USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 496 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 24 THR OG1 : rot 87:sc= 1.07 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.373 K(o=1.4,f=-8.8!) USER MOD Single : A 10 TYR OH : rot -162:sc= 1.26 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= -5.57! C(o=-5.6!,f=-4.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -9.61! C(o=-9.6!,f=-13!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.32 K(o=-0.32,f=0.24) USER MOD Single : A 41 THR OG1 : rot -65:sc= 0.53 USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= -0.0134 (180deg=-0.177) USER MOD Single : A 43 LYS NZ :NH3+ 164:sc= -0.0336 (180deg=-0.279) USER MOD Single : A 44 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00767) USER MOD Single : A 46 SER OG : rot 40:sc= 0.446 USER MOD Single : A 50 ASN : amide:sc= -8.76! C(o=-8.8!,f=-4.7!) USER MOD Single : A 52 LYS NZ :NH3+ -167:sc=-0.00196 (180deg=-0.0876) USER MOD Single : A 53 GLN : amide:sc= -10.3! C(o=-10!,f=-4.6!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0477 USER MOD Single : A 57 LYS NZ :NH3+ 166:sc=-0.00915 (180deg=-0.168) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot -178:sc= 0.987 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.067 -2.629 4.375 1.00 0.00 N ATOM 71 CA CYS A 6 8.367 -3.707 3.682 1.00 0.00 C ATOM 72 C CYS A 6 7.945 -4.830 4.631 1.00 0.00 C ATOM 73 O CYS A 6 8.593 -5.080 5.648 1.00 0.00 O ATOM 74 CB CYS A 6 9.277 -4.301 2.609 1.00 0.00 C ATOM 75 SG CYS A 6 10.683 -5.265 3.274 1.00 0.00 S ATOM 0 HA CYS A 6 7.469 -3.275 3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.684 -4.945 1.960 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.665 -3.493 1.989 1.00 0.00 H new ATOM 80 N CYS A 7 6.860 -5.500 4.283 1.00 0.00 N ATOM 81 CA CYS A 7 6.378 -6.613 5.072 1.00 0.00 C ATOM 82 C CYS A 7 7.412 -7.734 5.094 1.00 0.00 C ATOM 83 O CYS A 7 8.200 -7.887 4.160 1.00 0.00 O ATOM 84 CB CYS A 7 5.051 -7.134 4.514 1.00 0.00 C ATOM 85 SG CYS A 7 4.316 -8.471 5.501 1.00 0.00 S ATOM 0 H CYS A 7 6.298 -5.290 3.458 1.00 0.00 H new ATOM 0 HA CYS A 7 6.214 -6.264 6.092 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.343 -6.307 4.454 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.210 -7.491 3.497 1.00 0.00 H new ATOM 90 N LEU A 8 7.386 -8.519 6.161 1.00 0.00 N ATOM 91 CA LEU A 8 8.319 -9.625 6.335 1.00 0.00 C ATOM 92 C LEU A 8 7.936 -10.794 5.429 1.00 0.00 C ATOM 93 O LEU A 8 8.566 -11.850 5.448 1.00 0.00 O ATOM 94 CB LEU A 8 8.323 -10.067 7.800 1.00 0.00 C ATOM 95 CG LEU A 8 8.581 -8.948 8.810 1.00 0.00 C ATOM 96 CD1 LEU A 8 8.431 -9.466 10.227 1.00 0.00 C ATOM 97 CD2 LEU A 8 9.967 -8.357 8.605 1.00 0.00 C ATOM 0 H LEU A 8 6.722 -8.409 6.927 1.00 0.00 H new ATOM 0 HA LEU A 8 9.320 -9.293 6.059 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.362 -10.528 8.028 1.00 0.00 H new ATOM 0 HB3 LEU A 8 9.084 -10.836 7.930 1.00 0.00 H new ATOM 0 HG LEU A 8 7.842 -8.163 8.650 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.618 -8.656 10.932 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.419 -9.846 10.370 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.148 -10.269 10.399 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.135 -7.562 9.332 1.00 0.00 H new ATOM 0 HD22 LEU A 8 10.718 -9.136 8.739 1.00 0.00 H new ATOM 0 HD23 LEU A 8 10.043 -7.949 7.597 1.00 0.00 H new ATOM 109 N GLY A 9 6.892 -10.585 4.644 1.00 0.00 N ATOM 110 CA GLY A 9 6.440 -11.572 3.697 1.00 0.00 C ATOM 111 C GLY A 9 5.248 -11.060 2.924 1.00 0.00 C ATOM 112 O GLY A 9 5.079 -9.847 2.765 1.00 0.00 O ATOM 0 H GLY A 9 6.340 -9.727 4.650 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.248 -11.820 3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.174 -12.491 4.220 1.00 0.00 H new ATOM 116 N TYR A 10 4.422 -11.962 2.439 1.00 0.00 N ATOM 117 CA TYR A 10 3.209 -11.572 1.744 1.00 0.00 C ATOM 118 C TYR A 10 2.047 -12.457 2.187 1.00 0.00 C ATOM 119 O TYR A 10 2.176 -13.244 3.124 1.00 0.00 O ATOM 120 CB TYR A 10 3.378 -11.680 0.225 1.00 0.00 C ATOM 121 CG TYR A 10 4.490 -10.838 -0.382 1.00 0.00 C ATOM 122 CD1 TYR A 10 5.814 -11.267 -0.334 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.221 -9.631 -1.034 1.00 0.00 C ATOM 124 CE1 TYR A 10 6.831 -10.525 -0.904 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.237 -8.894 -1.610 1.00 0.00 C ATOM 126 CZ TYR A 10 6.536 -9.344 -1.542 1.00 0.00 C ATOM 127 OH TYR A 10 7.544 -8.611 -2.118 1.00 0.00 O ATOM 0 H TYR A 10 4.566 -12.969 2.512 1.00 0.00 H new ATOM 0 HA TYR A 10 3.000 -10.532 1.996 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.561 -12.725 -0.027 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.437 -11.398 -0.247 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.051 -12.198 0.159 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.205 -9.270 -1.088 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.852 -10.871 -0.848 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.012 -7.965 -2.113 1.00 0.00 H new ATOM 0 HH TYR A 10 7.238 -7.692 -2.264 1.00 0.00 H new ATOM 137 N THR A 11 0.920 -12.327 1.506 1.00 0.00 N ATOM 138 CA THR A 11 -0.259 -13.109 1.827 1.00 0.00 C ATOM 139 C THR A 11 -0.795 -13.830 0.587 1.00 0.00 C ATOM 140 O THR A 11 -0.866 -13.256 -0.502 1.00 0.00 O ATOM 141 CB THR A 11 -1.361 -12.212 2.424 1.00 0.00 C ATOM 142 OG1 THR A 11 -2.402 -13.016 2.992 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.962 -11.289 1.371 1.00 0.00 C ATOM 0 H THR A 11 0.798 -11.684 0.724 1.00 0.00 H new ATOM 0 HA THR A 11 0.031 -13.856 2.566 1.00 0.00 H new ATOM 0 HB THR A 11 -0.899 -11.601 3.200 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.095 -12.435 3.369 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.735 -10.671 1.827 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.181 -10.649 0.960 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.400 -11.886 0.571 1.00 0.00 H new ATOM 151 N ASP A 12 -1.166 -15.087 0.762 1.00 0.00 N ATOM 152 CA ASP A 12 -1.690 -15.898 -0.330 1.00 0.00 C ATOM 153 C ASP A 12 -3.208 -16.004 -0.246 1.00 0.00 C ATOM 154 O ASP A 12 -3.760 -17.103 -0.190 1.00 0.00 O ATOM 155 CB ASP A 12 -1.078 -17.299 -0.298 1.00 0.00 C ATOM 156 CG ASP A 12 0.396 -17.309 -0.626 1.00 0.00 C ATOM 157 OD1 ASP A 12 1.218 -17.128 0.302 1.00 0.00 O ATOM 158 OD2 ASP A 12 0.738 -17.506 -1.813 1.00 0.00 O ATOM 0 H ASP A 12 -1.114 -15.574 1.657 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.422 -15.410 -1.267 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.227 -17.732 0.691 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.606 -17.936 -1.007 1.00 0.00 H new ATOM 163 N ARG A 13 -3.883 -14.861 -0.238 1.00 0.00 N ATOM 164 CA ARG A 13 -5.340 -14.835 -0.110 1.00 0.00 C ATOM 165 C ARG A 13 -6.001 -14.122 -1.271 1.00 0.00 C ATOM 166 O ARG A 13 -5.346 -13.691 -2.217 1.00 0.00 O ATOM 167 CB ARG A 13 -5.768 -14.113 1.169 1.00 0.00 C ATOM 168 CG ARG A 13 -5.426 -14.843 2.465 1.00 0.00 C ATOM 169 CD ARG A 13 -6.236 -16.123 2.625 1.00 0.00 C ATOM 170 NE ARG A 13 -5.846 -17.149 1.657 1.00 0.00 N ATOM 171 CZ ARG A 13 -6.696 -17.965 1.028 1.00 0.00 C ATOM 172 NH1 ARG A 13 -7.993 -17.938 1.311 1.00 0.00 N ATOM 173 NH2 ARG A 13 -6.235 -18.813 0.113 1.00 0.00 N ATOM 0 H ARG A 13 -3.449 -13.941 -0.318 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.655 -15.878 -0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.298 -13.130 1.188 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.845 -13.951 1.134 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.363 -15.082 2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.615 -14.185 3.313 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.104 -16.510 3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.296 -15.898 2.506 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.853 -17.248 1.447 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.348 -17.290 2.014 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.634 -18.565 0.825 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.239 -18.837 -0.104 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.878 -19.439 -0.372 1.00 0.00 H new ATOM 187 N ILE A 14 -7.314 -14.022 -1.169 1.00 0.00 N ATOM 188 CA ILE A 14 -8.110 -13.157 -2.010 1.00 0.00 C ATOM 189 C ILE A 14 -8.937 -12.251 -1.098 1.00 0.00 C ATOM 190 O ILE A 14 -10.045 -12.606 -0.693 1.00 0.00 O ATOM 191 CB ILE A 14 -9.056 -13.959 -2.938 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.270 -14.785 -3.963 1.00 0.00 C ATOM 193 CG2 ILE A 14 -10.037 -13.030 -3.648 1.00 0.00 C ATOM 194 CD1 ILE A 14 -7.951 -14.028 -5.231 1.00 0.00 C ATOM 0 H ILE A 14 -7.862 -14.549 -0.489 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.445 -12.578 -2.651 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.620 -14.649 -2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.339 -15.124 -3.508 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.844 -15.676 -4.216 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.691 -13.616 -4.294 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.637 -12.501 -2.908 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.484 -12.309 -4.250 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.394 -14.674 -5.910 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.878 -13.712 -5.709 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -7.350 -13.151 -4.990 1.00 0.00 H new ATOM 206 N LEU A 15 -8.364 -11.125 -0.700 1.00 0.00 N ATOM 207 CA LEU A 15 -9.070 -10.174 0.149 1.00 0.00 C ATOM 208 C LEU A 15 -9.852 -9.207 -0.709 1.00 0.00 C ATOM 209 O LEU A 15 -9.612 -9.089 -1.900 1.00 0.00 O ATOM 210 CB LEU A 15 -8.105 -9.396 1.054 1.00 0.00 C ATOM 211 CG LEU A 15 -7.429 -10.200 2.169 1.00 0.00 C ATOM 212 CD1 LEU A 15 -8.432 -11.108 2.874 1.00 0.00 C ATOM 213 CD2 LEU A 15 -6.260 -10.995 1.614 1.00 0.00 C ATOM 0 H LEU A 15 -7.415 -10.847 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.749 -10.738 0.789 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.328 -8.956 0.429 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.652 -8.571 1.510 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.042 -9.502 2.911 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.926 -11.667 3.661 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.226 -10.503 3.312 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.862 -11.804 2.153 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.790 -11.561 2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.619 -11.683 0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.531 -10.313 1.177 1.00 0.00 H new ATOM 225 N HIS A 16 -10.823 -8.548 -0.126 1.00 0.00 N ATOM 226 CA HIS A 16 -11.661 -7.643 -0.891 1.00 0.00 C ATOM 227 C HIS A 16 -11.789 -6.319 -0.177 1.00 0.00 C ATOM 228 O HIS A 16 -11.338 -6.184 0.960 1.00 0.00 O ATOM 229 CB HIS A 16 -13.054 -8.234 -1.072 1.00 0.00 C ATOM 230 CG HIS A 16 -13.094 -9.561 -1.744 1.00 0.00 C ATOM 231 ND1 HIS A 16 -14.208 -10.346 -1.740 1.00 0.00 N ATOM 232 CD2 HIS A 16 -12.151 -10.245 -2.429 1.00 0.00 C ATOM 233 CE1 HIS A 16 -13.958 -11.453 -2.385 1.00 0.00 C ATOM 234 NE2 HIS A 16 -12.715 -11.425 -2.827 1.00 0.00 N ATOM 0 H HIS A 16 -11.055 -8.616 0.865 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.195 -7.494 -1.865 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.523 -8.326 -0.092 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.657 -7.533 -1.650 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -15.097 -10.106 -1.302 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.140 -9.920 -2.625 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.657 -12.263 -2.533 1.00 0.00 H new ATOM 243 N PRO A 17 -12.448 -5.329 -0.807 1.00 0.00 N ATOM 244 CA PRO A 17 -12.867 -4.119 -0.109 1.00 0.00 C ATOM 245 C PRO A 17 -13.733 -4.510 1.088 1.00 0.00 C ATOM 246 O PRO A 17 -13.837 -3.786 2.074 1.00 0.00 O ATOM 247 CB PRO A 17 -13.683 -3.340 -1.150 1.00 0.00 C ATOM 248 CG PRO A 17 -13.949 -4.303 -2.261 1.00 0.00 C ATOM 249 CD PRO A 17 -12.828 -5.306 -2.230 1.00 0.00 C ATOM 0 HA PRO A 17 -12.036 -3.527 0.274 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.614 -2.971 -0.721 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.131 -2.471 -1.509 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.913 -4.794 -2.127 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -13.984 -3.788 -3.221 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.153 -6.287 -2.577 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.996 -5.002 -2.866 1.00 0.00 H new ATOM 257 N LYS A 18 -14.307 -5.709 0.962 1.00 0.00 N ATOM 258 CA LYS A 18 -15.068 -6.393 2.007 1.00 0.00 C ATOM 259 C LYS A 18 -14.337 -6.380 3.365 1.00 0.00 C ATOM 260 O LYS A 18 -14.968 -6.461 4.414 1.00 0.00 O ATOM 261 CB LYS A 18 -15.306 -7.842 1.536 1.00 0.00 C ATOM 262 CG LYS A 18 -16.158 -7.934 0.278 1.00 0.00 C ATOM 263 CD LYS A 18 -17.549 -8.466 0.576 1.00 0.00 C ATOM 264 CE LYS A 18 -17.508 -9.920 1.011 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.875 -10.474 1.207 1.00 0.00 N ATOM 0 H LYS A 18 -14.252 -6.248 0.098 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.012 -5.872 2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.344 -8.319 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.790 -8.402 2.336 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -16.236 -6.948 -0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.668 -8.584 -0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -18.010 -7.864 1.359 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -18.175 -8.368 -0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.980 -10.510 0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.944 -10.006 1.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -18.807 -11.468 1.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.369 -9.927 1.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -19.405 -10.414 0.314 1.00 0.00 H new ATOM 279 N PHE A 19 -13.001 -6.292 3.341 1.00 0.00 N ATOM 280 CA PHE A 19 -12.213 -6.274 4.576 1.00 0.00 C ATOM 281 C PHE A 19 -11.268 -5.075 4.625 1.00 0.00 C ATOM 282 O PHE A 19 -10.692 -4.780 5.670 1.00 0.00 O ATOM 283 CB PHE A 19 -11.377 -7.554 4.705 1.00 0.00 C ATOM 284 CG PHE A 19 -12.178 -8.827 4.670 1.00 0.00 C ATOM 285 CD1 PHE A 19 -12.781 -9.313 5.818 1.00 0.00 C ATOM 286 CD2 PHE A 19 -12.317 -9.543 3.491 1.00 0.00 C ATOM 287 CE1 PHE A 19 -13.510 -10.484 5.793 1.00 0.00 C ATOM 288 CE2 PHE A 19 -13.047 -10.717 3.458 1.00 0.00 C ATOM 289 CZ PHE A 19 -13.644 -11.189 4.614 1.00 0.00 C ATOM 0 H PHE A 19 -12.448 -6.233 2.486 1.00 0.00 H new ATOM 0 HA PHE A 19 -12.923 -6.204 5.400 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.645 -7.578 3.898 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -10.819 -7.516 5.641 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -12.679 -8.768 6.745 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -11.850 -9.180 2.588 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -13.976 -10.849 6.696 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -13.151 -11.264 2.533 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.213 -12.107 4.594 1.00 0.00 H new ATOM 299 N ILE A 20 -11.117 -4.384 3.504 1.00 