USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 264 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 GLN : amide:sc= -4.28! C(o=-4.3!,f=-12!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -1.73 K(o=-1.7,f=-0.49) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -156:sc= 0.014 (180deg=-0.00332) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0514 K(o=-0.051,f=-1.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 168:sc= -2.55 (180deg=-3.04!) USER MOD Single : A 30 THR OG1 : rot -143:sc= -0.739! USER MOD Single : A 31 TYR OH : rot -52:sc= 0.402 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -2.54! K(o=-2.5!,f=-0.24) USER MOD Single : A 37 GLN : amide:sc= -3.65! C(o=-3.6!,f=-7.4!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -2.501 2.570 -1.541 1.00 0.00 N ATOM 112 CA GLN A 7 -3.852 2.885 -1.097 1.00 0.00 C ATOM 113 C GLN A 7 -4.273 1.976 0.053 1.00 0.00 C ATOM 114 O GLN A 7 -4.616 0.813 -0.154 1.00 0.00 O ATOM 115 CB GLN A 7 -4.839 2.742 -2.259 1.00 0.00 C ATOM 116 CG GLN A 7 -5.280 4.072 -2.847 1.00 0.00 C ATOM 117 CD GLN A 7 -5.647 5.086 -1.781 1.00 0.00 C ATOM 118 OE1 GLN A 7 -5.337 4.904 -0.604 1.00 0.00 O ATOM 119 NE2 GLN A 7 -6.312 6.160 -2.190 1.00 0.00 N ATOM 0 HA GLN A 7 -3.860 3.916 -0.744 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.379 2.141 -3.044 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.718 2.197 -1.914 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.479 4.475 -3.467 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.137 3.910 -3.500 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.548 6.269 -3.176 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.587 6.876 -1.518 1.00 0.00 H new ATOM 128 N ALA A 8 -4.244 2.516 1.268 1.00 0.00 N ATOM 129 CA ALA A 8 -4.621 1.753 2.453 1.00 0.00 C ATOM 130 C ALA A 8 -5.507 0.569 2.083 1.00 0.00 C ATOM 131 O ALA A 8 -6.501 0.721 1.372 1.00 0.00 O ATOM 132 CB ALA A 8 -5.330 2.648 3.457 1.00 0.00 C ATOM 0 H ALA A 8 -3.964 3.478 1.457 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.710 1.366 2.909 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.605 2.064 4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.665 3.459 3.754 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.229 3.064 3.002 1.00 0.00 H new ATOM 138 N CYS A 9 -5.143 -0.610 2.573 1.00 0.00 N ATOM 139 CA CYS A 9 -5.907 -1.821 2.298 1.00 0.00 C ATOM 140 C CYS A 9 -7.374 -1.627 2.657 1.00 0.00 C ATOM 141 O CYS A 9 -8.260 -2.207 2.030 1.00 0.00 O ATOM 142 CB CYS A 9 -5.333 -3.000 3.084 1.00 0.00 C ATOM 143 SG CYS A 9 -5.920 -4.629 2.517 1.00 0.00 S ATOM 0 H CYS A 9 -4.323 -0.753 3.163 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.834 -2.033 1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.245 -2.974 3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.589 -2.880 4.137 1.00 0.00 H new ATOM 148 N TRP A 10 -7.623 -0.805 3.670 1.00 0.00 N ATOM 149 CA TRP A 10 -8.980 -0.531 4.119 1.00 0.00 C ATOM 150 C TRP A 10 -9.751 0.269 3.073 1.00 0.00 C ATOM 151 O TRP A 10 -10.905 -0.034 2.770 1.00 0.00 O ATOM 152 CB TRP A 10 -8.944 0.242 5.437 1.00 0.00 C ATOM 153 CG TRP A 10 -7.575 0.724 5.798 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.517 -0.019 6.235 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.122 2.072 5.743 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.431 0.796 6.458 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.781 2.088 6.162 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.732 3.264 5.377 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.037 3.263 6.222 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.999 4.433 5.438 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.661 4.427 5.858 1.00 0.00 C ATOM 0 H TRP A 10 -6.899 -0.316 4.196 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.490 -1.483 4.268 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.617 1.097 5.368 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.320 -0.397 6.236 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.530 -1.089 6.384 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.516 0.489 6.789 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.761 3.277 5.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.006 3.257 6.