USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 400 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 37 CYS SG : rot -143:sc= 0.313 USER MOD Set 1.2: A 39 MET CE :methyl 167:sc= -0.0446 (180deg=-0.258) USER MOD Set 1.3: A 40 CYS SG : rot 147:sc= 0.763 USER MOD Set 1.4: A 56 HIS : no HE2:sc= 0.379 K(o=1.4,f=0.19) USER MOD Set 2.1: A 10 CYS SG : rot 70:sc= 1.94 USER MOD Set 2.2: A 13 CYS SG : rot -52:sc= -1.1! USER MOD Set 2.3: A 29 HIS : no HE2:sc= -0.282 K(o=-2,f=-3.3) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -2.52 K(o=-2,f=0.34) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 2.37 (180deg=2.36) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc=-0.000126 K(o=-0.00013,f=-1.6) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 179:sc= 0.095 (180deg=0.0383) USER MOD Single : A 32 SER OG : rot 70:sc= 1.33 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.593! X(o=-0.59!,f=-0.59) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -1.16 K(o=-1.2,f=-3.1!) USER MOD Single : A 51 GLN : amide:sc= -0.0119 K(o=-0.012,f=-1) USER MOD Single : A 58 GLN : amide:sc= -0.656 X(o=-0.66,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 19.607 1.210 -2.617 1.00 0.00 N ATOM 87 CA HIS A 7 18.942 0.157 -3.292 1.00 0.00 C ATOM 88 C HIS A 7 17.823 -0.409 -2.495 1.00 0.00 C ATOM 89 O HIS A 7 16.843 -0.920 -3.044 1.00 0.00 O ATOM 90 CB HIS A 7 19.895 -0.927 -3.829 1.00 0.00 C ATOM 91 CG HIS A 7 20.844 -0.449 -4.897 1.00 0.00 C ATOM 92 ND1 HIS A 7 22.225 -0.496 -4.796 1.00 0.00 N ATOM 93 CD2 HIS A 7 20.582 0.063 -6.124 1.00 0.00 C ATOM 94 CE1 HIS A 7 22.741 -0.023 -5.932 1.00 0.00 C ATOM 95 NE2 HIS A 7 21.782 0.332 -6.778 1.00 0.00 N ATOM 0 HA HIS A 7 18.496 0.612 -4.176 1.00 0.00 H new ATOM 0 HB2 HIS A 7 20.475 -1.328 -2.998 1.00 0.00 H new ATOM 0 HB3 HIS A 7 19.302 -1.749 -4.229 1.00 0.00 H new ATOM 0 HD2 HIS A 7 19.597 0.236 -6.531 1.00 0.00 H new ATOM 0 HE1 HIS A 7 23.798 0.060 -6.136 1.00 0.00 H new ATOM 0 HE2 HIS A 7 21.899 0.721 -7.713 1.00 0.00 H new ATOM 103 N LYS A 8 17.925 -0.300 -1.240 1.00 0.00 N ATOM 104 CA LYS A 8 16.896 -0.819 -0.386 1.00 0.00 C ATOM 105 C LYS A 8 16.233 0.296 0.402 1.00 0.00 C ATOM 106 O LYS A 8 16.570 0.554 1.550 1.00 0.00 O ATOM 107 CB LYS A 8 17.440 -1.934 0.536 1.00 0.00 C ATOM 108 CG LYS A 8 18.051 -3.124 -0.213 1.00 0.00 C ATOM 109 CD LYS A 8 16.996 -3.900 -0.998 1.00 0.00 C ATOM 110 CE LYS A 8 17.623 -4.925 -1.935 1.00 0.00 C ATOM 111 NZ LYS A 8 18.451 -5.936 -1.235 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.707 0.143 -0.757 1.00 0.00 H new ATOM 0 HA LYS A 8 16.131 -1.273 -1.016 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.195 -1.508 1.197 1.00 0.00 H new ATOM 0 HB3 LYS A 8 16.629 -2.295 1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.823 -2.767 -0.895 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.538 -3.790 0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.326 -4.406 -0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.389 -3.203 -1.576 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.832 -5.433 -2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.240 -4.406 -2.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.833 -6.611 -1.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 19.236 -5.462 -0.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.866 -6.445 -0.542 1.00 0.00 H new ATOM 125 N LYS A 9 15.364 1.019 -0.268 1.00 0.00 N ATOM 126 CA LYS A 9 14.539 2.029 0.352 1.00 0.00 C ATOM 127 C LYS A 9 13.122 1.943 -0.117 1.00 0.00 C ATOM 128 O LYS A 9 12.870 1.767 -1.313 1.00 0.00 O ATOM 129 CB LYS A 9 15.112 3.478 0.268 1.00 0.00 C ATOM 130 CG LYS A 9 15.776 3.895 -1.048 1.00 0.00 C ATOM 131 CD LYS A 9 14.784 4.114 -2.174 1.00 0.00 C ATOM 132 CE LYS A 9 15.499 4.493 -3.457 1.00 0.00 C ATOM 133 NZ LYS A 9 14.574 4.707 -4.577 1.00 0.00 N1+ ATOM 0 H LYS A 9 15.209 0.920 -1.271 1.00 0.00 H new ATOM 0 HA LYS A 9 14.551 1.800 1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.299 4.175 0.471 1.00 0.00 H new ATOM 0 HB3 LYS A 9 15.843 3.599 1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.342 4.813 -0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.491 3.128 -1.346 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.201 3.207 -2.332 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.082 4.901 -1.898 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.079 5.401 -3.291 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.207 3.707 -3.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.113 4.963 -5.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.038 3.834 -4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.914 5.476 -4.341 1.00 0.00 H new ATOM 147 N CYS A 10 12.212 2.006 0.813 1.00 0.00 N ATOM 148 CA CYS A 10 10.805 2.060 0.516 1.00 0.00 C ATOM 149 C CYS A 10 10.549 3.308 -0.273 1.00 0.00 C ATOM 150 O CYS A 10 10.803 4.386 0.208 1.00 0.00 O ATOM 151 CB CYS A 10 10.043 2.134 1.814 1.00 0.00 C ATOM 152 SG CYS A 10 8.233 2.380 1.716 1.00 0.00 S ATOM 0 H CYS A 10 12.426 2.022 1.810 1.00 0.00 H new ATOM 0 HA CYS A 10 10.491 1.181 -0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.228 1.213 2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 10 10.462 2.949 2.404 1.00 0.00 H new ATOM 0 HG CYS A 10 7.674 1.304 1.247 1.00 0.00 H new ATOM 157 N PRO A 11 10.036 3.208 -1.476 1.00 0.00 N ATOM 158 CA PRO A 11 9.800 4.385 -2.289 1.00 0.00 C ATOM 159 C PRO A 11 8.602 5.206 -1.779 1.00 0.00 C ATOM 160 O PRO A 11 8.308 6.283 -2.287 1.00 0.00 O ATOM 161 CB PRO A 11 9.520 3.824 -3.682 1.00 0.00 C ATOM 162 CG PRO A 11 9.101 2.403 -3.475 1.00 0.00 C ATOM 163 CD PRO A 11 9.671 1.953 -2.163 1.00 0.00 C ATOM 0 HA PRO A 11 10.648 5.070 -2.268 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.737 4.393 -4.182 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.408 3.882 -4.312 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.014 2.320 -3.470 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.464 1.774 -4.287 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.943 1.382 -1.588 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.540 1.310 -2.306 1.00 0.00 H new ATOM 171 N LEU A 12 7.903 4.680 -0.781 1.00 0.00 N ATOM 172 CA LEU A 12 6.745 5.360 -0.253 1.00 0.00 C ATOM 173 C LEU A 12 7.084 6.151 1.018 1.00 0.00 C ATOM 174 O LEU A 12 6.722 7.318 1.129 1.00 0.00 O ATOM 175 CB LEU A 12 5.586 4.393 0.028 1.00 0.00 C ATOM 176 CG LEU A 12 