0.00 N ATOM 300 CA ILE A 20 -10.113 -3.331 3.388 1.00 0.00 C ATOM 301 C ILE A 20 -10.685 -1.980 3.815 1.00 0.00 C ATOM 302 O ILE A 20 -11.700 -1.522 3.284 1.00 0.00 O ATOM 303 CB ILE A 20 -9.541 -3.242 1.941 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.354 -4.203 1.736 1.00 0.00 C ATOM 305 CG2 ILE A 20 -9.111 -1.820 1.594 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.614 -5.633 2.158 1.00 0.00 C ATOM 0 H ILE A 20 -11.674 -4.532 2.663 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.294 -3.590 4.059 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.349 -3.538 1.272 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.076 -4.195 0.682 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.498 -3.824 2.294 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.717 -1.797 0.578 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.970 -1.152 1.666 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.338 -1.494 2.290 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.723 -6.234 1.976 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.860 -5.660 3.220 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.447 -6.036 1.582 1.00 0.00 H new ATOM 318 N VAL A 21 -10.042 -1.367 4.798 1.00 0.00 N ATOM 319 CA VAL A 21 -10.409 -0.026 5.240 1.00 0.00 C ATOM 320 C VAL A 21 -9.220 0.923 5.133 1.00 0.00 C ATOM 321 O VAL A 21 -9.349 2.138 5.312 1.00 0.00 O ATOM 322 CB VAL A 21 -10.936 -0.021 6.691 1.00 0.00 C ATOM 323 CG1 VAL A 21 -12.173 -0.892 6.818 1.00 0.00 C ATOM 324 CG2 VAL A 21 -9.861 -0.469 7.668 1.00 0.00 C ATOM 0 H VAL A 21 -9.260 -1.778 5.308 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.209 0.315 4.583 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.211 1.003 6.942 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.527 -0.873 7.849 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.954 -0.513 6.159 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -11.927 -1.916 6.537 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.262 -0.455 8.682 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.541 -1.481 7.418 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.008 0.207 7.606 1.00 0.00 H new ATOM 334 N GLY A 22 -8.059 0.360 4.835 1.00 0.00 N ATOM 335 CA GLY A 22 -6.858 1.150 4.705 1.00 0.00 C ATOM 336 C GLY A 22 -5.853 0.481 3.794 1.00 0.00 C ATOM 337 O GLY A 22 -5.878 -0.735 3.631 1.00 0.00 O ATOM 0 H GLY A 22 -7.929 -0.640 4.680 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.109 2.135 4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.414 1.304 5.688 1.00 0.00 H new ATOM 341 N PHE A 23 -4.971 1.265 3.202 1.00 0.00 N ATOM 342 CA PHE A 23 -3.987 0.757 2.270 1.00 0.00 C ATOM 343 C PHE A 23 -2.706 1.574 2.358 1.00 0.00 C ATOM 344 O PHE A 23 -2.744 2.796 2.489 1.00 0.00 O ATOM 345 CB PHE A 23 -4.590 0.804 0.881 1.00 0.00 C ATOM 346 CG PHE A 23 -3.597 0.960 -0.200 1.00 0.00 C ATOM 347 CD1 PHE A 23 -2.916 -0.131 -0.694 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.350 2.208 -0.717 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.005 0.026 -1.704 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.438 2.372 -1.728 1.00 0.00 C ATOM 351 CZ PHE A 23 -1.767 1.273 -2.216 1.00 0.00 C ATOM 0 H PHE A 23 -4.918 2.272 3.355 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.722 -0.273 2.511 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.156 -0.112 0.711 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.299 1.631 0.832 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.101 -1.113 -0.284 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.877 3.065 -0.325 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.476 -0.831 -2.095 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.248 3.353 -2.137 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.046 1.396 -3.010 1.00 0.00 H new ATOM 361 N THR A 24 -1.585 0.877 2.335 1.00 0.00 N ATOM 362 CA THR A 24 -0.279 1.502 2.375 1.00 0.00 C ATOM 363 C THR A 24 0.698 0.698 1.526 1.00 0.00 C ATOM 364 O THR A 24 1.046 -0.427 1.873 1.00 0.00 O ATOM 365 CB THR A 24 0.249 1.602 3.818 1.00 0.00 C ATOM 366 OG1 THR A 24 -0.711 2.289 4.634 1.00 0.00 O ATOM 367 CG2 THR A 24 1.584 2.338 3.871 1.00 0.00 C ATOM 0 H THR A 24 -1.556 -0.142 2.288 1.00 0.00 H new ATOM 0 HA THR A 24 -0.372 2.512 1.977 1.00 0.00 H new ATOM 0 HB THR A 24 0.403 0.591 4.195 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.364 1.646 4.982 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.929 2.391 4.903 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.319 1.802 3.270 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.459 3.347 3.477 1.00 0.00 H new ATOM 375 N ARG A 25 1.118 1.258 0.408 1.00 0.00 N ATOM 376 CA ARG A 25 2.037 0.557 -0.470 1.00 0.00 C ATOM 377 C ARG A 25 3.459 0.770 0.028 1.00 0.00 C ATOM 378 O ARG A 25 3.811 1.864 0.473 1.00 0.00 O ATOM 379 CB ARG A 25 1.895 1.047 -1.919 1.00 0.00 C ATOM 380 CG ARG A 25 2.640 2.348 -2.199 1.00 0.00 C ATOM 381 CD ARG A 25 2.538 2.765 -3.653 1.00 0.00 C ATOM 382 NE ARG A 25 1.272 3.434 -3.934 1.00 0.00 N ATOM 383 CZ ARG A 25 0.695 3.461 -5.127 1.00 0.00 C ATOM 384 NH1 ARG A 25 1.224 2.786 -6.140 1.00 0.00 N ATOM 385 NH2 ARG A 25 -0.420 4.155 -5.295 1.00 0.00 N ATOM 0 H ARG A 25 0.842 2.186 0.088 1.00 0.00 H new ATOM 0 HA ARG A 25 1.801 -0.507 -0.457 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.264 0.274 -2.593 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.838 1.188 -2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.237 3.139 -1.567 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.689 2.229 -1.930 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.365 3.431 -3.899 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.635 1.887 -4.291 1.00 0.00 H new ATOM 0 HE ARG A 25 0.802 3.911 -3.164 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.077 2.244 -6.002 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.777 2.809 -7.057 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.828 4.663 -4.510 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.871 4.182 -6.209 1.00 0.00 H new ATOM 399 N GLN A 26 4.264 -0.273 -0.011 1.00 0.00 N ATOM 400 CA GLN A 26 5.648 -0.149 0.390 1.00 0.00 C ATOM 401 C GLN A 26 6.575 -0.492 -0.765 1.00 0.00 C ATOM 402 O GLN A 26 6.697 -1.643 -1.177 1.00 0.00 O ATOM 403 CB GLN A 26 5.942 -0.989 1.639 1.00 0.00 C ATOM 404 CG GLN A 26 5.684 -2.474 1.501 1.00 0.00 C ATOM 405 CD GLN A 26 5.277 -3.115 2.813 1.00 0.00 C ATOM 406 OE1 GLN A 26 4.581 -4.124 2.836 1.00 0.00 O ATOM 407 NE2 GLN A 26 5.689 -2.521 3.919 1.00 0.00 N ATOM 0 H GLN A 26 3.986 -1.207 -0.313 1.00 0.00 H new ATOM 0 HA GLN A 26 5.836 0.890 0.659 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.986 -0.844 1.916 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.338 -0.608 2.462 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.900 -2.636 0.762 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.583 -2.963 1.125 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.267 -1.683 3.863 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.429 -2.901 4.829 1.00 0.00 H new ATOM 416 N LEU A 27 7.212 0.543 -1.293 1.00 0.00 N ATOM 417 CA LEU A 27 8.066 0.418 -2.461 1.00 0.00 C ATOM 418 C LEU A 27 9.529 0.317 -2.057 1.00 0.00 C ATOM 419 O LEU A 27 9.901 0.645 -0.928 1.00 0.00 O ATOM 420 CB LEU A 27 7.875 1.623 -3.391 1.00 0.00 C ATOM 421 CG LEU A 27 6.450 1.839 -3.903 1.00 0.00 C ATOM 422 CD1 LEU A 27 6.372 3.106 -4.736 1.00 0.00 C ATOM 423 CD2 LEU A 27 5.990 0.642 -4.717 1.00 0.00 C ATOM 0 H LEU A 27 7.150 1.491 -0.923 1.00 0.00 H new ATOM 0 HA LEU A 27 7.784 -0.494 -2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.193 2.522 -2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.537 1.507 -4.249 1.00 0.00 H new ATOM 0 HG LEU A 27 5.788 1.948 -3.044 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.351 3.245 -5.093 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.663 3.961 -4.126 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.046 3.023 -5.589 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.974 0.813 -5.073 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.655 0.504 -5.569 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.010 -0.252 -4.093 1.00 0.00 H new ATOM 435 N ALA A 28 10.359 -0.105 -3.000 1.00 0.00 N ATOM 436 CA ALA A 28 11.779 -0.310 -2.748 1.00 0.00 C ATOM 437 C ALA A 28 12.587 0.988 -2.844 1.00 0.00 C ATOM 438 O ALA A 28 13.820 0.965 -2.842 1.00 0.00 O ATOM 439 CB ALA A 28 12.321 -1.341 -3.721 1.00 0.00 C ATOM 0 H ALA A 28 10.070 -0.314 -3.956 1.00 0.00 H new ATOM 0 HA ALA A 28 11.884 -0.670 -1.725 1.00 0.00 H new ATOM 0 HB1 ALA A 28 13.384 -1.495 -3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.789 -2.283 -3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.181 -0.987 -4.742 1.00 0.00 H new ATOM 445 N ASN A 29 11.898 2.121 -2.903 1.00 0.00 N ATOM 446 CA ASN A 29 12.569 3.410 -3.088 1.00 0.00 C ATOM 447 C ASN A 29 12.536 4.251 -1.817 1.00 0.00 C ATOM 448 O ASN A 29 13.337 5.172 -1.648 1.00 0.00 O ATOM 449 CB ASN A 29 11.911 4.202 -4.224 1.00 0.00 C ATOM 450 CG ASN A 29 12.075 3.541 -5.576 1.00 0.00 C ATOM 451 OD1 ASN A 29 13.066 3.763 -6.270 1.00 0.00 O ATOM 452 ND2 ASN A 29 11.087 2.751 -5.973 1.00 0.00 N ATOM 0 H ASN A 29 10.882 2.178 -2.827 1.00 0.00 H new ATOM 0 HA ASN A 29 13.608 3.195 -3.338 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.849 4.320 -4.010 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.342 5.202 -4.260 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.131 2.300 -6.887 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.283 2.595 -5.365 1.00 0.00 H new ATOM 459 N GLU A 30 11.617 3.933 -0.919 1.00 0.00 N ATOM 460 CA GLU A 30 11.363 4.783 0.236 1.00 0.00 C ATOM 461 C GLU A 30 11.259 3.972 1.523 1.00 0.00 C ATOM 462 O GLU A 30 10.561 4.356 2.463 1.00 0.00 O ATOM 463 CB GLU A 30 10.092 5.600 -0.020 1.00 0.00 C ATOM 464 CG GLU A 30 8.978 4.799 -0.688 1.00 0.00 C ATOM 465 CD GLU A 30 8.036 5.666 -1.500 1.00 0.00 C ATOM 466 OE1 GLU A 30 8.366 5.973 -2.666 1.00 0.00 O ATOM 467 OE2 GLU A 30 6.970 6.044 -0.980 1.00 0.00 O ATOM 0 H GLU A 30 11.036 3.096 -0.966 1.00 0.00 H new ATOM 0 HA GLU A 30 12.205 5.461 0.371 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.726 5.995 0.928 1.00 0.00 H new ATOM 0 HB3 GLU A 30 10.340 6.456 -0.648 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.420 4.043 -1.338 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.409 4.269 0.076 1.00 0.00 H new ATOM 474 N GLY A 31 11.981 2.861 1.580 1.00 0.00 N ATOM 475 CA GLY A 31 11.984 2.063 2.787 1.00 0.00 C ATOM 476 C GLY A 31 12.793 0.794 2.657 1.00 0.00 C ATOM 477 O GLY A 31 13.976 0.760 2.991 1.00 0.00 O ATOM 0 H GLY A 31 12.559 2.502 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.383 2.659 3.608 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.957 1.807 3.049 1.00 0.00 H new ATOM 481 N CYS A 32 12.148 -0.243 2.168 1.00 0.00 N ATOM 482 CA CYS A 32 12.758 -1.558 2.079 1.00 0.00 C ATOM 483 C CYS A 32 13.130 -1.889 0.637 1.00 0.00 C ATOM 484 O CYS A 32 12.748 -1.169 -0.275 1.00 0.00 O ATOM 485 CB CYS A 32 11.778 -2.572 2.638 1.00 0.00 C ATOM 486 SG CYS A 32 12.307 -4.305 2.548 1.00 0.00 S ATOM 0 H CYS A 32 11.190 -0.202 1.821 1.00 0.00 H new ATOM 0 HA CYS A 32 13.681 -1.580 2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.582 -2.324 3.681 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.833 -2.471 2.103 1.00 0.00 H new ATOM 491 N ASP A 33 13.877 -2.972 0.443 1.00 0.00 N ATOM 492 CA ASP A 33 14.312 -3.383 -0.891 1.00 0.00 C ATOM 493 C ASP A 33 13.239 -4.195 -1.606 1.00 0.00 C ATOM 494 O ASP A 33 13.242 -4.289 -2.834 1.00 0.00 O ATOM 495 CB ASP A 33 15.610 -4.195 -0.814 1.00 0.00 C ATOM 496 CG ASP A 33 16.804 -3.350 -0.419 1.00 0.00 C ATOM 497 OD1 ASP A 33 17.455 -2.765 -1.314 1.00 0.00 O ATOM 498 OD2 ASP A 33 17.108 -3.269 0.787 1.00 0.00 O ATOM 0 H ASP A 33 14.195 -3.584 1.195 1.00 0.00 H new ATOM 0 HA ASP A 33 14.492 -2.474 -1.465 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.487 -5.003 -0.092 1.00 0.00 H new ATOM 0 HB3 ASP A 33 15.802 -4.659 -1.782 1.00 0.00 H new ATOM 503 N ILE A 34 12.323 -4.788 -0.847 1.00 0.00 N ATOM 504 CA ILE A 34 11.220 -5.518 -1.454 1.00 0.00 C ATOM 505 C ILE A 34 9.969 -4.650 -1.454 1.00 0.00 C ATOM 506 O ILE A 34 9.849 -3.713 -0.655 1.00 0.00 O ATOM 507 CB ILE A 34 10.913 -6.871 -0.751 1.00 0.00 C ATOM 508 CG1 ILE A 34 9.940 -6.686 0.420 1.00 0.00 C ATOM 509 CG2 ILE A 34 12.204 -7.524 -0.273 1.00 0.00 C ATOM 510 CD1 ILE A 34 9.481 -7.982 1.055 1.00 0.00 C ATOM 0 H ILE A 34 12.322 -4.778 0.173 1.00 0.00 H new ATOM 0 HA ILE A 34 11.526 -5.755 -2.473 1.00 0.00 H new ATOM 0 HB ILE A 34 10.435 -7.526 -1.480 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.418 -6.070 1.182 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.066 -6.137 0.069 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.974 -8.470 0.217 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.857 -7.707 -1.126 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.707 -6.863 0.433 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.796 -7.763 1.874 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.972 -8.592 0.309 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.345 -8.525 1.439 1.00 0.00 H new ATOM 522 N ASN A 35 9.045 -4.954 -2.346 1.00 0.00 N ATOM 523 CA ASN A 35 7.820 -4.180 -2.459 1.00 0.00 C ATOM 524 C ASN A 35 6.600 -5.021 -2.100 1.00 0.00 C ATOM 525 O ASN A 35 6.446 -6.153 -2.556 1.00 0.00 O ATOM 526 CB ASN A 35 7.674 -3.570 -3.867 1.00 0.00 C ATOM 527 CG ASN A 35 7.883 -4.566 -5.003 1.00 0.00 C ATOM 528 OD1 ASN A 35 7.568 -5.746 -4.898 1.00 0.00 O ATOM 529 ND2 ASN A 35 8.433 -4.084 -6.111 1.00 0.00 N ATOM 0 H ASN A 35 9.118 -5.731 -3.003 1.00 0.00 H new ATOM 0 HA ASN A 35 7.882 -3.360 -1.744 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.680 -3.133 -3.960 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.392 -2.757 -3.975 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.604 -4.701 -6.905 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.684 -3.097 -6.168 1.00 0.00 H new ATOM 536 N ALA A 36 5.758 -4.479 -1.234 1.00 0.00 N ATOM 537 CA ALA A 36 4.502 -5.137 -0.886 1.00 0.00 C ATOM 538 C ALA A 36 3.352 -4.135 -0.781 1.00 0.00 C ATOM 539 O ALA A 36 3.565 -2.920 -0.741 1.00 0.00 O ATOM 540 CB ALA A 36 4.652 -5.919 0.410 1.00 0.00 C ATOM 0 H ALA A 36 5.917 -3.590 -0.760 1.00 0.00 H new ATOM 0 HA ALA A 36 4.259 -5.833 -1.689 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.706 -6.403 0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.427 -6.676 0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.930 -5.239 1.215 1.00 0.00 H new ATOM 546 N ILE A 37 2.136 -4.659 -0.747 1.00 0.00 N ATOM 547 CA ILE A 37 0.933 -3.843 -0.671 1.00 0.00 C ATOM 548 C ILE A 37 0.226 -4.070 0.665 1.00 0.00 C ATOM 549 O ILE A 37 -0.376 -5.110 0.882 1.00 0.00 O ATOM 550 CB ILE A 37 -0.028 -4.185 -1.829 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.620 -3.857 -3.178 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.348 -3.448 -1.676 1.00 0.00 C ATOM 553 CD1 ILE A 37 1.036 -2.404 -3.329 1.00 0.00 C ATOM 0 H ILE A 37 1.955 -5.663 -0.771 1.00 0.00 