USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 505 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 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 67 GLN : amide:sc= 0 X(o=0,f=0.25) USER MOD Set 2.1: A 25 SER OG : rot 180:sc= -0.379 USER MOD Set 2.2: A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0269 K(o=-0.027,f=-5.7!) USER MOD Single : A 15 ASN : amide:sc= -0.767 K(o=-0.77,f=-7!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 33:sc= -0.292 USER MOD Single : A 30 THR OG1 : rot 160:sc= -1.48 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -154:sc= -0.15 (180deg=-1.08) USER MOD Single : A 34 CYS SG : rot -140:sc= -0.212 USER MOD Single : A 36 GLN : amide:sc= -0.0123 K(o=-0.012,f=-2.4!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0507 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 86:sc= 0.95 USER MOD Single : A 62 MET CE :methyl -170:sc= -0.0663 (180deg=-0.127) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.796 -3.997 -14.380 1.00 1.73 N ATOM 114 CA CYS A 10 -8.859 -5.008 -13.901 1.00 1.73 C ATOM 115 C CYS A 10 -9.570 -6.002 -12.987 1.00 1.76 C ATOM 116 O CYS A 10 -10.094 -5.637 -11.936 1.00 2.04 O ATOM 117 CB CYS A 10 -7.711 -4.354 -13.127 1.00 1.70 C ATOM 118 SG CYS A 10 -6.365 -3.947 -14.268 1.00 2.06 S ATOM 0 HA CYS A 10 -8.458 -5.532 -14.769 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.063 -3.452 -12.627 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.352 -5.029 -12.350 1.00 1.70 H new ATOM 123 N PHE A 11 -9.580 -7.265 -13.404 1.00 1.84 N ATOM 124 CA PHE A 11 -10.228 -8.311 -12.618 1.00 1.87 C ATOM 125 C PHE A 11 -9.185 -9.239 -12.002 1.00 1.89 C ATOM 126 O PHE A 11 -9.377 -9.773 -10.909 1.00 2.03 O ATOM 127 CB PHE A 11 -11.173 -9.134 -13.497 1.00 2.02 C ATOM 128 CG PHE A 11 -12.364 -8.291 -13.884 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.256 -7.847 -12.900 1.00 2.39 C ATOM 130 CD2 PHE A 11 -12.577 -7.954 -15.226 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.361 -7.065 -13.258 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.682 -7.172 -15.584 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.573 -6.728 -14.600 1.00 2.16 C ATOM 0 H PHE A 11 -9.152 -7.587 -14.272 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.799 -7.830 -11.824 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.650 -9.476 -14.390 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.503 -10.024 -12.961 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.092 -8.108 -11.865 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -11.889 -8.297 -15.985 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -15.049 -6.722 -12.499 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -13.847 -6.911 -16.619 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.425 -6.125 -14.876 1.00 2.16 H new ATOM 143 N ASN A 12 -8.080 -9.426 -12.718 1.00 1.97 N ATOM 144 CA ASN A 12 -7.008 -10.294 -12.234 1.00 2.02 C ATOM 145 C ASN A 12 -5.901 -9.467 -11.588 1.00 1.88 C ATOM 146 O ASN A 12 -4.924 -9.094 -12.238 1.00 1.90 O ATOM 147 CB ASN A 12 -6.416 -11.110 -13.386 1.00 2.19 C ATOM 148 CG ASN A 12 -6.003 -10.175 -14.517 1.00 2.61 C ATOM 149 OD1 ASN A 12 -6.812 -9.381 -15.000 1.00 3.12 O ATOM 150 ND2 ASN A 12 -4.782 -10.219 -14.973 1.00 3.11 N ATOM 0 H ASN A 12 -7.903 -8.994 -13.625 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.434 -10.971 -11.493 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -5.553 -11.678 -13.037 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -7.148 -11.832 -13.747 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -4.497 -9.596 -15.729 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -4.112 -10.876 -14.574 1.00 3.11 H new ATOM 157 N LEU A 13 -6.067 -9.185 -10.299 1.00 1.77 N ATOM 158 CA LEU A 13 -5.078 -8.400 -9.566 1.00 1.64 C ATOM 159 C LEU A 13 -3.764 -9.167 -9.459 1.00 1.72 C ATOM 160 O LEU A 13 -3.752 -10.382 -9.256 1.00 1.94 O ATOM 161 CB LEU A 13 -5.585 -8.080 -8.160 1.00 1.56 C ATOM 162 CG LEU A 13 -6.866 -7.253 -8.260 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.666 -7.392 -6.965 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.507 -5.781 -8.481 1.00 1.39 C ATOM 0 H LEU A 13 -6.869 -9.485 -9.744 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.913 -7.471 -10.111 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.776 -9.002 -7.611 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.826 -7.530 -7.604 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.465 -7.612 -9.097 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.580 -6.802 -7.037 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.922 -8.440 -6.806 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.068 -7.034 -6.127 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.420 -5.190 -8.552 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -5.908 -5.423 -7.644 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -5.937 -5.680 -9.404 1.00 1.39 H new ATOM 176 N ALA A 14 -2.656 -8.444 -9.598 1.00 1.59 N ATOM 177 CA ALA A 14 -1.337 -9.065 -9.516 1.00 1.66 C ATOM 178 C ALA A 14 -1.070 -9.566 -8.100 1.00 1.65 C ATOM 179 O ALA A 14 -1.456 -8.932 -7.119 1.00 1.57 O ATOM 180 CB ALA A 14 -0.247 -8.064 -9.903 1.00 1.59 C ATOM 0 H ALA A 14 -2.644 -7.438 -9.766 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.319 -9.906 -10.209 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.729 -8.545 -9.836 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.413 -7.722 -10.924 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.279 -7.211 -9.225 1.00 1.59 H new ATOM 186 N ASN A 15 -0.404 -10.713 -8.007 1.00 1.79 N ATOM 187 CA ASN A 15 -0.087 -11.296 -6.706 1.00 1.82 C ATOM 188 C ASN A 15 1.383 -11.071 -6.369 1.00 1.80 C ATOM 189 O ASN A 15 1.743 -10.846 -5.214 1.00 1.76 O ATOM 190 CB ASN A 15 -0.375 -12.799 -6.706 1.00 2.04 C ATOM 191 CG ASN A 15 -1.855 -13.032 -6.989 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.499 -12.229 -7.664 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.439 -14.096 -6.509 1.00 2.78 N ATOM 0 H ASN A 15 -0.076 -11.253 -8.808 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.712 -10.809 -5.957 1.00 1.82 H new ATOM 0 HB2 ASN A 15 0.234 -13.297 -7.461 1.00 2.04 H new ATOM 0 HB3 ASN A 15 -0.105 -13.232 -5.743 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.428 -14.262 -6.693 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -1.906 -14.762 -5.950 1.00 2.78 H new ATOM 200 N ARG A 16 2.227 -11.134 -7.394 1.00 1.88 N ATOM 201 CA ARG A 16 3.660 -10.935 -7.201 1.00 1.89 C ATOM 202 C ARG A 16 3.969 -9.450 -7.032 1.00 1.70 C ATOM 203 O ARG A 16 3.305 -8.593 -7.614 1.00 1.66 O ATOM 204 CB ARG A 16 4.444 -11.476 -8.399 1.00 2.03 C ATOM 205 CG ARG A 16 4.835 -12.932 -8.139 1.00 2.27 C ATOM 206 CD ARG A 16 3.781 -13.863 -8.745 1.00 2.52 C ATOM 207 NE ARG A 16 4.183 -14.290 -10.088 1.00 3.05 N ATOM 208 CZ ARG A 16 3.500 -15.218 -10.774 1.00 3.51 C ATOM 209 NH1 ARG A 16 2.434 -15.791 -10.269 1.00 3.65 N ATOM 210 NH2 ARG A 16 3.906 -15.559 -11.967 1.00 4.27 N ATOM 0 H ARG A 16 1.948 -11.319 -8.357 1.00 1.88 H new ATOM 0 HA ARG A 16 3.958 -11.475 -6.302 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.840 -11.407 -9.304 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.337 -10.873 -8.565 1.00 2.03 H new ATOM 0 HG2 ARG A 16 5.812 -13.140 -8.575 1.00 2.27 H new ATOM 0 HG3 ARG A 16 4.919 -13.111 -7.067 1.00 2.27 H new ATOM 0 HD2 ARG A 16 3.647 -14.735 -8.105 1.00 2.52 H new ATOM 0 HD3 ARG A 16 2.820 -13.351 -8.792 1.00 2.52 H new ATOM 0 HE ARG A 16 5.008 -13.868 -10.514 1.00 3.05 H new ATOM 0 HH11 ARG A 16 2.109 -15.533 -9.337 1.00 3.65 H new ATOM 0 HH12 ARG A 16 1.929 -16.495 -10.808 1.00 3.65 H new ATOM 0 HH21 ARG A 16 4.735 -15.121 -12.368 1.00 4.27 H new ATOM 0 HH22 ARG A 16 3.394 -16.264 -12.498 1.00 4.27 H new ATOM 224 N LYS A 17 4.984 -9.157 -6.225 1.00 1.67 N ATOM 225 CA LYS A 17 5.374 -7.771 -5.981 1.00 1.53 C ATOM 226 C LYS A 17 6.158 -7.219 -7.167 1.00 1.51 C ATOM 227 O LYS A 17 7.120 -7.829 -7.634 1.00 1.61 O ATOM 228 CB LYS A 17 6.234 -7.669 -4.719 1.00 1.59 C ATOM 229 CG LYS A 17 5.515 -8.343 -3.550 1.00 1.98 C ATOM 230 CD LYS A 17 6.032 -7.767 -2.230 1.00 2.07 C ATOM 231 CE LYS A 17 4.969 -7.944 -1.145 1.00 2.71 C ATOM 232 NZ LYS A 17 5.631 -8.032 0.188 1.00 3.18 N ATOM 0 H LYS A 17 5.546 -9.852 -5.733 1.00 1.67 H new ATOM 0 HA LYS A 17 4.464 -7.186 -5.846 1.00 1.53 H new ATOM 0 HB2 LYS A 17 7.201 -8.144 -4.887 1.00 1.59 H new ATOM 0 HB3 LYS A 17 6.429 -6.623 -4.484 1.00 1.59 H new ATOM 0 HG2 LYS A 17 4.440 -8.185 -3.631 1.00 1.98 H new ATOM 0 HG3 LYS A 17 5.682 -9.420 -3.579 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.953 -8.271 -1.937 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.271 -6.710 -2.351 1.00 2.07 H new ATOM 0 HE2 LYS A 17 4.273 -7.106 -1.163 1.00 2.71 H new ATOM 0 HE3 LYS A 17 4.387 -8.846 -1.334 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 4.909 -8.152 0.927 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 6.279 -8.846 0.201 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 6.168 -7.159 0.367 1.00 3.18 H new ATOM 246 N ILE A 18 5.732 -6.055 -7.647 1.00 1.40 N ATOM 247 CA ILE A 18 6.394 -5.415 -8.782 1.00 1.41 C ATOM 248 C ILE A 18 7.515 -4.491 -8.281 1.00 1.34 C ATOM 249 O ILE A 18 7.342 -3.802 -7.277 1.00 1.25 O ATOM 250 CB ILE A 18 5.379 -4.593 -9.583 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.204 -5.490 -9.982 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.038 -4.031 -10.844 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.111 -4.642 -10.637 1.00 1.39 C ATOM 0 H ILE A 18 4.937 -5.537 -7.272 1.00 1.40 H new ATOM 0 HA ILE A 18 6.820 -6.188 -9.422 1.00 1.41 H new ATOM 0 HB ILE A 18 5.022 -3.767 -8.968 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.541 -6.263 -10.672 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.807 -5.998 -9.104 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.309 -3.448 -11.407 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.875 -3.391 -10.563 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.401 -4.852 -11.462 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.275 -5.282 -10.921 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.766 -3.885 -9.932 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.512 -4.154 -11.525 1.00 1.39 H new ATOM 265 N PRO A 19 8.677 -4.456 -8.962 1.00 1.42 N ATOM 266 CA PRO A 19 9.793 -3.592 -8.533 1.00 1.41 C ATOM 267 C PRO A 19 9.588 -2.129 -8.906 1.00 1.34 C ATOM 268 O PRO A 19 8.841 -1.800 -9.827 1.00 1.33 O ATOM 269 CB PRO A 19 10.981 -4.186 -9.275 1.00 1.55 C ATOM 270 CG PRO A 19 10.427 -4.933 -10.481 1.00 1.63 C ATOM 271 CD PRO A 19 8.958 -5.254 -10.182 1.00 1.56 C ATOM 0 HA PRO A 19 9.910 -3.575 -7.449 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.669 -3.402 -9.590 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.541 -4.861 -8.628 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.512 -4.325 -11.382 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.992 -5.848 -10.659 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.307 -4.968 -11.009 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.806 -6.320 -10.010 1.00 1.56 H new ATOM 279 N LEU A 20 10.258 -1.257 -8.161 1.00 1.32 N ATOM 280 CA LEU A 20 10.150 0.182 -8.394 1.00 1.31 C ATOM 281 C LEU A 20 11.042 0.622 -9.550 1.00 1.40 C ATOM 282 O LEU A 20 10.654 1.453 -10.371 1.00 1.43 O ATOM 283 CB LEU A 20 10.549 0.956 -7.134 1.00 1.31 C ATOM 284 CG LEU A 20 9.765 0.427 -5.930 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.253 1.121 -4.657 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.271 0.712 -6.125 1.00 1.19 C ATOM 0 H LEU A 20 10.879 -1.517 -7.395 1.00 1.32 H new ATOM 0 HA LEU A 20 9.112 0.397 -8.647 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.619 0.853 -6.956 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.350 2.019 -7.271 1.00 1.31 H new ATOM 0 HG LEU A 20 9.921 -0.648 -5.841 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.695 0.744 -3.800 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.315 0.918 -4.516 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.098 2.196 -4.747 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.714 0.335 -5.267 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.114 1.787 -6.215 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.921 0.217 -7.031 1.00 1.19 H new ATOM 298 N GLN A 21 12.248 0.066 -9.596 1.00 1.48 N ATOM 299 CA GLN A 21 13.204 0.415 -10.648 1.00 1.59 C ATOM 300 C GLN A 21 12.629 0.124 -12.032 1.00 1.61 C ATOM 301 O GLN A 21 12.969 0.789 -13.010 1.00 1.69 O ATOM 302 CB GLN A 21 14.502 -0.374 -10.473 1.00 1.68 C ATOM 303 CG GLN A 21 15.568 0.179 -11.422 1.00 1.78 C ATOM 304 CD GLN A 21 16.952 -0.212 -10.917 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.805 0.648 -10.694 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.230 -1.473 -10.723 1.00 2.28 N ATOM 0 H GLN A 21 12.588 -0.623 -8.925 1.00 1.48 H new ATOM 0 HA GLN A 21 13.408 1.482 -10.565 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.847 -0.303 -9.441 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.329 -1.430 -10.680 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.413 -0.212 -12.428 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.486 1.264 -11.485 1.00 1.78 H new ATOM 0 HE21 GLN A 21 16.524 -2.185 -10.908 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.154 -1.746 -10.387 1.00 2.28 H new ATOM 315 N ARG A 22 11.760 -0.878 -12.105 1.00 1.58 N ATOM 316 CA ARG A 22 11.148 -1.248 -13.377 1.00 1.64 C ATOM 317 C ARG A 22 9.827 -0.506 -13.604 1.00 1.57 C ATOM 318 O ARG A 22 9.277 -0.532 -14.704 1.00 1.65 O ATOM 319 CB ARG A 22 10.878 -2.752 -13.409 1.00 1.67 C ATOM 320 CG ARG A 22 10.928 -3.251 -14.855 1.00 1.81 C ATOM 321 CD ARG A 22 11.492 -4.674 -14.890 1.00 2.19 C ATOM 322 NE ARG A 22 10.409 -5.658 -14.944 1.00 2.69 N ATOM 323 CZ ARG A 22 10.637 -6.957 -15.179 1.00 3.31 C ATOM 324 NH1 ARG A 22 11.853 -7.411 -15.370 1.00 3.61 N ATOM 325 NH2 ARG A 22 9.631 -7.788 -15.219 1.00 4.07 N ATOM 0 H ARG A 22 11.466 -1.443 -11.309 1.00 1.58 H new ATOM 0 HA ARG A 22 11.845 -0.971 -14.168 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.619 -3.278 -12.806 1.00 1.67 H new ATOM 0 HB3 ARG A 22 9.902 -2.966 -12.973 1.00 1.67 H new ATOM 0 HG2 ARG A 22 9.929 -3.235 -15.290 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.549 -2.588 -15.457 1.00 1.81 H new ATOM 0 HD2 ARG A 22 12.141 -4.792 -15.758 1.00 2.19 H new ATOM 0 HD3 ARG A 22 12.106 -4.849 -14.006 1.00 2.19 H new ATOM 0 HE ARG A 22 9.450 -5.344 -14.798 1.00 2.69 H new ATOM 0 HH11 ARG A 22 12.647 -6.771 -15.341 1.00 3.61 H new ATOM 0 HH12 ARG A 22 12.005 -8.404 -15.547 1.00 3.61 H new ATOM 0 HH21 ARG A 22 8.681 -7.446 -15.072 1.00 4.07 H new ATOM 0 HH22 ARG A 22 9.795 -8.779 -15.397 1.00 4.07 H new ATOM 339 N LEU A 23 9.315 0.148 -12.560 1.00 1.46 N ATOM 340 CA LEU A 23 8.051 0.876 -12.678 1.00 1.41 C ATOM 341 C LEU A 23 8.240 2.181 -13.444 1.00 1.51 C ATOM 342 O LEU A 23 9.282 2.830 -13.360 1.00 1.58 O ATOM 343 CB LEU A 23 7.485 1.193 -11.290 1.00 1.30 C ATOM 344 CG LEU A 23 6.452 0.132 -10.902 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.119 0.267 -9.411 