5.182 3.388 -1.085 1.00 0.00 C ATOM 177 CD1 LEU A 12 5.284 3.962 -2.499 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.945 2.099 -0.957 1.00 0.00 C ATOM 0 H LEU A 12 8.121 3.792 -0.329 1.00 0.00 H new ATOM 0 HA LEU A 12 6.424 6.060 -1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.840 3.819 0.919 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.707 4.989 0.273 1.00 0.00 H new ATOM 0 HG LEU A 12 4.124 3.179 -0.929 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.986 3.203 -3.222 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.626 4.827 -2.589 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.312 4.266 -2.695 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.641 1.416 -1.750 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.013 2.299 -1.040 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.735 1.647 0.012 1.00 0.00 H new ATOM 190 N CYS A 13 7.779 5.521 1.984 1.00 0.00 N ATOM 191 CA CYS A 13 8.095 6.235 3.245 1.00 0.00 C ATOM 192 C CYS A 13 9.579 6.530 3.360 1.00 0.00 C ATOM 193 O CYS A 13 10.046 7.152 4.317 1.00 0.00 O ATOM 194 CB CYS A 13 7.599 5.467 4.483 1.00 0.00 C ATOM 195 SG CYS A 13 8.478 3.920 4.942 1.00 0.00 S ATOM 0 H CYS A 13 8.122 4.562 1.927 1.00 0.00 H new ATOM 0 HA CYS A 13 7.560 7.184 3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.644 6.143 5.337 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.549 5.221 4.326 1.00 0.00 H new ATOM 0 HG CYS A 13 8.539 3.133 3.909 1.00 0.00 H new ATOM 200 N GLU A 14 10.298 6.028 2.396 1.00 0.00 N ATOM 201 CA GLU A 14 11.753 6.178 2.266 1.00 0.00 C ATOM 202 C GLU A 14 12.536 5.531 3.390 1.00 0.00 C ATOM 203 O GLU A 14 13.691 5.881 3.643 1.00 0.00 O ATOM 204 CB GLU A 14 12.167 7.616 1.995 1.00 0.00 C ATOM 205 CG GLU A 14 11.715 8.096 0.627 1.00 0.00 C ATOM 206 CD GLU A 14 12.284 9.428 0.276 1.00 0.00 C ATOM 207 OE1 GLU A 14 13.491 9.496 -0.066 1.00 0.00 O1- ATOM 208 OE2 GLU A 14 11.565 10.429 0.340 1.00 0.00 O ATOM 0 H GLU A 14 9.888 5.479 1.641 1.00 0.00 H new ATOM 0 HA GLU A 14 12.028 5.610 1.377 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.745 8.264 2.763 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.251 7.700 2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.012 7.367 -0.127 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.627 8.152 0.606 1.00 0.00 H new ATOM 215 N LEU A 15 11.911 4.541 4.024 1.00 0.00 N ATOM 216 CA LEU A 15 12.575 3.748 5.035 1.00 0.00 C ATOM 217 C LEU A 15 13.684 2.978 4.353 1.00 0.00 C ATOM 218 O LEU A 15 13.444 2.299 3.340 1.00 0.00 O ATOM 219 CB LEU A 15 11.618 2.746 5.672 1.00 0.00 C ATOM 220 CG LEU A 15 12.145 2.037 6.921 1.00 0.00 C ATOM 221 CD1 LEU A 15 12.153 2.972 8.097 1.00 0.00 C ATOM 222 CD2 LEU A 15 11.335 0.827 7.241 1.00 0.00 C ATOM 0 H LEU A 15 10.942 4.275 3.849 1.00 0.00 H new ATOM 0 HA LEU A 15 12.952 4.407 5.817 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.695 3.265 5.932 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.361 1.992 4.928 1.00 0.00 H new ATOM 0 HG LEU A 15 13.167 1.720 6.712 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.531 2.449 8.975 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.795 3.826 7.879 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.139 3.321 8.291 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.736 0.347 8.134 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.300 1.119 7.420 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.376 0.130 6.404 1.00 0.00 H new ATOM 234 N MET A 16 14.856 3.095 4.871 1.00 0.00 N ATOM 235 CA MET A 16 15.998 2.494 4.302 1.00 0.00 C ATOM 236 C MET A 16 16.257 1.181 4.992 1.00 0.00 C ATOM 237 O MET A 16 16.210 1.097 6.216 1.00 0.00 O ATOM 238 CB MET A 16 17.171 3.442 4.459 1.00 0.00 C ATOM 239 CG MET A 16 18.429 2.978 3.801 1.00 0.00 C ATOM 240 SD MET A 16 19.724 4.234 3.863 1.00 0.00 S ATOM 241 CE MET A 16 21.066 3.368 3.049 1.00 0.00 C ATOM 0 H MET A 16 15.046 3.625 5.722 1.00 0.00 H new ATOM 0 HA MET A 16 15.849 2.297 3.240 1.00 0.00 H new ATOM 0 HB2 MET A 16 16.896 4.413 4.047 1.00 0.00 H new ATOM 0 HB3 MET A 16 17.364 3.590 5.522 1.00 0.00 H new ATOM 0 HG2 MET A 16 18.781 2.070 4.290 1.00 0.00 H new ATOM 0 HG3 MET A 16 18.222 2.721 2.762 1.00 0.00 H new ATOM 0 HE1 MET A 16 21.943 4.013 3.008 1.00 0.00 H new ATOM 0 HE2 MET A 16 21.307 2.463 3.607 1.00 0.00 H new ATOM 0 HE3 MET A 16 20.765 3.100 2.036 1.00 0.00 H new ATOM 251 N PHE A 17 16.497 0.174 4.227 1.00 0.00 N ATOM 252 CA PHE A 17 16.716 -1.141 4.745 1.00 0.00 C ATOM 253 C PHE A 17 18.160 -1.510 4.512 1.00 0.00 C ATOM 254 O PHE A 17 18.820 -0.871 3.692 1.00 0.00 O ATOM 255 CB PHE A 17 15.807 -2.141 4.021 1.00 0.00 C ATOM 256 CG PHE A 17 14.346 -1.839 4.119 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.647 -2.120 5.277 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.668 -1.284 3.047 1.00 0.00 C ATOM 259 CE1 PHE A 17 12.301 -1.856 5.363 1.00 0.00 C ATOM 260 CE2 PHE A 17 12.322 -1.015 3.129 1.00 0.00 C ATOM 261 CZ PHE A 17 11.638 -1.302 4.287 1.00 0.00 C ATOM 0 H PHE A 17 16.548 0.236 3.210 1.00 0.00 H new ATOM 0 HA PHE A 17 16.488 -1.165 5.811 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.088 -2.171 2.968 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.987 -3.136 4.428 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.163 -2.551 6.122 1.00 0.00 H new ATOM 0 HD2 PHE A 17 14.203 -1.060 2.136 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.763 -2.082 6.272 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.804 -0.580 2.287 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.580 -1.094 4.354 1.00 0.00 H new ATOM 271 N PRO A 18 18.703 -2.490 5.259 1.00 0.00 N ATOM 272 CA PRO A 18 20.062 -2.992 5.018 1.00 0.00 C ATOM 273 C PRO A 18 20.200 -3.522 3.576 1.00 0.00 C ATOM 274 O PRO A 18 19.212 -3.990 2.991 1.00 0.00 O ATOM 275 CB PRO A 18 20.210 -4.151 6.030 1.00 0.00 C ATOM 276 CG PRO A 18 18.825 -4.451 6.498 1.00 0.00 C ATOM 277 CD PRO A 18 18.069 -3.162 6.408 1.00 0.00 C ATOM 0 HA PRO A 18 20.822 -2.220 5.137 1.00 0.00 H new ATOM 0 HB2 PRO A 18 20.664 -5.025 5.562 1.00 0.00 H new ATOM 0 HB3 PRO A 18 20.852 -3.865 6.863 1.00 0.00 H new ATOM 0 HG2 PRO A 18 18.362 -5.219 5.878 1.00 0.00 H new ATOM 0 HG3 PRO A 18 18.832 -4.828 7.521 1.00 0.00 H new ATOM 0 HD2 PRO A 18 17.005 -3.328 6.242 1.00 0.00 H new ATOM 0 HD3 PRO A 18 18.161 -2.574 7.321 1.00 0.00 H new ATOM 285 N PRO A 19 21.408 -3.463 2.982 1.00 