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.464 5.367 5.158 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.113 5.357 5.895 1.00 0.00 H new ATOM 172 N SER A 11 -9.104 1.295 2.532 1.00 0.00 N ATOM 173 CA SER A 11 -9.724 2.146 1.523 1.00 0.00 C ATOM 174 C SER A 11 -10.166 1.332 0.309 1.00 0.00 C ATOM 175 O SER A 11 -11.095 1.718 -0.401 1.00 0.00 O ATOM 176 CB SER A 11 -8.752 3.243 1.084 1.00 0.00 C ATOM 177 OG SER A 11 -9.375 4.155 0.199 1.00 0.00 O ATOM 0 H SER A 11 -8.149 1.558 2.776 1.00 0.00 H new ATOM 0 HA SER A 11 -10.607 2.604 1.970 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.382 3.777 1.960 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.887 2.793 0.597 1.00 0.00 H new ATOM 0 HG SER A 11 -8.732 4.846 -0.064 1.00 0.00 H new ATOM 183 N HIS A 12 -9.496 0.212 0.075 1.00 0.00 N ATOM 184 CA HIS A 12 -9.822 -0.651 -1.058 1.00 0.00 C ATOM 185 C HIS A 12 -10.593 -1.886 -0.606 1.00 0.00 C ATOM 186 O HIS A 12 -10.556 -2.927 -1.263 1.00 0.00 O ATOM 187 CB HIS A 12 -8.545 -1.071 -1.789 1.00 0.00 C ATOM 188 CG HIS A 12 -8.355 -0.384 -3.104 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.233 -0.517 -4.159 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.378 0.451 -3.536 1.00 0.00 C ATOM 191 CE1 HIS A 12 -8.806 0.202 -5.182 1.00 0.00 C ATOM 192 NE2 HIS A 12 -7.682 0.799 -4.829 1.00 0.00 N ATOM 0 H HIS A 12 -8.724 -0.122 0.652 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.456 -0.084 -1.740 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.686 -0.862 -1.152 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.567 -2.149 -1.951 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.520 0.781 -2.969 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.293 0.287 -6.142 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.129 1.419 -5.421 1.00 0.00 H new ATOM 201 N SER A 13 -11.292 -1.768 0.518 1.00 0.00 N ATOM 202 CA SER A 13 -12.072 -2.878 1.052 1.00 0.00 C ATOM 203 C SER A 13 -11.292 -4.187 0.953 1.00 0.00 C ATOM 204 O SER A 13 -11.657 -5.082 0.192 1.00 0.00 O ATOM 205 CB SER A 13 -13.399 -3.005 0.301 1.00 0.00 C ATOM 206 OG SER A 13 -14.461 -3.301 1.192 1.00 0.00 O ATOM 0 H SER A 13 -11.334 -0.915 1.076 1.00 0.00 H new ATOM 0 HA SER A 13 -12.276 -2.674 2.103 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.612 -2.076 -0.228 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.321 -3.790 -0.451 1.00 0.00 H new ATOM 0 HG SER A 13 -15.299 -3.376 0.689 1.00 0.00 H new ATOM 212 N GLY A 14 -10.216 -4.289 1.726 1.00 0.00 N ATOM 213 CA GLY A 14 -9.399 -5.488 1.711 1.00 0.00 C ATOM 214 C GLY A 14 -9.029 -5.953 3.104 1.00 0.00 C ATOM 215 O GLY A 14 -9.690 -5.602 4.080 1.00 0.00 O ATOM 0 H GLY A 14 -9.895 -3.561 2.364 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.937 -6.284 1.196 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.490 -5.297 1.141 1.00 0.00 H new ATOM 219 N VAL A 15 -7.967 -6.750 3.200 1.00 0.00 N ATOM 220 CA VAL A 15 -7.515 -7.264 4.486 1.00 0.00 C ATOM 221 C VAL A 15 -5.992 -7.263 4.580 1.00 0.00 C ATOM 222 O VAL A 15 -5.297 -7.353 3.568 1.00 0.00 O ATOM 223 CB VAL A 15 -8.029 -8.694 4.728 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.655 -9.171 6.123 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.535 -8.763 4.521 1.00 0.00 C ATOM 0 H VAL A 15 -7.406 -7.052 2.403 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.922 -6.601 5.250 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.554 -9.356 4.004 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.028 -10.184 6.273 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.570 -9.164 6.231 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.098 -8.507 6.865 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.880 -9.782 4.697 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.030 -8.087 5.219 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.776 -8.469 3.499 1.00 0.00 H new ATOM 235 N CYS A 16 -5.480 -7.171 5.805 1.00 0.00 N ATOM 236 CA CYS A 16 -4.040 -7.170 6.034 1.00 0.00 C ATOM 237 C CYS A 16 -3.635 -8.357 6.897 1.00 0.00 C ATOM 238 O CYS A 16 -3.838 -8.354 8.112 1.00 0.00 O ATOM 239 CB CYS A 16 -3.601 -5.867 6.703 1.00 0.00 C ATOM 240 SG CYS A 16 -3.501 -4.446 5.568 1.00 0.00 S ATOM 0 H CYS A 16 -6.042 -7.096 6.653 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.544 -7.252 5.067 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.300 -5.629 7.505 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.625 -6.019 7.165 