USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=13 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 25 SER OG : rot -170:sc= 0 USER MOD Set 1.2: A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.732 X(o=-0.73,f=-0.76) USER MOD Single : A 15 ASN : amide:sc= -0.374 X(o=-0.37,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.0361) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot -32:sc= -1.3 USER MOD Single : A 30 THR OG1 : rot -44:sc= 0.336 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 120:sc= -2.17! USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -145:sc= -0.431 (180deg=-1.6!) USER MOD Single : A 43 THR OG1 : rot 17:sc= -2.19 USER MOD Single : A 44 LYS NZ :NH3+ -118:sc= -0.119 (180deg=-0.705) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 144:sc= -0.0392 (180deg=-0.526) 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 K(o=0,f=-1.4!) USER MOD Single : A 61 SER OG : rot 90:sc= 0.336 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0224) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.469 -4.814 -14.803 1.00 1.73 N ATOM 114 CA CYS A 10 -8.784 -5.858 -14.036 1.00 1.73 C ATOM 115 C CYS A 10 -9.750 -6.515 -13.058 1.00 1.76 C ATOM 116 O CYS A 10 -10.463 -5.837 -12.317 1.00 2.04 O ATOM 117 CB CYS A 10 -7.597 -5.281 -13.260 1.00 1.70 C ATOM 118 SG CYS A 10 -6.494 -4.421 -14.406 1.00 2.06 S ATOM 0 HA CYS A 10 -8.415 -6.602 -14.743 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.950 -4.593 -12.492 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.059 -6.080 -12.750 1.00 1.70 H new ATOM 123 N PHE A 11 -9.782 -7.846 -13.078 1.00 1.84 N ATOM 124 CA PHE A 11 -10.685 -8.583 -12.198 1.00 1.87 C ATOM 125 C PHE A 11 -9.932 -9.537 -11.269 1.00 1.89 C ATOM 126 O PHE A 11 -10.454 -9.931 -10.227 1.00 2.03 O ATOM 127 CB PHE A 11 -11.685 -9.393 -13.026 1.00 2.02 C ATOM 128 CG PHE A 11 -12.798 -8.488 -13.494 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.571 -7.789 -12.559 1.00 2.39 C ATOM 130 CD2 PHE A 11 -13.057 -8.347 -14.863 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.604 -6.949 -12.994 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.090 -7.507 -15.297 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.863 -6.809 -14.362 1.00 2.16 C ATOM 0 H PHE A 11 -9.203 -8.428 -13.683 1.00 1.84 H new ATOM 0 HA PHE A 11 -11.205 -7.845 -11.587 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -11.184 -9.844 -13.882 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -12.092 -10.209 -12.429 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.371 -7.897 -11.503 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -12.460 -8.886 -15.584 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -15.201 -6.409 -12.274 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.290 -7.398 -16.353 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.660 -6.162 -14.697 1.00 2.16 H new ATOM 143 N ASN A 12 -8.710 -9.925 -11.648 1.00 1.97 N ATOM 144 CA ASN A 12 -7.940 -10.851 -10.811 1.00 2.02 C ATOM 145 C ASN A 12 -6.649 -10.232 -10.282 1.00 1.88 C ATOM 146 O ASN A 12 -5.777 -10.945 -9.783 1.00 1.90 O ATOM 147 CB ASN A 12 -7.601 -12.123 -11.591 1.00 2.19 C ATOM 148 CG ASN A 12 -7.106 -13.195 -10.627 1.00 2.61 C ATOM 149 OD1 ASN A 12 -7.820 -13.585 -9.703 1.00 3.12 O ATOM 150 ND2 ASN A 12 -5.913 -13.698 -10.787 1.00 3.11 N ATOM 0 H ASN A 12 -8.243 -9.623 -12.503 1.00 1.97 H new ATOM 0 HA ASN A 12 -8.572 -11.091 -9.956 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -8.481 -12.479 -12.127 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -6.837 -11.911 -12.339 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -5.572 -14.415 -10.146 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -5.322 -13.375 -11.553 1.00 3.11 H new ATOM 157 N LEU A 13 -6.562 -8.901 -10.350 1.00 1.77 N ATOM 158 CA LEU A 13 -5.395 -8.145 -9.839 1.00 1.64 C ATOM 159 C LEU A 13 -4.066 -8.885 -10.093 1.00 1.72 C ATOM 160 O LEU A 13 -3.986 -9.757 -10.957 1.00 1.94 O ATOM 161 CB LEU A 13 -5.587 -7.886 -8.338 1.00 1.56 C ATOM 162 CG LEU A 13 -6.985 -7.279 -8.096 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.663 -8.003 -6.937 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.857 -5.788 -7.767 1.00 1.39 C ATOM 0 H LEU A 13 -7.289 -8.312 -10.756 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.336 -7.199 -10.378 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.481 -8.817 -7.781 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.816 -7.207 -7.974 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.586 -7.395 -8.998 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.650 -7.573 -6.767 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.764 -9.061 -7.178 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.059 -7.893 -6.036 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.848 -5.366 -7.597 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.251 -5.664 -6.869 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.381 -5.271 -8.600 1.00 1.39 H new ATOM 176 N ALA A 14 -3.025 -8.526 -9.342 1.00 1.59 N ATOM 177 CA ALA A 14 -1.725 -9.174 -9.508 1.00 1.66 C ATOM 178 C ALA A 14 -1.212 -9.690 -8.169 1.00 1.65 C ATOM 179 O ALA A 14 -1.413 -9.065 -7.127 1.00 1.57 O ATOM 180 CB ALA A 14 -0.702 -8.195 -10.087 1.00 1.59 C ATOM 0 H ALA A 14 -3.054 -7.802 -8.624 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.855 -10.009 -10.196 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.258 -8.698 -10.202 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -1.046 -7.842 -11.059 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.588 -7.346 -9.413 1.00 1.59 H new ATOM 186 N ASN A 15 -0.544 -10.839 -8.208 1.00 1.79 N ATOM 187 CA ASN A 15 -0.001 -11.436 -6.991 1.00 1.82 C ATOM 188 C ASN A 15 1.503 -11.195 -6.908 1.00 1.80 C ATOM 189 O ASN A 15 2.058 -11.008 -5.825 1.00 1.76 O ATOM 190 CB ASN A 15 -0.267 -12.943 -6.966 1.00 2.04 C ATOM 191 CG ASN A 15 -1.599 -13.213 -6.275 1.00 2.36 C ATOM 192 OD1 ASN A 15 -1.708 -14.130 -5.460 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.630 -12.462 -6.553 1.00 2.78 N ATOM 0 H ASN A 15 -0.366 -11.371 -9.060 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.493 -10.969 -6.138 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.286 -13.337 -7.982 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.538 -13.456 -6.440 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.525 -12.635 -6.095 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -2.540 -11.702 -7.228 1.00 2.78 H new ATOM 200 N ARG A 16 2.153 -11.198 -8.067 1.00 1.88 N ATOM 201 CA ARG A 16 3.596 -10.977 -8.121 1.00 1.89 C ATOM 202 C ARG A 16 3.909 -9.493 -7.961 1.00 1.70 C ATOM 203 O ARG A 16 3.485 -8.664 -8.766 1.00 1.66 O ATOM 204 CB ARG A 16 4.163 -11.469 -9.457 1.00 2.03 C ATOM 205 CG ARG A 16 5.550 -12.079 -9.234 1.00 2.27 C ATOM 206 CD ARG A 16 5.404 -13.501 -8.689 1.00 2.52 C ATOM 207 NE ARG A 16 6.457 -14.369 -9.222 1.00 3.05 N ATOM 208 CZ ARG A 16 6.364 -15.707 -9.187 1.00 3.51 C ATOM 209 NH1 ARG A 16 5.317 -16.303 -8.667 1.00 3.65 N ATOM 210 NH2 ARG A 16 7.333 -16.429 -9.679 1.00 4.27 N ATOM 0 H ARG A 16 1.710 -11.349 -8.973 1.00 1.88 H new ATOM 0 HA ARG A 16 4.056 -11.536 -7.306 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.495 -12.210 -9.896 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.228 -10.641 -10.163 1.00 2.03 H new ATOM 0 HG2 ARG A 16 6.107 -12.093 -10.171 1.00 2.27 H new ATOM 0 HG3 ARG A 16 6.119 -11.467 -8.534 1.00 2.27 H new ATOM 0 HD2 ARG A 16 5.454 -13.486 -7.600 1.00 2.52 H new ATOM 0 HD3 ARG A 16 4.426 -13.900 -8.957 1.00 2.52 H new ATOM 0 HE ARG A 16 7.287 -13.942 -9.633 1.00 3.05 H new ATOM 0 HH11 ARG A 