0.00 N ATOM 286 CA PRO A 19 21.649 -3.915 1.597 1.00 0.00 C ATOM 287 C PRO A 19 21.193 -5.326 1.348 1.00 0.00 C ATOM 288 O PRO A 19 20.695 -5.647 0.267 1.00 0.00 O ATOM 289 CB PRO A 19 23.166 -3.814 1.437 1.00 0.00 C ATOM 290 CG PRO A 19 23.575 -2.787 2.425 1.00 0.00 C ATOM 291 CD PRO A 19 22.642 -2.933 3.593 1.00 0.00 C ATOM 0 HA PRO A 19 21.088 -3.311 0.884 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.651 -4.770 1.634 1.00 0.00 H new ATOM 0 HB3 PRO A 19 23.440 -3.521 0.423 1.00 0.00 H new ATOM 0 HG2 PRO A 19 24.610 -2.934 2.733 1.00 0.00 H new ATOM 0 HG3 PRO A 19 23.509 -1.787 1.997 1.00 0.00 H new ATOM 0 HD2 PRO A 19 23.043 -3.614 4.344 1.00 0.00 H new ATOM 0 HD3 PRO A 19 22.467 -1.978 4.089 1.00 0.00 H new ATOM 299 N ASN A 20 21.294 -6.155 2.343 1.00 0.00 N ATOM 300 CA ASN A 20 20.943 -7.533 2.162 1.00 0.00 C ATOM 301 C ASN A 20 19.475 -7.820 2.454 1.00 0.00 C ATOM 302 O ASN A 20 19.078 -8.980 2.501 1.00 0.00 O ATOM 303 CB ASN A 20 21.842 -8.485 2.962 1.00 0.00 C ATOM 304 CG ASN A 20 23.272 -8.565 2.457 1.00 0.00 C ATOM 305 OD1 ASN A 20 23.831 -7.598 1.930 1.00 0.00 O ATOM 306 ND2 ASN A 20 23.874 -9.718 2.595 1.00 0.00 N ATOM 0 H ASN A 20 21.613 -5.906 3.279 1.00 0.00 H new ATOM 0 HA ASN A 20 21.110 -7.726 1.102 1.00 0.00 H new ATOM 0 HB2 ASN A 20 21.854 -8.165 4.004 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.405 -9.483 2.940 1.00 0.00 H new ATOM 0 HD21 ASN A 20 24.831 -9.837 2.263 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.386 -10.499 3.035 1.00 0.00 H new ATOM 313 N TYR A 21 18.662 -6.776 2.640 1.00 0.00 N ATOM 314 CA TYR A 21 17.278 -6.946 2.884 1.00 0.00 C ATOM 315 C TYR A 21 16.613 -7.601 1.712 1.00 0.00 C ATOM 316 O TYR A 21 16.946 -7.344 0.534 1.00 0.00 O ATOM 317 CB TYR A 21 16.638 -5.621 3.197 1.00 0.00 C ATOM 318 CG TYR A 21 15.248 -5.696 3.721 1.00 0.00 C ATOM 319 CD1 TYR A 21 15.043 -6.024 5.031 1.00 0.00 C ATOM 320 CD2 TYR A 21 14.159 -5.422 2.926 1.00 0.00 C ATOM 321 CE1 TYR A 21 13.770 -6.087 5.566 1.00 0.00 C ATOM 322 CE2 TYR A 21 12.876 -5.481 3.433 1.00 0.00 C ATOM 323 CZ TYR A 21 12.686 -5.814 4.756 1.00 0.00 C ATOM 324 OH TYR A 21 11.409 -5.867 5.274 1.00 0.00 O ATOM 0 H TYR A 21 18.970 -5.804 2.621 1.00 0.00 H new ATOM 0 HA TYR A 21 17.153 -7.598 3.748 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.257 -5.101 3.928 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.635 -5.014 2.292 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.893 -6.239 5.662 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.310 -5.157 1.890 1.00 0.00 H new ATOM 0 HE1 TYR A 21 13.625 -6.346 6.604 1.00 0.00 H new ATOM 0 HE2 TYR A 21 12.029 -5.268 2.798 1.00 0.00 H new ATOM 0 HH TYR A 21 10.762 -5.647 4.572 1.00 0.00 H new ATOM 334 N ASP A 22 15.698 -8.403 2.058 1.00 0.00 N ATOM 335 CA ASP A 22 14.953 -9.246 1.171 1.00 0.00 C ATOM 336 C ASP A 22 14.127 -8.421 0.234 1.00 0.00 C ATOM 337 O ASP A 22 13.335 -7.583 0.645 1.00 0.00 O ATOM 338 CB ASP A 22 14.014 -10.111 1.953 1.00 0.00 C ATOM 339 CG ASP A 22 13.460 -11.267 1.178 1.00 0.00 C ATOM 340 OD1 ASP A 22 12.551 -11.069 0.392 1.00 0.00 O ATOM 341 OD2 ASP A 22 13.891 -12.419 1.412 1.00 0.00 O1- ATOM 0 H ASP A 22 15.414 -8.511 3.032 1.00 0.00 H new ATOM 0 HA ASP A 22 15.666 -9.854 0.613 1.00 0.00 H new ATOM 0 HB2 ASP A 22 14.534 -10.492 2.832 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.187 -9.499 2.313 1.00 0.00 H new ATOM 346 N GLN A 23 14.302 -8.685 -0.994 1.00 0.00 N ATOM 347 CA GLN A 23 13.598 -8.010 -2.056 1.00 0.00 C ATOM 348 C GLN A 23 12.121 -8.357 -2.125 1.00 0.00 C ATOM 349 O GLN A 23 11.302 -7.532 -2.536 1.00 0.00 O ATOM 350 CB GLN A 23 14.229 -8.316 -3.367 1.00 0.00 C ATOM 351 CG GLN A 23 15.403 -7.444 -3.705 1.00 0.00 C ATOM 352 CD GLN A 23 15.874 -7.695 -5.098 1.00 0.00 C ATOM 353 OE1 GLN A 23 16.743 -8.530 -5.334 1.00 0.00 O ATOM 354 NE2 GLN A 23 15.265 -7.034 -6.042 1.00 0.00 N ATOM 0 H GLN A 23 14.955 -9.396 -1.324 1.00 0.00 H new ATOM 0 HA GLN A 23 13.669 -6.946 -1.831 1.00 0.00 H new ATOM 0 HB2 GLN A 23 14.552 -9.357 -3.367 1.00 0.00 H new ATOM 0 HB3 GLN A 23 13.478 -8.215 -4.151 1.00 0.00 H new ATOM 0 HG2 GLN A 23 15.125 -6.396 -3.595 1.00 0.00 H new ATOM 0 HG3 GLN A 23 16.215 -7.634 -3.003 1.00 0.00 H new ATOM 0 HE21 GLN A 23 14.548 -6.348 -5.804 1.00 0.00 H new ATOM 0 HE22 GLN A 23 15.505 -7.202 -7.019 1.00 0.00 H new ATOM 363 N SER A 24 11.784 -9.540 -1.746 1.00 0.00 N ATOM 364 CA SER A 24 10.414 -9.977 -1.793 1.00 0.00 C ATOM 365 C SER A 24 9.662 -9.379 -0.588 1.00 0.00 C ATOM 366 O SER A 24 8.557 -8.843 -0.721 1.00 0.00 O ATOM 367 CB SER A 24 10.378 -11.508 -1.804 1.00 0.00 C ATOM 368 OG SER A 24 11.203 -12.026 -2.868 1.00 0.00 O ATOM 0 H SER A 24 12.440 -10.237 -1.394 1.00 0.00 H new ATOM 0 HA SER A 24 9.919 -9.631 -2.700 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.727 -11.893 -0.846 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.352 -11.852 -1.931 1.00 0.00 H new ATOM 0 HG SER A 24 11.170 -13.005 -2.860 1.00 0.00 H new ATOM 374 N LYS A 25 10.313 -9.405 0.566 1.00 0.00 N ATOM 375 CA LYS A 25 9.768 -8.821 1.788 1.00 0.00 C ATOM 376 C LYS A 25 9.706 -7.296 1.678 1.00 0.00 C ATOM 377 O LYS A 25 8.889 -6.639 2.326 1.00 0.00 O ATOM 378 CB LYS A 25 10.598 -9.267 2.961 1.00 0.00 C ATOM 379 CG LYS A 25 10.538 -10.765 3.122 1.00 0.00 C ATOM 380 CD LYS A 25 11.487 -11.234 4.165 1.00 0.00 C ATOM 381 CE LYS A 25 11.521 -12.752 4.229 1.00 0.00 C ATOM 382 NZ LYS A 25 11.812 -13.367 2.905 1.00 0.00 N1+ ATOM 0 H LYS A 25 11.233 -9.830 0.684 1.00 0.00 H new ATOM 0 HA LYS A 25 8.746 -9.168 1.937 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.632 -8.953 2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.239 -8.785 3.870 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.524 -11.064 3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.772 -11.245 2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.486 -10.853 3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.194 -10.832 5.135 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.278 -13.066 4.947 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.562 -13.120 4.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.842 -14.402 3.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.067 -13.104 2.