1.00 0.00 H new ATOM 245 N ARG A 17 -3.065 -9.374 6.263 1.00 0.00 N ATOM 246 CA ARG A 17 -2.633 -10.573 6.973 1.00 0.00 C ATOM 247 C ARG A 17 -1.114 -10.695 6.966 1.00 0.00 C ATOM 248 O ARG A 17 -0.424 -9.947 6.275 1.00 0.00 O ATOM 249 CB ARG A 17 -3.262 -11.816 6.343 1.00 0.00 C ATOM 250 CG ARG A 17 -3.983 -11.535 5.034 1.00 0.00 C ATOM 251 CD ARG A 17 -5.437 -11.976 5.090 1.00 0.00 C ATOM 252 NE ARG A 17 -5.812 -12.464 6.413 1.00 0.00 N ATOM 253 CZ ARG A 17 -7.009 -12.964 6.702 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.942 -13.038 5.762 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.274 -13.389 7.930 1.00 0.00 N ATOM 0 H ARG A 17 -2.891 -9.393 5.258 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.964 -10.491 8.008 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.483 -12.558 6.167 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.967 -12.255 7.050 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.934 -10.469 4.812 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.476 -12.053 4.220 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.080 -11.139 4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.606 -12.761 4.353 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.117 -12.419 7.158 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.741 -12.711 4.817 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.861 -13.422 5.984 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.559 -13.332 8.655 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.193 -13.772 8.150 1.00 0.00 H new ATOM 269 N ASP A 18 -0.600 -11.645 7.737 1.00 0.00 N ATOM 270 CA ASP A 18 0.835 -11.868 7.822 1.00 0.00 C ATOM 271 C ASP A 18 1.428 -12.089 6.435 1.00 0.00 C ATOM 272 O ASP A 18 0.839 -12.767 5.595 1.00 0.00 O ATOM 273 CB ASP A 18 1.136 -13.072 8.716 1.00 0.00 C ATOM 274 CG ASP A 18 1.417 -12.670 10.150 1.00 0.00 C ATOM 275 OD1 ASP A 18 2.158 -11.685 10.357 1.00 0.00 O ATOM 276 OD2 ASP A 18 0.899 -13.341 11.067 1.00 0.00 O ATOM 0 H ASP A 18 -1.159 -12.274 8.313 1.00 0.00 H new ATOM 0 HA ASP A 18 1.292 -10.980 8.259 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.290 -13.759 8.693 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.995 -13.611 8.318 1.00 0.00 H new ATOM 281 N LYS A 19 2.596 -11.508 6.208 1.00 0.00 N ATOM 282 CA LYS A 19 3.280 -11.632 4.926 1.00 0.00 C ATOM 283 C LYS A 19 3.299 -13.084 4.457 1.00 0.00 C ATOM 284 O LYS A 19 3.206 -13.363 3.262 1.00 0.00 O ATOM 285 CB LYS A 19 4.711 -11.102 5.035 1.00 0.00 C ATOM 286 CG LYS A 19 4.953 -9.835 4.232 1.00 0.00 C ATOM 287 CD LYS A 19 5.367 -10.153 2.803 1.00 0.00 C ATOM 288 CE LYS A 19 6.586 -11.062 2.766 1.00 0.00 C ATOM 289 NZ LYS A 19 6.263 -12.401 2.199 1.00 0.00 N ATOM 0 H LYS A 19 3.093 -10.943 6.897 1.00 0.00 H new ATOM 0 HA LYS A 19 2.734 -11.039 4.193 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.939 -10.907 6.083 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.402 -11.874 4.697 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.047 -9.229 4.223 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.729 -9.240 4.713 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.539 -10.632 2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.586 -9.227 2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.370 -10.595 2.170 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.981 -11.181 3.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.951 -13.100 2.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.306 -12.681 2.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.306 -12.358 1.161 1.00 0.00 H new ATOM 303 N SER A 20 3.422 -14.006 5.407 1.00 0.00 N ATOM 304 CA SER A 20 3.456 -15.429 5.097 1.00 0.00 C ATOM 305 C SER A 20 2.069 -16.048 5.216 1.00 0.00 C ATOM 306 O SER A 20 1.929 -17.256 5.409 1.00 0.00 O ATOM 307 CB SER A 20 4.424 -16.147 6.033 1.00 0.00 C ATOM 308 OG SER A 20 5.417 -16.848 5.305 1.00 0.00 O ATOM 0 H SER A 20 3.500 -13.791 6.401 1.00 0.00 H new ATOM 0 HA SER A 20 3.797 -15.543 4.068 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.898 -15.423 6.695 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.873 -16.844 6.665 1.00 0.00 H new ATOM 0 HG SER A 20 6.024 -17.297 5.929 1.00 0.00 H new ATOM 314 N GLU A 21 1.044 -15.211 5.107 1.00 0.00 N ATOM 315 CA GLU A 21 -0.331 -15.669 5.207 1.00 0.00 C ATOM 316 C GLU A 21 -0.723 -16.497 