72 H new ATOM 0 HB3 LEU A 40 -2.666 -2.843 6.593 1.00 0.72 H new ATOM 0 HG LEU A 40 -5.462 -1.789 6.199 1.00 0.84 H new ATOM 0 HD11 LEU A 40 -5.123 -2.010 3.734 1.00 0.86 H new ATOM 0 HD12 LEU A 40 -4.083 -0.751 4.440 1.00 0.86 H new ATOM 0 HD13 LEU A 40 -3.397 -2.337 4.016 1.00 0.86 H new ATOM 0 HD21 LEU A 40 -5.823 -3.954 5.043 1.00 1.02 H new ATOM 0 HD22 LEU A 40 -4.138 -4.407 5.392 1.00 1.02 H new ATOM 0 HD23 LEU A 40 -5.291 -4.170 6.727 1.00 1.02 H new ATOM 750 N THR A 41 -1.792 -3.255 9.075 1.00 0.49 N ATOM 751 CA THR A 41 -0.495 -3.363 9.732 1.00 0.68 C ATOM 752 C THR A 41 0.591 -3.326 8.657 1.00 0.64 C ATOM 753 O THR A 41 0.326 -3.705 7.512 1.00 0.56 O ATOM 754 CB THR A 41 -0.441 -4.673 10.530 1.00 1.07 C ATOM 755 OG1 THR A 41 -0.828 -5.761 9.709 1.00 1.37 O ATOM 756 CG2 THR A 41 -1.394 -4.615 11.726 1.00 1.05 C ATOM 0 H THR A 41 -2.047 -4.089 8.546 1.00 0.49 H new ATOM 0 HA THR A 41 -0.338 -2.537 10.425 1.00 0.68 H new ATOM 0 HB THR A 41 0.583 -4.809 10.879 1.00 1.07 H new ATOM 0 HG1 THR A 41 -0.788 -6.592 10.227 1.00 1.37 H new ATOM 0 HG21 THR A 41 -1.341 -5.553 12.279 1.00 1.05 H new ATOM 0 HG22 THR A 41 -1.107 -3.791 12.380 1.00 1.05 H new ATOM 0 HG23 THR A 41 -2.413 -4.459 11.372 1.00 1.05 H new ATOM 764 N GLU A 42 1.811 -2.932 9.031 1.00 0.81 N ATOM 765 CA GLU A 42 2.975 -2.858 8.155 1.00 0.85 C ATOM 766 C GLU A 42 3.049 -4.067 7.226 1.00 0.79 C ATOM 767 O GLU A 42 3.297 -3.910 6.033 1.00 0.75 O ATOM 768 CB GLU A 42 4.281 -2.683 8.954 1.00 1.17 C ATOM 769 CG GLU A 42 4.372 -3.466 10.274 1.00 1.62 C ATOM 770 CD GLU A 42 3.789 -2.667 11.431 1.00 2.96 C ATOM 771 OE1 GLU A 42 2.553 -2.766 11.597 1.00 4.35 O ATOM 772 OE2 GLU A 42 4.578 -1.941 12.072 1.00 3.73 O ATOM 0 H GLU A 42 2.019 -2.646 9.988 1.00 0.81 H new ATOM 0 HA GLU A 42 2.856 -1.970 7.534 1.00 0.85 H new ATOM 0 HB2 GLU A 42 5.115 -2.981 8.319 1.00 1.17 H new ATOM 0 HB3 GLU A 42 4.411 -1.623 9.173 1.00 1.17 H new ATOM 0 HG2 GLU A 42 3.838 -4.411 10.176 1.00 1.62 H new ATOM 0 HG3 GLU A 42 5.414 -3.708 10.485 1.00 1.62 H new ATOM 779 N ARG A 43 2.826 -5.268 7.765 1.00 0.87 N ATOM 780 CA ARG A 43 2.912 -6.495 6.990 1.00 0.91 C ATOM 781 C ARG A 43 1.925 -6.432 5.835 1.00 0.86 C ATOM 782 O ARG A 43 2.274 -6.723 4.695 