USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=9 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 Set 1.1: A 19 LYS NZ :NH3+ 163:sc= -0.112 (180deg=-0.29) USER MOD Set 1.2: A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0399 K(o=-0.04,f=-1.8!) USER MOD Single : A 11 SER OG : rot -35:sc= 0.496 USER MOD Single : A 12 HIS : no HD1:sc= -0.095 X(o=-0.095,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -153:sc= -2.95! (180deg=-4.22!) USER MOD Single : A 30 THR OG1 : rot -144:sc= -0.576! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0078 K(o=-0.0078,f=-1.3!) USER MOD Single : A 36 ASN : amide:sc= -5.6! K(o=-5.6!,f=-2.3) USER MOD Single : A 37 GLN : amide:sc= -2.33! C(o=-2.3!,f=-5.6!) USER MOD Single : A 38 LYS NZ :NH3+ -153:sc= -1.19! (180deg=-1.57) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -2.751 2.169 -2.087 1.00 0.00 N ATOM 112 CA GLN A 7 -4.065 2.520 -1.561 1.00 0.00 C ATOM 113 C GLN A 7 -4.375 1.736 -0.291 1.00 0.00 C ATOM 114 O GLN A 7 -4.626 0.533 -0.337 1.00 0.00 O ATOM 115 CB GLN A 7 -5.144 2.255 -2.613 1.00 0.00 C ATOM 116 CG GLN A 7 -5.510 3.481 -3.433 1.00 0.00 C ATOM 117 CD GLN A 7 -6.452 4.415 -2.698 1.00 0.00 C ATOM 118 OE1 GLN A 7 -6.089 5.004 -1.681 1.00 0.00 O ATOM 119 NE2 GLN A 7 -7.667 4.554 -3.211 1.00 0.00 N ATOM 0 HA GLN A 7 -4.056 3.582 -1.315 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -4.799 1.469 -3.285 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.039 1.880 -2.117 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.601 4.022 -3.697 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.974 3.164 -4.367 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.925 4.045 -4.057 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.344 5.169 -2.760 1.00 0.00 H new ATOM 128 N ALA A 8 -4.355 2.427 0.845 1.00 0.00 N ATOM 129 CA ALA A 8 -4.634 1.797 2.129 1.00 0.00 C ATOM 130 C ALA A 8 -5.549 0.588 1.960 1.00 0.00 C ATOM 131 O ALA A 8 -6.659 0.705 1.440 1.00 0.00 O ATOM 132 CB ALA A 8 -5.259 2.800 3.087 1.00 0.00 C ATOM 0 H ALA A 8 -4.148 3.424 0.901 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.688 1.452 2.547 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.461 2.314 4.041 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.572 3.632 3.242 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.192 3.174 2.665 1.00 0.00 H new ATOM 138 N CYS A 9 -5.073 -0.571 2.402 1.00 0.00 N ATOM 139 CA CYS A 9 -5.849 -1.803 2.302 1.00 0.00 C ATOM 140 C CYS A 9 -7.301 -1.567 2.697 1.00 0.00 C ATOM 141 O CYS A 9 -8.205 -2.243 2.209 1.00 0.00 O ATOM 142 CB CYS A 9 -5.238 -2.885 3.194 1.00 0.00 C ATOM 143 SG CYS A 9 -5.789 -4.576 2.798 1.00 0.00 S ATOM 0 H CYS A 9 -4.155 -0.684 2.832 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.824 -2.135 1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.152 -2.839 3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.487 -2.667 4.233 1.00 0.00 H new ATOM 148 N TRP A 10 -7.517 -0.602 3.584 1.00 0.00 N ATOM 149 CA TRP A 10 -8.859 -0.277 4.044 1.00 0.00 C ATOM 150 C TRP A 10 -9.632 0.483 2.970 1.00 0.00 C ATOM 151 O TRP A 10 -10.713 0.065 2.556 1.00 0.00 O ATOM 152 CB TRP A 10 -8.788 0.560 5.320 1.00 0.00 C ATOM 153 CG TRP A 10 -7.409 1.047 5.632 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.342 0.310 6.060 1.00 0.00 C ATOM 155 CD2 TRP A 10 -6.956 2.391 5.533 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.250 1.128 6.235 1.00 0.00 N ATOM 157 CE2 TRP A 10 -5.604 2.413 5.917 1.00 0.00 C ATOM 158 CE3 TRP A 10 -7.572 3.575 5.155 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -4.857 3.588 5.930 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -6.836 4.744 5.168 1.00 0.00 C ATOM 161 CH2 TRP A 10 -5.489 4.744 5.552 1.00 0.00 C ATOM 0 H TRP A 10 -6.779 -0.032 3.998 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.383 -1.210 4.253 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.455 1.417 5.222 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.154 -0.035 6.157 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.354 -0.756 6.235 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.328 0.827 6.550 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.610 3.583 4.