3.993 1.00 0.00 C ATOM 317 O GLU A 21 -0.740 -16.004 2.865 1.00 0.00 O ATOM 318 CB GLU A 21 -1.279 -14.480 5.348 1.00 0.00 C ATOM 319 CG GLU A 21 -2.647 -14.716 4.734 1.00 0.00 C ATOM 320 CD GLU A 21 -3.703 -15.042 5.770 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.200 -14.101 6.426 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.034 -16.236 5.928 1.00 0.00 O ATOM 0 H GLU A 21 1.143 -14.208 4.949 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.409 -16.298 6.094 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.400 -14.247 6.406 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.825 -13.607 4.879 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.950 -13.828 4.179 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.583 -15.534 4.016 1.00 0.00 H new ATOM 329 N ARG A 22 -1.041 -17.759 4.238 1.00 0.00 N ATOM 330 CA ARG A 22 -1.439 -18.671 3.177 1.00 0.00 C ATOM 331 C ARG A 22 -2.826 -18.320 2.654 1.00 0.00 C ATOM 332 O ARG A 22 -3.326 -18.948 1.721 1.00 0.00 O ATOM 333 CB ARG A 22 -1.429 -20.107 3.694 1.00 0.00 C ATOM 334 CG ARG A 22 -0.293 -20.948 3.138 1.00 0.00 C ATOM 335 CD ARG A 22 -0.801 -21.985 2.151 1.00 0.00 C ATOM 336 NE ARG A 22 -1.860 -21.453 1.299 1.00 0.00 N ATOM 337 CZ ARG A 22 -1.653 -20.570 0.326 1.00 0.00 C ATOM 338 NH1 ARG A 22 -0.427 -20.122 0.087 1.00 0.00 N ATOM 339 NH2 ARG A 22 -2.669 -20.133 -0.405 1.00 0.00 N ATOM 0 H ARG A 22 -1.031 -18.177 5.169 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.726 -18.577 2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.359 -20.092 4.782 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.378 -20.581 3.442 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.433 -20.301 2.646 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.227 -21.447 3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.025 -22.330 1.530 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.175 -22.852 2.696 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.814 -21.777 1.459 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.356 -20.455 0.649 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.268 -19.445 -0.659 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.613 -20.474 -0.222 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.507 -19.456 -1.150 1.00 0.00 H new ATOM 353 N ASN A 23 -3.444 -17.314 3.263 1.00 0.00 N ATOM 354 CA ASN A 23 -4.778 -16.883 2.858 1.00 0.00 C ATOM 355 C ASN A 23 -4.820 -15.376 2.626 1.00 0.00 C ATOM 356 O ASN A 23 -5.482 -14.643 3.360 1.00 0.00 O ATOM 357 CB ASN A 23 -5.809 -17.275 3.919 1.00 0.00 C ATOM 358 CG ASN A 23 -7.213 -17.363 3.355 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.613 -16.549 2.524 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.971 -18.356 3.807 1.00 0.00 N ATOM 0 H ASN A 23 -3.044 -16.783 4.037 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.022 -17.383 1.921 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.533 -18.237 4.352 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.790 -16.544 4.728 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.925 -18.466 3.464 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.599 -19.009 4.497 1.00 0.00 H new ATOM 367 N CYS A 24 -4.112 -14.921 1.597 1.00 0.00 N ATOM 368 CA CYS A 24 -4.074 -13.500 1.270 1.00 0.00 C ATOM 369 C CYS A 24 -4.178 -13.285 -0.236 1.00 0.00 C ATOM 370 O CYS A 24 -3.173 -13.291 -0.946 1.00 0.00 O ATOM 371 CB CYS A 24 -2.786 -12.866 1.799 1.00 0.00 C ATOM 372 SG CYS A 24 -2.983 -11.140 2.347 1.00 0.00 S ATOM 0 H CYS A 24 -3.559 -15.513 0.977 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.929 -13.021 1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.416 -13.462 2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.027 -12.904 1.018 1.00 0.00 H new ATOM 377 N LYS A 25 -5.402 -13.093 -0.718 1.00 0.00 N ATOM 378 CA LYS A 25 -5.637 -12.871 -2.139 1.00 0.00 C ATOM 379 C LYS A 25 -4.905 -11.624 -2.620 1.00 0.00 C ATOM 380 O LYS A 25 -5.227 -10.507 -2.215 1.00 0.00 O ATOM 381 CB LYS A 25 -7.137 -12.736 -2.417 1.00 0.00 C ATOM 382 CG LYS A 25 -7.697 -13.852 -3.284 1.00 0.00 C ATOM 383 CD LYS A 25 -9.040 -14.340 -2.767 1.00 0.00 C ATOM 384 CE LYS A 25 -8.932 -15.730 -2.160 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.094 -16.586 -2.521 1.00 0.00 N ATOM 0 H LYS A 25 -6.246 -13.087 -0.145 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.251 -13.732 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.674 -12.720 -1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.323 -11.779 -2.905 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.808 -13.497 -4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.992 -14.683 -3.309 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.418 -13.643 -2.019 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.762 -14.353 -3.583 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.012 -16.204 -2.501 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.865 -15.648 -1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.982 -17.525 -2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.970 -16.147 -2.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.144 -16.686 -3.555 1.00 0.00 H new ATOM 399 N PRO A 26 -3.904 -11.804 -3.494 1.00 0.00 N ATOM 400 CA PRO A 26 -3.114 -10.696 -4.034 1.00 0.00 C ATOM 401 C PRO A 26 -3.978 -9.510 -4.452 1.00 0.00 C ATOM 402 O PRO A 26 -4.519 -9.480 -5.557 1.00 0.00 O ATOM 403 CB PRO A 26 -2.436 -11.323 -5.251 1.00 0.00 C ATOM 404 CG PRO A 26 -2.282 -12.760 -4.892 1.00 0.00 C ATOM 405 CD PRO A 26 -3.462 -13.108 -4.021 1.00 0.00 C ATOM 0 HA PRO A 26 -2.420 -10.288 -3.299 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -3.041 -11.201 -6.149 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.471 -10.858 -5.451 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.261 -13.384 -5.786 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.345 -12.930 -4.363 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.251 -13.597 -4.592 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.180 -13.790 -3.218 1.00 0.00 H new ATOM 413 N MET A 27 -4.100 -8.532 -3.560 1.00 0.00 N ATOM 414 CA MET A 27 -4.892 -7.339 -3.833 1.00 0.00 C ATOM 415 C MET A 27 -3.988 -6.145 -4.126 1.00 0.00 C ATOM 416 O MET A 27 -3.571 -5.433 -3.214 1.00 0.00 O ATOM 417 CB MET A 27 -5.806 -7.025 -2.648 1.00 0.00 C ATOM 418 CG MET A 27 -7.274 -7.311 -2.918 1.00 0.00 C ATOM 419 SD MET A 27 -8.008 -6.141 -4.076 1.00 0.00 S ATOM 420 CE MET A 27 -9.608 -6.897 -4.354 1.00 0.00 C ATOM 0 H MET A 27 -3.659 -8.543 -2.640 1.00 0.00 H new ATOM 0 HA MET A 27 -5.506 -7.532 -4.712 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.483 -7.609 -1.786 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.692 -5.974 -2.381 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.376 -8.321 -3.314 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.825 -7.280 -1.978 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.257 -6.193 -4.874 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.486 -7.795 -4.960 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.056 -7.164 -3.397 1.00 0.00 H new ATOM 430 N ALA A 28 -3.688 -5.937 -5.404 1.00 0.00 N ATOM 431 CA ALA A 28 -2.831 -4.835 -5.819 1.00 0.00 C ATOM 432 C ALA A 28 -3.455 -3.487 -5.472 1.00 0.00 C ATOM 433 O ALA A 28 -4.472 -3.421 -4.783 1.00 0.00 O ATOM 434 CB ALA A 28 -2.558 -4.917 -7.315 1.00 0.00 C ATOM 0 H ALA A 28 -4.027 -6.519 -6.170 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.889 -4.919 -5.278 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.916 -4.088 -7.614 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.062 -5.860 -7.543 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.500 -4.861 -7.860 1.00 0.00 H new ATOM 440 N TRP A 29 -2.837 -2.419 -5.962 1.00 0.00 N ATOM 441 CA TRP A 29 -3.321 -1.072 -5.719 1.00 0.00 C ATOM 442 C TRP A 29 -3.813 -0.910 -4.287 1.00 0.00 C ATOM 443 O TRP A 29 -5.016 -0.868 -4.031 1.00 0.00 O ATOM 444 CB TRP A 29 -4.437 -0.743 -6.704 1.00 0.00 C ATOM 445 CG TRP A 29 -4.147 -1.201 -8.100 1.00 0.00 C ATOM 446 CD1 TRP A 29 -4.904 -2.041 -8.865 1.00 0.00 C ATOM 447 CD2 TRP A 29 -3.012 -0.846 -8.895 1.00 0.00 C ATOM 448 NE1 TRP A 29 -4.310 -2.223 -10.091 1.00 0.00 N ATOM 449 CE2 TRP A 29 -3.147 -1.500 -10.134 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.897 -0.033 -8.680 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -2.207 -1.368 -11.152 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.962 0.098 -9.691 1.00 0.00 C ATOM 453 CH2 TRP A 29 -1.124 -0.566 -10.912 1.00 0.00 C ATOM 0 H TRP A 29 -1.994 -2.464 -6.534 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.493 -0.378 -5.864 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.363 -1.206 -6.362 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.602 0.334 -6.709 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -5.833 -2.495 -8.553 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -4.676 -2.802 -10.847 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.767 0.484 -7.