1.00 0.90 O ATOM 783 CB ARG A 43 2.654 -7.714 7.894 1.00 1.00 C ATOM 784 CG ARG A 43 2.236 -8.959 7.088 1.00 1.74 C ATOM 785 CD ARG A 43 2.808 -10.252 7.683 1.00 2.32 C ATOM 786 NE ARG A 43 2.273 -10.528 9.024 1.00 2.79 N ATOM 787 CZ ARG A 43 2.442 -11.683 9.687 1.00 3.61 C ATOM 788 NH1 ARG A 43 3.209 -12.645 9.157 1.00 4.03 N ATOM 789 NH2 ARG A 43 1.836 -11.874 10.863 1.00 4.67 N ATOM 0 H ARG A 43 2.583 -5.411 8.745 1.00 0.87 H new ATOM 0 HA ARG A 43 3.915 -6.602 6.577 1.00 0.91 H new ATOM 0 HB2 ARG A 43 3.555 -7.938 8.464 1.00 1.00 H new ATOM 0 HB3 ARG A 43 1.873 -7.471 8.615 1.00 1.00 H new ATOM 0 HG2 ARG A 43 1.148 -9.024 7.060 1.00 1.74 H new ATOM 0 HG3 ARG A 43 2.575 -8.854 6.058 1.00 1.74 H new ATOM 0 HD2 ARG A 43 2.577 -11.088 7.022 1.00 2.32 H new ATOM 0 HD3 ARG A 43 3.894 -10.177 7.735 1.00 2.32 H new ATOM 0 HE ARG A 43 1.737 -9.791 9.482 1.00 2.79 H new ATOM 0 HH11 ARG A 43 3.661 -12.498 8.254 1.00 4.03 H new ATOM 0 HH12 ARG A 43 3.341 -13.525 9.656 1.00 4.03 H new ATOM 0 HH21 ARG A 43 1.245 -11.142 11.257 1.00 4.67 H new ATOM 0 HH22 ARG A 43 1.965 -12.752 11.366 1.00 4.67 H new ATOM 803 N GLN A 44 0.674 -6.131 6.157 1.00 0.76 N ATOM 804 CA GLN A 44 -0.406 -6.202 5.202 1.00 0.71 C ATOM 805 C GLN A 44 -0.229 -5.107 4.166 1.00 0.62 C ATOM 806 O GLN A 44 -0.427 -5.348 2.982 1.00 0.61 O ATOM 807 CB GLN A 44 -1.746 -6.097 5.944 1.00 0.65 C ATOM 808 CG GLN A 44 -2.203 -7.479 6.423 1.00 1.22 C ATOM 809 CD GLN A 44 -2.463 -8.374 5.218 1.00 2.24 C ATOM 810 OE1 GLN A 44 -1.734 -9.331 4.969 1.00 3.60 O ATOM 811 NE2 GLN A 44 -3.456 -8.001 4.419 1.00 2.70 N ATOM 0 H GLN A 44 0.387 -5.832 7.089 1.00 0.76 H new ATOM 0 HA GLN A 44 -0.397 -7.157 4.676 1.00 0.71 H new ATOM 0 HB2 GLN A 44 -1.645 -5.425 6.796 1.00 0.65 H new ATOM 0 HB3 GLN A 44 -2.500 -5.666 5.286 1.00 0.65 H new ATOM 0 HG2 GLN A 44 -1.441 -7.924 7.062 1.00 1.22 H new ATOM 0 HG3 GLN A 44 -3.108 -7.387 7.023 1.00 1.22 H new ATOM 0 HE21 GLN A 44 -4.036 -7.199 4.666 1.00 2.70 H new ATOM 0 HE22 GLN A 44 -3.639 -8.516 3.558 1.00 2.70 H new ATOM 820 N ILE A 45 0.174 -3.911 4.607 1.00 0.60 N ATOM 821 CA ILE A 45 0.539 -2.857 3.675 1.00 0.58 C ATOM 822 C ILE A 45 1.619 -3.380 2.736 1.00 0.59 C ATOM 823 O ILE A 45 1.513 -3.226 1.522 