H new ATOM 0 HA ILE A 37 1.224 -2.796 -0.751 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.234 -5.255 -1.795 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.497 -4.491 -3.311 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.079 -4.108 -3.976 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.007 -3.706 -2.505 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.818 -3.735 -0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.167 -2.373 -1.678 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.486 -2.254 -4.310 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.160 -1.763 -3.230 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.761 -2.151 -2.555 1.00 0.00 H new ATOM 565 N ILE A 38 0.307 -3.112 1.571 1.00 0.00 N ATOM 566 CA ILE A 38 -0.310 -3.276 2.883 1.00 0.00 C ATOM 567 C ILE A 38 -1.790 -2.915 2.846 1.00 0.00 C ATOM 568 O ILE A 38 -2.146 -1.736 2.790 1.00 0.00 O ATOM 569 CB ILE A 38 0.369 -2.416 3.970 1.00 0.00 C ATOM 570 CG1 ILE A 38 1.866 -2.708 4.047 1.00 0.00 C ATOM 571 CG2 ILE A 38 -0.280 -2.671 5.322 1.00 0.00 C ATOM 572 CD1 ILE A 38 2.611 -1.791 5.001 1.00 0.00 C ATOM 0 H ILE A 38 0.786 -2.223 1.430 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.184 -4.328 3.137 1.00 0.00 H new ATOM 0 HB ILE A 38 0.239 -1.368 3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.011 -3.742 4.361 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.299 -2.613 3.051 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.207 -2.059 6.081 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.338 -2.413 5.272 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.175 -3.724 5.583 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.669 -2.054 5.007 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.496 -0.757 4.676 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.204 -1.903 6.006 1.00 0.00 H new ATOM 584 N PHE A 39 -2.643 -3.922 2.875 1.00 0.00 N ATOM 585 CA PHE A 39 -4.068 -3.694 3.029 1.00 0.00 C ATOM 586 C PHE A 39 -4.446 -3.815 4.498 1.00 0.00 C ATOM 587 O PHE A 39 -4.379 -4.894 5.088 1.00 0.00 O ATOM 588 CB PHE A 39 -4.897 -4.675 2.193 1.00 0.00 C ATOM 589 CG PHE A 39 -4.854 -4.425 0.708 1.00 0.00 C ATOM 590 CD1 PHE A 39 -4.880 -3.134 0.192 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.789 -5.488 -0.173 1.00 0.00 C ATOM 592 CE1 PHE A 39 -4.844 -2.920 -1.175 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.751 -5.279 -1.537 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.778 -3.996 -2.037 1.00 0.00 C ATOM 0 H PHE A 39 -2.375 -4.903 2.794 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.289 -2.689 2.669 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.543 -5.687 2.388 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -5.934 -4.630 2.526 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.929 -2.290 0.864 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.768 -6.497 0.211 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.867 -1.914 -1.566 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.700 -6.121 -2.212 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.748 -3.832 -3.104 1.00 0.00 H new ATOM 604 N HIS A 40 -4.822 -2.701 5.087 1.00 0.00 N ATOM 605 CA HIS A 40 -5.188 -2.674 6.492 1.00 0.00 C ATOM 606 C HIS A 40 -6.644 -3.076 6.616 1.00 0.00 C ATOM 607 O HIS A 40 -7.535 -2.371 6.132 1.00 0.00 O ATOM 608 CB HIS A 40 -4.971 -1.283 7.107 1.00 0.00 C ATOM 609 CG HIS A 40 -3.631 -0.674 6.818 1.00 0.00 C ATOM 610 ND1 HIS A 40 -2.658 -0.472 7.772 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.126 -0.181 5.666 1.00 0.00 C ATOM 612 CE1 HIS A 40 -1.620 0.129 7.214 1.00 0.00 C ATOM 613 NE2 HIS A 40 -1.881 0.316 5.940 1.00 0.00 N ATOM 0 H HIS A 40 -4.883 -1.798 4.616 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.551 -3.371 7.037 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -5.747 -0.612 6.739 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.098 -1.354 8.187 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.727 -0.743 8.753 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.616 -0.179 4.704 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.711 0.417 7.721 1.00 0.00 H new ATOM 622 N THR A 41 -6.880 -4.225 7.220 1.00 0.00 N ATOM 623 CA THR A 41 -8.225 -4.743 7.352 1.00 0.00 C ATOM 624 C THR A 41 -8.986 -4.014 8.438 1.00 0.00 C ATOM 625 O THR A 41 -8.401 -3.312 9.264 1.00 0.00 O ATOM 626 CB THR A 41 -8.230 -6.250 7.661 1.00 0.00 C ATOM 627 OG1 THR A 41 -7.363 -6.531 8.769 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.808 -7.054 6.438 1.00 0.00 C ATOM 0 H THR A 41 -6.156 -4.817 7.627 1.00 0.00 H new ATOM 0 HA THR A 41 -8.716 -4.581 6.392 1.00 0.00 H new ATOM 0 HB THR A 41 -9.245 -6.544 7.927 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.437 -6.333 8.518 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.819 -8.117 6.680 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.501 -6.861 5.619 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.802 -6.760 6.139 1.00 0.00 H new ATOM 636 N LYS A 42 -10.296 -4.209 8.443 1.00 0.00 N ATOM 637 CA LYS A 42 -11.159 -3.652 9.472 1.00 0.00 C ATOM 638 C LYS A 42 -10.923 -4.387 10.794 1.00 0.00 C ATOM 639 O LYS A 42 -11.575 -4.125 11.800 1.00 0.00 O ATOM 640 CB LYS A 42 -12.621 -3.767 9.034 1.00 0.00 C ATOM 641 CG LYS A 42 -13.564 -2.834 9.777 1.00 0.00 C ATOM 642 CD LYS A 42 -14.949 -2.846 9.158 1.00 0.00 C ATOM 643 CE LYS A 42 -15.898 -1.898 9.875 1.00 0.00 C ATOM 644 NZ LYS A 42 -15.458 -0.477 9.778 1.00 0.00 N ATOM 0 H LYS A 42 -10.789 -4.756 7.737 1.00 0.00 H new ATOM 0 HA LYS A 42 -10.926 -2.597 9.619 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -12.687 -3.559 7.966 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -12.954 -4.795 9.180 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -13.628 -3.135 10.823 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -13.164 -1.820 9.760 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.880 -2.565 8.107 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -15.353 -3.858 9.191 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -16.897 -1.997 9.450 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -15.969 -2.183 10.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -16.226 0.147 10.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -14.621 -0.331 10.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -15.220 -0.254 8.791 1.00 0.00 H new ATOM 658 N LYS A 43 -9.968 -5.313 10.767 1.00 0.00 N ATOM 659 CA LYS A 43 -9.563 -6.046 11.949 1.00 0.00 C ATOM 660 C LYS A 43 -8.300 -5.439 12.549 1.00 0.00 C ATOM 661 O LYS A 43 -7.727 -5.990 13.488 1.00 0.00 O ATOM 662 CB LYS A 43 -9.300 -7.512 11.601 1.00 0.00 C ATOM 663 CG LYS A 43 -10.528 -8.259 11.117 1.00 0.00 C ATOM 664 CD LYS A 43 -11.602 -8.333 12.190 1.00 0.00 C ATOM 665 CE LYS A 43 -12.780 -9.180 11.733 1.00 0.00 C ATOM 666 NZ LYS A 43 -12.392 -10.606 11.528 1.00 0.00 N ATOM 0 H LYS A 43 -9.457 -5.571 9.923 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.371 -5.985 12.678 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.531 -7.560 10.830 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -8.902 -8.018 12.481 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -10.930 -7.763 10.233 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.245 -9.268 10.816 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.180 -8.755 13.102 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.946 -7.328 12.433 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -13.577 -9.123 12.474 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -13.180 -8.775 10.