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.819 3.588 6.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.306 5.672 4.878 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.938 5.673 5.550 1.00 0.00 H new ATOM 172 N SER A 11 -9.067 1.601 2.524 1.00 0.00 N ATOM 173 CA SER A 11 -9.700 2.420 1.499 1.00 0.00 C ATOM 174 C SER A 11 -10.081 1.576 0.289 1.00 0.00 C ATOM 175 O SER A 11 -10.686 2.072 -0.662 1.00 0.00 O ATOM 176 CB SER A 11 -8.762 3.551 1.070 1.00 0.00 C ATOM 177 OG SER A 11 -9.377 4.384 0.103 1.00 0.00 O ATOM 0 H SER A 11 -8.172 1.959 2.857 1.00 0.00 H new ATOM 0 HA SER A 11 -10.608 2.850 1.921 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.481 4.144 1.940 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.843 3.130 0.661 1.00 0.00 H new ATOM 0 HG SER A 11 -9.948 3.842 -0.480 1.00 0.00 H new ATOM 183 N HIS A 12 -9.724 0.297 0.330 1.00 0.00 N ATOM 184 CA HIS A 12 -10.029 -0.619 -0.764 1.00 0.00 C ATOM 185 C HIS A 12 -10.723 -1.875 -0.246 1.00 0.00 C ATOM 186 O HIS A 12 -10.503 -2.973 -0.756 1.00 0.00 O ATOM 187 CB HIS A 12 -8.747 -1.002 -1.506 1.00 0.00 C ATOM 188 CG HIS A 12 -8.792 -0.697 -2.971 1.00 0.00 C ATOM 189 ND1 HIS A 12 -9.583 -1.393 -3.861 1.00 0.00 N ATOM 190 CD2 HIS A 12 -8.135 0.233 -3.703 1.00 0.00 C ATOM 191 CE1 HIS A 12 -9.410 -0.903 -5.077 1.00 0.00 C ATOM 192 NE2 HIS A 12 -8.538 0.085 -5.006 1.00 0.00 N ATOM 0 H HIS A 12 -9.223 -0.130 1.109 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.704 -0.111 -1.453 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.906 -0.473 -1.058 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.562 -2.068 -1.370 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.425 0.957 -3.330 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.899 -1.252 -5.975 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.216 0.648 -5.793 1.00 0.00 H new ATOM 201 N SER A 13 -11.560 -1.705 0.772 1.00 0.00 N ATOM 202 CA SER A 13 -12.286 -2.826 1.362 1.00 0.00 C ATOM 203 C SER A 13 -11.488 -4.120 1.230 1.00 0.00 C ATOM 204 O SER A 13 -11.909 -5.054 0.548 1.00 0.00 O ATOM 205 CB SER A 13 -13.651 -2.985 0.691 1.00 0.00 C ATOM 206 OG SER A 13 -14.631 -3.408 1.622 1.00 0.00 O ATOM 0 H SER A 13 -11.753 -0.802 1.206 1.00 0.00 H new ATOM 0 HA SER A 13 -12.431 -2.616 2.422 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.953 -2.037 0.246 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.579 -3.710 -0.120 1.00 0.00 H new ATOM 0 HG SER A 13 -15.495 -3.501 1.168 1.00 0.00 H new ATOM 212 N GLY A 14 -10.334 -4.167 1.888 1.00 0.00 N ATOM 213 CA GLY A 14 -9.496 -5.350 1.833 1.00 0.00 C ATOM 214 C GLY A 14 -9.087 -5.833 3.209 1.00 0.00 C ATOM 215 O GLY A 14 -9.710 -5.479 4.209 1.00 0.00 O ATOM 0 H GLY A 14 -9.964 -3.406 2.458 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.030 -6.147 1.315 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.603 -5.132 1.247 1.00 0.00 H new ATOM 219 N VAL A 15 -8.038 -6.647 3.262 1.00 0.00 N ATOM 220 CA VAL A 15 -7.548 -7.181 4.526 1.00 0.00 C ATOM 221 C VAL A 15 -6.023 -7.205 4.564 1.00 0.00 C ATOM 222 O VAL A 15 -5.365 -7.129 3.527 1.00 0.00 O ATOM 223 CB VAL A 15 -8.077 -8.607 4.776 