1.00 0.60 O ATOM 824 CB ILE A 45 1.058 -1.613 4.407 1.00 0.64 C ATOM 825 CG1 ILE A 45 0.039 -1.002 5.375 1.00 0.97 C ATOM 826 CG2 ILE A 45 1.502 -0.567 3.367 1.00 0.56 C ATOM 827 CD1 ILE A 45 -1.080 -0.302 4.618 1.00 0.95 C ATOM 0 H ILE A 45 0.253 -3.657 5.592 1.00 0.60 H new ATOM 0 HA ILE A 45 -0.350 -2.570 3.114 1.00 0.58 H new ATOM 0 HB ILE A 45 1.902 -1.928 5.021 1.00 0.64 H new ATOM 0 HG12 ILE A 45 -0.380 -1.784 6.009 1.00 0.97 H new ATOM 0 HG13 ILE A 45 0.538 -0.291 6.033 1.00 0.97 H new ATOM 0 HG21 ILE A 45 1.872 0.321 3.879 1.00 0.56 H new ATOM 0 HG22 ILE A 45 2.294 -0.985 2.746 1.00 0.56 H new ATOM 0 HG23 ILE A 45 0.654 -0.296 2.739 1.00 0.56 H new ATOM 0 HD11 ILE A 45 -1.789 0.123 5.328 1.00 0.95 H new ATOM 0 HD12 ILE A 45 -0.661 0.495 4.003 1.00 0.95 H new ATOM 0 HD13 ILE A 45 -1.593 -1.021 3.979 1.00 0.95 H new ATOM 839 N LYS A 46 2.681 -3.966 3.296 1.00 0.62 N ATOM 840 CA LYS A 46 3.789 -4.476 2.511 1.00 0.65 C ATOM 841 C LYS A 46 3.272 -5.491 1.495 1.00 0.64 C ATOM 842 O LYS A 46 3.608 -5.369 0.324 1.00 0.64 O ATOM 843 CB LYS A 46 4.898 -5.025 3.421 1.00 0.70 C ATOM 844 CG LYS A 46 6.282 -5.018 2.750 1.00 0.89 C ATOM 845 CD LYS A 46 7.404 -4.938 3.800 1.00 2.28 C ATOM 846 CE LYS A 46 7.500 -6.217 4.649 1.00 2.59 C ATOM 847 NZ LYS A 46 8.354 -6.033 5.842 1.00 3.70 N ATOM 0 H LYS A 46 2.789 -4.096 4.302 1.00 0.62 H new ATOM 0 HA LYS A 46 4.249 -3.666 1.946 1.00 0.65 H new ATOM 0 HB2 LYS A 46 4.939 -4.431 4.334 1.00 0.70 H new ATOM 0 HB3 LYS A 46 4.648 -6.044 3.716 1.00 0.70 H new ATOM 0 HG2 LYS A 46 6.404 -5.920 2.150 1.00 0.89 H new ATOM 0 HG3 LYS A 46 6.355 -4.170 2.069 1.00 0.89 H new ATOM 0 HD2 LYS A 46 8.356 -4.765 3.299 1.00 2.28 H new ATOM 0 HD3 LYS A 46 7.227 -4.083 4.453 1.00 2.28 H new ATOM 0 HE2 LYS A 46 6.501 -6.519 4.963 1.00 2.59 H new ATOM 0 HE3 LYS A 46 7.901 -7.027 4.039 1.00 2.59 H new ATOM 0 HZ1 LYS A 46 8.389 -6.920 6.384 1.00 3.70 H new ATOM 0 HZ2 LYS A 46 9.315 -5.771 5.544 1.00 3.70 H new ATOM 0 HZ3 LYS A 46 7.959 -5.279 6.439 1.00 3.70 H new ATOM 861 N ILE A 47 2.434 -6.441 1.924 1.00 0.65 N ATOM 862 CA ILE A 47 1.790 -7.413 1.050 1.00 0.65 C ATOM 863 C ILE A 47 0.964 -6.731 -0.035 1.00 0.60 C ATOM 864 O ILE A 47 1.044 -7.126 -1.194 1.00 0.51 O