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.248 -11.196 11.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -11.863 -10.697 10.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -11.794 -10.920 12.319 1.00 0.00 H new ATOM 680 N LYS A 44 -7.868 -4.309 11.979 1.00 0.00 N ATOM 681 CA LYS A 44 -6.631 -3.629 12.383 1.00 0.00 C ATOM 682 C LYS A 44 -5.408 -4.458 12.003 1.00 0.00 C ATOM 683 O LYS A 44 -4.293 -4.176 12.436 1.00 0.00 O ATOM 684 CB LYS A 44 -6.604 -3.332 13.888 1.00 0.00 C ATOM 685 CG LYS A 44 -7.775 -2.501 14.384 1.00 0.00 C ATOM 686 CD LYS A 44 -7.666 -2.249 15.881 1.00 0.00 C ATOM 687 CE LYS A 44 -8.891 -1.538 16.432 1.00 0.00 C ATOM 688 NZ LYS A 44 -9.045 -0.166 15.881 1.00 0.00 N ATOM 0 H LYS A 44 -8.366 -3.839 11.223 1.00 0.00 H new ATOM 0 HA LYS A 44 -6.604 -2.679 11.849 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -6.588 -4.276 14.432 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.677 -2.811 14.127 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.803 -1.550 13.852 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.710 -3.016 14.165 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.535 -3.199 16.399 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.778 -1.650 16.084 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -9.782 -2.122 16.200 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.819 -1.484 17.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.864 0.296 16.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.186 0.386 16.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.192 -0.219 14.853 1.00 0.00 H new ATOM 702 N LEU A 45 -5.617 -5.469 11.179 1.00 0.00 N ATOM 703 CA LEU A 45 -4.533 -6.342 10.765 1.00 0.00 C ATOM 704 C LEU A 45 -4.008 -5.911 9.402 1.00 0.00 C ATOM 705 O LEU A 45 -4.788 -5.702 8.466 1.00 0.00 O ATOM 706 CB LEU A 45 -5.008 -7.799 10.709 1.00 0.00 C ATOM 707 CG LEU A 45 -5.538 -8.370 12.028 1.00 0.00 C ATOM 708 CD1 LEU A 45 -6.060 -9.787 11.829 1.00 0.00 C ATOM 709 CD2 LEU A 45 -4.456 -8.337 13.097 1.00 0.00 C ATOM 0 H LEU A 45 -6.527 -5.706 10.783 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.728 -6.267 11.496 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.793 -7.878 9.957 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.179 -8.421 10.371 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.368 -7.748 12.364 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.432 -10.174 12.778 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.869 -9.777 11.099 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.253 -10.425 11.468 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.851 -8.746 14.027 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.604 -8.933 12.771 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.137 -7.308 13.260 1.00 0.00 H new ATOM 721 N SER A 46 -2.697 -5.773 9.294 1.00 0.00 N ATOM 722 CA SER A 46 -2.072 -5.366 8.049 1.00 0.00 C ATOM 723 C SER A 46 -1.807 -6.583 7.167 1.00 0.00 C ATOM 724 O SER A 46 -0.921 -7.386 7.453 1.00 0.00 O ATOM 725 CB SER A 46 -0.768 -4.620 8.341 1.00 0.00 C ATOM 726 OG SER A 46 0.080 -5.396 9.177 1.00 0.00 O ATOM 0 H SER A 46 -2.043 -5.938 10.059 1.00 0.00 H new ATOM 0 HA SER A 46 -2.747 -4.697 7.515 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.256 -4.393 7.406 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.989 -3.667 8.823 1.00 0.00 H new ATOM 0 HG SER A 46 0.032 -6.337 8.908 1.00 0.00 H new ATOM 732 N VAL A 47 -2.597 -6.727 6.115 1.00 0.00 N ATOM 733 CA VAL A 47 -2.436 -7.832 5.182 1.00 0.00 C ATOM 734 C VAL A 47 -1.418 -7.458 4.110 1.00 0.00 C ATOM 735 O VAL A 47 -1.564 -6.431 3.448 1.00 0.00 O ATOM 736 CB VAL A 47 -3.783 -8.206 4.523 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.609 -9.356 3.542 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.805 -8.562 5.588 1.00 0.00 C ATOM 0 H VAL A 47 -3.359 -6.090 5.885 1.00 0.00 H new ATOM 0 HA VAL A 47 -2.078 -8.699 5.737 1.00 0.00 H new ATOM 0 HB VAL A 47 -4.144 -7.342 3.965 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.572 -9.599 3.092 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.907 -9.065 2.761 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -3.224 -10.229 4.069 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.750 -8.824 5.112 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.444 -9.410 6.169 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.955 -7.708 6.248 1.00 0.00 H new ATOM 748 N CYS A 48 -0.387 -8.279 3.948 1.00 0.00 N ATOM 749 CA CYS A 48 0.689 -7.965 3.026 1.00 0.00 C ATOM 750 C CYS A 48 0.359 -8.494 1.646 1.00 0.00 C ATOM 751 O CYS A 48 0.760 -9.592 1.261 1.00 0.00 O ATOM 752 CB CYS A 48 2.009 -8.541 3.528 1.00 0.00 C ATOM 753 SG CYS A 48 2.328 -8.169 5.285 1.00 0.00 S ATOM 0 H CYS A 48 -0.277 -9.164 4.443 1.00 0.00 H new ATOM 0 HA CYS A 48 0.797 -6.882 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.004 -9.622 3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.825 -8.144 2.924 1.00 0.00 H new ATOM 758 N ALA A 49 -0.397 -7.709 0.922 1.00 0.00 N ATOM 759 CA ALA A 49 -0.885 -8.088 -0.377 1.00 0.00 C ATOM 760 C ALA A 49 0.255 -8.130 -1.379 1.00 0.00 C ATOM 761 O ALA A 49 1.173 -7.312 -1.332 1.00 0.00 O ATOM 762 CB ALA A 49 -1.967 -7.112 -0.809 1.00 0.00 C ATOM 0 H ALA A 49 -0.693 -6.780 1.221 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.316 -9.088 -0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.340 -7.395 -1.793 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.786 -7.135 -0.090 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.552 -6.105 -0.854 1.00 0.00 H new ATOM 768 N ASN A 50 0.203 -9.110 -2.262 1.00 0.00 N ATOM 769 CA ASN A 50 1.240 -9.276 -3.262 1.00 0.00 C ATOM 770 C ASN A 50 1.010 -8.320 -4.413 1.00 0.00 C ATOM 771 O ASN A 50 -0.089 -8.262 -4.964 1.00 0.00 O ATOM 772 CB ASN A 50 1.264 -10.702 -3.827 1.00 0.00 C ATOM 773 CG ASN A 50 1.614 -11.781 -2.824 1.00 0.00 C ATOM 774 OD1 ASN A 50 2.300 -12.742 -3.165 1.00 0.00 O ATOM 775 ND2 ASN A 50 1.140 -11.652 -1.594 1.00 0.00 N ATOM 0 H ASN A 50 -0.545 -9.802 -2.307 1.00 0.00 H new ATOM 0 HA ASN A 50 2.191 -9.071 -2.771 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.285 -10.925 -4.252 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.983 -10.741 -4.645 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.341 -12.365 -0.893 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.574 -10.840 -1.348 1.00 0.00 H new ATOM 782 N PRO A 51 2.038 -7.576 -4.815 1.00 0.00 N ATOM 783 CA PRO A 51 1.972 -6.760 -6.025 1.00 0.00 C ATOM 784 C PRO A 51 2.033 -7.622 -7.294 1.00 0.00 C ATOM 785 O PRO A 51 2.390 -7.152 -8.370 1.00 0.00 O ATOM 786 CB PRO A 51 3.192 -5.843 -5.925 1.00 0.00 C ATOM 787 CG PRO A 51 4.127 -6.488 -4.955 1.00 0.00 C ATOM 788 CD PRO A 51 3.325 -7.447 -4.110 1.00 0.00 C ATOM 0 HA PRO A 51 1.035 -6.208 -6.096 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.666 -5.721 -6.899 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.903 -4.849 -5.584 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.921 -7.016 -5.483 1.00 0.00 H new ATOM 0 HG3 PRO A 51 4.606 -5.736 -4.329 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.826 -8.411 -4.020 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.187 -7.064 -3.099 1.00 0.00 H new ATOM 796 N LYS A 52 1.651 -8.884 -7.147 1.00 0.00 N ATOM 797 CA LYS A 52 1.707 -9.861 -8.227 1.00 0.00 C ATOM 798 C LYS A 52 0.315 -10.339 -8.622 1.00 0.00 C ATOM 799 O LYS A 52 0.123 -10.906 -9.696 1.00 0.00 O ATOM 800 CB LYS A 52 2.528 -11.069 -7.783 1.00 0.00 C ATOM 801 CG LYS A 52 4.018 -10.796 -7.681 1.00 0.00 C ATOM 802 CD LYS A 52 4.793 -12.067 -7.384 1.00 0.00 C ATOM 803 CE LYS A 52 4.752 -12.433 -5.909 1.00 0.00 C ATOM 804 NZ LYS A 52 5.607 -11.526 -5.094 1.00 0.00 N ATOM 0 H LYS A 52 1.291 -9.261 -6.270 1.00 0.00 H new ATOM 0 HA LYS A 52 2.168 -9.377 -9.088 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.163 -11.407 -6.813 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.365 -11.885 -8.487 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.375 -10.360 -8.614 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.203 -10.063 -6.896 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.381 -12.887 -7.972 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.830 -11.940 -7.696 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.724 -12.384 -5.550 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.086 -13.462 -5.