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -2.328 -1.879 -12.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -0.094 0.722 -9.536 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -0.377 -0.443 -11.683 1.00 0.00 H new ATOM 464 N THR A 30 -2.869 -0.813 -3.357 1.00 0.00 N ATOM 465 CA THR A 30 -3.203 -0.650 -1.945 1.00 0.00 C ATOM 466 C THR A 30 -2.010 -0.981 -1.056 1.00 0.00 C ATOM 467 O THR A 30 -1.101 -1.706 -1.459 1.00 0.00 O ATOM 468 CB THR A 30 -4.390 -1.539 -1.577 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.334 -1.907 -0.210 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.457 -2.811 -2.393 1.00 0.00 C ATOM 0 H THR A 30 -1.869 -0.844 -3.554 1.00 0.00 H new ATOM 0 HA THR A 30 -3.472 0.394 -1.781 1.00 0.00 H new ATOM 0 HB THR A 30 -5.277 -0.943 -1.789 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.649 -2.829 -0.106 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.322 -3.397 -2.083 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.548 -2.561 -3.450 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.549 -3.393 -2.235 1.00 0.00 H new ATOM 478 N TYR A 31 -2.024 -0.446 0.161 1.00 0.00 N ATOM 479 CA TYR A 31 -0.949 -0.683 1.117 1.00 0.00 C ATOM 480 C TYR A 31 -1.518 -1.084 2.473 1.00 0.00 C ATOM 481 O TYR A 31 -2.679 -0.803 2.777 1.00 0.00 O ATOM 482 CB TYR A 31 -0.080 0.566 1.261 1.00 0.00 C ATOM 483 CG TYR A 31 -0.695 1.634 2.136 1.00 0.00 C ATOM 484 CD1 TYR A 31 -0.861 1.432 3.500 1.00 0.00 C ATOM 485 CD2 TYR A 31 -1.109 2.847 1.598 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.423 2.407 4.303 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.671 3.826 2.393 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.826 3.601 3.745 1.00 0.00 C ATOM 489 OH TYR A 31 -2.386 4.574 4.540 1.00 0.00 O ATOM 0 H TYR A 31 -2.770 0.156 0.509 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.331 -1.500 0.743 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.886 0.280 1.676 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.109 0.983 0.272 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.546 0.498 3.941 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.989 3.027 0.540 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.546 2.234 5.362 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.987 4.763 1.959 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.120 4.188 5.062 1.00 0.00 H new ATOM 499 N CYS A 32 -0.700 -1.746 3.284 1.00 0.00 N ATOM 500 CA CYS A 32 -1.128 -2.188 4.605 1.00 0.00 C ATOM 501 C CYS A 32 -0.577 -1.274 5.694 1.00 0.00 C ATOM 502 O CYS A 32 0.227 -0.382 5.423 1.00 0.00 O ATOM 503 CB CYS A 32 -0.671 -3.624 4.848 1.00 0.00 C ATOM 504 SG CYS A 32 -1.907 -4.884 4.390 1.00 0.00 S ATOM 0 H CYS A 32 0.263 -1.988 3.049 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.216 -2.145 4.643 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.243 -3.804 4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.421 -3.741 5.903 1.00 0.00 H new ATOM 509 N GLU A 33 -1.014 -1.506 6.927 1.00 0.00 N ATOM 510 CA GLU A 33 -0.565 -0.706 8.060 1.00 0.00 C ATOM 511 C GLU A 33 0.853 -1.092 8.465 1.00 0.00 C ATOM 512 O GLU A 33 1.676 -0.233 8.781 1.00 0.00 O ATOM 513 CB GLU A 33 -1.514 -0.886 9.247 1.00 0.00 C ATOM 514 CG GLU A 33 -1.395 -2.245 9.919 1.00 0.00 C ATOM 515 CD GLU A 33 -2.179 -2.325 11.215 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.419 -2.194 11.168 1.00 0.00 O ATOM 517 OE2 GLU A 33 -1.551 -2.520 12.277 1.00 0.00 O ATOM 0 H GLU A 33 -1.679 -2.242 7.167 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.567 0.342 7.759 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.314 -0.107 9.983 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.540 -0.747 8.906 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.750 -3.016 9.236 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.345 -2.456 10.120 1.00 0.00 H new ATOM 524 N ASN A 34 1.134 -2.391 8.451 1.00 0.00 N ATOM 525 CA ASN A 34 2.454 -2.893 8.813 1.00 0.00 C ATOM 526 C ASN A 34 3.287 -3.171 7.567 1.00 0.00 C ATOM 527 O ASN A 34 2.887 -3.945 