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.731 -13.025 2.558 1.00 0.00 H new ATOM 396 N PHE A 26 10.562 -6.756 0.826 1.00 0.00 N ATOM 397 CA PHE A 26 10.581 -5.348 0.480 1.00 0.00 C ATOM 398 C PHE A 26 9.260 -4.970 -0.153 1.00 0.00 C ATOM 399 O PHE A 26 8.624 -4.011 0.258 1.00 0.00 O ATOM 400 CB PHE A 26 11.751 -5.078 -0.481 1.00 0.00 C ATOM 401 CG PHE A 26 11.802 -3.696 -1.063 1.00 0.00 C ATOM 402 CD1 PHE A 26 12.116 -2.606 -0.279 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.541 -3.497 -2.412 1.00 0.00 C ATOM 404 CE1 PHE A 26 12.166 -1.342 -0.824 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.589 -2.236 -2.961 1.00 0.00 C ATOM 406 CZ PHE A 26 11.900 -1.156 -2.168 1.00 0.00 C ATOM 0 H PHE A 26 11.279 -7.299 0.345 1.00 0.00 H new ATOM 0 HA PHE A 26 10.721 -4.741 1.375 1.00 0.00 H new ATOM 0 HB2 PHE A 26 12.685 -5.265 0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 26 11.700 -5.796 -1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 26 12.325 -2.745 0.772 1.00 0.00 H new ATOM 0 HD2 PHE A 26 11.297 -4.342 -3.038 1.00 0.00 H new ATOM 0 HE1 PHE A 26 12.413 -0.495 -0.201 1.00 0.00 H new ATOM 0 HE2 PHE A 26 11.383 -2.095 -4.012 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.936 -0.164 -2.594 1.00 0.00 H new ATOM 416 N GLU A 27 8.828 -5.771 -1.115 1.00 0.00 N ATOM 417 CA GLU A 27 7.558 -5.569 -1.786 1.00 0.00 C ATOM 418 C GLU A 27 6.410 -5.710 -0.814 1.00 0.00 C ATOM 419 O GLU A 27 5.433 -5.020 -0.928 1.00 0.00 O ATOM 420 CB GLU A 27 7.372 -6.507 -2.957 1.00 0.00 C ATOM 421 CG GLU A 27 8.329 -6.276 -4.098 1.00 0.00 C ATOM 422 CD GLU A 27 8.011 -7.162 -5.260 1.00 0.00 C ATOM 423 OE1 GLU A 27 8.544 -8.287 -5.332 1.00 0.00 O ATOM 424 OE2 GLU A 27 7.203 -6.766 -6.127 1.00 0.00 O1- ATOM 0 H GLU A 27 9.351 -6.580 -1.451 1.00 0.00 H new ATOM 0 HA GLU A 27 7.567 -4.553 -2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.485 -7.533 -2.606 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.352 -6.407 -3.328 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.282 -5.233 -4.410 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.349 -6.463 -3.764 1.00 0.00 H new ATOM 431 N GLU A 28 6.557 -6.586 0.162 1.00 0.00 N ATOM 432 CA GLU A 28 5.558 -6.728 1.232 1.00 0.00 C ATOM 433 C GLU A 28 5.426 -5.468 2.016 1.00 0.00 C ATOM 434 O GLU A 28 4.354 -5.154 2.512 1.00 0.00 O ATOM 435 CB GLU A 28 5.835 -7.932 2.129 1.00 0.00 C ATOM 436 CG GLU A 28 5.548 -9.272 1.477 1.00 0.00 C ATOM 437 CD GLU A 28 4.084 -9.425 1.127 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.261 -9.606 2.045 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 3.726 -9.349 -0.064 1.00 0.00 O ATOM 0 H GLU A 28 7.355 -7.215 0.246 1.00 0.00 H new ATOM 0 HA GLU A 28 4.598 -6.919 0.752 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.880 -7.908 2.439 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.232 -7.844 3.033 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.150 -9.373 0.574 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.846 -10.075 2.151 1.00 0.00 H new ATOM 446 N HIS A 29 6.472 -4.727 2.087 1.00 0.00 N ATOM 447 CA HIS A 29 6.400 -3.474 2.755 1.00 0.00 C ATOM 448 C HIS A 29 5.863 -2.409 1.787 1.00 0.00 C ATOM 449 O HIS A 29 4.975 -1.638 2.139 1.00 0.00 O ATOM 450 CB HIS A 29 7.753 -3.128 3.424 1.00 0.00 C ATOM 451 CG HIS A 29 7.933 -1.738 4.022 1.00 0.00 C ATOM 452 ND1 HIS A 29 8.078 -1.485 5.381 1.00 0.00 N ATOM 453 CD2 HIS A 29 8.194 -0.592 3.419 1.00 0.00 C ATOM 454 CE1 HIS A 29 8.434 -0.179 5.528 1.00 0.00 C ATOM 455 NE2 HIS A 29 8.523 0.421 4.354 1.00 0.00 N ATOM 0 H HIS A 29 7.384 -4.962 1.694 1.00 0.00 H new ATOM 0 HA HIS A 29 5.690 -3.518 3.581 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.926 -3.855 4.217 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.537 -3.274 2.681 1.00 0.00 H new ATOM 0 HD1 HIS A 29 7.942 -2.159 6.135 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.161 -0.446 2.349 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.619 0.302 6.477 1.00 0.00 H new ATOM 463 N VAL A 30 6.344 -2.442 0.551 1.00 0.00 N ATOM 464 CA VAL A 30 5.902 -1.504 -0.501 1.00 0.00 C ATOM 465 C VAL A 30 4.408 -1.625 -0.719 1.00 0.00 C ATOM 466 O VAL A 30 3.690 -0.641 -0.629 1.00 0.00 O ATOM 467 CB VAL A 30 6.673 -1.749 -1.846 1.00 0.00 C ATOM 468 CG1 VAL A 30 6.223 -0.810 -2.958 1.00 0.00 C ATOM 469 CG2 VAL A 30 8.165 -1.596 -1.637 1.00 0.00 C ATOM 0 H VAL A 30 7.048 -3.111 0.240 1.00 0.00 H new ATOM 0 HA VAL A 30 6.130 -0.492 -0.166 1.00 0.00 H new ATOM 0 HB VAL A 30 6.441 -2.768 -2.155 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.789 -1.023 -3.865 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.160 -0.957 -3.150 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.398 0.222 -2.655 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.684 -1.769 -2.580 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.381 -0.588 -1.284 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.505 -2.321 -0.897 1.00 0.00 H new ATOM 479 N GLU A 31 3.944 -2.828 -0.899 1.00 0.00 N ATOM 480 CA GLU A 31 2.556 -3.074 -1.180 1.00 0.00 C ATOM 481 C GLU A 31 1.666 -2.889 0.048 1.00 0.00 C ATOM 482 O GLU A 31 0.445 -2.880 -0.076 1.00 0.00 O ATOM 483 CB GLU A 31 2.356 -4.449 -1.783 1.00 0.00 C ATOM 484 CG GLU A 31 3.112 -4.663 -3.078 1.00 0.00 C ATOM 485 CD GLU A 31 2.755 -5.963 -3.725 1.00 0.00 C ATOM 486 OE1 GLU A 31 1.781 -5.996 -4.487 1.00 0.00 O1- ATOM 487 OE2 GLU A 31 3.424 -6.989 -3.473 1.00 0.00 O ATOM 0 H GLU A 31 4.518 -3.670 -0.855 1.00 0.00 H new ATOM 0 HA GLU A 31 2.251 -2.325 -1.911 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.671 -5.202 -1.060 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.293 -4.605 -1.964 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.895 -3.844 -3.764 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.184 -4.638 -2.881 1.00 0.00 H new ATOM 494 N SER A 32 2.259 -2.772 1.226 1.00 0.00 N ATOM 495 CA SER A 32 1.472 -2.460 2.397 1.00 0.00 C ATOM 496 C SER A 32 1.218 -0.961 2.463 1.00 0.00 C ATOM 497 O SER A 32 0.228 -0.514 3.041 1.00 0.00 O ATOM 498 CB SER A 32 2.101 -2.999 3.677 1.00 0.00 C ATOM 499 OG SER A 32 2.099 -4.427 3.668 1.00 0.00 O ATOM 0 H SER A 32 3.259 -2.886 1.390 1.00 0.00 H new ATOM 0 HA SER A 32 0.510 -2.966 2.309 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.123 -2.631 3.771 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.549 -2.633 4.543 1.00 0.00 H new ATOM 0 HG SER A 32 2.739 -4.751 3.000 1.00 0.00 H new ATOM 505 N HIS A 33 2.120 -0.177 1.868 1.00 0.00 N ATOM 506 CA HIS A 33 1.887 1.255 1.732 1.00 0.00 C