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.733 -11.929 -4.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.535 -11.421 -5.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.151 -10.594 -5.018 1.00 0.00 H new ATOM 818 N GLN A 53 -0.654 -10.105 -7.750 1.00 0.00 N ATOM 819 CA GLN A 53 -1.985 -10.680 -7.906 1.00 0.00 C ATOM 820 C GLN A 53 -3.004 -9.607 -8.275 1.00 0.00 C ATOM 821 O GLN A 53 -2.917 -8.471 -7.811 1.00 0.00 O ATOM 822 CB GLN A 53 -2.375 -11.395 -6.614 1.00 0.00 C ATOM 823 CG GLN A 53 -1.906 -10.646 -5.383 1.00 0.00 C ATOM 824 CD GLN A 53 -2.000 -11.457 -4.114 1.00 0.00 C ATOM 825 OE1 GLN A 53 -1.892 -12.679 -4.130 1.00 0.00 O ATOM 826 NE2 GLN A 53 -2.194 -10.771 -2.998 1.00 0.00 N ATOM 0 H GLN A 53 -0.544 -9.518 -6.923 1.00 0.00 H new ATOM 0 HA GLN A 53 -1.973 -11.403 -8.722 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -3.458 -11.510 -6.577 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.948 -12.398 -6.612 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.872 -10.333 -5.529 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.500 -9.739 -5.270 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.278 -9.755 -3.032 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.259 -11.259 -2.104 1.00 0.00 H new ATOM 835 N THR A 54 -3.975 -9.982 -9.096 1.00 0.00 N ATOM 836 CA THR A 54 -4.887 -9.019 -9.691 1.00 0.00 C ATOM 837 C THR A 54 -6.032 -8.597 -8.776 1.00 0.00 C ATOM 838 O THR A 54 -6.606 -7.527 -8.976 1.00 0.00 O ATOM 839 CB THR A 54 -5.464 -9.555 -10.996 1.00 0.00 C ATOM 840 OG1 THR A 54 -5.675 -10.971 -10.886 1.00 0.00 O ATOM 841 CG2 THR A 54 -4.541 -9.241 -12.163 1.00 0.00 C ATOM 0 H THR A 54 -4.151 -10.950 -9.365 1.00 0.00 H new ATOM 0 HA THR A 54 -4.283 -8.131 -9.875 1.00 0.00 H new ATOM 0 HB THR A 54 -6.420 -9.067 -11.185 1.00 0.00 H new ATOM 0 HG1 THR A 54 -6.048 -11.312 -11.726 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.973 -9.633 -13.084 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.419 -8.161 -12.250 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.569 -9.703 -11.993 1.00 0.00 H new ATOM 849 N TRP A 55 -6.384 -9.414 -7.789 1.00 0.00 N ATOM 850 CA TRP A 55 -7.371 -8.980 -6.807 1.00 0.00 C ATOM 851 C TRP A 55 -6.807 -7.789 -6.060 1.00 0.00 C ATOM 852 O TRP A 55 -7.523 -6.865 -5.682 1.00 0.00 O ATOM 853 CB TRP A 55 -7.772 -10.104 -5.857 1.00 0.00 C ATOM 854 CG TRP A 55 -6.706 -10.507 -4.918 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.783 -11.454 -5.089 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.472 -9.952 -3.662 1.00 0.00 C ATOM 857 NE1 TRP A 55 -4.985 -11.544 -3.997 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.387 -10.617 -3.092 1.00 0.00 C ATOM 859 CE3 TRP A 55 -7.077 -8.959 -2.973 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -4.905 -10.297 -1.833 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.625 -8.641 -1.755 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.541 -9.292 -1.177 1.00 0.00 C ATOM 0 H TRP A 55 -6.013 -10.354 -7.649 1.00 0.00 H new ATOM 0 HA TRP A 55 -8.287 -8.691 -7.323 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.645 -9.789 -5.286 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.072 -10.972 -6.444 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.685 -12.064 -5.974 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -4.212 -12.199 -3.876 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.915 -8.429 -3.401 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -4.067 -10.820 -1.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -7.117 -7.854 -1.203 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.201 -8.995 -0.196 1.00 0.00 H new ATOM 873 N VAL A 56 -5.496 -7.815 -5.901 1.00 0.00 N ATOM 874 CA VAL A 56 -4.767 -6.699 -5.356 1.00 0.00 C ATOM 875 C VAL A 56 -4.782 -5.543 -6.343 1.00 0.00 C ATOM 876 O VAL A 56 -5.074 -4.416 -5.968 1.00 0.00 O ATOM 877 CB VAL A 56 -3.317 -7.101 -5.026 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.443 -5.888 -4.822 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.290 -7.973 -3.793 1.00 0.00 C ATOM 0 H VAL A 56 -4.912 -8.614 -6.148 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.251 -6.386 -4.431 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.921 -7.661 -5.873 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.427 -6.207 -4.591 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.437 -5.287 -5.731 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.833 -5.293 -3.996 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.261 -8.252 -3.567 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.710 -7.424 -2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.879 -8.873 -3.971 1.00 0.00 H new ATOM 889 N LYS A 57 -4.494 -5.845 -7.613 1.00 0.00 N ATOM 890 CA LYS A 57 -4.477 -4.828 -8.663 1.00 0.00 C ATOM 891 C LYS A 57 -5.808 -4.096 -8.725 1.00 0.00 C ATOM 892 O LYS A 57 -5.845 -2.892 -8.929 1.00 0.00 O ATOM 893 CB LYS A 57 -4.165 -5.446 -10.028 1.00 0.00 C ATOM 894 CG LYS A 57 -2.810 -6.142 -10.111 1.00 0.00 C ATOM 895 CD LYS A 57 -1.858 -5.705 -9.018 1.00 0.00 C ATOM 896 CE LYS A 57 -0.472 -6.298 -9.211 1.00 0.00 C ATOM 897 NZ LYS A 57 0.218 -5.724 -10.398 1.00 0.00 N ATOM 0 H LYS A 57 -4.270 -6.786 -7.936 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.690 -4.116 -8.416 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.945 -6.166 -10.274 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.204 -4.663 -10.785 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.956 -7.220 -10.049 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.360 -5.936 -11.082 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.790 -4.617 -9.008 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.252 -6.009 -8.048 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.128 -6.116 -8.319 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.553 -7.379 -9.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.229 -5.967 -10.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.202 -6.114 -11.