ATOM 865 CB ILE A 47 0.977 -8.446 1.859 1.00 0.70 C ATOM 866 CG1 ILE A 47 1.866 -9.663 2.162 1.00 0.79 C ATOM 867 CG2 ILE A 47 -0.342 -8.888 1.195 1.00 0.92 C ATOM 868 CD1 ILE A 47 2.098 -10.572 0.942 1.00 2.30 C ATOM 0 H ILE A 47 2.183 -6.553 2.906 1.00 0.65 H new ATOM 0 HA ILE A 47 2.573 -7.969 0.535 1.00 0.65 H new ATOM 0 HB ILE A 47 0.674 -7.949 2.780 1.00 0.70 H new ATOM 0 HG12 ILE A 47 2.830 -9.315 2.535 1.00 0.79 H new ATOM 0 HG13 ILE A 47 1.408 -10.248 2.959 1.00 0.79 H new ATOM 0 HG21 ILE A 47 -0.846 -9.614 1.834 1.00 0.92 H new ATOM 0 HG22 ILE A 47 -0.987 -8.020 1.053 1.00 0.92 H new ATOM 0 HG23 ILE A 47 -0.128 -9.343 0.228 1.00 0.92 H new ATOM 0 HD11 ILE A 47 2.733 -11.410 1.228 1.00 2.30 H new ATOM 0 HD12 ILE A 47 1.141 -10.949 0.582 1.00 2.30 H new ATOM 0 HD13 ILE A 47 2.584 -10.002 0.151 1.00 2.30 H new ATOM 880 N TRP A 48 0.168 -5.719 0.310 1.00 0.68 N ATOM 881 CA TRP A 48 -0.632 -5.011 -0.673 1.00 0.65 C ATOM 882 C TRP A 48 0.309 -4.405 -1.710 1.00 0.60 C ATOM 883 O TRP A 48 0.133 -4.634 -2.902 1.00 0.57 O ATOM 884 CB TRP A 48 -1.523 -3.964 0.007 1.00 0.69 C ATOM 885 CG TRP A 48 -2.521 -3.292 -0.889 1.00 0.64 C ATOM 886 CD1 TRP A 48 -3.855 -3.515 -0.882 1.00 0.80 C ATOM 887 CD2 TRP A 48 -2.300 -2.248 -1.886 1.00 0.53 C ATOM 888 NE1 TRP A 48 -4.473 -2.684 -1.794 1.00 0.82 N ATOM 889 CE2 TRP A 48 -3.559 -1.884 -2.448 1.00 0.65 C ATOM 890 CE3 TRP A 48 -1.166 -1.545 -2.349 1.00 0.44 C ATOM 891 CZ2 TRP A 48 -3.678 -0.896 -3.436 1.00 0.62 C ATOM 892 CZ3 TRP A 48 -1.264 -0.587 -3.370 1.00 0.41 C ATOM 893 CH2 TRP A 48 -2.518 -0.271 -3.918 1.00 0.46 C ATOM 0 H TRP A 48 0.064 -5.376 1.265 1.00 0.68 H new ATOM 0 HA TRP A 48 -1.310 -5.695 -1.183 1.00 0.65 H new ATOM 0 HB2 TRP A 48 -2.060 -4.444 0.825 1.00 0.69 H new ATOM 0 HB3 TRP A 48 -0.884 -3.200 0.450 1.00 0.69 H new ATOM 0 HD1 TRP A 48 -4.361 -4.236 -0.256 1.00 0.80 H new ATOM 0 HE1 TRP A 48 -5.479 -2.664 -1.963 1.00 0.82 H new ATOM 0 HE3 TRP A 48 -0.202 -1.749 -1.907 1.00 0.44 H new ATOM 0 HZ2 TRP A 48 -4.649 -0.620 -3.820 1.00 0.62 H new ATOM 0 HZ3 TRP A 48 -0.375 -0.093 -3.734 1.00 0.41 H new ATOM 0 HH2 TRP A 48 -2.590 0.456 -4.714 1.00 0.46 H new ATOM 904 N PHE A 49 1.327 -3.676 -1.246 1.00 0.60 N ATOM 905 CA PHE A 49 