ATOM 507 C HIS A 33 0.803 1.533 0.731 1.00 0.00 C ATOM 508 O HIS A 33 0.099 2.535 0.831 1.00 0.00 O ATOM 509 CB HIS A 33 3.140 2.000 1.357 1.00 0.00 C ATOM 510 CG HIS A 33 4.084 2.173 2.484 1.00 0.00 C ATOM 511 ND1 HIS A 33 4.194 3.332 3.217 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.947 1.305 3.028 1.00 0.00 C ATOM 513 CE1 HIS A 33 5.115 3.122 4.163 1.00 0.00 C ATOM 514 NE2 HIS A 33 5.608 1.902 4.086 1.00 0.00 N ATOM 0 H HIS A 33 3.004 -0.506 1.480 1.00 0.00 H new ATOM 0 HA HIS A 33 1.566 1.615 2.710 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.643 1.466 0.551 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.867 2.981 0.968 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.103 0.291 2.691 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.416 3.857 4.895 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.325 1.486 4.681 1.00 0.00 H new ATOM 522 N TRP A 34 0.701 0.679 -0.253 1.00 0.00 N ATOM 523 CA TRP A 34 -0.311 0.736 -1.184 1.00 0.00 C ATOM 524 C TRP A 34 -1.590 0.314 -0.482 1.00 0.00 C ATOM 525 O TRP A 34 -1.654 -0.740 0.162 1.00 0.00 O ATOM 526 CB TRP A 34 0.034 -0.224 -2.267 1.00 0.00 C ATOM 527 CG TRP A 34 1.266 0.016 -3.009 1.00 0.00 C ATOM 528 CD1 TRP A 34 2.288 0.854 -2.759 1.00 0.00 C ATOM 529 CD2 TRP A 34 1.601 -0.691 -4.131 1.00 0.00 C ATOM 530 NE1 TRP A 34 3.204 0.708 -3.712 1.00 0.00 N ATOM 531 CE2 TRP A 34 2.807 -0.244 -4.585 1.00 0.00 C ATOM 532 CE3 TRP A 34 0.950 -1.650 -4.771 1.00 0.00 C ATOM 533 CZ2 TRP A 34 3.410 -0.760 -5.730 1.00 0.00 C ATOM 534 CZ3 TRP A 34 1.494 -2.205 -5.909 1.00 0.00 C ATOM 535 CH2 TRP A 34 2.728 -1.753 -6.387 1.00 0.00 C ATOM 0 H TRP A 34 1.358 -0.087 -0.403 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.440 1.732 -1.608 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.094 -1.220 -1.828 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.791 -0.239 -2.979 1.00 0.00 H new ATOM 0 HD1 TRP A 34 2.354 1.534 -1.922 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.075 1.235 -3.775 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.004 -1.996 -4.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 4.364 -0.397 -6.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 0.967 -2.989 -6.432 1.00 0.00 H new ATOM 0 HH2 TRP A 34 3.148 -2.189 -7.281 1.00 0.00 H new ATOM 546 N LYS A 35 -2.561 1.136 -0.582 1.00 0.00 N ATOM 547 CA LYS A 35 -3.799 0.965 0.097 1.00 0.00 C ATOM 548 C LYS A 35 -4.675 0.037 -0.643 1.00 0.00 C ATOM 549 O LYS A 35 -5.184 0.342 -1.687 1.00 0.00 O ATOM 550 CB LYS A 35 -4.471 2.307 0.389 1.00 0.00 C ATOM 551 CG LYS A 35 -3.576 3.309 1.128 1.00 0.00 C ATOM 552 CD LYS A 35 -3.099 2.787 2.486 1.00 0.00 C ATOM 553 CE LYS A 35 -4.252 2.593 3.451 1.00 0.00 C ATOM 554 NZ LYS A 35 -3.795 2.136 4.774 1.00 0.00 N1+ ATOM 0 H LYS A 35 -2.522 1.978 -1.157 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.598 0.511 1.067 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.795 2.751 -0.552 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.368 2.130 0.983 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.710 3.542 0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.123 4.240 1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.577 1.840 2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.381 3.488 2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.795 3.532 3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.951 1.866 3.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.615 2.016 5.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.299 1.227 4.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.148 2.841 5.180 1.00 0.00 H new ATOM 568 N VAL A 36 -4.800 -1.094 -0.097 1.00 0.00 N ATOM 569 CA VAL A 36 -5.543 -2.157 -0.690 1.00 0.00 C ATOM 570 C VAL A 36 -6.969 -2.265 -0.125 1.00 0.00 C ATOM 571 O VAL A 36 -7.177 -2.232 1.090 1.00 0.00 O ATOM 572 CB VAL A 36 -4.763 -3.495 -0.535 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.562 -3.872 0.926 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.402 -4.627 -1.315 1.00 0.00 C ATOM 0 H VAL A 36 -4.383 -1.333 0.803 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.657 -1.935 -1.751 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.776 -3.327 -0.966 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.013 -4.812 0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.996 -3.088 1.429 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.532 -3.986 1.409 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -4.821 -5.539 -1.175 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.419 -4.786 -0.958 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.426 -4.371 -2.374 1.00 0.00 H new ATOM 584 N CYS A 37 -7.946 -2.349 -1.019 1.00 0.00 N ATOM 585 CA CYS A 37 -9.303 -2.588 -0.643 1.00 0.00 C ATOM 586 C CYS A 37 -9.375 -4.070 -0.397 1.00 0.00 C ATOM 587 O CYS A 37 -9.146 -4.816 -1.314 1.00 0.00 O ATOM 588 CB CYS A 37 -10.233 -2.219 -1.815 1.00 0.00 C ATOM 589 SG CYS A 37 -12.027 -2.532 -1.549 1.00 0.00 S ATOM 0 H CYS A 37 -7.803 -2.251 -2.024 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.605 -2.003 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.098 -1.161 -2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.914 -2.776 -2.696 1.00 0.00 H new ATOM 0 HG CYS A 37 -12.566 -2.937 -2.660 1.00 0.00 H new ATOM 594 N PRO A 38 -9.685 -4.521 0.813 1.00 0.00 N ATOM 595 CA PRO A 38 -9.691 -5.956 1.153 1.00 0.00 C ATOM 596 C PRO A 38 -10.606 -6.760 0.226 1.00 0.00 C ATOM 597 O PRO A 38 -10.263 -7.848 -0.222 1.00 0.00 O ATOM 598 CB PRO A 38 -10.233 -5.988 2.583 1.00 0.00 C ATOM 599 CG PRO A 38 -10.013 -4.617 3.116 1.00 0.00 C ATOM 600 CD PRO A 38 -10.077 -3.688 1.940 1.00 0.00 C ATOM 0 HA PRO A 38 -8.702 -6.402 1.050 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.291 -6.251 2.597 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.712 -6.732 3.185 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.773 -4.361 3.854 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.047 -4.545 3.615 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.079 -3.281 1.806 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.403 -2.840 2.064 1.00 0.00 H new ATOM 608 N MET A 39 -11.730 -6.171 -0.113 1.00 0.00 N ATOM 609 CA MET A 39 -12.732 -6.826 -0.936 1.00 0.00 C ATOM 610 C MET A 39 -12.438 -6.719 -2.428 1.00 0.00 C ATOM 611 O MET A 39 -13.051 -7.419 -3.223 1.00 0.00 O ATOM 612 CB MET