16 4.554 -15.748 -8.280 1.00 3.65 H new ATOM 0 HH12 ARG A 16 5.266 -17.322 -8.650 1.00 3.65 H new ATOM 0 HH21 ARG A 16 8.151 -15.975 -10.085 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.272 -17.447 -9.657 1.00 4.27 H new ATOM 224 N LYS A 17 4.652 -9.165 -6.907 1.00 1.67 N ATOM 225 CA LYS A 17 5.014 -7.774 -6.645 1.00 1.53 C ATOM 226 C LYS A 17 5.817 -7.196 -7.808 1.00 1.51 C ATOM 227 O LYS A 17 6.517 -7.917 -8.519 1.00 1.61 O ATOM 228 CB LYS A 17 5.840 -7.663 -5.359 1.00 1.59 C ATOM 229 CG LYS A 17 7.088 -8.544 -5.464 1.00 1.98 C ATOM 230 CD LYS A 17 7.485 -9.032 -4.070 1.00 2.07 C ATOM 231 CE LYS A 17 8.849 -9.722 -4.138 1.00 2.71 C ATOM 232 NZ LYS A 17 9.926 -8.692 -4.167 1.00 3.18 N ATOM 0 H LYS A 17 5.012 -9.835 -6.227 1.00 1.67 H new ATOM 0 HA LYS A 17 4.090 -7.207 -6.530 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.129 -6.626 -5.191 1.00 1.59 H new ATOM 0 HB3 LYS A 17 5.239 -7.969 -4.503 1.00 1.59 H new ATOM 0 HG2 LYS A 17 6.892 -9.395 -6.117 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.907 -7.981 -5.911 1.00 1.98 H new ATOM 0 HD2 LYS A 17 7.525 -8.192 -3.377 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.734 -9.724 -3.688 1.00 2.07 H new ATOM 0 HE2 LYS A 17 8.981 -10.377 -3.277 1.00 2.71 H new ATOM 0 HE3 LYS A 17 8.907 -10.349 -5.027 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 10.677 -8.993 -4.821 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 9.531 -7.785 -4.488 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 10.323 -8.578 -3.213 1.00 3.18 H new ATOM 246 N ILE A 18 5.703 -5.884 -7.990 1.00 1.40 N ATOM 247 CA ILE A 18 6.417 -5.204 -9.068 1.00 1.41 C ATOM 248 C ILE A 18 7.515 -4.306 -8.483 1.00 1.34 C ATOM 249 O ILE A 18 7.300 -3.654 -7.461 1.00 1.25 O ATOM 250 CB ILE A 18 5.441 -4.345 -9.879 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.275 -5.214 -10.357 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.159 -3.750 -11.091 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.216 -4.329 -11.019 1.00 1.39 C ATOM 0 H ILE A 18 5.128 -5.273 -7.410 1.00 1.40 H new ATOM 0 HA ILE A 18 6.869 -5.953 -9.718 1.00 1.41 H new ATOM 0 HB ILE A 18 5.065 -3.538 -9.251 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.632 -5.963 -11.064 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.840 -5.752 -9.515 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.461 -3.140 -11.664 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.990 -3.130 -10.754 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.539 -4.555 -11.720 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.386 -4.948 -11.359 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.851 -3.597 -10.298 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.656 -3.811 -11.871 1.00 1.39 H new ATOM 265 N PRO A 19 8.705 -4.249 -9.111 1.00 1.42 N ATOM 266 CA PRO A 19 9.803 -3.407 -8.604 1.00 1.41 C ATOM 267 C PRO A 19 9.633 -1.935 -8.969 1.00 1.34 C ATOM 268 O PRO A 19 8.898 -1.588 -9.893 1.00 1.33 O ATOM 269 CB PRO A 19 11.024 -4.003 -9.289 1.00 1.55 C ATOM 270 CG PRO A 19 10.530 -4.717 -10.540 1.00 1.63 C ATOM 271 CD PRO A 19 9.038 -5.003 -10.345 1.00 1.56 C ATOM 0 HA PRO A 19 9.860 -3.409 -7.515 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.740 -3.223 -9.548 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.537 -4.699 -8.625 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.690 -4.099 -11.423 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.081 -5.644 -10.696 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.448 -4.662 -11.196 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.844 -6.069 -10.230 1.00 1.56 H new ATOM 279 N LEU A 20 10.319 -1.077 -8.221 1.00 1.32 N ATOM 280 CA LEU A 20 10.238 0.362 -8.456 1.00 1.31 C ATOM 281 C LEU A 20 11.137 0.779 -9.614 1.00 1.40 C ATOM 282 O LEU A 20 10.773 1.628 -10.428 1.00 1.43 O ATOM 283 CB LEU A 20 10.655 1.129 -7.200 1.00 1.31 C ATOM 284 CG LEU A 20 9.828 0.644 -6.006 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.449 1.166 -4.708 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.394 1.166 -6.132 1.00 1.19 C ATOM 0 H LEU A 20 10.933 -1.349 -7.453 1.00 1.32 H new ATOM 0 HA LEU A 20 9.204 0.599 -8.706 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.717 0.979 -7.005 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.506 2.199 -7.348 1.00 1.31 H new ATOM 0 HG LEU A 20 9.818 -0.446 -5.991 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.860 0.821 -3.858 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.469 0.794 -4.618 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.460 2.256 -4.723 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.805 0.821 -5.282 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.404 2.256 -6.148 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.951 0.793 -7.056 1.00 1.19 H new ATOM 298 N GLN A 21 12.320 0.177 -9.677 1.00 1.48 N ATOM 299 CA GLN A 21 13.274 0.497 -10.737 1.00 1.59 C ATOM 300 C GLN A 21 12.679 0.203 -12.112 1.00 1.61 C ATOM 301 O GLN A 21 13.012 0.858 -13.100 1.00 1.69 O ATOM 302 CB GLN A 21 14.558 -0.316 -10.565 1.00 1.68 C ATOM 303 CG GLN A 21 15.678 0.313 -11.396 1.00 1.78 C ATOM 304 CD GLN A 21 17.015 0.097 -10.695 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.299 0.729 -9.678 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.861 -0.767 -11.184 1.00 2.28 N ATOM 0 H GLN A 21 12.641 -0.529 -9.014 1.00 1.48 H new ATOM 0 HA GLN A 21 13.503 1.560 -10.666 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.844 -0.345 -9.514 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.393 -1.347 -10.879 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.701 -0.132 -12.391 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.493 1.379 -11.528 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.625 -1.291 -12.027 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.758 -0.919 -10.723 1.00 2.28 H new ATOM 315 N ARG A 22 11.797 -0.787 -12.164 1.00 1.58 N ATOM 316 CA ARG A 22 11.158 -1.161 -13.423 1.00 1.64 C ATOM 317 C ARG A 22 9.831 -0.421 -13.621 1.00 1.57 C ATOM 318 O ARG A 22 9.251 -0.455 -14.705 1.00 1.65 O ATOM 319 CB ARG A 22 10.890 -2.665 -13.448 1.00 1.67 C ATOM 320 CG ARG A 22 10.899 -3.164 -14.895 1.00 1.81 C ATOM 321 CD ARG A 22 10.841 -4.693 -14.907 1.00 2.19 C ATOM 322 NE ARG A 22 9.551 -5.165 -14.396 1.00 2.69 N ATOM 323 CZ ARG A 22 9.155 -6.439 -14.531 1.00 3.31 C ATOM 324 NH1 ARG A 22 9.911 -7.328 -15.130 1.00 3.61 N ATOM 325 NH2 ARG A 22 7.995 -6.803 -14.055 1.00 4.07 N ATOM 0 H ARG A 22 11.509 -1.342 -11.358 1.00 1.58 H new ATOM 0 HA ARG A 22 11.838 -0.885 -14.229 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.649 -3.190 -12.867 1.00 1.67 H new ATOM 0 HB3 ARG A 22 9.928 -2.881 -12.984 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.048 -2.753 -15.438 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.799 -2.819 -15.404 1.00 1.81 H new ATOM 0 HD2 ARG A 22 10.992 -5.060 -15.922 1.00 2.19 H new ATOM 0 HD3 ARG A 22 11.649 -5.098 -14.298 1.00 2.19 H new ATOM 0 HE ARG A 22 8.935 -4.504 -13.923 1.00 2.69 H new ATOM 0 HH11 ARG A 22 10.820 -7.055 -15.504 1.00 3.61 H new ATOM 0 HH12 ARG A 22 9.590 -8.292 -15.222 1.00 3.61 H new ATOM 0 HH21 ARG A 22 7.399 -6.121 -13.586 1.00 4.07 H new ATOM 0 HH22 ARG A 22 7.684 -7.770 -14.152 1.00 4.07 H new ATOM 339 N LEU A 23 9.347 0.241 -12.569 1.00 1.46 N ATOM 340 CA LEU A 23 8.082 0.967 -12.660 1.00 1.41 C ATOM 341 C LEU A 23 8.252 2.262 -13.452 1.00 1.51 C ATOM 342 O LEU A 23 9.232 2.989 -13.287 1.00 1.58 O ATOM 343 CB LEU A 23 7.553 1.302 -11.260 1.00 1.30 C ATOM 344 CG LEU A 23 6.459 0.304 -10.871 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.111 0.477 -9.386 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.214 0.561 -11.725 1.00 1.22 C ATOM 0 H LEU A 23 9.804 0.289 -11.658 1.00 1.46 H new ATOM 0 HA LEU A 23 7.369 0.324 -13.176 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.366 1.266 -10.535 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.156 2.317 -11.244 1.00 1.30 H new ATOM 0 HG LEU A 23 6.814 -0.713 -11.041 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.332 -0.234 -9.110 1.00 1.12 H new ATOM 0 HD12 LEU A 23 6.999 0.296 -8.781 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.754 1.492 -9.212 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.432 -0.148 -11.451 1.00 1.22 H new ATOM 0 HD22 LEU A 23 4.859 1.577 -11.554 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.464 0.437 -12.779 1.00 1.22 H new ATOM 358 N GLU A 24 7.271 2.539 -14.306 1.00 1.55 N ATOM 359 CA GLU A 24 7.295 3.751 -15.121 1.00 1.66 C ATOM 360 C GLU A 24 6.200 4.714 -14.667 1.00 1.63 C ATOM 361 O GLU A 24 6.368 5.933 -14.708 1.00 1.71 O ATOM 362 CB GLU A 24 7.080 3.410 -16.596 1.00 1.79 C ATOM 363 CG GLU A 24 7.773 4.458 -17.469 1.00 2.10 C ATOM 364 CD GLU A 24 9.229 4.060 -17.685 1.00 2.48 C ATOM 365 OE1 GLU A 24 9.972 4.058 -16.717 1.00 2.89 O ATOM 366 OE2 GLU A 24 9.580 3.761 -18.814 1.00 3.03 O ATOM 0 H GLU A 24 6.454 1.946 -14.452 1.00 1.55 H new ATOM 0 HA GLU A 24 8.270 4.222 -14.999 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.479 2.419 -16.813 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.014 3.381 -16.822 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.262 4.543 -18.428 1.00 2.10 H new ATOM 0 HG3 GLU A 24 7.720 5.437 -16.992 1.00 2.10 H new ATOM 373 N SER A 25 5.075 4.150 -14.230 1.00 1.54 N ATOM 374 CA SER A 25 3.952 4.961 -13.766 1.00 1.52 C ATOM 375 C SER A 25 2.819 4.059 -13.284 1.00 1.41 C ATOM 376 O SER A 25 2.973 2.840 -13.197 1.00 1.40 O ATOM 377 CB SER A 25 3.434 5.856 -14.892 1.00 1.67 C ATOM 378 OG SER A 25 2.827 5.048 -15.892 1.00 2.07 O ATOM 0 H SER A 25 4.918 3.143 -14.188 1.00 1.54 H new ATOM 0 HA SER A 25 4.300 5.586 -12.943 1.00 1.52 H new ATOM 0 HB2 SER A 25 2.713 6.573 -14.500 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.254 6.432 -15.321 1.00 1.67 H new ATOM 0 HG SER A 25 2.636 5.594 -16.683 1.00 2.07 H new ATOM 384 N TYR A 26 1.676 4.668 -12.976 1.00 1.39 N ATOM 385 CA TYR A 26 0.525 3.901 -12.509 1.00 1.30 C ATOM 386 C TYR A 26 -0.777 4.645 -12.819 1.00 1.36 C ATOM 387 O TYR A 26 -0.790 5.867 -12.965 1.00 1.44 O ATOM 388 CB TYR A 26 0.645 3.607 -10.997 1.00 1.15 C ATOM 389 CG TYR A 26 0.329 4.834 -10.156 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.015 6.036 -10.374 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.650 4.761 -9.156 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.722 7.162 -9.594 1.00 1.62 C ATOM 393 CE2 TYR A 26 -0.943 5.886 -8.379 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.258 7.087 -8.598 1.00 1.19 C ATOM 395 OH TYR A 26 -0.547 8.197 -7.831 1.00 1.28 O ATOM 0 H TYR A 26 1.523 5.674 -13.040 1.00 1.39 H new ATOM 0 HA TYR A 26 0.507 2.948 -13.038 1.00 1.30 H new ATOM 0 HB2 TYR A 26 -0.034 2.798 -10.729 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.655 3.263 -10.773 1.00 1.15 H new ATOM 0 HD1 TYR A 26 1.770 6.094 -11.144 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.179 3.835 -8.985 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.252 8.088 -9.761 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.698 5.828 -7.609 1.00 1.73 H new ATOM 0 HH TYR A 26 0.264 8.736 -7.717 1.00 1.28 H new ATOM 405 N ARG A 27 -1.866 3.891 -12.918 1.00 1.34 N ATOM 406 CA ARG A 27 -3.166 4.489 -13.213 1.00 1.42 C ATOM 407 C ARG A 27 -4.265 3.823 -12.393 1.00 1.32 C ATOM 408 O ARG A 27 -4.604 2.660 -12.612 1.00 1.29 O ATOM 409 CB ARG A 27 -3.495 4.345 -14.699 1.00 1.57 C ATOM 410 CG ARG A 27 -4.464 5.453 -15.118 1.00 1.91 C ATOM 411 CD ARG A 27 -3.755 6.807 -15.034 1.00 2.15 C ATOM 412 NE ARG A 27 -4.433 7.798 -15.874 1.00 2.51 N ATOM 413 CZ ARG A 27 -4.023 9.073 -15.944 1.00 2.96 C ATOM 414 NH1 ARG A 27 -2.988 9.493 -15.257 1.00 3.26 N ATOM 415 NH2 ARG A 27 -4.667 9.911 -16.711 1.00 3.60 N ATOM 0 H ARG A 27 -1.878 2.878 -12.800 1.00 1.34 H new ATOM 0 HA ARG A 27 -3.114 5.546 -12.952 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.582 4.403 -15.292 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.938 3.368 -14.891 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -4.817 5.277 -16.134 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -5.341 5.448 -14.471 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -3.737 7.150 -14.000 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -2.718 6.701 -15.353 1.00 2.15 H new ATOM 0 HE ARG A 27 -5.243 7.509 -16.423 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -2.479 8.846 -14.655 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -2.692 10.467 -15.324 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -5.473 9.594 -17.249 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -4.364 10.883 -16.772 1.00 3.60 H new ATOM 429 N ARG A 28 -4.821 4.577 -11.449 1.00 1.31 N ATOM 430 CA ARG A 28 -5.889 4.053 -10.602 1.00 1.25 C ATOM 431 C ARG A 28 -7.229 4.164 -11.321 1.00 1.35 C ATOM 432 O ARG A 28 -7.445 5.070 -12.125 1.00 1.48 O ATOM 433 CB ARG A 28 -5.961 4.828 -9.286 1.00 1.26 C ATOM 434 CG ARG A 28 -6.956 4.148 -8.341 1.00 1.25 C ATOM 435 CD ARG A 28 -6.507 4.353 -6.893 1.00 1.52 C ATOM 436 NE ARG A 28 -7.658 4.316 -5.986 1.00 1.69 N ATOM 437 CZ ARG A 28 -8.489 5.358 -5.846 1.00 2.01 C ATOM 438 NH1 ARG A 28 -8.308 6.468 -6.523 1.00 2.51 N ATOM 439 NH2 ARG A 28 -9.497 5.268 -5.022 1.00 2.49 N ATOM 0 H ARG A 28 -4.554 5.542 -11.252 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.672 3.006 -10.389 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.975 4.870 -8.823 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -6.268 5.857 -9.475 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.953 4.563 -8.486 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -7.018 3.083 -8.566 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -5.793 3.578 -6.615 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.993 5.309 -6.798 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.832 3.470 -5.444 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.524 6.549 -7.170 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -8.952 7.250 -6.402 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -9.647 4.410 -4.491 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -10.135 6.056 -4.909 1.00 2.49 H new ATOM 453 N ILE A 29 -8.126 3.229 -11.023 1.00 1.33 N ATOM 454 CA ILE A 29 -9.443 3.231 -11.651 1.00 1.45 C ATOM 455 C ILE A 29 -10.518 3.573 -10.628 1.00 1.43 C ATOM 456 O ILE A 29 -10.694 2.876 -9.628 1.00 1.36 O ATOM 457 CB ILE A 29 -9.769 1.865 -12.257 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.564 1.333 -13.042 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.962 2.005 -13.199 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.836 -0.106 -13.484 1.00 1.70 C ATOM 0 H ILE A 29 -7.969 2.470 -10.360 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.425 3.981 -12.442 1.00 1.45 H new ATOM 0 HB ILE A 29 -10.007 1.167 -11.455 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.377 1.962 -13.912 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.668 1.371 -12.423 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.198 1.034 -13.634 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.824 2.373 -12.642 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.717 2.709 -13.995 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.979 -0.483 -14.042 