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.179 0.329 -11.734 1.00 1.22 C ATOM 0 H LEU A 23 9.748 0.189 -11.637 1.00 1.46 H new ATOM 0 HA LEU A 23 7.355 0.239 -13.224 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.290 1.218 -10.555 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.024 2.181 -11.291 1.00 1.30 H new ATOM 0 HG LEU A 23 6.859 -0.861 -11.094 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.383 -0.488 -9.133 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.025 0.126 -8.822 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.712 1.259 -9.218 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.443 -0.426 -11.458 1.00 1.22 H new ATOM 0 HD22 LEU A 23 4.770 1.321 -11.543 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.418 0.233 -12.793 1.00 1.22 H new ATOM 358 N GLU A 24 7.201 2.559 -14.184 1.00 1.55 N ATOM 359 CA GLU A 24 7.232 3.794 -14.963 1.00 1.66 C ATOM 360 C GLU A 24 6.130 4.743 -14.494 1.00 1.63 C ATOM 361 O GLU A 24 6.336 5.952 -14.383 1.00 1.71 O ATOM 362 CB GLU A 24 7.034 3.496 -16.451 1.00 1.79 C ATOM 363 CG GLU A 24 7.412 4.728 -17.274 1.00 2.10 C ATOM 364 CD GLU A 24 8.920 4.941 -17.208 1.00 2.48 C ATOM 365 OE1 GLU A 24 9.643 4.068 -17.657 1.00 3.03 O ATOM 366 OE2 GLU A 24 9.331 5.976 -16.709 1.00 2.89 O ATOM 0 H GLU A 24 6.331 2.031 -14.261 1.00 1.55 H new ATOM 0 HA GLU A 24 8.205 4.262 -14.816 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.648 2.646 -16.747 1.00 1.79 H new ATOM 0 HB3 GLU A 24 5.997 3.222 -16.643 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.098 4.597 -18.309 1.00 2.10 H new ATOM 0 HG3 GLU A 24 6.893 5.607 -16.892 1.00 2.10 H new ATOM 373 N SER A 25 4.956 4.176 -14.218 1.00 1.54 N ATOM 374 CA SER A 25 3.817 4.970 -13.758 1.00 1.52 C ATOM 375 C SER A 25 2.614 4.063 -13.519 1.00 1.41 C ATOM 376 O SER A 25 2.559 2.944 -14.027 1.00 1.40 O ATOM 377 CB SER A 25 3.444 6.031 -14.795 1.00 1.67 C ATOM 378 OG SER A 25 3.429 5.439 -16.087 1.00 2.07 O ATOM 0 H SER A 25 4.769 3.177 -14.304 1.00 1.54 H new ATOM 0 HA SER A 25 4.099 5.464 -12.828 1.00 1.52 H new ATOM 0 HB2 SER A 25 2.466 6.454 -14.564 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.161 6.852 -14.767 1.00 1.67 H new ATOM 0 HG SER A 25 3.189 6.116 -16.754 1.00 2.07 H new ATOM 384 N TYR A 26 1.651 4.549 -12.737 1.00 1.39 N ATOM 385 CA TYR A 26 0.459 3.755 -12.445 1.00 1.30 C ATOM 386 C TYR A 26 -0.812 4.522 -12.823 1.00 1.36 C ATOM 387 O TYR A 26 -0.813 5.749 -12.908 1.00 1.44 O ATOM 388 CB TYR A 26 0.442 3.340 -10.954 1.00 1.15 C ATOM 389 CG TYR A 26 -0.069 4.454 -10.056 1.00 1.13 C ATOM 390 CD1 TYR A 26 0.783 5.498 -9.681 1.00 1.74 C ATOM 391 CD2 TYR A 26 -1.392 4.431 -9.596 1.00 1.57 C ATOM 392 CE1 TYR A 26 0.317 6.518 -8.848 1.00 1.73 C ATOM 393 CE2 TYR A 26 -1.859 5.454 -8.762 1.00 1.62 C ATOM 394 CZ TYR A 26 -1.005 6.498 -8.387 1.00 1.19 C ATOM 395 OH TYR A 26 -1.465 7.505 -7.564 1.00 1.28 O ATOM 0 H TYR A 26 1.671 5.471 -12.301 1.00 1.39 H new ATOM 0 HA TYR A 26 0.488 2.848 -13.049 1.00 1.30 H new ATOM 0 HB2 TYR A 26 -0.187 2.458 -10.831 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.449 3.059 -10.645 1.00 1.15 H new ATOM 0 HD1 TYR A 26 1.803 5.516 -10.036 1.00 1.74 H new ATOM 0 HD2 TYR A 26 -2.051 3.625 -9.884 1.00 1.57 H new ATOM 0 HE1 TYR A 26 0.977 7.323 -8.559 1.00 1.73 H new ATOM 0 HE2 TYR A 26 -2.879 5.438 -8.408 1.00 1.62 H new ATOM 0 HH TYR A 26 -1.023 8.347 -7.799 1.00 1.28 H new ATOM 405 N ARG A 27 -1.890 3.776 -13.045 1.00 1.34 N ATOM 406 CA ARG A 27 -3.165 4.386 -13.411 1.00 1.42 C ATOM 407 C ARG A 27 -4.298 3.774 -12.596 1.00 1.32 C ATOM 408 O ARG A 27 -4.778 2.681 -12.896 1.00 1.29 O ATOM 409 CB ARG A 27 -3.452 4.178 -14.899 1.00 1.57 C ATOM 410 CG ARG A 27 -2.581 5.126 -15.726 1.00 1.91 C ATOM 411 CD ARG A 27 -3.348 6.421 -15.994 1.00 2.15 C ATOM 412 NE ARG A 27 -4.324 6.231 -17.070 1.00 2.51 N ATOM 413 CZ ARG A 27 -5.057 7.245 -17.553 1.00 2.96 C ATOM 414 NH1 ARG A 27 -4.931 8.462 -17.081 1.00 3.26 N ATOM 415 NH2 ARG A 27 -5.911 7.015 -18.513 1.00 3.60 N ATOM 0 H ARG A 27 -1.908 2.758 -12.979 1.00 1.34 H new ATOM 0 HA ARG A 27 -3.100 5.454 -13.202 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -3.249 3.144 -15.178 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -4.506 4.363 -15.106 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -1.655 5.343 -15.194 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -2.304 4.653 -16.668 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -3.858 6.742 -15.086 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -2.650 7.213 -16.265 1.00 2.15 H new ATOM 0 HE ARG A 27 -4.450 5.299 -17.464 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -4.265 8.652 -16.332 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -5.499 9.218 -17.463 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -6.015 6.072 -18.888 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -6.474 7.778 -18.888 1.00 3.60 H new ATOM 429 N ARG A 28 -4.718 4.491 -11.558 1.00 1.31 N ATOM 430 CA ARG A 28 -5.796 4.009 -10.700 1.00 1.25 C ATOM 431 C ARG A 28 -7.101 3.923 -11.481 1.00 1.35 C ATOM 432 O ARG A 28 -7.357 4.718 -12.386 1.00 1.48 O ATOM 433 CB ARG A 28 -5.990 4.941 -9.501 1.00 1.26 C ATOM 434 CG ARG A 28 -6.987 4.319 -8.521 1.00 1.25 C ATOM 435 CD ARG A 28 -7.034 5.157 -7.242 1.00 1.52 C ATOM 436 NE ARG A 28 -7.922 6.310 -7.412 1.00 1.69 N ATOM 437 CZ ARG A 28 -8.390 7.010 -6.368 1.00 2.01 C ATOM 438 NH1 ARG A 28 -8.070 6.689 -5.137 1.00 2.51 N ATOM 439 NH2 ARG A 28 -9.177 8.028 -6.582 1.00 2.49 N ATOM 0 H ARG A 28 -4.334 5.398 -11.292 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.521 3.017 -10.343 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -5.035 5.113 -9.004 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -6.354 5.912 -9.838 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.977 4.271 -8.974 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.694 3.295 -8.288 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -7.382 4.543 -6.411 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -6.031 5.499 -6.988 1.00 1.52 H new ATOM 0 HE ARG A 28 -8.193 6.589 -8.355 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.455 5.895 -4.961 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -8.436 7.234 -4.356 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -9.431 8.285 -7.536 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -9.539 8.567 -5.795 1.00 2.49 H new ATOM 453 N ILE A 29 -7.922 2.945 -11.119 1.00 1.33 N ATOM 454 CA ILE A 29 -9.207 2.745 -11.782 1.00 1.45 C ATOM 455 C ILE A 29 -10.325 3.249 -10.860 1.00 1.43 C ATOM 456 O ILE A 29 -10.076 4.055 -9.962 1.00 1.36 O ATOM 457 CB ILE A 29 -9.426 1.254 -12.129 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.086 0.527 -12.346 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.249 1.148 -13.421 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.338 -0.971 -12.518 1.00 1.70 C ATOM 0 H ILE A 29 -7.723 2.279 -10.372 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.218 3.306 -12.717 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.950 0.788 -11.294 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -7.583 0.925 -13.227 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.425 0.700 -11.497 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.405 0.098 -13.668 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.214 1.634 -13.279 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -9.713 1.636 -14.235 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.389 -1.484 -12.672 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.822 -1.363 -11.624 