2.353 -3.031 -2.063 1.00 0.63 C ATOM 906 C PHE A 49 3.084 -4.038 -2.954 1.00 0.68 C ATOM 907 O PHE A 49 3.378 -3.738 -4.104 1.00 0.78 O ATOM 908 CB PHE A 49 3.338 -2.264 -1.158 1.00 0.65 C ATOM 909 CG PHE A 49 3.192 -0.756 -1.234 1.00 0.70 C ATOM 910 CD1 PHE A 49 1.990 -0.167 -0.805 1.00 1.58 C ATOM 911 CD2 PHE A 49 4.156 0.032 -1.898 1.00 2.27 C ATOM 912 CE1 PHE A 49 1.709 1.169 -1.126 1.00 1.44 C ATOM 913 CE2 PHE A 49 3.884 1.377 -2.193 1.00 2.43 C ATOM 914 CZ PHE A 49 2.651 1.938 -1.829 1.00 0.99 C ATOM 0 H PHE A 49 1.463 -3.513 -0.248 1.00 0.60 H new ATOM 0 HA PHE A 49 1.864 -2.320 -2.729 1.00 0.63 H new ATOM 0 HB2 PHE A 49 3.192 -2.582 -0.126 1.00 0.65 H new ATOM 0 HB3 PHE A 49 4.357 -2.535 -1.434 1.00 0.65 H new ATOM 0 HD1 PHE A 49 1.282 -0.744 -0.228 1.00 1.58 H new ATOM 0 HD2 PHE A 49 5.105 -0.401 -2.180 1.00 2.27 H new ATOM 0 HE1 PHE A 49 0.767 1.607 -0.832 1.00 1.44 H new ATOM 0 HE2 PHE A 49 4.623 1.979 -2.700 1.00 2.43 H new ATOM 0 HZ PHE A 49 2.426 2.962 -2.089 1.00 0.99 H new ATOM 924 N GLN A 50 3.416 -5.201 -2.400 1.00 0.66 N ATOM 925 CA GLN A 50 4.007 -6.366 -3.053 1.00 0.64 C ATOM 926 C GLN A 50 3.118 -6.829 -4.199 1.00 0.60 C ATOM 927 O GLN A 50 3.508 -6.806 -5.362 1.00 0.62 O ATOM 928 CB GLN A 50 4.196 -7.440 -1.973 1.00 0.75 C ATOM 929 CG GLN A 50 3.972 -8.918 -2.289 1.00 1.67 C ATOM 930 CD GLN A 50 4.578 -9.440 -3.580 1.00 2.79 C ATOM 931 OE1 GLN A 50 5.524 -8.874 -4.117 1.00 3.70 O ATOM 932 NE2 GLN A 50 4.010 -10.532 -4.075 1.00 4.08 N ATOM 0 H GLN A 50 3.267 -5.366 -1.405 1.00 0.66 H new ATOM 0 HA GLN A 50 4.975 -6.135 -3.498 1.00 0.64 H new ATOM 0 HB2 GLN A 50 5.216 -7.344 -1.601 1.00 0.75 H new ATOM 0 HB3 GLN A 50 3.531 -7.185 -1.148 1.00 0.75 H new ATOM 0 HG2 GLN A 50 4.372 -9.507 -1.463 1.00 1.67 H new ATOM 0 HG3 GLN A 50 2.898 -9.100 -2.320 1.00 1.67 H new ATOM 0 HE21 GLN A 50 3.225 -10.964 -3.588 1.00 4.08 H new ATOM 0 HE22 GLN A 50 4.359 -10.940 -4.943 1.00 4.08 H new ATOM 941 N ASN A 51 1.916 -7.261 -3.841 1.00 0.68 N ATOM 942 CA ASN A 51 0.916 -7.778 -4.765 1.00 0.78 C ATOM 943 C ASN A 51 0.693 -6.767 -5.888 1.00 0.72 C ATOM 944 O ASN A 51 0.716 -7.097 -7.074 1.00 0.76 O ATOM 945 CB ASN A 51 -0.375 -8.054 -3.985 1.00 0.99 C ATOM 946 CG ASN A 51 -1.286 -9.048 -4.693 1.00 0.85 C ATOM 947 OD1 ASN A 51 -1.595 -8.895 -5.869 1.00 1.13 O ATOM 948 ND2 ASN A 51 -1.739 -10.066 -3.964 1.00 1.06 N ATOM 0 H ASN A 51 1.601 -7.261 -2.871 1.00 0.68 H new ATOM 0 HA ASN A 51 1.252 -8.710 -5.219 1.00 0.78 H new ATOM 0 HB2 ASN A 51 -0.123 -8.438 -2.997 1.00 0.99 H new ATOM 0 HB3 ASN A 51 -0.912 -7.117 -3.835 1.00 0.99 H new ATOM 0 HD21 ASN A 51 -2.366 -10.753 -4.382 1.00 1.06 H new ATOM 0 HD22 ASN A 51 -1.459 -10.159 -2.988 1.00 1.06 H new ATOM 955 N ARG A 52 0.531 -5.503 -5.488 1.00 0.71 N ATOM 956 CA ARG A 52 0.462 -4.391 -6.416 1.00 0.72 C ATOM 957 C ARG A 52 1.720 -4.359 -7.282 1.00 0.75 C ATOM 958 O ARG A 52 1.577 -4.276 -8.482 1.00 0.74 O ATOM 959 CB ARG A 52 0.232 -3.050 -5.708 1.00 0.77 C ATOM 960 CG ARG A 52 -0.727 -2.143 -6.491 1.00 0.86 C ATOM 961 CD ARG A 52 -2.193 -2.274 -6.066 1.00 1.85 C ATOM 962 NE ARG A 52 -2.993 -3.241 -6.805 1.00 2.59 N ATOM 963 CZ ARG A 52 -3.343 -4.446 -6.328 1.00 4.44 C ATOM 964 NH1 ARG A 52 -2.652 -4.996 -5.321 1.00 5.64 N ATOM 965 NH2 ARG A 52 -4.398 -5.084 -6.844 1.00 5.56 N ATOM 0 H ARG A 52 0.445 -5.230 -4.509 1.00 0.71 H new ATOM 0 HA ARG A 52 -0.405 -4.545 -7.059 1.00 0.72 H new ATOM 0 HB2 ARG A 52 -0.172 -3.231 -4.712 1.00 0.77 H new ATOM 0 HB3 ARG A 52 1.187 -2.541 -5.577 1.00 0.77 H new ATOM 0 HG2 ARG A 52 -0.414 -1.106 -6.366 1.00 0.86 H new ATOM 0 HG3 ARG A 52 -0.645 -2.375 -7.553 1.00 0.86 H new ATOM 0 HD2 ARG A 52 -2.221 -2.542 -5.010 1.00 1.85 H new ATOM 0 HD3 ARG A 52 -2.665 -1.296 -6.159 1.00 1.85 H new ATOM 0 HE ARG A 52 -3.306 -2.987 -7.742 1.00 2.59 H new ATOM 0 HH11 ARG A 52 -1.859 -4.499 -4.916 1.00 5.64 H new ATOM 0 HH12 ARG A 52 -2.919 -5.912 -4.960 1.00 5.64 H new ATOM 0 HH21 ARG A 52 -4.935 -4.655 -7.598 1.00 5.56 H new ATOM 0 HH22 ARG A 52 -4.667 -6.000 -6.484 1.00 5.56 H new ATOM 979 N ARG A 53 2.933 -4.442 -6.727 1.00 0.80 N ATOM 980 CA ARG A 53 4.182 -4.457 -7.496 1.00 0.72 C ATOM 981 C ARG A 53 4.166 -5.527 -8.584 1.00 0.56 C ATOM 982 O ARG A 53 4.458 -5.246 -9.747 1.00 0.65 O ATOM 983 CB ARG A 53 5.393 -4.690 -6.582 1.00 1.14 C ATOM 984 CG ARG A 53 6.661 -4.005 -7.119 1.00 1.39 C ATOM 985 CD ARG A 53 6.753 -2.504 -6.814 1.00 1.56 C ATOM 986 NE ARG A 53 6.327 -2.215 -5.438 1.00 