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -9.002 -0.731 -12.606 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.722 -0.130 -14.119 1.00 1.70 H new ATOM 472 N THR A 30 -11.237 4.651 -10.902 1.00 1.59 N ATOM 473 CA THR A 30 -12.309 5.099 -10.016 1.00 1.64 C ATOM 474 C THR A 30 -13.186 6.129 -10.726 1.00 1.87 C ATOM 475 O THR A 30 -13.720 7.047 -10.103 1.00 2.31 O ATOM 476 CB THR A 30 -11.732 5.736 -8.747 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.665 4.938 -8.255 1.00 2.30 O ATOM 478 CG2 THR A 30 -12.825 5.841 -7.681 1.00 2.22 C ATOM 0 H THR A 30 -11.101 5.233 -11.728 1.00 1.59 H new ATOM 0 HA THR A 30 -12.905 4.228 -9.746 1.00 1.64 H new ATOM 0 HB THR A 30 -11.360 6.733 -8.983 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.922 3.993 -8.286 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.412 6.294 -6.780 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.641 6.458 -8.056 1.00 2.22 H new ATOM 0 HG23 THR A 30 -13.201 4.845 -7.447 1.00 2.22 H new ATOM 486 N SER A 31 -13.319 5.971 -12.041 1.00 2.05 N ATOM 487 CA SER A 31 -14.123 6.895 -12.832 1.00 2.29 C ATOM 488 C SER A 31 -15.604 6.544 -12.737 1.00 2.24 C ATOM 489 O SER A 31 -16.413 7.334 -12.250 1.00 2.70 O ATOM 490 CB SER A 31 -13.695 6.854 -14.299 1.00 3.07 C ATOM 491 OG SER A 31 -14.287 7.945 -14.991 1.00 3.47 O ATOM 0 H SER A 31 -12.884 5.219 -12.576 1.00 2.05 H new ATOM 0 HA SER A 31 -13.966 7.897 -12.433 1.00 2.29 H new ATOM 0 HB2 SER A 31 -12.609 6.907 -14.375 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.001 5.911 -14.753 1.00 3.07 H new ATOM 0 HG SER A 31 -14.013 7.923 -15.932 1.00 3.47 H new ATOM 497 N GLY A 32 -15.949 5.353 -13.213 1.00 2.23 N ATOM 498 CA GLY A 32 -17.340 4.907 -13.184 1.00 2.54 C ATOM 499 C GLY A 32 -17.612 3.868 -14.269 1.00 2.44 C ATOM 500 O GLY A 32 -18.529 3.054 -14.148 1.00 2.68 O ATOM 0 H GLY A 32 -15.295 4.685 -13.619 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -17.568 4.483 -12.206 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -18.001 5.762 -13.322 1.00 2.54 H new ATOM 504 N LYS A 33 -16.810 3.899 -15.333 1.00 2.37 N ATOM 505 CA LYS A 33 -16.985 2.951 -16.431 1.00 2.49 C ATOM 506 C LYS A 33 -16.605 1.543 -15.983 1.00 2.30 C ATOM 507 O LYS A 33 -17.177 0.556 -16.444 1.00 2.48 O ATOM 508 CB LYS A 33 -16.112 3.346 -17.624 1.00 2.87 C ATOM 509 CG LYS A 33 -16.889 4.304 -18.531 1.00 3.62 C ATOM 510 CD LYS A 33 -17.573 3.512 -19.647 1.00 4.07 C ATOM 511 CE LYS A 33 -17.767 4.414 -20.867 1.00 4.74 C ATOM 512 NZ LYS A 33 -19.101 5.073 -20.791 1.00 5.35 N ATOM 0 H LYS A 33 -16.043 4.560 -15.457 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.034 2.969 -16.727 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -15.195 3.822 -17.276 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -15.818 2.458 -18.183 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -17.633 4.849 -17.949 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -16.213 5.045 -18.958 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -16.969 2.645 -19.915 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -18.536 3.136 -19.303 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -16.979 5.167 -20.905 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -17.691 3.827 -21.782 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -19.233 5.686 -21.620 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -19.846 4.348 -20.775 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -19.156 5.646 -19.925 1.00 5.35 H new ATOM 526 N CYS A 34 -15.637 1.462 -15.075 1.00 2.10 N ATOM 527 CA CYS A 34 -15.193 0.167 -14.567 1.00 1.97 C ATOM 528 C CYS A 34 -16.107 -0.296 -13.427 1.00 2.00 C ATOM 529 O CYS A 34 -16.674 0.529 -12.711 1.00 2.06 O ATOM 530 CB CYS A 34 -13.756 0.252 -14.049 1.00 1.79 C ATOM 531 SG CYS A 34 -12.598 0.046 -15.426 1.00 1.82 S ATOM 0 H CYS A 34 -15.150 2.266 -14.680 1.00 2.10 H new ATOM 0 HA CYS A 34 -15.237 -0.549 -15.388 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -13.591 1.213 -13.563 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -13.584 -0.519 -13.298 1.00 1.79 H new ATOM 0 HG CYS A 34 -11.855 1.108 -15.531 1.00 1.82 H new ATOM 536 N PRO A 35 -16.265 -1.618 -13.240 1.00 2.03 N ATOM 537 CA PRO A 35 -17.125 -2.154 -12.169 1.00 2.12 C ATOM 538 C PRO A 35 -16.425 -2.193 -10.813 1.00 1.98 C ATOM 539 O PRO A 35 -17.069 -2.159 -9.764 1.00 2.08 O ATOM 540 CB PRO A 35 -17.420 -3.563 -12.666 1.00 2.27 C ATOM 541 CG PRO A 35 -16.291 -3.950 -13.615 1.00 2.22 C ATOM 542 CD PRO A 35 -15.610 -2.656 -14.069 1.00 2.06 C ATOM 0 HA PRO A 35 -18.010 -1.541 -11.997 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.478 -4.262 -11.831 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.382 -3.597 -13.178 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.577 -4.604 -13.115 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -16.681 -4.499 -14.472 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -14.534 -2.687 -13.899 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -15.760 -2.475 -15.133 1.00 2.06 H new ATOM 550 N GLN A 36 -15.096 -2.267 -10.845 1.00 1.80 N ATOM 551 CA GLN A 36 -14.317 -2.313 -9.610 1.00 1.69 C ATOM 552 C GLN A 36 -13.255 -1.218 -9.607 1.00 1.54 C ATOM 553 O GLN A 36 -12.685 -0.883 -10.645 1.00 1.55 O ATOM 554 CB GLN A 36 -13.633 -3.673 -9.461 1.00 1.77 C ATOM 555 CG GLN A 36 -14.694 -4.772 -9.377 1.00 1.97 C ATOM 556 CD GLN A 36 -15.020 -5.055 -7.915 1.00 2.66 C ATOM 557 OE1 GLN A 36 -16.101 -4.714 -7.435 1.00 3.13 O ATOM 558 NE2 GLN A 36 -14.140 -5.666 -7.169 1.00 3.28 N ATOM 0 H GLN A 36 -14.542 -2.296 -11.701 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.000 -2.157 -8.775 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -12.973 -3.855 -10.309 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -13.012 -3.683 -8.565 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -15.595 -4.464 -9.908 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -14.332 -5.679 -9.862 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -13.244 -5.949 -7.566 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -14.349 -5.860 -6.190 1.00 3.28 H new ATOM 567 N LYS A 37 -12.995 -0.669 -8.424 1.00 1.47 N ATOM 568 CA LYS A 37 -11.995 0.388 -8.287 1.00 1.36 C ATOM 569 C LYS A 37 -10.640 -0.212 -7.928 1.00 1.24 C ATOM 570 O LYS A 37 -10.326 -0.418 -6.755 1.00 1.26 O ATOM 571 CB LYS A 37 -12.407 1.376 -7.194 1.00 1.41 C ATOM 572 CG LYS A 37 -13.641 2.163 -7.651 1.00 2.00 C ATOM 573 CD LYS A 37 -14.905 1.502 -7.096 1.00 2.27 C ATOM 574 CE LYS A 37 -15.176 2.023 -5.684 1.00 2.94 C ATOM 575 NZ LYS A 37 -14.559 1.104 -4.688 1.00 3.31 N ATOM 0 H LYS A 37 -13.457 -0.934 -7.554 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.923 0.912 -9.240 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -12.626 0.841 -6.270 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -11.586 2.060 -6.980 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.576 3.195 -7.305 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -13.683 2.194 -8.740 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -15.755 1.717 -7.744 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -14.784 0.419 -7.078 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -14.767 3.027 -5.571 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -16.250 2.095 -5.512 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -15.160 1.057 -3.841 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -14.468 0.154 -5.102 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -13.617 1.459 -4.425 1.00 3.31 H new ATOM 589 N ALA A 38 -9.841 -0.497 -8.953 1.00 1.19 N ATOM 590 CA ALA A 38 -8.520 -1.082 -8.738 1.00 1.12 C ATOM 