A 39 -14.136 -6.291 -0.641 1.00 0.00 C ATOM 613 CG MET A 39 -14.734 -6.699 0.719 1.00 0.00 C ATOM 614 SD MET A 39 -13.824 -6.078 2.165 1.00 0.00 S ATOM 615 CE MET A 39 -13.992 -4.311 1.974 1.00 0.00 C ATOM 0 H MET A 39 -11.979 -5.224 0.172 1.00 0.00 H new ATOM 0 HA MET A 39 -12.690 -7.882 -0.670 1.00 0.00 H new ATOM 0 HB2 MET A 39 -14.109 -5.203 -0.693 1.00 0.00 H new ATOM 0 HB3 MET A 39 -14.808 -6.631 -1.429 1.00 0.00 H new ATOM 0 HG2 MET A 39 -15.762 -6.339 0.771 1.00 0.00 H new ATOM 0 HG3 MET A 39 -14.774 -7.787 0.771 1.00 0.00 H new ATOM 0 HE1 MET A 39 -13.689 -3.815 2.896 1.00 0.00 H new ATOM 0 HE2 MET A 39 -13.359 -3.972 1.154 1.00 0.00 H new ATOM 0 HE3 MET A 39 -15.031 -4.066 1.755 1.00 0.00 H new ATOM 625 N CYS A 40 -11.533 -5.833 -2.816 1.00 0.00 N ATOM 626 CA CYS A 40 -11.186 -5.722 -4.222 1.00 0.00 C ATOM 627 C CYS A 40 -9.809 -6.276 -4.482 1.00 0.00 C ATOM 628 O CYS A 40 -9.496 -6.680 -5.592 1.00 0.00 O ATOM 629 CB CYS A 40 -11.238 -4.284 -4.675 1.00 0.00 C ATOM 630 SG CYS A 40 -12.791 -3.612 -5.042 1.00 0.00 S ATOM 0 H CYS A 40 -11.037 -5.195 -2.193 1.00 0.00 H new ATOM 0 HA CYS A 40 -11.916 -6.302 -4.786 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.782 -3.671 -3.898 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.613 -4.189 -5.563 1.00 0.00 H new ATOM 0 HG CYS A 40 -12.799 -2.348 -4.739 1.00 0.00 H new ATOM 635 N SER A 41 -8.986 -6.256 -3.442 1.00 0.00 N ATOM 636 CA SER A 41 -7.606 -6.665 -3.507 1.00 0.00 C ATOM 637 C SER A 41 -6.848 -5.749 -4.480 1.00 0.00 C ATOM 638 O SER A 41 -5.848 -6.129 -5.099 1.00 0.00 O ATOM 639 CB SER A 41 -7.510 -8.145 -3.857 1.00 0.00 C ATOM 640 OG SER A 41 -8.229 -8.923 -2.884 1.00 0.00 O ATOM 0 H SER A 41 -9.274 -5.947 -2.514 1.00 0.00 H new ATOM 0 HA SER A 41 -7.128 -6.557 -2.533 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.920 -8.320 -4.852 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.465 -8.455 -3.884 1.00 0.00 H new ATOM 0 HG SER A 41 -8.166 -9.874 -3.114 1.00 0.00 H new ATOM 646 N GLU A 42 -7.330 -4.511 -4.559 1.00 0.00 N ATOM 647 CA GLU A 42 -6.776 -3.520 -5.335 1.00 0.00 C ATOM 648 C GLU A 42 -6.106 -2.566 -4.463 1.00 0.00 C ATOM 649 O GLU A 42 -6.673 -2.048 -3.503 1.00 0.00 O ATOM 650 CB GLU A 42 -7.790 -2.836 -6.186 1.00 0.00 C ATOM 651 CG GLU A 42 -8.223 -3.658 -7.346 1.00 0.00 C ATOM 652 CD GLU A 42 -9.101 -2.898 -8.274 1.00 0.00 C ATOM 653 OE1 GLU A 42 -8.564 -2.213 -9.178 1.00 0.00 O1- ATOM 654 OE2 GLU A 42 -10.325 -2.943 -8.118 1.00 0.00 O ATOM 0 H GLU A 42 -8.155 -4.206 -4.043 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.058 -3.974 -6.018 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.660 -2.589 -5.578 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.377 -1.895 -6.549 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.345 -4.012 -7.887 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.753 -4.540 -6.987 1.00 0.00 H new ATOM 661 N GLN A 43 -4.936 -2.402 -4.796 1.00 0.00 N ATOM 662 CA GLN A 43 -3.972 -1.607 -4.130 1.00 0.00 C ATOM 663 C GLN A 43 -3.900 -0.259 -4.827 1.00 0.00 C ATOM 664 O GLN A 43 -3.728 -0.184 -6.056 1.00 0.00 O ATOM 665 CB GLN A 43 -2.666 -2.333 -4.330 1.00 0.00 C ATOM 666 CG GLN A 43 -2.692 -3.795 -3.901 1.00 0.00 C ATOM 667 CD GLN A 43 -1.440 -4.537 -4.308 1.00 0.00 C ATOM 668 OE1 GLN A 43 -1.370 -5.098 -5.400 1.00 0.00 O ATOM 669 NE2 GLN A 43 -0.469 -4.580 -3.458 1.00 0.00 N ATOM 0 H GLN A 43 -4.552 -2.854 -5.626 1.00 0.00 H new ATOM 0 HA GLN A 43 -4.203 -1.452 -3.076 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.391 -2.280 -5.383 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.886 -1.816 -3.771 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -2.809 -3.851 -2.819 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -3.561 -4.285 -4.341 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -0.556 -4.105 -2.560 1.00 0.00 H new ATOM 0 HE22 GLN A 43 0.385 -5.089 -3.685 1.00 0.00 H new ATOM 678 N PHE A 44 -4.047 0.757 -4.067 1.00 0.00 N ATOM 679 CA PHE A 44 -3.948 2.118 -4.507 1.00 0.00 C ATOM 680 C PHE A 44 -2.615 2.651 -4.018 1.00 0.00 C ATOM 681 O PHE A 44 -2.092 2.126 -3.069 1.00 0.00 O ATOM 682 CB PHE A 44 -5.085 2.931 -3.870 1.00 0.00 C ATOM 683 CG PHE A 44 -6.483 2.494 -4.269 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.083 2.977 -5.413 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.191 1.592 -3.489 1.00 0.00 C ATOM 686 CE1 PHE A 44 -8.360 2.569 -5.768 1.00 0.00 C ATOM 687 CE2 PHE A 44 -8.457 1.185 -3.836 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.043 1.672 -4.977 1.00 0.00 C ATOM 0 H PHE A 44 -4.250 0.672 -3.071 1.00 0.00 H new ATOM 0 HA PHE A 44 -4.020 2.189 -5.592 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -4.995 2.866 -2.786 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -4.957 3.980 -4.138 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -6.553 3.680 -6.039 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -6.738 1.201 -2.590 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -8.819 2.955 -6.666 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -8.990 0.483 -3.212 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.037 1.353 -5.254 1.00 0.00 H new ATOM 698 N PRO A 45 -2.034 3.674 -4.634 1.00 0.00 N ATOM 699 CA PRO A 45 -0.753 4.216 -4.168 1.00 0.00 C ATOM 700 C PRO A 45 -0.908 4.886 -2.768 1.00 0.00 C ATOM 701 O PRO A 45 -2.023 5.236 -2.364 1.00 0.00 O ATOM 702 CB PRO A 45 -0.395 5.260 -5.242 1.00 0.00 C ATOM 703 CG PRO A 45 -1.694 5.622 -5.881 1.00 0.00 C ATOM 704 CD PRO A 45 -2.556 4.396 -5.810 1.00 0.00 C ATOM 0 HA PRO A 45 0.014 3.451 -4.046 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.083 6.133 -4.799 1.00 0.00 H new ATOM 0 HB3 PRO A 45 0.303 4.851 -5.972 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.163 6.457 -5.361 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.545 5.933 -6.915 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -3.609 4.652 -5.689 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.476 3.796 -6.717 1.00 0.00 H new ATOM 712 N PRO A 46 0.201 5.098 -2.025 1.00 0.00 N ATOM 713 CA PRO A 46 0.162 5.693 -0.660 1.00 0.00 C ATOM 714 C PRO A 46 -0.271 7.159 -0.698 1.00 0.00 C ATOM 715 O PRO A 46 -0.699 7.736 0.305 1.00 0.00 O ATOM 716 CB PRO A 46 1.632 5.624 -0.215 1.00 0.00 C ATOM 717 CG PRO A 46 2.386 5.635 -1.487 1.00 0.00 C ATOM 718 CD PRO A 46 1.582 4.799 -2.437 1.00 0.00 C ATOM 0 HA PRO A 46 -0.540 