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 0.111 -4.690 -10.395 1.00 0.00 H new ATOM 911 N TYR A 58 -6.896 -4.830 -8.535 1.00 0.00 N ATOM 912 CA TYR A 58 -8.220 -4.239 -8.510 1.00 0.00 C ATOM 913 C TYR A 58 -8.370 -3.300 -7.314 1.00 0.00 C ATOM 914 O TYR A 58 -8.725 -2.128 -7.474 1.00 0.00 O ATOM 915 CB TYR A 58 -9.287 -5.339 -8.472 1.00 0.00 C ATOM 916 CG TYR A 58 -10.613 -4.892 -7.902 1.00 0.00 C ATOM 917 CD1 TYR A 58 -11.291 -3.800 -8.425 1.00 0.00 C ATOM 918 CD2 TYR A 58 -11.180 -5.565 -6.832 1.00 0.00 C ATOM 919 CE1 TYR A 58 -12.497 -3.391 -7.896 1.00 0.00 C ATOM 920 CE2 TYR A 58 -12.385 -5.166 -6.296 1.00 0.00 C ATOM 921 CZ TYR A 58 -13.041 -4.078 -6.830 1.00 0.00 C ATOM 922 OH TYR A 58 -14.246 -3.676 -6.298 1.00 0.00 O ATOM 0 H TYR A 58 -6.883 -5.840 -8.396 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.357 -3.652 -9.418 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.446 -5.712 -9.484 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.912 -6.174 -7.880 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.867 -3.262 -9.260 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.668 -6.418 -6.410 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -13.012 -2.539 -8.313 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.813 -5.703 -5.462 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.489 -4.266 -5.554 1.00 0.00 H new ATOM 932 N ILE A 59 -8.085 -3.813 -6.126 1.00 0.00 N ATOM 933 CA ILE A 59 -8.250 -3.040 -4.908 1.00 0.00 C ATOM 934 C ILE A 59 -7.327 -1.818 -4.908 1.00 0.00 C ATOM 935 O ILE A 59 -7.764 -0.705 -4.617 1.00 0.00 O ATOM 936 CB ILE A 59 -8.003 -3.898 -3.649 1.00 0.00 C ATOM 937 CG1 ILE A 59 -8.973 -5.081 -3.615 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.174 -3.057 -2.397 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.711 -6.050 -2.486 1.00 0.00 C ATOM 0 H ILE A 59 -7.738 -4.761 -5.982 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.284 -2.697 -4.881 1.00 0.00 H new ATOM 0 HB ILE A 59 -6.982 -4.277 -3.684 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.991 -4.702 -3.527 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.912 -5.616 -4.563 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.997 -3.675 -1.517 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.460 -2.233 -2.412 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.188 -2.658 -2.362 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.438 -6.861 -2.527 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.705 -6.459 -2.583 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.801 -5.530 -1.532 1.00 0.00 H new ATOM 951 N VAL A 60 -6.063 -2.011 -5.277 1.00 0.00 N ATOM 952 CA VAL A 60 -5.116 -0.901 -5.318 1.00 0.00 C ATOM 953 C VAL A 60 -5.451 0.064 -6.468 1.00 0.00 C ATOM 954 O VAL A 60 -5.128 1.242 -6.404 1.00 0.00 O ATOM 955 CB VAL A 60 -3.637 -1.372 -5.429 1.00 0.00 C ATOM 956 CG1 VAL A 60 -3.371 -2.067 -6.751 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.684 -0.202 -5.250 1.00 0.00 C ATOM 0 H VAL A 60 -5.675 -2.914 -5.549 1.00 0.00 H new ATOM 0 HA VAL A 60 -5.217 -0.377 -4.367 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.464 -2.092 -4.629 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.328 -2.382 -6.793 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -4.018 -2.940 -6.840 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.576 -1.379 -7.571 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.656 -0.554 -5.331 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.874 0.544 -6.022 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.837 0.245 -4.268 1.00 0.00 H new ATOM 967 N ARG A 61 -6.124 -0.427 -7.505 1.00 0.00 N ATOM 968 CA ARG A 61 -6.552 0.436 -8.607 1.00 0.00 C ATOM 969 C ARG A 61 -7.562 1.463 -8.111 1.00 0.00 C ATOM 970 O ARG A 61 -7.585 2.609 -8.569 1.00 0.00 O ATOM 971 CB ARG A 61 -7.160 -0.396 -9.740 1.00 0.00 C ATOM 972 CG ARG A 61 -7.500 0.407 -10.980 1.00 0.00 C ATOM 973 CD ARG A 61 -8.006 -0.495 -12.097 1.00 0.00 C ATOM 974 NE ARG A 61 -9.215 -1.233 -11.720 1.00 0.00 N ATOM 975 CZ ARG A 61 -9.496 -2.477 -12.124 1.00 0.00 C ATOM 976 NH1 ARG A 61 -8.638 -3.151 -12.882 1.00 0.00 N ATOM 977 NH2 ARG A 61 -10.638 -3.048 -11.760 1.00 0.00 N ATOM 0 H ARG A 61 -6.384 -1.408 -7.607 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.677 0.959 -8.993 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.461 -1.187 -10.012 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.065 -0.882 -9.375 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.259 1.151 -10.738 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -6.617 0.950 -11.319 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.214 0.108 -12.981 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -7.223 -1.202 -12.371 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.886 -0.767 -11.109 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.756 -2.720 -13.161 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.861 -4.099 -13.185 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -11.299 -2.538 -11.174 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.855 -3.996 -12.067 1.00 0.00 H new ATOM 991 N LEU A 62 -8.391 1.042 -7.163 1.00 0.00 N ATOM 992 CA LEU A 62 -9.378 1.924 -6.555 1.00 0.00 C ATOM 993 C LEU A 62 -8.760 2.733 -5.415 1.00 0.00 C ATOM 994 O LEU A 62 -9.233 3.818 -5.082 1.00 0.00 O ATOM 995 CB LEU A 62 -10.570 1.119 -6.030 1.00 0.00 C ATOM 996 CG LEU A 62 -11.453 0.485 -7.105 1.00 0.00 C ATOM 997 CD1 LEU A 62 -12.605 -0.272 -6.465 1.00 0.00 C ATOM 998 CD2 LEU A 62 -11.982 1.543 -8.059 1.00 0.00 C ATOM 0 H LEU A 62 -8.398 0.090 -6.798 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.726 2.614 -7.324 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.196 0.330 -5.378 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -11.188 1.774 -5.415 1.00 0.00 H new ATOM 0 HG LEU A 62 -10.846 -0.219 -7.675 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -13.225 -0.718 -7.243 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -12.211 -1.058 -5.821 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -13.207 0.416 -5.871 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -12.608 1.070 -8.816 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.572 2.271 -7.503 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -11.146 2.047 -8.543 1.00 0.00 H new ATOM 1010 N LEU A 63 -7.702 2.195 -4.827 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.054 2.823 -3.679 1.00 0.00 C ATOM 1012 C LEU A 63 -5.987 3.831 -4.096 1.00 0.00 C ATOM 1013 O LEU A 63 -5.747 4.815 -3.398 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.457 1.752 -2.770 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.500 0.947 -1.990 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -6.847 -0.189 -1.225 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -8.266 1.857 -1.043 1.00 0.00 C ATOM 0 H LEU A 63 -7.270 1.321 -5.126 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.816 3.378 -3.132 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.862 1.067 -3.374 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.777 2.227 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 63 -8.201 0.514 -2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.609 -0.745 -0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.342 -0.855 -1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.120 0.217 -0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.004 1.272 -0.494 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.572 2.317 -0.340 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.771 2.635 -1.615 1.00 0.00 H new ATOM 1029 N SER A 64 -5.345 3.578 -5.228 1.00 0.00 N ATOM 1030 CA SER A 64 -4.335 4.478 -5.760 1.00 0.00 C ATOM 1031 C SER A 64 -5.009 5.645 -6.472 1.00 0.00 C ATOM 1032 O SER A 64 -4.524 6.776 -6.443 1.00 0.00 O ATOM 1033 CB SER A 64 -3.419 3.717 -6.730 1.00 0.00 C ATOM 1034 OG SER A 64 -2.321 4.510 -7.152 1.00 0.00 O ATOM 0 H SER A 64 -5.509 2.749 -5.799 1.00 0.00 H new ATOM 0 HA SER A 64 -3.731 4.868 -4.941 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.049 2.813 -6.246 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.994 3.401 -7.600 1.00 0.00 H new ATOM 0 HG SER A 64 -1.778 4.003 -7.791 1.00 0.00 H new