6.699 1.00 0.00 O ATOM 528 CB ASN A 34 2.328 -4.166 9.652 1.00 0.00 C ATOM 529 CG ASN A 34 3.391 -4.257 10.727 1.00 0.00 C ATOM 530 OD1 ASN A 34 4.564 -4.490 10.439 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.985 -4.073 11.979 1.00 0.00 N ATOM 0 H ASN A 34 0.464 -3.116 8.193 1.00 0.00 H new ATOM 0 HA ASN A 34 2.958 -2.128 9.404 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.342 -4.196 10.116 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.399 -5.036 9.000 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.656 -4.123 12.745 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.002 -3.882 12.174 1.00 0.00 H new ATOM 538 N ARG A 35 4.449 -2.531 7.487 1.00 0.00 N ATOM 539 CA ARG A 35 5.343 -2.704 6.349 1.00 0.00 C ATOM 540 C ARG A 35 5.774 -4.161 6.210 1.00 0.00 C ATOM 541 O ARG A 35 6.760 -4.465 5.538 1.00 0.00 O ATOM 542 CB ARG A 35 6.575 -1.813 6.507 1.00 0.00 C ATOM 543 CG ARG A 35 6.765 -0.828 5.368 1.00 0.00 C ATOM 544 CD ARG A 35 8.234 -0.514 5.139 1.00 0.00 C ATOM 545 NE ARG A 35 9.077 -1.019 6.221 1.00 0.00 N ATOM 546 CZ ARG A 35 9.176 -0.432 7.409 1.00 0.00 C ATOM 547 NH1 ARG A 35 8.490 0.673 7.666 1.00 0.00 N ATOM 548 NH2 ARG A 35 9.964 -0.950 8.343 1.00 0.00 N ATOM 0 H ARG A 35 4.794 -1.887 8.199 1.00 0.00 H new ATOM 0 HA ARG A 35 4.803 -2.416 5.447 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.496 -1.261 7.444 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.461 -2.443 6.582 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.334 -1.239 4.455 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.226 0.093 5.589 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.555 -0.952 4.194 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.365 0.565 5.051 1.00 0.00 H new ATOM 0 HE ARG A 35 9.618 -1.867 6.055 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.884 1.075 6.951 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.568 1.121 8.579 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.494 -1.799 8.149 1.00 0.00 H new ATOM 0 HH22 ARG A 35 10.039 -0.499 9.255 1.00 0.00 H new ATOM 562 N ASN A 36 5.034 -5.057 6.855 1.00 0.00 N ATOM 563 CA ASN A 36 5.345 -6.479 6.805 1.00 0.00 C ATOM 564 C ASN A 36 4.083 -7.303 6.585 1.00 0.00 C ATOM 565 O ASN A 36 4.117 -8.532 6.636 1.00 0.00 O ATOM 566 CB ASN A 36 6.027 -6.906 8.103 1.00 0.00 C ATOM 567 CG ASN A 36 6.996 -8.056 7.899 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.248 -8.841 8.813 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.546 -8.157 6.695 1.00 0.00 N ATOM 0 H ASN A 36 4.216 -4.823 7.417 1.00 0.00 H new ATOM 0 HA ASN A 36 6.019 -6.655 5.967 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.562 -6.055 8.526 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.268 -7.199 8.829 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.207 -8.908 6.498 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.308 -7.483 5.967 1.00 0.00 H new ATOM 576 N GLN A 37 2.971 -6.619 6.347 1.00 0.00 N ATOM 577 CA GLN A 37 1.696 -7.288 6.127 1.00 0.00 C ATOM 578 C GLN A 37 1.236 -7.133 4.679 1.00 0.00 C ATOM 579 O GLN A 37 1.529 -6.133 4.026 1.00 0.00 O ATOM 580 CB GLN A 37 0.637 -6.727 7.074 1.00 0.00 C ATOM 581 CG GLN A 37 -0.184 -7.802 7.766 1.00 0.00 C ATOM 582 CD GLN A 37 -0.978 -7.264 8.941 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.744 -6.312 8.805 1.00 0.00 O ATOM 584 NE2 GLN A 37 -0.794 -7.875 10.106 1.00 0.00 N ATOM 0 H GLN A 37 2.927 -5.601 6.301 1.00 0.00 H new ATOM 0 HA GLN A 37 1.832 -8.350 6.330 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.125 -6.111 7.829 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.032 -6.074 6.513 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.868 -8.252 7.046 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.480 -8.594 8.113 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.148 -8.662 10.173 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.299 -7.558 10.934 1.00 0.00 H new ATOM 593 N LYS A 38 0.513 -8.136 4.186 1.00 0.00 N ATOM 594 CA LYS A 38 0.009 -8.121 2.820 1.00 0.00 C ATOM 595 C LYS A 38 -1.467 -7.737 2.788 1.00 0.00 C ATOM 596 O LYS A 38 -2.179 -7.887 3.781 1.00 0.00 O ATOM 597 CB LYS A 38 0.201 -9.495 2.179 1.00 0.00 C ATOM 598 CG LYS A 38 1.230 -10.359 2.890 1.00 0.00 C ATOM 599 CD LYS A 38 1.734 -11.478 1.993 1.00 0.00 C ATOM 600 CE LYS A 38 0.757 -12.641 1.952 1.00 0.00 