5.176 -0.005 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.899 6.472 0.416 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.834 4.721 0.362 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.506 6.651 -1.863 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.387 5.224 -1.353 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.765 5.074 -3.476 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.814 3.738 -2.342 1.00 0.00 H new ATOM 726 N ASP A 47 -0.148 7.738 -1.861 1.00 0.00 N ATOM 727 CA ASP A 47 -0.446 9.121 -2.079 1.00 0.00 C ATOM 728 C ASP A 47 -1.803 9.309 -2.733 1.00 0.00 C ATOM 729 O ASP A 47 -2.086 10.348 -3.324 1.00 0.00 O ATOM 730 CB ASP A 47 0.672 9.806 -2.861 1.00 0.00 C ATOM 731 CG ASP A 47 0.887 9.267 -4.243 1.00 0.00 C ATOM 732 OD1 ASP A 47 1.427 8.148 -4.384 1.00 0.00 O1- ATOM 733 OD2 ASP A 47 0.567 9.975 -5.226 1.00 0.00 O ATOM 0 H ASP A 47 0.169 7.249 -2.698 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.503 9.606 -1.105 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.449 10.871 -2.931 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.601 9.711 -2.299 1.00 0.00 H new ATOM 738 N TYR A 48 -2.667 8.312 -2.588 1.00 0.00 N ATOM 739 CA TYR A 48 -4.004 8.393 -3.007 1.00 0.00 C ATOM 740 C TYR A 48 -4.712 9.131 -1.867 1.00 0.00 C ATOM 741 O TYR A 48 -4.053 9.670 -0.952 1.00 0.00 O ATOM 742 CB TYR A 48 -4.526 6.956 -3.144 1.00 0.00 C ATOM 743 CG TYR A 48 -5.717 6.779 -4.040 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.584 6.935 -5.405 1.00 0.00 C ATOM 745 CD2 TYR A 48 -6.953 6.417 -3.535 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.646 6.740 -6.255 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.031 6.224 -4.374 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.874 6.385 -5.737 1.00 0.00 C ATOM 749 OH TYR A 48 -8.945 6.172 -6.583 1.00 0.00 O ATOM 0 H TYR A 48 -2.423 7.418 -2.163 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.154 8.904 -3.958 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.717 6.329 -3.518 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -4.783 6.586 -2.151 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.625 7.216 -5.814 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -7.076 6.284 -2.470 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -6.520 6.864 -7.320 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -8.993 5.948 -3.967 1.00 0.00 H new ATOM 0 HH TYR A 48 -9.735 5.928 -6.056 1.00 0.00 H new ATOM 759 N ASP A 49 -5.972 9.152 -1.855 1.00 0.00 N ATOM 760 CA ASP A 49 -6.637 9.870 -0.834 1.00 0.00 C ATOM 761 C ASP A 49 -7.283 8.886 0.051 1.00 0.00 C ATOM 762 O ASP A 49 -7.917 7.944 -0.432 1.00 0.00 O ATOM 763 CB ASP A 49 -7.686 10.818 -1.366 1.00 0.00 C ATOM 764 CG ASP A 49 -8.062 11.859 -0.320 1.00 0.00 C ATOM 765 OD1 ASP A 49 -8.565 11.489 0.739 1.00 0.00 O1- ATOM 766 OD2 ASP A 49 -7.811 13.053 -0.527 1.00 0.00 O ATOM 0 H ASP A 49 -6.576 8.686 -2.532 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.901 10.479 -0.309 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.312 11.315 -2.261 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.573 10.257 -1.661 1.00 0.00 H new ATOM 771 N GLN A 50 -7.149 9.090 1.310 1.00 0.00 N ATOM 772 CA GLN A 50 -7.725 8.218 2.278 1.00 0.00 C ATOM 773 C GLN A 50 -9.222 8.269 2.245 1.00 0.00 C ATOM 774 O GLN A 50 -9.844 7.257 2.328 1.00 0.00 O ATOM 775 CB GLN A 50 -7.194 8.501 3.660 1.00 0.00 C ATOM 776 CG GLN A 50 -5.761 8.059 3.837 1.00 0.00 C ATOM 777 CD GLN A 50 -5.597 6.537 3.775 1.00 0.00 C ATOM 778 OE1 GLN A 50 -4.578 6.032 3.321 1.00 0.00 O ATOM 779 NE2 GLN A 50 -6.564 5.807 4.275 1.00 0.00 N ATOM 0 H GLN A 50 -6.631 9.874 1.707 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.430 7.202 2.016 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.267 9.570 3.861 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.819 7.995 4.395 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.146 8.518 3.063 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.390 8.421 4.796 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.402 6.255 4.646 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.479 4.791 4.293 1.00 0.00 H new ATOM 788 N GLN A 51 -9.796 9.431 2.017 1.00 0.00 N ATOM 789 CA GLN A 51 -11.240 9.539 2.006 1.00 0.00 C ATOM 790 C GLN A 51 -11.794 8.879 0.761 1.00 0.00 C ATOM 791 O GLN A 51 -12.857 8.279 0.796 1.00 0.00 O ATOM 792 CB GLN A 51 -11.748 10.990 2.115 1.00 0.00 C ATOM 793 CG GLN A 51 -11.541 11.858 0.880 1.00 0.00 C ATOM 794 CD GLN A 51 -12.208 13.201 1.001 1.00 0.00 C ATOM 795 OE1 GLN A 51 -13.241 13.339 1.669 1.00 0.00 O ATOM 796 NE2 GLN A 51 -11.653 14.189 0.365 1.00 0.00 N ATOM 0 H GLN A 51 -9.295 10.302 1.839 1.00 0.00 H new ATOM 0 HA GLN A 51 -11.601 9.023 2.896 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -12.813 10.966 2.345 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -11.250 11.467 2.959 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -10.473 12.000 0.715 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -11.933 11.339 0.005 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -10.802 14.034 -0.175 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -12.069 15.120 0.406 1.00 0.00 H new ATOM 805 N VAL A 52 -11.029 8.929 -0.331 1.00 0.00 N ATOM 806 CA VAL A 52 -11.461 8.328 -1.569 1.00 0.00 C ATOM 807 C VAL A 52 -11.384 6.813 -1.410 1.00 0.00 C ATOM 808 O VAL A 52 -12.225 6.066 -1.917 1.00 0.00 O ATOM 809 CB VAL A 52 -10.587 8.837 -2.755 1.00 0.00 C ATOM 810 CG1 VAL A 52 -10.925 8.144 -4.055 1.00 0.00 C ATOM 811 CG2 VAL A 52 -10.770 10.338 -2.924 1.00 0.00 C ATOM 0 H VAL A 52 -10.115 9.379 -0.372 1.00 0.00 H new ATOM 0 HA VAL A 52 -12.489 8.610 -1.797 1.00 0.00 H new ATOM 0 HB VAL A 52 -9.549 8.606 -2.514 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -10.290 8.533 -4.851 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.759 7.072 -3.950 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.970 8.327 -4.304 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -10.157 10.688 -3.754 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.818 10.556 -3.130 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -10.467 10.847 -2.009 1.00 0.00 H new ATOM 821 N PHE A 53 -10.426 6.401 -0.612 1.00 0.00 N ATOM 822 CA PHE A 53 -10.211 5.016 -0.293 1.00 0.00 C ATOM 823 C PHE A 53 -11.293 4.524 0.667 1.00 0.00 C ATOM 824 O PHE A 53 -11.944 3.528 