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -8.983 -1.135 -13.381 1.00 1.70 H new ATOM 472 N THR A 30 -11.558 2.788 -11.084 1.00 1.59 N ATOM 473 CA THR A 30 -12.698 3.216 -10.268 1.00 1.64 C ATOM 474 C THR A 30 -13.065 4.659 -10.597 1.00 1.87 C ATOM 475 O THR A 30 -13.542 5.404 -9.742 1.00 2.31 O ATOM 476 CB THR A 30 -12.388 3.106 -8.767 1.00 1.74 C ATOM 477 OG1 THR A 30 -11.364 2.142 -8.567 1.00 2.30 O ATOM 478 CG2 THR A 30 -13.648 2.681 -8.011 1.00 2.22 C ATOM 0 H THR A 30 -11.792 2.122 -11.820 1.00 1.59 H new ATOM 0 HA THR A 30 -13.534 2.556 -10.499 1.00 1.64 H new ATOM 0 HB THR A 30 -12.055 4.074 -8.393 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.943 2.289 -7.694 1.00 2.30 H new ATOM 0 HG21 THR A 30 -13.425 2.604 -6.947 1.00 2.22 H new ATOM 0 HG22 THR A 30 -14.432 3.422 -8.165 1.00 2.22 H new ATOM 0 HG23 THR A 30 -13.986 1.713 -8.382 1.00 2.22 H new ATOM 486 N SER A 31 -12.836 5.043 -11.851 1.00 2.05 N ATOM 487 CA SER A 31 -13.145 6.397 -12.291 1.00 2.29 C ATOM 488 C SER A 31 -14.655 6.608 -12.338 1.00 2.24 C ATOM 489 O SER A 31 -15.152 7.707 -12.089 1.00 2.70 O ATOM 490 CB SER A 31 -12.560 6.657 -13.679 1.00 3.07 C ATOM 491 OG SER A 31 -12.858 7.990 -14.072 1.00 3.47 O ATOM 0 H SER A 31 -12.441 4.440 -12.573 1.00 2.05 H new ATOM 0 HA SER A 31 -12.703 7.092 -11.578 1.00 2.29 H new ATOM 0 HB2 SER A 31 -11.481 6.502 -13.666 1.00 3.07 H new ATOM 0 HB3 SER A 31 -12.975 5.952 -14.399 1.00 3.07 H new ATOM 0 HG SER A 31 -12.483 8.161 -14.961 1.00 3.47 H new ATOM 497 N GLY A 32 -15.379 5.541 -12.663 1.00 2.23 N ATOM 498 CA GLY A 32 -16.835 5.614 -12.743 1.00 2.54 C ATOM 499 C GLY A 32 -17.368 4.674 -13.819 1.00 2.44 C ATOM 500 O GLY A 32 -18.474 4.147 -13.710 1.00 2.68 O ATOM 0 H GLY A 32 -14.986 4.623 -12.874 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -17.270 5.353 -11.778 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -17.140 6.637 -12.964 1.00 2.54 H new ATOM 504 N LYS A 33 -16.568 4.471 -14.863 1.00 2.37 N ATOM 505 CA LYS A 33 -16.968 3.592 -15.959 1.00 2.49 C ATOM 506 C LYS A 33 -16.779 2.130 -15.568 1.00 2.30 C ATOM 507 O LYS A 33 -17.545 1.258 -15.981 1.00 2.48 O ATOM 508 CB LYS A 33 -16.138 3.883 -17.210 1.00 2.87 C ATOM 509 CG LYS A 33 -16.760 5.053 -17.976 1.00 3.62 C ATOM 510 CD LYS A 33 -17.717 4.515 -19.041 1.00 4.07 C ATOM 511 CE LYS A 33 -16.912 3.953 -20.214 1.00 4.74 C ATOM 512 NZ LYS A 33 -16.111 5.045 -20.836 1.00 5.35 N ATOM 0 H LYS A 33 -15.648 4.898 -14.973 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.021 3.778 -16.170 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -15.112 4.122 -16.931 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -16.098 2.999 -17.846 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -17.295 5.708 -17.289 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -15.978 5.652 -18.443 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -18.351 3.737 -18.616 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -18.377 5.310 -19.387 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -16.253 3.156 -19.868 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -17.583 3.514 -20.952 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -15.926 4.815 -21.833 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -16.639 5.939 -20.779 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -15.208 5.144 -20.331 1.00 5.35 H new ATOM 526 N CYS A 34 -15.749 1.870 -14.768 1.00 2.10 N ATOM 527 CA CYS A 34 -15.465 0.506 -14.329 1.00 1.97 C ATOM 528 C CYS A 34 -16.439 0.085 -13.223 1.00 2.00 C ATOM 529 O CYS A 34 -16.926 0.926 -12.467 1.00 2.06 O ATOM 530 CB CYS A 34 -14.034 0.397 -13.798 1.00 1.79 C ATOM 531 SG CYS A 34 -12.909 0.007 -15.163 1.00 1.82 S ATOM 0 H CYS A 34 -15.104 2.576 -14.414 1.00 2.10 H new ATOM 0 HA CYS A 34 -15.583 -0.153 -15.190 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -13.738 1.334 -13.326 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -13.977 -0.378 -13.033 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.021 -0.853 -14.761 1.00 1.82 H new ATOM 536 N PRO A 35 -16.739 -1.221 -13.112 1.00 2.03 N ATOM 537 CA PRO A 35 -17.668 -1.723 -12.081 1.00 2.12 C ATOM 538 C PRO A 35 -16.991 -1.927 -10.728 1.00 1.98 C ATOM 539 O PRO A 35 -17.572 -1.651 -9.678 1.00 2.08 O ATOM 540 CB PRO A 35 -18.113 -3.057 -12.667 1.00 2.27 C ATOM 541 CG PRO A 35 -17.021 -3.509 -13.631 1.00 2.22 C ATOM 542 CD PRO A 35 -16.186 -2.277 -13.993 1.00 2.06 C ATOM 0 HA PRO A 35 -18.481 -1.026 -11.876 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -18.260 -3.795 -11.878 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -19.066 -2.951 -13.186 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.396 -4.274 -13.170 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.459 -3.952 -14.526 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.125 -2.441 -13.807 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.288 -2.017 -15.046 1.00 2.06 H new ATOM 550 N GLN A 36 -15.757 -2.416 -10.769 1.00 1.80 N ATOM 551 CA GLN A 36 -15.003 -2.660 -9.542 1.00 1.69 C ATOM 552 C GLN A 36 -13.897 -1.622 -9.378 1.00 1.54 C ATOM 553 O GLN A 36 -13.634 -0.825 -10.278 1.00 1.55 O ATOM 554 CB GLN A 36 -14.377 -4.056 -9.568 1.00 1.77 C ATOM 555 CG GLN A 36 -15.474 -5.106 -9.746 1.00 1.97 C ATOM 556 CD GLN A 36 -15.964 -5.568 -8.379 1.00 2.66 C ATOM 557 OE1 GLN A 36 -16.168 -4.755 -7.478 1.00 3.13 O ATOM 558 NE2 GLN A 36 -16.166 -6.840 -8.167 1.00 3.28 N ATOM 0 H GLN A 36 -15.260 -2.650 -11.629 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.695 -2.587 -8.703 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.656 -4.127 -10.382 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -13.832 -4.238 -8.642 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -16.302 -4.688 -10.319 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -15.091 -5.955 -10.312 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -15.997 -7.515 -8.913 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -16.493 -7.159 -7.255 1.00 3.28 H new ATOM 567 N LYS A 37 -13.252 -1.643 -8.215 1.00 1.47 N ATOM 568 CA LYS A 37 -12.172 -0.700 -7.936 1.00 1.36 C ATOM 569 C LYS A 37 -10.830 -1.423 -7.900 1.00 1.24 C ATOM 570 O LYS A 37 -10.735 -2.564 -7.445 1.00 1.26 O ATOM 571 CB LYS A 37 -12.401 -0.007 -6.590 1.00 1.41 C ATOM 572 CG LYS A 37 -12.604 -1.062 -5.501 1.00 2.00 C ATOM 573 CD LYS A 37 -12.491 -0.403 -4.124 1.00 2.27 C ATOM 574 CE LYS A 37 -12.995 -1.371 -3.052 1.00 2.94 C ATOM 575 NZ LYS A 37 -12.510 -0.925 -1.715 1.00 3.31 N ATOM 0 H LYS A 37 -13.455 -2.295 -7.457 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.162 0.045 -8.731 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.548 0.625 -6.344 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -13.273 0.644 -6.648 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.582 -1.531 -5.612 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.858 -1.851 -5.601 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -11.455 -0.129 -3.924 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -13.074 0.518 -4.101 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -14.084 -1.407 -3.062 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -12.640 -2.380 -3.262 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -12.852 -1.582 -0.985 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -11.470 -0.912 -1.710 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -12.869 0.031 -1.516 1.00 3.31 H new ATOM 589 N ALA A 38 -9.792 -0.748 -8.385 1.00 1.19 N ATOM 590 CA ALA A 38 -8.455 -1.336 -8.407 1.00 1.12 C ATOM 591 C ALA A 38 -7.442 -0.342 -8.967 1.00 