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.539 -9.154 6.089 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.598 -8.621 4.766 1.00 0.00 C ATOM 0 H VAL A 15 -7.511 -6.951 2.443 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.917 -6.519 5.310 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.726 -9.252 3.971 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.923 -10.161 6.248 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.450 -9.183 6.052 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.857 -8.510 6.909 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.954 -9.636 4.944 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.973 -7.962 5.549 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.959 -8.275 3.797 1.00 0.00 H new ATOM 235 N CYS A 16 -5.469 -7.312 5.768 1.00 0.00 N ATOM 236 CA CYS A 16 -4.022 -7.350 5.947 1.00 0.00 C ATOM 237 C CYS A 16 -3.618 -8.524 6.831 1.00 0.00 C ATOM 238 O CYS A 16 -3.924 -8.549 8.023 1.00 0.00 O ATOM 239 CB CYS A 16 -3.527 -6.040 6.562 1.00 0.00 C ATOM 240 SG CYS A 16 -4.371 -4.554 5.929 1.00 0.00 S ATOM 0 H CYS A 16 -6.002 -7.374 6.636 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.562 -7.478 4.967 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.658 -6.086 7.643 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.457 -5.945 6.375 1.00 0.00 H new ATOM 245 N ARG A 17 -2.935 -9.499 6.240 1.00 0.00 N ATOM 246 CA ARG A 17 -2.496 -10.679 6.974 1.00 0.00 C ATOM 247 C ARG A 17 -0.985 -10.866 6.861 1.00 0.00 C ATOM 248 O ARG A 17 -0.345 -10.313 5.968 1.00 0.00 O ATOM 249 CB ARG A 17 -3.215 -11.923 6.456 1.00 0.00 C ATOM 250 CG ARG A 17 -4.211 -11.628 5.345 1.00 0.00 C ATOM 251 CD ARG A 17 -5.578 -12.218 5.654 1.00 0.00 C ATOM 252 NE ARG A 17 -5.558 -13.045 6.857 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.040 -12.649 8.031 1.00 0.00 C ATOM 254 NH1 ARG A 17 -6.581 -11.445 8.157 1.00 0.00 N ATOM 255 NH2 ARG A 17 -5.984 -13.458 9.079 1.00 0.00 N ATOM 0 H ARG A 17 -2.674 -9.495 5.254 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.746 -10.533 8.025 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.475 -12.635 6.091 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.737 -12.403 7.284 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.300 -10.550 5.211 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.841 -12.036 4.405 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.301 -11.412 5.780 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.914 -12.817 4.808 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.152 -13.978 6.793 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.628 -10.820 7.352 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.950 -11.144 9.059 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.571 -14.386 8.986 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.354 -13.153 9.979 1.00 0.00 H new ATOM 269 N ASP A 18 -0.426 -11.653 7.774 1.00 0.00 N ATOM 270 CA ASP A 18 1.005 -11.919 7.785 1.00 0.00 C ATOM 271 C ASP A 18 1.537 -12.094 6.369 1.00 0.00 C ATOM 272 O ASP A 18 0.891 -12.709 5.519 1.00 0.00 O ATOM 273 CB ASP A 18 1.306 -13.170 8.612 1.00 0.00 C ATOM 274 CG ASP A 18 0.850 -13.035 10.052 1.00 0.00 C ATOM 275 OD1 ASP A 18 0.225 -12.006 10.382 1.00 0.00 O ATOM 276 OD2 ASP A 18 1.119 -13.958 10.849 1.00 0.00 O ATOM 0 H ASP A 18 -0.946 -12.119 8.518 1.00 0.00 H new ATOM 0 HA ASP A 18 1.504 -11.062 8.238 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.814 -14.030 8.157 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.378 -13.367 8.590 1.00 0.00 H new ATOM 281 N LYS A 19 2.719 -11.548 6.124 1.00 0.00 N ATOM 282 CA LYS A 19 3.351 -11.636 4.813 1.00 0.00 C ATOM 283 C LYS A 19 3.511 -13.091 