0.398 1.00 0.00 O ATOM 825 CB PHE A 53 -8.806 4.836 0.313 1.00 0.00 C ATOM 826 CG PHE A 53 -8.482 3.443 0.770 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.286 2.429 -0.147 1.00 0.00 C ATOM 828 CD2 PHE A 53 -8.373 3.151 2.123 1.00 0.00 C ATOM 829 CE1 PHE A 53 -7.990 1.151 0.271 1.00 0.00 C ATOM 830 CE2 PHE A 53 -8.076 1.874 2.546 1.00 0.00 C ATOM 831 CZ PHE A 53 -7.883 0.873 1.621 1.00 0.00 C ATOM 0 H PHE A 53 -9.765 7.033 -0.161 1.00 0.00 H new ATOM 0 HA PHE A 53 -10.273 4.419 -1.203 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.066 5.140 -0.428 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.704 5.513 1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.366 2.641 -1.203 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.523 3.934 2.852 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.841 0.366 -0.456 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.995 1.659 3.601 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.648 -0.129 1.950 1.00 0.00 H new ATOM 841 N GLU A 54 -11.515 5.270 1.756 1.00 0.00 N ATOM 842 CA GLU A 54 -12.493 4.888 2.787 1.00 0.00 C ATOM 843 C GLU A 54 -13.874 4.760 2.202 1.00 0.00 C ATOM 844 O GLU A 54 -14.560 3.771 2.425 1.00 0.00 O ATOM 845 CB GLU A 54 -12.518 5.893 3.944 1.00 0.00 C ATOM 846 CG GLU A 54 -11.188 6.013 4.671 1.00 0.00 C ATOM 847 CD GLU A 54 -11.250 6.890 5.891 1.00 0.00 C ATOM 848 OE1 GLU A 54 -11.556 8.101 5.775 1.00 0.00 O ATOM 849 OE2 GLU A 54 -10.964 6.389 6.995 1.00 0.00 O1- ATOM 0 H GLU A 54 -11.029 6.146 1.948 1.00 0.00 H new ATOM 0 HA GLU A 54 -12.179 3.920 3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -12.802 6.872 3.558 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -13.287 5.596 4.657 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.852 5.018 4.965 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.442 6.412 3.984 1.00 0.00 H new ATOM 856 N ARG A 55 -14.252 5.744 1.412 1.00 0.00 N ATOM 857 CA ARG A 55 -15.564 5.766 0.778 1.00 0.00 C ATOM 858 C ARG A 55 -15.732 4.588 -0.161 1.00 0.00 C ATOM 859 O ARG A 55 -16.789 3.970 -0.205 1.00 0.00 O ATOM 860 CB ARG A 55 -15.766 7.086 0.064 1.00 0.00 C ATOM 861 CG ARG A 55 -16.016 8.235 1.020 1.00 0.00 C ATOM 862 CD ARG A 55 -15.764 9.570 0.366 1.00 0.00 C ATOM 863 NE ARG A 55 -16.584 9.794 -0.835 1.00 0.00 N ATOM 864 CZ ARG A 55 -16.791 10.990 -1.424 1.00 0.00 C ATOM 865 NH1 ARG A 55 -16.376 12.112 -0.841 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -17.444 11.057 -2.572 1.00 0.00 N ATOM 0 H ARG A 55 -13.666 6.549 1.189 1.00 0.00 H new ATOM 0 HA ARG A 55 -16.332 5.673 1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.886 7.306 -0.540 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.609 6.999 -0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -17.045 8.193 1.378 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -15.371 8.130 1.892 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -15.963 10.363 1.087 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.710 9.642 0.097 1.00 0.00 H new ATOM 0 HE ARG A 55 -17.032 8.980 -1.256 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -15.897 12.072 0.059 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -16.537 13.012 -1.294 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -17.791 10.205 -3.012 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -17.601 11.961 -3.018 1.00 0.00 H new ATOM 880 N HIS A 56 -14.673 4.260 -0.876 1.00 0.00 N ATOM 881 CA HIS A 56 -14.676 3.101 -1.750 1.00 0.00 C ATOM 882 C HIS A 56 -14.846 1.819 -0.947 1.00 0.00 C ATOM 883 O HIS A 56 -15.717 1.024 -1.240 1.00 0.00 O ATOM 884 CB HIS A 56 -13.398 3.045 -2.616 1.00 0.00 C ATOM 885 CG HIS A 56 -13.214 1.762 -3.398 1.00 0.00 C ATOM 886 ND1 HIS A 56 -13.957 1.406 -4.500 1.00 0.00 N ATOM 887 CD2 HIS A 56 -12.343 0.748 -3.195 1.00 0.00 C ATOM 888 CE1 HIS A 56 -13.527 0.199 -4.915 1.00 0.00 C ATOM 889 NE2 HIS A 56 -12.538 -0.243 -4.149 1.00 0.00 N ATOM 0 H HIS A 56 -13.796 4.781 -0.869 1.00 0.00 H new ATOM 0 HA HIS A 56 -15.527 3.196 -2.425 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -13.414 3.881 -3.316 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.532 3.187 -1.969 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -14.701 1.958 -4.927 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.605 0.713 -2.408 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.933 -0.338 -5.759 1.00 0.00 H new ATOM 897 N VAL A 57 -14.070 1.670 0.106 1.00 0.00 N ATOM 898 CA VAL A 57 -14.060 0.444 0.888 1.00 0.00 C ATOM 899 C VAL A 57 -15.399 0.254 1.584 1.00 0.00 C ATOM 900 O VAL A 57 -15.932 -0.860 1.665 1.00 0.00 O ATOM 901 CB VAL A 57 -12.896 0.445 1.919 1.00 0.00 C ATOM 902 CG1 VAL A 57 -12.925 -0.791 2.792 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.568 0.526 1.203 1.00 0.00 C ATOM 0 H VAL A 57 -13.431 2.389 0.445 1.00 0.00 H new ATOM 0 HA VAL A 57 -13.899 -0.393 0.209 1.00 0.00 H new ATOM 0 HB VAL A 57 -13.023 1.318 2.559 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -12.097 -0.756 3.500 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -13.868 -0.829 3.338 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -12.831 -1.680 2.168 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.760 0.526 1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.458 -0.333 0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.526 1.444 0.616 1.00 0.00 H new ATOM 913 N GLN A 58 -15.962 1.352 2.014 1.00 0.00 N ATOM 914 CA GLN A 58 -17.234 1.359 2.690 1.00 0.00 C ATOM 915 C GLN A 58 -18.401 0.909 1.816 1.00 0.00 C ATOM 916 O GLN A 58 -19.390 0.449 2.338 1.00 0.00 O ATOM 917 CB GLN A 58 -17.516 2.703 3.324 1.00 0.00 C ATOM 918 CG GLN A 58 -16.769 2.946 4.629 1.00 0.00 C ATOM 919 CD GLN A 58 -17.057 1.880 5.679 1.00 0.00 C ATOM 920 OE1 GLN A 58 -18.007 1.988 6.437 1.00 0.00 O ATOM 921 NE2 GLN A 58 -16.220 0.877 5.760 1.00 0.00 N ATOM 0 H GLN A 58 -15.547 2.277 1.904 1.00 0.00 H new ATOM 0 HA GLN A 58 -17.148 0.613 3.480 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -17.253 3.489 2.616 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -18.587 2.787 3.510 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.698 2.974 4.430 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -17.045 3.923 5.024 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -15.435 0.814 5.112 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -16.353 0.158 6.471 1.00 0.00 H new