591 C ALA A 38 -7.431 -0.171 -9.297 1.00 1.08 C ATOM 592 O ALA A 38 -7.709 0.917 -9.800 1.00 1.13 O ATOM 593 CB ALA A 38 -8.425 -2.447 -9.422 1.00 1.22 C ATOM 0 H ALA A 38 -10.081 -0.335 -9.931 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.376 -1.200 -7.664 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.435 -2.871 -9.253 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.181 -3.115 -9.008 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.592 -2.330 -10.493 1.00 1.22 H new ATOM 599 N VAL A 39 -6.187 -0.634 -9.206 1.00 1.06 N ATOM 600 CA VAL A 39 -5.055 0.140 -9.710 1.00 1.05 C ATOM 601 C VAL A 39 -4.325 -0.642 -10.798 1.00 1.10 C ATOM 602 O VAL A 39 -4.386 -1.870 -10.855 1.00 1.14 O ATOM 603 CB VAL A 39 -4.068 0.464 -8.574 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.884 1.278 -9.113 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.781 1.282 -7.494 1.00 0.98 C ATOM 0 H VAL A 39 -5.938 -1.532 -8.792 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.441 1.071 -10.124 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.701 -0.472 -8.153 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.194 1.500 -8.299 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.366 0.703 -9.880 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.249 2.210 -9.543 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.082 1.511 -6.690 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.153 2.211 -7.927 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.617 0.708 -7.095 1.00 0.98 H new ATOM 615 N ILE A 40 -3.621 0.095 -11.649 1.00 1.16 N ATOM 616 CA ILE A 40 -2.858 -0.519 -12.729 1.00 1.25 C ATOM 617 C ILE A 40 -1.459 0.081 -12.764 1.00 1.21 C ATOM 618 O ILE A 40 -1.293 1.301 -12.745 1.00 1.20 O ATOM 619 CB ILE A 40 -3.533 -0.296 -14.083 1.00 1.40 C ATOM 620 CG1 ILE A 40 -5.013 -0.679 -13.992 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.848 -1.171 -15.133 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.736 -0.230 -15.263 1.00 1.73 C ATOM 0 H ILE A 40 -3.563 1.113 -11.613 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.807 -1.592 -12.542 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.450 0.754 -14.363 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.113 -1.757 -13.865 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.467 -0.212 -13.118 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.324 -1.017 -16.101 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.794 -0.901 -15.200 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.937 -2.219 -14.847 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.789 -0.503 -15.198 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.647 0.851 -15.370 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.288 -0.718 -16.128 1.00 1.73 H new ATOM 634 N PHE A 41 -0.454 -0.784 -12.797 1.00 1.24 N ATOM 635 CA PHE A 41 0.929 -0.320 -12.812 1.00 1.23 C ATOM 636 C PHE A 41 1.552 -0.496 -14.189 1.00 1.38 C ATOM 637 O PHE A 41 1.229 -1.428 -14.924 1.00 1.49 O ATOM 638 CB PHE A 41 1.758 -1.096 -11.790 1.00 1.17 C ATOM 639 CG PHE A 41 1.411 -0.616 -10.404 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.645 0.717 -10.053 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.852 -1.497 -9.473 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.321 1.172 -8.771 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.527 -1.044 -8.188 1.00 0.87 C ATOM 644 CZ PHE A 41 0.762 0.291 -7.838 1.00 0.85 C ATOM 0 H PHE A 41 -0.566 -1.798 -12.814 1.00 1.24 H new ATOM 0 HA PHE A 41 0.924 0.740 -12.558 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.559 -2.164 -11.878 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.821 -0.953 -11.982 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.077 1.396 -10.773 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.671 -2.526 -9.745 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.502 2.202 -8.501 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.096 -1.724 -7.468 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.512 0.641 -6.847 1.00 0.85 H new ATOM 654 N LYS A 42 2.462 0.414 -14.522 1.00 1.40 N ATOM 655 CA LYS A 42 3.148 0.359 -15.808 1.00 1.55 C ATOM 656 C LYS A 42 4.644 0.195 -15.584 1.00 1.55 C ATOM 657 O LYS A 42 5.274 0.984 -14.881 1.00 1.50 O ATOM 658 CB LYS A 42 2.909 1.634 -16.622 1.00 1.64 C ATOM 659 CG LYS A 42 1.421 1.998 -16.605 1.00 2.00 C ATOM 660 CD LYS A 42 1.101 2.889 -17.806 1.00 2.06 C ATOM 661 CE LYS A 42 -0.012 3.870 -17.433 1.00 2.75 C ATOM 662 NZ LYS A 42 0.164 5.136 -18.198 1.00 2.95 N ATOM 0 H LYS A 42 2.740 1.193 -13.924 1.00 1.40 H new ATOM 0 HA LYS A 42 2.750 -0.491 -16.362 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.497 2.454 -16.209 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.244 1.487 -17.649 1.00 1.64 H new ATOM 0 HG2 LYS A 42 0.814 1.093 -16.638 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.173 2.515 -15.678 1.00 2.00 H new ATOM 0 HD2 LYS A 42 1.993 3.435 -18.115 1.00 2.06 H new ATOM 0 HD3 LYS A 42 0.792 2.277 -18.654 1.00 2.06 H new ATOM 0 HE2 LYS A 42 -0.986 3.432 -17.653 1.00 2.75 H new ATOM 0 HE3 LYS A 42 0.012 4.073 -16.362 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 -0.593 5.803 -17.944 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 1.087 5.556 -17.967 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 0.121 4.935 -19.217 1.00 2.95 H new ATOM 676 N THR A 43 5.202 -0.840 -16.191 1.00 1.64 N ATOM 677 CA THR A 43 6.629 -1.114 -16.058 1.00 1.67 C ATOM 678 C THR A 43 7.407 -0.395 -17.158 1.00 1.80 C ATOM 679 O THR A 43 6.843 0.381 -17.927 1.00 1.84 O ATOM 680 CB THR A 43 6.883 -2.622 -16.156 1.00 1.74 C ATOM 681 OG1 THR A 43 6.250 -3.136 -17.320 1.00 1.89 O ATOM 682 CG2 THR A 43 6.309 -3.315 -14.920 1.00 1.67 C ATOM 0 H THR A 43 4.695 -1.502 -16.778 1.00 1.64 H new ATOM 0 HA THR A 43 6.965 -0.753 -15.086 1.00 1.67 H new ATOM 0 HB THR A 43 7.956 -2.806 -16.214 1.00 1.74 H new ATOM 0 HG1 THR A 43 6.032 -2.398 -17.927 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.489 -4.388 -14.988 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.792 -2.922 -14.025 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.236 -3.130 -14.864 1.00 1.67 H new ATOM 690 N LYS A 44 8.710 -0.660 -17.226 1.00 1.88 N ATOM 691 CA LYS A 44 9.554 -0.029 -18.239 1.00 2.01 C ATOM 692 C LYS A 44 9.748 -0.958 -19.437 1.00 2.17 C ATOM 693 O LYS A 44 10.775 -0.912 -20.114 1.00 2.32 O ATOM 694 CB LYS A 44 10.923 0.317 -17.652 1.00 2.03 C ATOM 695 CG LYS A 44 11.593 1.388 -18.516 1.00 2.23 C ATOM 696 CD LYS A 44 13.113 1.244 -18.423 1.00 2.47 C ATOM 697 CE LYS A 44 13.756 1.772 -19.707 1.00 2.77 C ATOM 698 NZ LYS A 44 13.403 0.876 -20.845 1.00 3.19 N ATOM 0 H LYS A 44 9.200 -1.299 -16.600 1.00 1.88 H new ATOM 0 HA LYS A 44 9.055 0.883 -18.568 1.00 2.01 H new ATOM 0 HB2 LYS A 44 10.811 0.677 -16.629 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.548 -0.575 -17.610 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.271 1.288 -19.552 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.290 2.381 -18.183 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.489 1.796 -17.562 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.381 0.198 -18.273 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.411 2.786 -19.908 1.00 2.77 H new ATOM 0 HE3 LYS A 44 14.839 1.820 -19.591 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.270 0.457 -21.238 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 12.774 0.119 -20.509 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 12.919 1.426 -21.583 1.00 3.19 H new ATOM 712 N LEU A 45 8.748 -1.798 -19.695 1.00 2.17 N ATOM 713 CA LEU A 45 8.812 -2.730 -20.814 1.00 2.34 C ATOM 714 C LEU A 45 7.603 -2.559 -21.738 1.00 2.39 C ATOM 715 O LEU A 45 7.259 -3.461 -22.501 1.00 2.52 O ATOM 716 CB LEU A 45 8.839 -4.167 -20.292 1.00 2.37 C ATOM 717 CG LEU A 45 10.287 -4.643 -20.161 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.325 -5.961 -19.387 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.880 -4.855 -21.557 1.00 2.68 C ATOM 0 H LEU A 45 7.889 -1.851 -19.147 1.00 2.17 H new ATOM 0 HA LEU A 45 9.721 -2.520 -21.377 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.340 -4.222 -19.325 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.292 -4.821 -20.971 1.00 2.37 H new ATOM 0 HG LEU A 45 10.869 -3.892 -19.626 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.357 -6.299 -19.294 1.00 2.44 H new ATOM 0 HD12 LEU A 45 9.901 -5.812 -18.394 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.743 -6.713 -19.920 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.912 -5.194 -21.466 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.297 -5.606 -22.090 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.854 -3.916 -22.110 1.00 2.68 H new ATOM 731 N ALA A 46 6.962 -1.391 -21.664 1.00 2.31 N ATOM 732 CA ALA A 46 5.795 -1.115 -22.501 1.00 2.37 C ATOM 733 C ALA A 46 4.664 -2.096 -22.196 1.00 2.36 C ATOM 734 O ALA A 46 3.940 -2.529 -23.094 1.00 2.48 O ATOM 735 CB ALA A 46 6.162 -1.214 -23.984 1.00 2.57 C ATOM 0 H ALA A 46 7.228 -0.629 -21.040 1.00 2.31 H new ATOM 0 HA ALA A 46 5.459 -0.102 -22.279 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.281 -1.006 -24.591 1.00 2.57 H new ATOM 0 HB2 ALA A 46 6.942 -0.489 -24.215 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.524 -2.218 -24.203 1.00 2.57 H new ATOM 741 N LYS A 47 4.515 -2.441 -20.919 1.00 2.22 N ATOM 742 CA LYS A 47 3.462 -3.368 -20.513 1.00 2.20 C ATOM 743 C LYS A 47 2.799 -2.893 -19.224 1.00 2.02 C ATOM 744 O LYS A 47 3.461 -2.411 -18.307 1.00 1.89 O ATOM 745 CB LYS A 47 4.031 -4.771 -20.295 1.00 2.26 C ATOM 746 CG LYS A 47 5.198 -4.703 -19.309 1.00 2.67 C ATOM 747 CD LYS A 47 5.981 -6.017 -19.353 1.00 2.87 C ATOM 748 CE LYS A 47 6.592 -6.296 -17.977 1.00 3.20 C ATOM 749 NZ LYS A 47 6.588 -7.763 -17.720 1.00 3.49 N ATOM 0 H LYS A 47 5.101 -2.098 -20.158 1.00 2.22 H new ATOM 0 HA LYS A 47 2.721 -3.401 -21.312 1.00 2.20 H new ATOM 0 HB2 LYS A 47 3.255 -5.434 -19.911 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.367 -5.190 -21.244 1.00 2.26 H new ATOM 0 HG2 LYS A 47 5.853 -3.869 -19.561 1.00 2.67 H new ATOM 0 HG3 LYS A 47 4.826 -4.523 -18.300 1.00 2.67 H new ATOM 0 HD2 LYS A 47 5.322 -6.835 -19.642 1.00 2.87 H new ATOM 0 HD3 LYS A 47 6.767 -5.959 -20.106 1.00 2.87 H new ATOM 0 HE2 LYS A 47 7.611 -5.911 -17.935 1.00 3.20 H new ATOM 0 HE3 LYS A 47 6.024 -5.779 -17.204 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 7.003 -7.953 -16.785 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 5.610 -8.117 -17.743 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 7.148 -8.245 -18.452 1.00 3.49 H new ATOM 763 N ASP A 48 1.477 -3.037 -19.169 1.00 2.03 N ATOM 764 CA ASP A 48 0.720 -2.622 -17.992 1.00 1.88 C ATOM 765 C ASP A 48 0.311 -3.837 -17.166 1.00 1.86 C ATOM 766 O ASP A 48 0.122 -4.931 -17.698 1.00 2.00 O ATOM 767 CB ASP A 48 -0.538 -1.856 -18.405 1.00 1.92 C ATOM 768 CG ASP A 48 -0.155 -0.708 -19.332 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.436 -0.978 -20.363 1.00 2.27 O ATOM 770 OD2 ASP A 48 -0.459 0.425 -18.996 1.00 2.28 O ATOM 0 H ASP A 48 0.912 -3.435 -19.919 1.00 2.03 H new ATOM 0 HA ASP A 48 1.360 -1.973 -17.394 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -1.235 -2.526 -18.908 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -1.047 -1.470 -17.522 1.00 1.92 H new ATOM 775 N ILE A 49 0.173 -3.630 -15.860 1.00 1.70 N ATOM 776 CA ILE A 49 -0.219 -4.714 -14.966 1.00 1.69 C ATOM 777 C ILE A 49 -1.303 -4.240 -14.008 1.00 1.56 C ATOM 778 O ILE A 49 -1.442 -3.047 -13.743 1.00 1.46 O ATOM 779 CB ILE A 49 0.979 -5.215 -14.156 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.126 -5.561 -15.107 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.576 -6.465 -13.366 1.00 1.71 C ATOM 782 CD1 ILE A 49 3.361 -5.951 -14.295 1.00 2.11 C ATOM 0 H ILE A 49 0.325 -2.732 -15.401 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.600 -5.531 -15.579 1.00 1.69 H new ATOM 0 HB ILE A 49 1.301 -4.437 -13.464 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.834 -6.382 -15.762 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.352 -4.708 -15.746 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.429 -6.822 -12.789 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.242 -6.220 -12.689 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.254 -7.244 -14.057 1.00 1.71 H new ATOM 0 HD11 ILE A 49 4.179 -6.198 -14.972 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.656 -5.117 -13.658 1.00 2.11 H new ATOM 0 HD13 ILE A 49 3.130 -6.817 -13.675 1.00 2.11 H new ATOM 794 N CYS A 50 -2.066 -5.192 -13.492 1.00 1.60 N ATOM 795 CA CYS A 50 -3.144 -4.871 -12.562 1.00 1.51 C ATOM 796 C CYS A 50 -2.675 -5.034 -11.123 1.00 1.38 C ATOM 797 O CYS A 50 -1.752 -5.796 -10.842 1.00 1.44 O ATOM 798 CB CYS A 50 -4.341 -5.791 -12.803 1.00 1.63 C ATOM 799 SG CYS A 50 -4.881 -5.628 -14.521 1.00 1.82 S ATOM 0 H CYS A 50 -1.962 -6.186 -13.698 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.438 -3.835 -12.730 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.068 -6.825 -12.592 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.156 -5.532 -12.127 1.00 1.63 H new ATOM 804 N ALA A 51 -3.314 -4.307 -10.213 1.00 1.23 N ATOM 805 CA ALA A 51 -2.937 -4.388 -8.802 1.00 1.13 C ATOM 806 C ALA A 51 -4.069 -3.910 -7.895 1.00 1.06 C ATOM 807 O ALA A 51 -4.941 -3.146 -8.310 1.00 1.05 O ATOM 808 CB ALA A 51 -1.696 -3.536 -8.535 1.00 1.03 C ATOM 0 H ALA A 51 -4.081 -3.666 -10.418 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.725 -5.434 -8.580 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.427 -3.606 -7.481 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.868 -3.897 -9.146 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.907 -2.497 -8.788 1.00 1.03 H new ATOM 814 N ASP A 52 -4.039 -4.374 -6.644 1.00 1.07 N ATOM 815 CA ASP A 52 -5.055 -4.003 -5.669 1.00 1.06 C ATOM 816 C ASP A 52 -4.515 -2.923 -4.726 1.00 0.96 C ATOM 817 O ASP A 52 -3.316 -2.878 -4.461 1.00 0.93 O ATOM 818 CB ASP A 52 -5.459 -5.222 -4.839 1.00 1.20 C ATOM 819 CG ASP A 52 -4.219 -5.850 -4.213 1.00 1.59 C ATOM 820 OD1 ASP A 52 -3.629 -5.215 -3.355 1.00 2.22 O ATOM 821 OD2 ASP A 52 -3.877 -6.955 -4.601 1.00 2.15 O ATOM 0 H ASP A 52 -3.322 -5.006 -6.287 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.922 -3.620 -6.208 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -6.162 -4.927 -4.060 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.969 -5.951 -5.469 1.00 1.20 H new ATOM 826 N PRO A 53 -5.383 -2.046 -4.200 1.00 0.98 N ATOM 827 CA PRO A 53 -4.944 -0.979 -3.281 1.00 1.00 C ATOM 828 C PRO A 53 -4.740 -1.462 -1.840 1.00 1.09 C ATOM 829 O PRO A 53 -4.448 -0.665 -0.947 1.00 1.21 O ATOM 830 CB PRO A 53 -6.098 0.012 -3.359 1.00 1.10 C ATOM 831 CG PRO A 53 -7.330 -0.768 -3.803 1.00 1.13 C ATOM 832 CD PRO A 53 -6.840 -2.054 -4.474 1.00 1.07 C ATOM 0 HA PRO A 53 -3.973 -0.571 -3.561 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.268 0.482 -2.390 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.873 0.811 -4.066 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -7.966 -0.999 -2.949 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.929 -0.177 -4.496 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.324 -2.936 -4.055 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.048 -2.054 -5.544 1.00 1.07 H new ATOM 840 N LYS A 54 -4.895 -2.768 -1.614 1.00 1.09 N ATOM 841 CA LYS A 54 -4.724 -3.319 -0.272 1.00 1.23 C ATOM 842 C LYS A 54 -3.463 -4.184 -0.177 1.00 1.25 C ATOM 843 O LYS A 54 -3.321 -4.981 0.750 1.00 1.42 O ATOM 844 CB LYS A 54 -5.936 -4.170 0.112 1.00 1.34 C ATOM 845 CG LYS A 54 -7.003 -3.280 0.753 1.00 1.87 C ATOM 846 CD LYS A 54 -7.996 -2.822 -0.317 1.00 2.30 C ATOM 847 CE LYS A 54 -9.182 -2.126 0.351 1.00 2.83 C ATOM 848 NZ LYS A 54 -8.685 -1.018 1.215 1.00 3.39 N ATOM 0 H LYS A 54 -5.135 -3.453 -2.331 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.626 -2.477 0.414 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.342 -4.663 -0.771 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -5.637 -4.955 0.807 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.525 -3.828 1.538 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -6.535 -2.415 1.224 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -7.507 -2.142 -1.014 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.342 -3.678 -0.897 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.861 -1.734 -0.406 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -9.748 -2.841 0.948 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -9.352 -0.221 1.176 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -8.603 -1.353 2.196 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -7.753 -0.705 0.877 1.00 3.39 H new ATOM 862 N LYS A 55 -2.547 -4.025 -1.134 1.00 1.14 N ATOM 863 CA LYS A 55 -1.313 -4.809 -1.117 1.00 1.19 C ATOM 864 C LYS A 55 -0.162 -3.975 -0.561 1.00 1.18 C ATOM 865 O LYS A 55 -0.185 -2.746 -0.612 1.00 1.12 O ATOM 866 CB LYS A 55 -0.956 -5.293 -2.529 1.00 1.15 C ATOM 867 CG LYS A 55 -1.396 -6.750 -2.703 1.00 1.31 C ATOM 868 CD LYS A 55 -0.534 -7.655 -1.819 1.00 1.80 C ATOM 869 CE LYS A 55 -1.381 -8.815 -1.294 1.00 2.02 C ATOM 870 NZ LYS A 55 -0.593 -9.593 -0.296 1.00 2.31 N ATOM 0 H LYS A 55 -2.633 -3.374 -1.915 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.474 -5.676 -0.476 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.444 -4.664 -3.274 1.00 1.15 H new ATOM 0 HB3 LYS A 55 0.118 -5.205 -2.693 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.447 -6.858 -2.436 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.301 -7.047 -3.747 1.00 1.31 H new ATOM 0 HD2 LYS A 55 0.312 -8.038 -2.389 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -0.125 -7.084 -0.986 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -2.294 -8.435 -0.836 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -1.683 -9.461 -2.118 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -1.168 -10.382 0.062 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 0.266 -9.967 -0.747 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -0.326 -8.973 0.495 1.00 2.31 H new ATOM 884 N LYS A 56 0.844 -4.662 -0.025 1.00 1.29 N ATOM 885 CA LYS A 56 2.000 -3.982 0.543 1.00 1.34 C ATOM 886 C LYS A 56 2.881 -3.401 -0.556 1.00 1.24 C ATOM 887 O LYS A 56 3.382 -2.282 -0.442 1.00 1.23 O ATOM 888 CB LYS A 56 2.831 -4.953 1.385 1.00 1.51 C ATOM 889 CG LYS A 56 3.698 -4.164 2.369 1.00 2.15 C ATOM 890 CD LYS A 56 2.814 -3.578 3.471 1.00 2.42 C ATOM 891 CE LYS A 56 3.608 -3.498 4.776 1.00 3.16 C ATOM 892 NZ LYS A 56 4.235 -2.151 4.895 1.00 3.69 N ATOM 0 H LYS A 56 0.881 -5.680 0.027 1.00 1.29 H new ATOM 0 HA LYS A 56 1.632 -3.173 1.174 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.175 -5.634 1.927 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.461 -5.564 0.739 1.00 1.51 H new ATOM 0 HG2 LYS A 56 4.457 -4.814 2.804 1.00 2.15 H new ATOM 0 HG3 LYS A 56 4.224 -3.365 1.847 1.00 2.15 H new ATOM 0 HD2 LYS A 56 2.466 -2.586 3.183 1.00 2.42 H new ATOM 0 HD3 LYS A 56 1.928 -4.198 3.609 1.00 2.42 H new ATOM 0 HE2 LYS A 56 2.951 -3.681 5.626 1.00 3.16 H new ATOM 0 HE3 LYS A 56 4.376 -4.271 4.795 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 4.775 -2.097 5.782 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 4.875 -1.994 4.090 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 3.494 -1.422 4.896 1.00 3.69 H new ATOM 906 N TRP A 57 3.069 -4.171 -1.622 1.00 1.22 N ATOM 907 CA TRP A 57 3.897 -3.715 -2.731 1.00 1.16 C ATOM 908 C TRP A 57 3.145 -2.694 -3.580 1.00 1.02 C ATOM 909 O TRP A 57 3.748 -1.803 -4.178 1.00 0.98 O ATOM 910 CB TRP A 57 4.360 -4.891 -3.605 1.00 1.22 C ATOM 911 CG TRP A 57 3.191 -5.603 -4.211 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.477 -6.582 -3.609 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.604 -5.422 -5.533 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.486 -7.010 -4.474 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.523 -6.325 -5.673 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.898 -4.570 -6.612 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.764 -6.382 -6.841 1.00 1.26 C ATOM 918 CZ3 TRP A 57 2.136 -4.624 -7.789 1.00 1.11 C ATOM 919 CH2 TRP A 57 1.070 -5.528 -7.904 1.00 1.20 C ATOM 0 H TRP A 57 2.666 -5.100 -1.741 1.00 1.22 H new ATOM 0 HA TRP A 57 4.781 -3.239 -2.307 1.00 1.16 H new ATOM 0 HB2 TRP A 57 5.017 -4.525 -4.395 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.943 -5.588 -3.003 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.652 -6.967 -2.615 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.811 -7.742 -4.253 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.716 -3.869 -6.534 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.055 -7.081 -6.924 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.372 -3.965 -8.612 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.487 -5.564 -8.812 1.00 1.20 H new ATOM 930 N VAL A 58 1.819 -2.813 -3.610 1.00 0.97 N ATOM 931 CA VAL A 58 1.008 -1.869 -4.372 1.00 0.87 C ATOM 932 C VAL A 58 0.933 -0.548 -3.614 1.00 0.89 C ATOM 933 O VAL A 58 1.023 0.530 -4.201 1.00 0.88 O ATOM 934 CB VAL A 58 -0.415 -2.408 -4.594 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.241 -1.385 -5.389 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.349 -3.725 -5.375 1.00 0.93 C ATOM 0 H VAL A 58 1.292 -3.540 -3.125 1.00 0.97 H new ATOM 0 HA VAL A 58 1.474 -1.723 -5.346 1.00 0.87 H new ATOM 0 HB VAL A 58 -0.887 -2.580 -3.627 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.248 -1.772 -5.544 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.293 -0.449 -4.833 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.768 -1.208 -6.355 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.358 -4.106 -5.532 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.128 -3.552 -6.340 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.231 -4.455 -4.810 1.00 0.93 H new ATOM 946 N GLN A 59 0.769 -0.650 -2.298 1.00 0.99 N ATOM 947 CA GLN A 59 0.687 0.540 -1.459 1.00 1.08 C ATOM 948 C GLN A 59 1.981 1.333 -1.557 1.00 1.13 C ATOM 949 O GLN A 59 1.971 2.548 -1.748 1.00 1.21 O ATOM 950 CB GLN A 59 0.439 0.157 0.002 1.00 1.22 C ATOM 951 CG GLN A 59 -0.020 1.390 0.783 1.00 1.67 C ATOM 952 CD GLN A 59 -1.544 1.440 0.805 1.00 2.01 C ATOM 953 OE1 GLN A 59 -2.184 1.527 -0.242 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.170 1.391 1.950 1.00 2.31 N ATOM 0 H GLN A 59 0.691 -1.534 -1.795 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.146 1.149 -1.811 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.317 -0.626 0.060 1.00 1.22 H new ATOM 0 HB3 GLN A 59 1.350 -0.247 0.443 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.368 1.354 1.801 1.00 1.67 H new ATOM 0 HG3 GLN A 59 0.378 2.294 0.322 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -1.640 1.319 2.818 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -3.189 1.425 1.976 1.00 2.31 H new ATOM 