C ATOM 601 NZ LYS A 38 1.041 -13.566 0.819 1.00 0.00 N ATOM 0 H LYS A 38 0.264 -8.971 4.716 1.00 0.00 H new ATOM 0 HA LYS A 38 0.571 -7.376 2.256 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.755 -10.018 2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.505 -9.363 1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.069 -9.740 3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.789 -10.785 3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.889 -11.095 0.984 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.702 -11.827 2.353 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.808 -13.191 2.891 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.260 -12.258 1.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.353 -14.346 0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.967 -13.047 -0.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.002 -13.952 0.918 1.00 0.00 H new ATOM 615 N CYS A 39 -1.921 -7.246 1.639 1.00 0.00 N ATOM 616 CA CYS A 39 -3.314 -6.845 1.477 1.00 0.00 C ATOM 617 C CYS A 39 -4.030 -7.749 0.484 1.00 0.00 C ATOM 618 O CYS A 39 -3.827 -7.647 -0.727 1.00 0.00 O ATOM 619 CB CYS A 39 -3.401 -5.394 1.012 1.00 0.00 C ATOM 620 SG CYS A 39 -5.098 -4.824 0.673 1.00 0.00 S ATOM 0 H CYS A 39 -1.345 -7.116 0.807 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.804 -6.939 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.959 -4.752 1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.802 -5.276 0.109 1.00 0.00 H new ATOM 625 N CYS A 40 -4.864 -8.634 1.008 1.00 0.00 N ATOM 626 CA CYS A 40 -5.614 -9.565 0.188 1.00 0.00 C ATOM 627 C CYS A 40 -7.047 -9.082 -0.016 1.00 0.00 C ATOM 628 O CYS A 40 -7.516 -8.185 0.684 1.00 0.00 O ATOM 629 CB CYS A 40 -5.618 -10.937 0.854 1.00 0.00 C ATOM 630 SG CYS A 40 -4.990 -10.928 2.565 1.00 0.00 S ATOM 0 H CYS A 40 -5.038 -8.725 2.009 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.136 -9.632 -0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.636 -11.328 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.013 -11.621 0.259 1.00 0.00 H new ATOM 635 N GLU A 41 -7.739 -9.685 -0.979 1.00 0.00 N ATOM 636 CA GLU A 41 -9.119 -9.318 -1.271 1.00 0.00 C ATOM 637 C GLU A 41 -9.911 -9.120 0.015 1.00 0.00 C ATOM 638 O GLU A 41 -10.221 -7.991 0.399 1.00 0.00 O ATOM 639 CB GLU A 41 -9.783 -10.393 -2.132 1.00 0.00 C ATOM 640 CG GLU A 41 -10.385 -9.856 -3.420 1.00 0.00 C ATOM 641 CD GLU A 41 -11.273 -10.870 -4.116 1.00 0.00 C ATOM 642 OE1 GLU A 41 -11.361 -12.016 -3.628 1.00 0.00 O ATOM 643 OE2 GLU A 41 -11.879 -10.516 -5.149 1.00 0.00 O ATOM 0 H GLU A 41 -7.366 -10.429 -1.569 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.111 -8.377 -1.820 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.045 -11.157 -2.377 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.566 -10.880 -1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -10.966 -8.961 -3.199 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -9.583 -9.557 -4.095 1.00 0.00 H new ATOM 650 N TYR A 42 -10.240 -10.222 0.675 1.00 0.00 N ATOM 651 CA TYR A 42 -11.000 -10.178 1.912 1.00 0.00 C ATOM 652 C TYR A 42 -10.259 -10.897 3.036 1.00 0.00 C ATOM 653 O TYR A 42 -10.812 -10.978 4.152 1.00 0.00 O ATOM 654 CB TYR A 42 -12.372 -10.811 1.699 1.00 0.00 C ATOM 655 CG TYR A 42 -12.509 -12.185 2.313 1.00 0.00 C ATOM 656 CD1 TYR A 42 -11.760 -13.255 1.840 1.00 0.00 C ATOM 657 CD2 TYR A 42 -13.384 -12.413 3.368 1.00 0.00 C ATOM 658 CE1 TYR A 42 -11.881 -14.513 2.398 1.00 0.00 C ATOM 659 CE2 TYR A 42 -13.511 -13.668 3.932 1.00 0.00 C ATOM 660 CZ TYR A 42 -12.758 -14.715 3.443 1.00 0.00 C ATOM 661 OH TYR A 42 -12.880 -15.966 4.001 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.133 -11.378 2.788 1.00 0.00 O ATOM 0 H TYR A 42 -9.989 -11.162 0.370 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.125 -9.135 2.202 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -13.134 -10.156 2.122 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.569 -10.880 0.629 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.072 -13.101 1.022 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.975 -11.595 3.754 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -11.292 -15.334 2.018 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.196 -13.828 4.751 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.538 -15.938 4.726 1.00 0.00 H new