2.32 N ATOM 987 CZ ARG A 53 7.020 -2.513 -4.331 1.00 2.92 C ATOM 988 NH1 ARG A 53 8.300 -2.888 -4.407 1.00 2.66 N ATOM 989 NH2 ARG A 53 6.399 -2.476 -3.153 1.00 4.64 N ATOM 0 H ARG A 53 3.077 -4.501 -5.719 1.00 0.80 H new ATOM 0 HA ARG A 53 4.267 -3.478 -7.968 1.00 0.72 H new ATOM 0 HB2 ARG A 53 5.172 -4.312 -5.584 1.00 1.14 H new ATOM 0 HB3 ARG A 53 5.573 -5.761 -6.485 1.00 1.14 H new ATOM 0 HG2 ARG A 53 7.534 -4.503 -6.696 1.00 1.39 H new ATOM 0 HG3 ARG A 53 6.705 -4.147 -8.199 1.00 1.39 H new ATOM 0 HD2 ARG A 53 7.778 -2.163 -6.960 1.00 1.56 H new ATOM 0 HD3 ARG A 53 6.130 -1.949 -7.515 1.00 1.56 H new ATOM 0 HE ARG A 53 5.428 -1.748 -5.315 1.00 2.32 H new ATOM 0 HH11 ARG A 53 8.760 -2.950 -5.315 1.00 2.66 H new ATOM 0 HH12 ARG A 53 8.817 -3.112 -3.557 1.00 2.66 H new ATOM 0 HH21 ARG A 53 5.412 -2.224 -3.105 1.00 4.64 H new ATOM 0 HH22 ARG A 53 6.911 -2.700 -2.299 1.00 4.64 H new ATOM 1003 N MET A 54 3.833 -6.755 -8.182 1.00 0.62 N ATOM 1004 CA MET A 54 3.665 -7.872 -9.091 1.00 0.64 C ATOM 1005 C MET A 54 2.695 -7.470 -10.208 1.00 0.64 C ATOM 1006 O MET A 54 3.009 -7.646 -11.385 1.00 0.84 O ATOM 1007 CB MET A 54 3.254 -9.128 -8.295 1.00 0.73 C ATOM 1008 CG MET A 54 2.326 -10.077 -9.065 1.00 0.93 C ATOM 1009 SD MET A 54 2.134 -11.741 -8.375 1.00 1.19 S ATOM 1010 CE MET A 54 3.696 -12.500 -8.882 1.00 2.61 C ATOM 0 H MET A 54 3.672 -6.996 -7.204 1.00 0.62 H new ATOM 0 HA MET A 54 4.601 -8.133 -9.586 1.00 0.64 H new ATOM 0 HB2 MET A 54 4.153 -9.672 -8.004 1.00 0.73 H new ATOM 0 HB3 MET A 54 2.758 -8.817 -7.376 1.00 0.73 H new ATOM 0 HG2 MET A 54 1.340 -9.616 -9.128 1.00 0.93 H new ATOM 0 HG3 MET A 54 2.700 -10.170 -10.085 1.00 0.93 H new ATOM 0 HE1 MET A 54 3.730 -13.531 -8.531 1.00 2.61 H new ATOM 0 HE2 MET A 54 3.772 -12.484 -9.969 1.00 2.61 H new ATOM 0 HE3 MET A 54 4.528 -11.942 -8.452 1.00 2.61 H new ATOM 1020 N LYS A 55 1.530 -6.922 -9.855 1.00 0.66 N ATOM 1021 CA LYS A 55 0.524 -6.578 -10.850 1.00 0.95 C ATOM 1022 C LYS A 55 0.970 -5.423 -11.758 1.00 1.09 C ATOM 1023 O LYS A 55 1.072 -5.622 -12.956 1.00 1.21 O ATOM 1024 CB LYS A 55 -0.839 -6.360 -10.189 1.00 1.18 C ATOM 1025 CG LYS A 55 -1.968 -6.869 -11.093 1.00 1.69 C ATOM 1026 CD LYS A 55 -1.928 -8.395 -11.288 1.00 2.03 C