1.08 C ATOM 592 O ALA A 38 -7.778 0.800 -9.281 1.00 1.13 O ATOM 593 CB ALA A 38 -8.441 -2.600 -9.271 1.00 1.22 C ATOM 0 H ALA A 38 -9.848 0.197 -8.765 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.184 -1.591 -7.383 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.438 -3.026 -9.277 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.142 -3.328 -8.862 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.734 -2.347 -10.290 1.00 1.22 H new ATOM 599 N VAL A 39 -6.195 -0.792 -9.089 1.00 1.06 N ATOM 600 CA VAL A 39 -5.131 0.059 -9.617 1.00 1.05 C ATOM 601 C VAL A 39 -4.386 -0.664 -10.733 1.00 1.10 C ATOM 602 O VAL A 39 -4.411 -1.890 -10.827 1.00 1.14 O ATOM 603 CB VAL A 39 -4.135 0.429 -8.508 1.00 0.95 C ATOM 604 CG1 VAL A 39 -3.069 1.385 -9.054 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.879 1.118 -7.365 1.00 0.98 C ATOM 0 H VAL A 39 -5.898 -1.733 -8.832 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.587 0.968 -10.009 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.655 -0.481 -8.148 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.368 1.641 -8.259 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.532 0.903 -9.870 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.548 2.293 -9.421 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.173 1.381 -6.577 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.361 2.022 -7.737 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.635 0.443 -6.964 1.00 0.98 H new ATOM 615 N ILE A 40 -3.713 0.116 -11.571 1.00 1.16 N ATOM 616 CA ILE A 40 -2.945 -0.450 -12.676 1.00 1.25 C ATOM 617 C ILE A 40 -1.520 0.086 -12.636 1.00 1.21 C ATOM 618 O ILE A 40 -1.296 1.272 -12.389 1.00 1.20 O ATOM 619 CB ILE A 40 -3.576 -0.098 -14.026 1.00 1.40 C ATOM 620 CG1 ILE A 40 -5.076 -0.408 -13.992 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.913 -0.932 -15.124 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.741 0.153 -15.250 1.00 1.73 C ATOM 0 H ILE A 40 -3.683 1.134 -11.509 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.942 -1.534 -12.566 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.431 0.963 -14.228 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.234 -1.485 -13.933 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.529 0.030 -13.102 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.359 -0.685 -16.088 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.845 -0.714 -15.152 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -3.062 -1.992 -14.916 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.808 -0.067 -15.226 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.594 1.232 -15.289 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.295 -0.306 -16.133 1.00 1.73 H new ATOM 634 N PHE A 41 -0.555 -0.798 -12.868 1.00 1.24 N ATOM 635 CA PHE A 41 0.849 -0.396 -12.838 1.00 1.23 C ATOM 636 C PHE A 41 1.506 -0.583 -14.198 1.00 1.38 C ATOM 637 O PHE A 41 1.164 -1.490 -14.956 1.00 1.49 O ATOM 638 CB PHE A 41 1.615 -1.219 -11.803 1.00 1.17 C ATOM 639 CG PHE A 41 1.289 -0.706 -10.424 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.591 0.615 -10.086 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.682 -1.548 -9.488 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.286 1.099 -8.809 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.377 -1.067 -8.209 1.00 0.87 C ATOM 644 CZ PHE A 41 0.679 0.259 -7.870 1.00 0.85 C ATOM 0 H PHE A 41 -0.714 -1.784 -13.076 1.00 1.24 H new ATOM 0 HA PHE A 41 0.881 0.660 -12.571 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.345 -2.272 -11.886 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.687 -1.149 -11.986 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.060 1.264 -10.811 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.448 -2.569 -9.751 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.519 2.121 -8.549 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -0.091 -1.717 -7.484 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.443 0.632 -6.884 1.00 0.85 H new ATOM 654 N LYS A 42 2.469 0.286 -14.483 1.00 1.40 N ATOM 655 CA LYS A 42 3.201 0.220 -15.742 1.00 1.55 C ATOM 656 C LYS A 42 4.689 0.071 -15.459 1.00 1.55 C ATOM 657 O LYS A 42 5.231 0.697 -14.549 1.00 1.50 O ATOM 658 CB LYS A 42 2.962 1.484 -16.574 1.00 1.64 C ATOM 659 CG LYS A 42 3.668 1.362 -17.929 1.00 2.00 C ATOM 660 CD LYS A 42 3.110 2.413 -18.891 1.00 2.06 C ATOM 661 CE LYS A 42 3.915 3.706 -18.757 1.00 2.75 C ATOM 662 NZ LYS A 42 3.120 4.844 -19.298 1.00 2.95 N ATOM 0 H LYS A 42 2.760 1.041 -13.862 1.00 1.40 H new ATOM 0 HA LYS A 42 2.845 -0.641 -16.307 1.00 1.55 H new ATOM 0 HB2 LYS A 42 1.893 1.634 -16.724 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.334 2.357 -16.038 1.00 1.64 H new ATOM 0 HG2 LYS A 42 4.742 1.500 -17.805 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.521 0.363 -18.339 1.00 2.00 H new ATOM 0 HD2 LYS A 42 3.160 2.046 -19.916 1.00 2.06 H new ATOM 0 HD3 LYS A 42 2.059 2.602 -18.671 1.00 2.06 H new ATOM 0 HE2 LYS A 42 4.163 3.886 -17.711 1.00 2.75 H new ATOM 0 HE3 LYS A 42 4.858 3.618 -19.297 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 3.667 5.724 -19.207 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 2.905 4.672 -20.301 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 2.232 4.932 -18.764 1.00 2.95 H new ATOM 676 N THR A 43 5.337 -0.770 -16.248 1.00 1.64 N ATOM 677 CA THR A 43 6.766 -1.006 -16.077 1.00 1.67 C ATOM 678 C THR A 43 7.550 -0.370 -17.222 1.00 1.80 C ATOM 679 O THR A 43 6.990 0.347 -18.052 1.00 1.84 O ATOM 680 CB THR A 43 7.058 -2.510 -16.045 1.00 1.74 C ATOM 681 OG1 THR A 43 6.735 -3.079 -17.305 1.00 1.89 O ATOM 682 CG2 THR A 43 6.218 -3.172 -14.952 1.00 1.67 C ATOM 0 H THR A 43 4.904 -1.297 -17.006 1.00 1.64 H new ATOM 0 HA THR A 43 7.074 -0.556 -15.133 1.00 1.67 H new ATOM 0 HB THR A 43 8.115 -2.671 -15.833 1.00 1.74 H new ATOM 0 HG1 THR A 43 6.923 -4.041 -17.287 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.427 -4.242 -14.930 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.468 -2.734 -13.986 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.160 -3.013 -15.160 1.00 1.67 H new ATOM 690 N LYS A 44 8.850 -0.641 -17.259 1.00 1.88 N ATOM 691 CA LYS A 44 9.705 -0.091 -18.308 1.00 2.01 C ATOM 692 C LYS A 44 9.609 -0.907 -19.604 1.00 2.17 C ATOM 693 O LYS A 44 10.244 -0.568 -20.603 1.00 2.32 O ATOM 694 CB LYS A 44 11.163 -0.069 -17.847 1.00 2.03 C ATOM 695 CG LYS A 44 11.952 0.936 -18.690 1.00 2.23 C ATOM 696 CD LYS A 44 13.373 1.062 -18.137 1.00 2.47 C ATOM 697 CE LYS A 44 14.347 1.325 -19.285 1.00 2.77 C ATOM 698 NZ LYS A 44 15.695 0.802 -18.924 1.00 3.19 N ATOM 0 H LYS A 44 9.333 -1.232 -16.582 1.00 1.88 H new ATOM 0 HA LYS A 44 9.358 0.923 -18.507 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.218 0.203 -16.793 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.601 -1.063 -17.943 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.983 0.610 -19.730 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.457 1.907 -18.675 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.421 1.874 -17.412 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.652 0.149 -17.612 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.991 0.844 -20.196 1.00 2.77 H new ATOM 0 HE3 LYS A 44 14.403 2.394 -19.490 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 16.358 0.981 -19.705 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 16.035 1.281 -18.065 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 15.635 -0.221 -18.749 1.00 3.19 H new ATOM 712 N LEU A 45 8.818 -1.984 -19.589 1.00 2.17 N ATOM 713 CA LEU A 45 8.672 -2.819 -20.779 1.00 2.34 C ATOM 714 C LEU A 45 7.444 -2.409 -21.597 1.00 2.39 C ATOM 715 O LEU A 45 6.943 -3.186 -22.410 1.00 2.52 O ATOM 716 CB LEU A 45 8.531 -4.287 -20.380 1.00 2.37 C ATOM 717 CG LEU A 45 9.917 -4.925 -20.276 1.00 2.46 C ATOM 718 CD1 LEU A 45 9.822 -6.228 -19.480 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.445 -5.224 -21.681 1.00 2.68 C ATOM 0 H LEU A 45 8.279 -2.292 -18.780 1.00 2.17 H new ATOM 0 HA LEU A 45 9.565 -2.682 -21.388 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.010 -4.367 -19.426 1.00 2.37 H new ATOM 0 HB3 LEU A 45 7.929 -4.819 -21.117 1.00 2.37 H new ATOM 0 HG LEU A 45 10.596 -4.239 -19.769 1.00 2.46 H new ATOM 0 HD11 LEU A 45 10.810 -6.682 -19.406 1.00 2.44 H new ATOM 0 HD12 LEU A 45 9.444 -6.017 -18.480 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.144 -6.915 -19.986 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.433 -5.679 -21.609 1.00 2.68 H new ATOM 0 HD22 LEU A 45 9.766 -5.910 -22.187 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.513 -4.296 -22.249 1.00 2.68 H new ATOM 731 N ALA A 46 6.963 -1.185 -21.379 1.00 2.31 N ATOM 732 CA ALA A 46 5.795 -0.692 -22.110 1.00 2.37 C ATOM 733 C ALA A 46 4.589 -1.601 -21.885 1.00 2.36 C ATOM 734 O ALA A 46 3.730 -1.741 -22.755 1.00 2.48 O ATOM 735 CB ALA A 46 6.093 -0.625 -23.609 1.00 2.57 C ATOM 0 H ALA A 46 7.358 -0.523 -20.711 1.00 2.31 H new ATOM 0 HA ALA A 46 5.567 0.306 -21.736 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.214 -0.257 -24.139 1.00 2.57 H new ATOM 0 HB2 ALA A 46 6.931 0.049 -23.784 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.346 -1.620 -23.975 1.00 2.57 H new ATOM 741 N LYS A 47 4.534 -2.217 -20.707 1.00 2.22 N ATOM 742 CA LYS A 47 3.425 -3.112 -20.380 1.00 2.20 C ATOM 743 C LYS A 47 2.701 -2.623 -19.130 1.00 2.02 C ATOM 744 O LYS A 47 3.239 -1.843 -18.346 1.00 1.89 O ATOM 745 CB LYS A 47 3.938 -4.536 -20.138 1.00 2.26 C ATOM 746 CG LYS A 47 2.937 -5.549 -20.705 1.00 2.67 C ATOM 747 CD LYS A 47 3.375 -5.971 -22.109 1.00 2.87 C ATOM 748 CE LYS A 47 4.257 -7.218 -22.015 1.00 3.20 C ATOM 749 NZ LYS A 47 4.535 -7.733 -23.386 1.00 3.49 N ATOM 0 H LYS A 47 5.233 -2.116 -19.971 1.00 2.22 H new ATOM 0 HA LYS A 47 2.734 -3.116 -21.223 1.00 2.20 H new ATOM 0 HB2 LYS A 47 4.911 -4.668 -20.611 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.077 -4.706 -19.070 1.00 2.26 H new ATOM 0 HG2 LYS A 47 2.878 -6.421 -20.054 1.00 2.67 H new ATOM 0 HG3 LYS A 47 1.940 -5.110 -20.741 1.00 2.67 H new ATOM 0 HD2 LYS A 47 2.501 -6.176 -22.728 1.00 2.87 H new ATOM 0 HD3 LYS A 47 3.923 -5.160 -22.590 1.00 2.87 H new ATOM 0 HE2 LYS A 47 5.192 -6.978 -21.508 1.00 3.20 H new ATOM 0 HE3 LYS A 47 3.760 -7.985 -21.421 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 5.134 -8.581 -23.324 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 3.639 -7.977 -23.854 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 5.026 -7.002 -23.939 1.00 3.49 H new ATOM 763 N ASP A 48 1.470 -3.093 -18.957 1.00 2.03 N ATOM 764 CA ASP A 48 0.671 -2.701 -17.800 1.00 1.88 C ATOM 765 C ASP A 48 0.196 -3.932 -17.037 1.00 1.86 C ATOM 766 O ASP A 48 0.072 -5.020 -17.600 1.00 2.00 O ATOM 767 CB ASP A 48 -0.548 -1.887 -18.240 1.00 1.92 C ATOM 768 CG ASP A 48 -0.093 -0.717 -19.105 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.910 -0.110 -18.767 1.00 2.28 O ATOM 770 OD2 ASP A 48 -0.755 -0.444 -20.093 1.00 2.27 O ATOM 0 H ASP A 48 1.007 -3.739 -19.596 1.00 2.03 H new ATOM 0 HA ASP A 48 1.299 -2.091 -17.151 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -1.238 -2.519 -18.799 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -1.088 -1.519 -17.367 1.00 1.92 H new ATOM 775 N ILE A 49 -0.068 -3.747 -15.747 1.00 1.70 N ATOM 776 CA ILE A 49 -0.531 -4.848 -14.907 1.00 1.69 C ATOM 777 C ILE A 49 -1.590 -4.354 -13.934 1.00 1.56 C ATOM 778 O ILE A 49 -1.696 -3.161 -13.652 1.00 1.46 O ATOM 779 CB ILE A 49 0.632 -5.457 -14.117 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.759 -5.829 -15.079 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.165 -6.715 -13.382 1.00 1.71 C ATOM 782 CD1 ILE A 49 2.610 -4.594 -15.374 1.00 2.11 C ATOM 0 H ILE A 49 0.029 -2.854 -15.264 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.957 -5.612 -15.558 1.00 1.69 H new ATOM 0 HB ILE A 49 0.989 -4.727 -13.391 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.378 -6.614 -14.644 1.00 1.80 H new ATOM 0 HG13 ILE A 49 1.344 -6.227 -16.005 1.00 1.80 H new ATOM 0 HG21 ILE A 49 0.999 -7.141 -12.823 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.639 -6.456 -12.693 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.198 -7.445 -14.105 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.413 -4.861 -16.060 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.987 -3.823 -15.827 1.00 2.11 H new ATOM 0 HD13 ILE A 49 3.037 -4.216 -14.445 1.00 2.11 H new ATOM 794 N CYS A 50 -2.372 -5.294 -13.425 1.00 1.60 N ATOM 795 CA CYS A 50 -3.432 -4.963 -12.478 1.00 1.51 C ATOM 796 C CYS A 50 -2.936 -5.125 -11.045 1.00 1.38 C ATOM 797 O CYS A 50 -2.206 -6.064 -10.727 1.00 1.44 O ATOM 798 CB CYS A 50 -4.645 -5.869 -12.690 1.00 1.63 C ATOM 799 SG CYS A 50 -5.276 -5.646 -14.371 1.00 1.82 S ATOM 0 H CYS A 50 -2.296 -6.286 -13.648 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.721 -3.926 -12.648 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.367 -6.911 -12.529 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.422 -5.631 -11.964 1.00 1.63 H new ATOM 804 N ALA A 51 -3.339 -4.195 -10.185 1.00 1.23 N ATOM 805 CA ALA A 51 -2.930 -4.237 -8.784 1.00 1.13 C ATOM 806 C ALA A 51 -4.057 -3.753 -7.877 1.00 1.06 C ATOM 807 O ALA A 51 -4.822 -2.859 -8.236 1.00 1.05 O ATOM 808 CB ALA A 51 -1.701 -3.354 -8.561 1.00 1.03 C ATOM 0 H ALA A 51 -3.943 -3.410 -10.429 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.689 -5.271 -8.538 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.408 -3.396 -7.512 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.879 -3.711 -9.181 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.939 -2.325 -8.831 1.00 1.03 H new ATOM 814 N ASP A 52 -4.144 -4.354 -6.693 1.00 1.07 N ATOM 815 CA ASP A 52 -5.172 -3.983 -5.732 1.00 1.06 C ATOM 816 C ASP A 52 -4.631 -2.930 -4.759 1.00 0.96 C ATOM 817 O ASP A 52 -3.428 -2.879 -4.508 1.00 0.93 O ATOM 818 CB ASP A 52 -5.623 -5.210 -4.940 1.00 1.20 C ATOM 819 CG ASP A 52 -4.413 -5.887 -4.304 1.00 1.59 C ATOM 820 OD1 ASP A 52 -3.709 -5.221 -3.562 1.00 2.22 O ATOM 821 OD2 ASP A 52 -4.208 -7.059 -4.568 1.00 2.15 O ATOM 0 H ASP A 52 -3.518 -5.096 -6.380 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.020 -3.572 -6.279 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.334 -4.915 -4.168 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -6.139 -5.910 -5.598 1.00 1.20 H new ATOM 826 N PRO A 53 -5.503 -2.076 -4.199 1.00 0.98 N ATOM 827 CA PRO A 53 -5.067 -1.028 -3.256 1.00 1.00 C ATOM 828 C PRO A 53 -4.879 -1.533 -1.821 1.00 1.09 C ATOM 829 O PRO A 53 -4.644 -0.746 -0.905 1.00 1.21 O ATOM 830 CB PRO A 53 -6.219 -0.033 -3.327 1.00 1.10 C ATOM 831 CG PRO A 53 -7.450 -0.802 -3.793 1.00 1.13 C ATOM 832 CD PRO A 53 -6.962 -2.091 -4.461 1.00 1.07 C ATOM 0 HA PRO A 53 -4.091 -0.621 -3.519 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.395 0.422 -2.352 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.986 0.777 -4.019 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.102 -1.030 -2.949 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -8.033 -0.204 -4.493 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.439 -2.972 -4.032 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.179 -2.098 -5.529 1.00 1.07 H new ATOM 840 N LYS A 54 -4.986 -2.850 -1.627 1.00 1.09 N ATOM 841 CA LYS A 54 -4.822 -3.421 -0.292 1.00 1.23 C ATOM 842 C LYS A 54 -3.525 -4.230 -0.185 1.00 1.25 C ATOM 843 O LYS A 54 -3.360 -5.027 0.739 1.00 1.42 O ATOM 844 CB LYS A 54 -6.002 -4.334 0.042 1.00 1.34 C ATOM 845 CG LYS A 54 -7.216 -3.484 0.423 1.00 1.87 C ATOM 846 CD LYS A 54 -8.499 -4.218 0.030 1.00 2.30 C ATOM 847 CE LYS A 54 -9.594 -3.919 1.056 1.00 2.83 C ATOM 848 NZ LYS A 54 -10.476 -5.110 1.202 1.00 3.39 N ATOM 0 H LYS A 54 -5.182 -3.528 -2.363 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.780 -2.592 0.414 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.241 -4.964 -0.814 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -5.739 -5.000 0.864 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.212 -3.286 1.495 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -7.169 -2.518 -0.080 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.821 -3.903 -0.963 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.316 -5.291 -0.019 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.147 -3.664 2.017 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -10.179 -3.056 0.738 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -11.220 -4.907 1.899 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -10.912 -5.333 0.285 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -9.912 -5.922 1.524 1.00 3.39 H new ATOM 862 N LYS A 55 -2.606 -4.023 -1.129 1.00 1.14 N ATOM 863 CA LYS A 55 -1.339 -4.750 -1.103 1.00 1.19 C ATOM 864 C LYS A 55 -0.230 -3.869 -0.534 1.00 1.18 C ATOM 865 O LYS A 55 -0.352 -2.645 -0.485 1.00 1.12 O ATOM 866 CB LYS A 55 -0.950 -5.207 -2.514 1.00 1.15 C ATOM 867 CG LYS A 55 -1.413 -6.650 -2.732 1.00 1.31 C ATOM 868 CD LYS A 55 -0.588 -7.594 -1.852 1.00 1.80 C ATOM 869 CE LYS A 55 -1.485 -8.710 -1.313 1.00 2.02 C ATOM 870 NZ LYS A 55 -0.779 -9.429 -0.215 1.00 2.31 N ATOM 0 H LYS A 55 -2.712 -3.371 -1.906 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.466 -5.625 -0.466 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.405 -4.552 -3.258 1.00 1.15 H new ATOM 0 HB3 LYS A 55 0.130 -5.137 -2.645 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.472 -6.743 -2.490 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.301 -6.924 -3.781 1.00 1.31 H new ATOM 0 HD2 LYS A 55 0.233 -8.020 -2.429 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -0.143 -7.040 -1.025 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -2.422 -8.292 -0.945 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -1.739 -9.405 -2.113 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -1.389 -10.188 0.151 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 0.104 -9.840 -0.581 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -0.558 -8.762 0.551 1.00 2.31 H new ATOM 884 N LYS A 56 0.853 -4.509 -0.100 1.00 1.29 N ATOM 885 CA LYS A 56 1.980 -3.782 0.471 1.00 1.34 C ATOM 886 C LYS A 56 2.841 -3.171 -0.628 1.00 1.24 C ATOM 887 O LYS A 56 3.260 -2.016 -0.537 1.00 1.23 O ATOM 888 CB LYS A 56 2.844 -4.714 1.322 1.00 1.51 C ATOM 889 CG LYS A 56 2.044 -5.182 2.539 1.00 2.15 C ATOM 890 CD LYS A 56 1.815 -4.003 3.485 1.00 2.42 C ATOM 891 CE LYS A 56 1.734 -4.511 4.926 1.00 3.16 C ATOM 892 NZ LYS A 56 3.088 -4.459 5.547 1.00 3.69 N ATOM 0 H LYS A 56 0.972 -5.521 -0.133 1.00 1.29 H new ATOM 0 HA LYS A 56 1.578 -2.986 1.098 1.00 1.34 H new ATOM 0 HB2 LYS A 56 3.163 -5.573 0.731 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.747 -4.196 1.645 1.00 1.51 H new ATOM 0 HG2 LYS A 56 1.088 -5.597 2.221 1.00 2.15 H new ATOM 0 HG3 LYS A 56 2.581 -5.977 3.056 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.627 -3.282 3.388 1.00 2.42 H new ATOM 0 HD3 LYS A 56 0.894 -3.484 3.219 1.00 2.42 H new ATOM 0 HE2 LYS A 56 1.035 -3.901 5.499 1.00 3.16 H new ATOM 0 HE3 LYS A 56 1.354 -5.532 4.942 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 3.034 -4.804 6.527 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 3.742 -5.058 5.004 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 3.434 -3.478 5.544 1.00 3.69 H new ATOM 906 N TRP A 57 3.101 -3.956 -1.668 1.00 1.22 N ATOM 907 CA TRP A 57 3.916 -3.476 -2.777 1.00 1.16 C ATOM 908 C TRP A 57 3.126 -2.486 -3.628 1.00 1.02 C ATOM 909 O TRP A 57 3.697 -1.585 -4.243 1.00 0.98 O ATOM 910 CB TRP A 57 4.414 -4.637 -3.650 1.00 1.22 C ATOM 911 CG TRP A 57 3.262 -5.409 -4.215 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.643 -6.443 -3.601 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.596 -5.238 -5.500 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.635 -6.913 -4.424 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.567 -6.203 -5.605 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.783 -4.346 -6.572 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.751 -6.281 -6.735 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.964 -4.424 -7.711 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.950 -5.390 -7.791 1.00 1.20 C ATOM 0 H TRP A 57 2.765 -4.914 -1.766 1.00 1.22 H new ATOM 0 HA TRP A 57 4.785 -2.972 -2.355 1.00 1.16 H new ATOM 0 HB2 TRP A 57 5.031 -4.250 -4.461 1.00 1.22 H new ATOM 0 HB3 TRP A 57 5.046 -5.299 -3.057 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.894 -6.837 -2.627 1.00 1.32 H new ATOM 0 HE1 TRP A 57 1.018 -7.689 -4.187 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.560 -3.598 -6.519 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.029 -7.026 -6.792 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.116 -3.736 -8.530 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.324 -5.444 -8.669 1.00 1.20 H new ATOM 930 N VAL A 58 1.803 -2.645 -3.642 1.00 0.97 N ATOM 931 CA VAL A 58 0.954 -1.738 -4.404 1.00 0.87 C ATOM 932 C VAL A 58 0.877 -0.399 -3.681 1.00 0.89 C ATOM 933 O VAL A 58 0.916 0.663 -4.301 1.00 0.88 O ATOM 934 CB VAL A 58 -0.461 -2.314 -4.567 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.338 -1.333 -5.358 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.382 -3.646 -5.320 1.00 0.93 C ATOM 0 H VAL A 58 1.305 -3.382 -3.142 1.00 0.97 H new ATOM 0 HA VAL A 58 1.387 -1.606 -5.396 1.00 0.87 H new ATOM 0 HB VAL A 58 -0.900 -2.472 -3.582 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.339 -1.749 -5.469 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.396 -0.385 -4.824 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.902 -1.168 -6.343 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.384 -4.058 -5.437 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.061 -3.483 -6.303 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.234 -4.347 -4.756 1.00 0.93 H new ATOM 946 N GLN A 59 0.771 -0.466 -2.357 1.00 0.99 N ATOM 947 CA GLN A 59 0.697 0.747 -1.555 1.00 1.08 C ATOM 948 C GLN A 59 1.994 1.525 -1.689 1.00 1.13 C ATOM 949 O GLN A 59 1.995 2.731 -1.937 1.00 1.21 O ATOM 950 CB GLN A 59 0.457 0.412 -0.081 1.00 1.22 C ATOM 951 CG GLN A 59 -0.087 1.646 0.642 1.00 1.67 C ATOM 952 CD GLN A 59 -0.054 1.409 2.148 1.00 2.01 C ATOM 953 OE1 GLN A 59 0.960 1.658 2.799 1.00 2.67 O ATOM 954 NE2 GLN A 59 -1.114 0.938 2.745 1.00 2.31 N ATOM 0 H GLN A 59 0.735 -1.335 -1.824 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.137 1.349 -1.916 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.250 -0.414 0.005 1.00 1.22 H new ATOM 0 HB3 GLN A 59 1.387 0.085 0.385 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.510 2.522 0.388 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.107 1.850 0.318 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -1.954 0.732 2.205 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -1.103 