963 N ASP A 60 3.097 0.624 -1.444 1.00 1.13 N ATOM 964 CA ASP A 60 4.399 1.266 -1.543 1.00 1.20 C ATOM 965 C ASP A 60 4.598 1.790 -2.958 1.00 1.12 C ATOM 966 O ASP A 60 5.188 2.849 -3.171 1.00 1.20 O ATOM 967 CB ASP A 60 5.517 0.274 -1.206 1.00 1.26 C ATOM 968 CG ASP A 60 6.628 0.991 -0.447 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.323 1.630 0.548 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.769 0.890 -0.869 1.00 1.75 O ATOM 0 H ASP A 60 3.127 -0.383 -1.286 1.00 1.13 H new ATOM 0 HA ASP A 60 4.437 2.091 -0.832 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.121 -0.544 -0.604 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.914 -0.166 -2.121 1.00 1.26 H new ATOM 975 N SER A 61 4.080 1.034 -3.924 1.00 1.01 N ATOM 976 CA SER A 61 4.186 1.425 -5.323 1.00 0.96 C ATOM 977 C SER A 61 3.425 2.723 -5.558 1.00 0.98 C ATOM 978 O SER A 61 3.956 3.680 -6.122 1.00 1.05 O ATOM 979 CB SER A 61 3.616 0.335 -6.230 1.00 0.90 C ATOM 980 OG SER A 61 4.657 -0.559 -6.602 1.00 0.96 O ATOM 0 H SER A 61 3.587 0.155 -3.763 1.00 1.01 H new ATOM 0 HA SER A 61 5.240 1.569 -5.560 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.824 -0.206 -5.713 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.170 0.782 -7.119 1.00 0.90 H new ATOM 0 HG SER A 61 4.714 -1.286 -5.947 1.00 0.96 H new ATOM 986 N MET A 62 2.172 2.747 -5.110 1.00 0.97 N ATOM 987 CA MET A 62 1.342 3.937 -5.269 1.00 1.03 C ATOM 988 C MET A 62 1.953 5.114 -4.515 1.00 1.17 C ATOM 989 O MET A 62 2.072 6.216 -5.050 1.00 1.25 O ATOM 990 CB MET A 62 -0.073 3.678 -4.741 1.00 1.03 C ATOM 991 CG MET A 62 -0.973 4.871 -5.074 1.00 1.58 C ATOM 992 SD MET A 62 -2.668 4.296 -5.351 1.00 1.92 S ATOM 993 CE MET A 62 -3.422 5.124 -3.929 1.00 1.85 C ATOM 0 H MET A 62 1.714 1.966 -4.640 1.00 0.97 H new ATOM 0 HA MET A 62 1.291 4.176 -6.331 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.477 2.769 -5.187 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.046 3.520 -3.663 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.952 5.594 -4.258 1.00 1.58 H new ATOM 0 HG3 MET A 62 -0.602 5.382 -5.962 1.00 1.58 H new ATOM 0 HE1 MET A 62 -4.489 4.903 -3.903 1.00 1.85 H new ATOM 0 HE2 MET A 62 -2.955 4.768 -3.011 1.00 1.85 H new ATOM 0 HE3 MET A 62 -3.277 6.201 -4.016 1.00 1.85 H new ATOM 1003 N LYS A 63 2.348 4.865 -3.270 1.00 1.24 N ATOM 1004 CA LYS A 63 2.957 5.914 -2.456 1.00 1.40 C ATOM 1005 C LYS A 63 4.277 6.349 -3.086 1.00 1.44 C ATOM 1006 O LYS A 63 4.654 7.519 -3.041 1.00 1.58 O ATOM 1007 CB LYS A 63 3.211 5.409 -1.027 1.00 1.47 C ATOM 1008 CG LYS A 63 2.717 6.447 -0.013 1.00 1.72 C ATOM 1009 CD LYS A 63 3.542 7.729 -0.145 1.00 1.92 C ATOM 1010 CE LYS A 63 2.932 8.821 0.735 1.00 2.24 C ATOM 1011 NZ LYS A 63 3.234 8.533 2.167 1.00 2.73 N ATOM 0 H LYS A 63 2.260 3.960 -2.807 1.00 1.24 H new ATOM 0 HA LYS A 63 2.274 6.762 -2.411 1.00 1.40 H new ATOM 0 HB2 LYS A 63 2.697 4.461 -0.870 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.275 5.223 -0.881 1.00 1.47 H new ATOM 0 HG2 LYS A 63 1.662 6.663 -0.183 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.802 6.051 0.999 1.00 1.72 H new ATOM 0 HD2 LYS A 63 4.574 7.542 0.152 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.563 8.055 -1.185 1.00 1.92 H new ATOM 0 HE2 LYS A 63 3.335 9.795 0.456 1.00 2.24 H new ATOM 0 HE3 LYS A 63 1.854 8.866 0.582 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 2.893 9.318 2.758 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 2.759 7.653 2.452 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 4.261 8.427 2.291 1.00 2.73 H new ATOM 1025 N TYR A 64 4.968 5.382 -3.686 1.00 1.34 N ATOM 1026 CA TYR A 64 6.243 5.651 -4.339 1.00 1.39 C ATOM 1027 C TYR A 64 6.038 6.629 -5.494 1.00 1.43 C ATOM 1028 O TYR A 64 6.699 7.664 -5.576 1.00 1.56 O ATOM 1029 CB TYR A 64 6.847 4.333 -4.857 1.00 1.30 C ATOM 1030 CG TYR A 64 8.106 4.587 -5.660 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.182 5.275 -5.088 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.188 4.133 -6.982 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.341 5.508 -5.839 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.344 4.365 -7.732 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.422 5.053 -7.161 1.00 1.48 C ATOM 1036 OH TYR A 64 11.564 5.281 -7.901 1.00 1.57 O ATOM 0 H TYR A 64 4.666 4.409 -3.732 1.00 1.34 H new ATOM 0 HA TYR A 64 6.930 6.097 -3.620 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.075 3.679 -4.016 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.116 3.813 -5.476 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.119 5.626 -4.069 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.357 3.603 -7.423 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.172 6.039 -5.399 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.406 4.014 -8.751 1.00 1.59 H new ATOM 0 HH TYR A 64 11.455 4.899 -8.797 1.00 1.57 H new ATOM 1046 N LEU A 65 5.115 6.286 -6.383 1.00 1.34 N ATOM 1047 CA LEU A 65 4.831 7.140 -7.527 1.00 1.41 C ATOM 1048 C LEU A 65 4.218 8.449 -7.059 1.00 1.53 C ATOM 1049 O LEU A 65 4.557 9.526 -7.550 1.00 1.67 O ATOM 1050 CB LEU A 65 3.870 6.441 -8.485 1.00 1.32 C ATOM 1051 CG LEU A 65 4.639 5.387 -9.276 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.662 4.548 -10.096 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.627 6.082 -10.211 1.00 1.41 C ATOM 0 H LEU A 65 4.557 5.434 -6.335 1.00 1.34 H new ATOM 0 HA LEU A 65 5.767 7.344 -8.048 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.056 5.975 -7.929 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.419 7.166 -9.163 1.00 1.32 H new ATOM 0 HG LEU A 65 5.181 4.737 -8.589 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.213 3.796 -10.660 1.00 1.21 H new ATOM 0 HD12 LEU A 65 2.956 4.055 -9.428 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.119 5.193 -10.786 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.179 5.333 -10.779 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.083 6.730 -10.898 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.325 6.680 -9.624 1.00 1.41 H new ATOM 1065 N ASP A 66 3.317 8.339 -6.095 1.00 1.50 N ATOM 1066 CA ASP A 66 2.657 9.515 -5.541 1.00 1.63 C ATOM 1067 C ASP A 66 3.683 10.436 -4.887 1.00 1.79 C ATOM 1068 O ASP A 66 3.528 11.657 -4.884 1.00 1.95 O ATOM 1069 CB ASP A 66 1.615 9.105 -4.497 1.00 1.59 C ATOM 1070 CG ASP A 66 0.302 8.767 -5.194 1.00 1.51 C ATOM 1071 OD1 ASP A 66 -0.267 9.656 -5.807 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.116 7.624 -5.105 1.00 1.88 O ATOM 0 H ASP A 66 3.026 7.453 -5.681 1.00 1.50 H new ATOM 0 HA ASP A 66 2.161 10.041 -6.357 1.00 1.63 H new ATOM 0 HB2 ASP A 66 1.971 8.244 -3.931 1.00 1.59 H new ATOM 0 HB3 ASP A 66 1.462 9.914 -3.783 1.00 1.59 H new ATOM 1077 N GLN A 67 4.734 9.835 -4.333 1.00 1.77 N ATOM 1078 CA GLN A 67 5.782 10.609 -3.680 1.00 1.93 C ATOM 1079 C GLN A 67 6.698 11.248 -4.717 1.00 1.94 C ATOM 1080 O GLN A 67 7.008 12.437 -4.647 1.00 1.94 O ATOM 1081 CB GLN A 67 6.617 9.714 -2.760 1.00 1.99 C ATOM 1082 CG GLN A 67 7.560 10.581 -1.923 1.00 2.39 C ATOM 1083 CD GLN A 67 8.015 9.800 -0.696 1.00 2.65 C ATOM 1084 OE1 GLN A 67 8.572 8.708 -0.817 1.00 3.11 O ATOM 1085 NE2 GLN A 67 7.808 10.298 0.493 1.00 3.00 N ATOM 0 H GLN A 67 4.880 8.826 -4.324 1.00 1.77 H new ATOM 0 HA GLN A 67 5.303 11.389 -3.089 1.00 1.93 H new ATOM 0 HB2 GLN A 67 5.964 9.135 -2.108 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.191 9.001 -3.352 1.00 1.99 H new ATOM 0 HG2 GLN A 67 8.423 10.878 -2.519 1.00 2.39 H new ATOM 0 HG3 GLN A 67 7.054 11.497 -1.617 1.00 2.39 H new ATOM 0 HE21 GLN A 67 7.347 11.202 0.594 1.00 3.00 H new ATOM 0 HE22 GLN A 67 8.107 9.783 1.321 1.00 3.00 H new