ATOM 1027 CE LYS A 55 -3.294 -8.962 -11.684 1.00 2.68 C ATOM 1028 NZ LYS A 55 -4.247 -8.936 -10.559 1.00 3.42 N ATOM 0 H LYS A 55 1.265 -6.710 -8.893 1.00 0.66 H new ATOM 0 HA LYS A 55 0.407 -7.426 -11.525 1.00 0.95 H new ATOM 0 HB2 LYS A 55 -0.871 -6.879 -9.231 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -0.983 -5.300 -9.982 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -2.929 -6.587 -10.662 1.00 1.69 H new ATOM 0 HG3 LYS A 55 -1.899 -6.380 -12.065 1.00 1.69 H new ATOM 0 HD2 LYS A 55 -1.197 -8.642 -12.057 1.00 2.03 H new ATOM 0 HD3 LYS A 55 -1.593 -8.869 -10.365 1.00 2.03 H new ATOM 0 HE2 LYS A 55 -3.699 -8.386 -12.516 1.00 2.68 H new ATOM 0 HE3 LYS A 55 -3.174 -9.987 -12.034 1.00 2.68 H new ATOM 0 HZ1 LYS A 55 -5.068 -9.533 -10.786 1.00 3.42 H new ATOM 0 HZ2 LYS A 55 -3.782 -9.297 -9.702 1.00 3.42 H new ATOM 0 HZ3 LYS A 55 -4.564 -7.959 -10.395 1.00 3.42 H new ATOM 1042 N TRP A 56 1.425 -4.315 -11.181 1.00 1.05 N ATOM 1043 CA TRP A 56 2.172 -3.231 -11.804 1.00 1.18 C ATOM 1044 C TRP A 56 3.227 -3.684 -12.827 1.00 1.26 C ATOM 1045 O TRP A 56 3.164 -3.223 -13.968 1.00 1.52 O ATOM 1046 CB TRP A 56 2.774 -2.320 -10.737 1.00 1.10 C ATOM 1047 CG TRP A 56 2.718 -0.859 -11.047 1.00 1.30 C ATOM 1048 CD1 TRP A 56 1.659 -0.033 -10.886 1.00 1.56 C ATOM 1049 CD2 TRP A 56 3.778 -0.042 -11.631 1.00 1.36 C ATOM 1050 NE1 TRP A 56 2.023 1.251 -11.233 1.00 1.72 N ATOM 1051 CE2 TRP A 56 3.311 1.300 -11.722 1.00 1.59 C ATOM 1052 CE3 TRP A 56 5.092 -0.296 -12.089 1.00 1.40 C ATOM 1053 CZ2 TRP A 56 4.110 2.334 -12.223 1.00 1.72 C ATOM 1054 CZ3 TRP A 56 5.883 0.732 -12.638 1.00 1.60 C ATOM 1055 CH2 TRP A 56 5.390 2.045 -12.713 1.00 1.71 C ATOM 0 H TRP A 56 1.268 -4.140 -10.189 1.00 1.05 H new ATOM 0 HA TRP A 56 1.448 -2.667 -12.392 1.00 1.18 H new ATOM 0 HB2 TRP A 56 2.254 -2.496 -9.795 1.00 1.10 H new ATOM 0 HB3 TRP A 56 3.815 -2.604 -10.584 1.00 1.10 H new ATOM 0 HD1 TRP A 56 0.681 -0.332 -10.540 1.00 1.56 H new ATOM 0 HE1 TRP A 56 1.414 2.064 -11.139 1.00 1.72 H new ATOM 0 HE3 TRP A 56 5.496 -1.295 -12.016 1.00 1.40 H new ATOM 0 HZ2 TRP A 56 3.742 3.349 -12.232 1.00 1.72 H new ATOM 0 HZ3 TRP A 56 6.875 0.509 -13.003 1.00 1.60 H new ATOM 0 HH2 TRP A 56 5.995 2.828 -13.146 1.00 1.71 H new