0.776 3.752 1.00 2.31 H new ATOM 963 N ASP A 60 3.102 0.811 -1.544 1.00 1.13 N ATOM 964 CA ASP A 60 4.411 1.432 -1.677 1.00 1.20 C ATOM 965 C ASP A 60 4.612 1.878 -3.121 1.00 1.12 C ATOM 966 O ASP A 60 5.237 2.902 -3.393 1.00 1.20 O ATOM 967 CB ASP A 60 5.519 0.447 -1.288 1.00 1.26 C ATOM 968 CG ASP A 60 6.620 1.184 -0.532 1.00 1.41 C ATOM 969 OD1 ASP A 60 7.118 2.166 -1.057 1.00 1.87 O ATOM 970 OD2 ASP A 60 6.950 0.755 0.562 1.00 1.75 O ATOM 0 H ASP A 60 3.121 -0.188 -1.337 1.00 1.13 H new ATOM 0 HA ASP A 60 4.461 2.293 -1.010 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.109 -0.350 -0.667 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.930 -0.024 -2.181 1.00 1.26 H new ATOM 975 N SER A 61 4.060 1.092 -4.044 1.00 1.01 N ATOM 976 CA SER A 61 4.166 1.407 -5.462 1.00 0.96 C ATOM 977 C SER A 61 3.431 2.707 -5.761 1.00 0.98 C ATOM 978 O SER A 61 3.987 3.631 -6.352 1.00 1.05 O ATOM 979 CB SER A 61 3.566 0.286 -6.310 1.00 0.90 C ATOM 980 OG SER A 61 4.566 -0.688 -6.577 1.00 0.96 O ATOM 0 H SER A 61 3.540 0.240 -3.835 1.00 1.01 H new ATOM 0 HA SER A 61 5.222 1.514 -5.710 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.727 -0.172 -5.787 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.177 0.690 -7.245 1.00 0.90 H new ATOM 0 HG SER A 61 4.598 -1.334 -5.841 1.00 0.96 H new ATOM 986 N MET A 62 2.169 2.769 -5.339 1.00 0.97 N ATOM 987 CA MET A 62 1.365 3.966 -5.562 1.00 1.03 C ATOM 988 C MET A 62 1.985 5.164 -4.851 1.00 1.17 C ATOM 989 O MET A 62 2.093 6.252 -5.417 1.00 1.25 O ATOM 990 CB MET A 62 -0.061 3.760 -5.045 1.00 1.03 C ATOM 991 CG MET A 62 -1.022 4.663 -5.820 1.00 1.58 C ATOM 992 SD MET A 62 -2.418 5.114 -4.759 1.00 1.92 S ATOM 993 CE MET A 62 -3.603 3.918 -5.423 1.00 1.85 C ATOM 0 H MET A 62 1.688 2.015 -4.848 1.00 0.97 H new ATOM 0 HA MET A 62 1.336 4.156 -6.635 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.353 2.716 -5.160 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.109 3.989 -3.980 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.503 5.560 -6.156 1.00 1.58 H new ATOM 0 HG3 MET A 62 -1.381 4.149 -6.712 1.00 1.58 H new ATOM 0 HE1 MET A 62 -4.597 4.136 -5.033 1.00 1.85 H new ATOM 0 HE2 MET A 62 -3.617 3.985 -6.511 1.00 1.85 H new ATOM 0 HE3 MET A 62 -3.309 2.911 -5.126 1.00 1.85 H new ATOM 1003 N LYS A 63 2.402 4.949 -3.607 1.00 1.24 N ATOM 1004 CA LYS A 63 3.021 6.019 -2.834 1.00 1.40 C ATOM 1005 C LYS A 63 4.346 6.414 -3.473 1.00 1.44 C ATOM 1006 O LYS A 63 4.720 7.586 -3.500 1.00 1.58 O ATOM 1007 CB LYS A 63 3.275 5.566 -1.394 1.00 1.47 C ATOM 1008 CG LYS A 63 3.484 6.791 -0.502 1.00 1.72 C ATOM 1009 CD LYS A 63 3.923 6.340 0.892 1.00 1.92 C ATOM 1010 CE LYS A 63 5.451 6.343 0.972 1.00 2.24 C ATOM 1011 NZ LYS A 63 5.921 7.670 1.463 1.00 2.73 N ATOM 0 H LYS A 63 2.324 4.057 -3.119 1.00 1.24 H new ATOM 0 HA LYS A 63 2.344 6.873 -2.824 1.00 1.40 H new ATOM 0 HB2 LYS A 63 2.431 4.979 -1.032 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.152 4.920 -1.354 1.00 1.47 H new ATOM 0 HG2 LYS A 63 4.238 7.447 -0.938 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.561 7.367 -0.435 1.00 1.72 H new ATOM 0 HD2 LYS A 63 3.507 7.005 1.649 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.539 5.341 1.100 1.00 1.92 H new ATOM 0 HE2 LYS A 63 5.792 5.554 1.642 1.00 2.24 H new ATOM 0 HE3 LYS A 63 5.877 6.135 -0.009 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 6.960 7.672 1.517 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 5.607 8.414 0.807 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 5.525 7.851 2.407 1.00 2.73 H new ATOM 1025 N TYR A 64 5.043 5.413 -3.998 1.00 1.34 N ATOM 1026 CA TYR A 64 6.324 5.640 -4.653 1.00 1.39 C ATOM 1027 C TYR A 64 6.125 6.515 -5.889 1.00 1.43 C ATOM 1028 O TYR A 64 6.790 7.538 -6.058 1.00 1.56 O ATOM 1029 CB TYR A 64 6.949 4.288 -5.051 1.00 1.30 C ATOM 1030 CG TYR A 64 8.199 4.484 -5.885 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.313 5.135 -5.344 1.00 1.54 C ATOM 1032 CD2 TYR A 64 8.233 4.013 -7.202 1.00 1.43 C ATOM 1033 CE1 TYR A 64 10.464 5.314 -6.122 1.00 1.59 C ATOM 1034 CE2 TYR A 64 9.381 4.192 -7.980 1.00 1.50 C ATOM 1035 CZ TYR A 64 10.498 4.842 -7.441 1.00 1.48 C ATOM 1036 OH TYR A 64 11.632 5.018 -8.208 1.00 1.57 O ATOM 0 H TYR A 64 4.743 4.438 -3.983 1.00 1.34 H new ATOM 0 HA TYR A 64 6.997 6.152 -3.965 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.193 3.720 -4.154 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.223 3.700 -5.613 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.286 5.499 -4.328 1.00 1.54 H new ATOM 0 HD2 TYR A 64 7.372 3.511 -7.618 1.00 1.43 H new ATOM 0 HE1 TYR A 64 11.325 5.816 -5.705 1.00 1.59 H new ATOM 0 HE2 TYR A 64 9.406 3.829 -8.997 1.00 1.50 H new ATOM 0 HH TYR A 64 11.489 4.631 -9.097 1.00 1.57 H new ATOM 1046 N LEU A 65 5.205 6.099 -6.746 1.00 1.34 N ATOM 1047 CA LEU A 65 4.922 6.846 -7.962 1.00 1.41 C ATOM 1048 C LEU A 65 4.312 8.196 -7.617 1.00 1.53 C ATOM 1049 O LEU A 65 4.643 9.221 -8.215 1.00 1.67 O ATOM 1050 CB LEU A 65 3.961 6.064 -8.853 1.00 1.32 C ATOM 1051 CG LEU A 65 4.714 4.897 -9.487 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.729 3.985 -10.217 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.740 5.443 -10.478 1.00 1.41 C ATOM 0 H LEU A 65 4.646 5.255 -6.624 1.00 1.34 H new ATOM 0 HA LEU A 65 5.858 7.001 -8.498 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.119 5.696 -8.267 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.551 6.713 -9.627 1.00 1.32 H new ATOM 0 HG LEU A 65 5.222 4.324 -8.711 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.269 3.153 -10.668 1.00 1.21 H new ATOM 0 HD12 LEU A 65 2.996 3.600 -9.508 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.218 4.551 -10.996 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.282 4.615 -10.935 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.229 6.014 -11.253 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.443 6.091 -9.954 1.00 1.41 H new ATOM 1065 N ASP A 66 3.422 8.181 -6.635 1.00 1.50 N ATOM 1066 CA ASP A 66 2.766 9.406 -6.195 1.00 1.63 C ATOM 1067 C ASP A 66 3.788 10.366 -5.597 1.00 1.79 C ATOM 1068 O ASP A 66 3.654 11.585 -5.705 1.00 1.95 O ATOM 1069 CB ASP A 66 1.698 9.096 -5.144 1.00 1.59 C ATOM 1070 CG ASP A 66 0.409 8.668 -5.837 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.004 9.351 -6.764 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.153 7.664 -5.433 1.00 1.88 O ATOM 0 H ASP A 66 3.138 7.341 -6.130 1.00 1.50 H new ATOM 0 HA ASP A 66 2.294 9.867 -7.063 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.046 8.305 -4.480 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.516 9.975 -4.525 1.00 1.59 H new ATOM 1077 N GLN A 67 4.813 9.801 -4.961 1.00 1.77 N ATOM 1078 CA GLN A 67 5.856 10.616 -4.346 1.00 1.93 C ATOM 1079 C GLN A 67 6.656 11.355 -5.416 1.00 1.94 C ATOM 1080 O GLN A 67 7.145 12.463 -5.190 1.00 1.94 O ATOM 1081 CB GLN A 67 6.808 9.738 -3.526 1.00 1.99 C ATOM 1082 CG GLN A 67 6.340 9.698 -2.069 1.00 2.39 C ATOM 1083 CD GLN A 67 7.550 9.590 -1.147 1.00 2.65 C ATOM 1084 OE1 GLN A 67 8.106 10.602 -0.720 1.00 3.11 O ATOM 1085 NE2 GLN A 67 7.996 8.410 -0.813 1.00 3.00 N ATOM 0 H GLN A 67 4.942 8.794 -4.859 1.00 1.77 H new ATOM 0 HA GLN A 67 5.374 11.340 -3.689 1.00 1.93 H new ATOM 0 HB2 GLN A 67 6.835 8.729 -3.938 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.823 10.132 -3.582 1.00 1.99 H new ATOM 0 HG2 GLN A 67 5.770 10.597 -1.834 1.00 2.39 H new ATOM 0 HG3 GLN A 67 5.674 8.849 -1.913 1.00 2.39 H new ATOM 0 HE21 GLN A 67 7.535 7.572 -1.167 1.00 3.00 H new ATOM 0 HE22 GLN A 67 8.805 8.326 -0.198 1.00 3.00 H new