4.381 1.00 0.00 C ATOM 284 O LYS A 19 3.671 -13.382 3.196 1.00 0.00 O ATOM 285 CB LYS A 19 4.717 -10.947 4.836 1.00 0.00 C ATOM 286 CG LYS A 19 5.488 -11.166 6.129 1.00 0.00 C ATOM 287 CD LYS A 19 5.366 -12.602 6.613 1.00 0.00 C ATOM 288 CE LYS A 19 6.375 -13.509 5.927 1.00 0.00 C ATOM 289 NZ LYS A 19 7.266 -14.190 6.908 1.00 0.00 N ATOM 0 H LYS A 19 3.263 -11.037 6.819 1.00 0.00 H new ATOM 0 HA LYS A 19 2.707 -11.131 4.093 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.314 -11.314 4.001 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.577 -9.877 4.683 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.539 -10.921 5.973 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.113 -10.489 6.897 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.518 -12.638 7.692 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.357 -12.967 6.421 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.847 -14.257 5.335 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.979 -12.922 5.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.734 -14.998 6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.985 -13.520 7.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.701 -14.529 7.713 1.00 0.00 H new ATOM 303 N SER A 20 3.467 -14.000 5.350 1.00 0.00 N ATOM 304 CA SER A 20 3.608 -15.424 5.069 1.00 0.00 C ATOM 305 C SER A 20 2.252 -16.124 5.102 1.00 0.00 C ATOM 306 O SER A 20 2.179 -17.354 5.121 1.00 0.00 O ATOM 307 CB SER A 20 4.555 -16.072 6.080 1.00 0.00 C ATOM 308 OG SER A 20 5.598 -16.774 5.426 1.00 0.00 O ATOM 0 H SER A 20 3.335 -13.776 6.336 1.00 0.00 H new ATOM 0 HA SER A 20 4.026 -15.532 4.068 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.979 -15.305 6.728 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.997 -16.756 6.719 1.00 0.00 H new ATOM 0 HG SER A 20 6.190 -17.177 6.095 1.00 0.00 H new ATOM 314 N GLU A 21 1.183 -15.335 5.110 1.00 0.00 N ATOM 315 CA GLU A 21 -0.162 -15.875 5.143 1.00 0.00 C ATOM 316 C GLU A 21 -0.424 -16.757 3.938 1.00 0.00 C ATOM 317 O GLU A 21 0.126 -16.548 2.856 1.00 0.00 O ATOM 318 CB GLU A 21 -1.188 -14.745 5.194 1.00 0.00 C ATOM 319 CG GLU A 21 -2.451 -15.110 5.951 1.00 0.00 C ATOM 320 CD GLU A 21 -3.707 -14.883 5.133 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.600 -14.310 4.026 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.797 -15.276 5.597 1.00 0.00 O ATOM 0 H GLU A 21 1.227 -14.316 5.094 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.257 -16.484 6.042 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.733 -13.872 5.662 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.453 -14.459 4.176 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.401 -16.157 6.250 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.506 -14.519 6.865 1.00 0.00 H new ATOM 329 N ARG A 22 -1.267 -17.744 4.149 1.00 0.00 N ATOM 330 CA ARG A 22 -1.630 -18.693 3.112 1.00 0.00 C ATOM 331 C ARG A 22 -2.958 -18.320 2.462 1.00 0.00 C ATOM 332 O ARG A 22 -3.319 -18.855 1.415 1.00 0.00 O ATOM 333 CB ARG A 22 -1.721 -20.090 3.715 1.00 0.00 C ATOM 334 CG ARG A 22 -0.474 -20.924 3.501 1.00 0.00 C ATOM 335 CD ARG A 22 -0.779 -22.194 2.724 1.00 0.00 C ATOM 336 NE ARG A 22 0.435 -22.869 2.276 1.00 0.00 N ATOM 337 CZ ARG A 22 0.801 -24.078 2.690 1.00 0.00 C ATOM 338 NH1 ARG A 22 0.049 -24.739 3.561 1.00 0.00 N ATOM 339 NH2 ARG A 22 1.918 -24.628 2.233 1.00 0.00 N ATOM 0 H ARG A 22 -1.723 -17.914 5.046 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.861 -18.672 2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.911 -20.003 4.785 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.575 -20.610 3.280 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.270 -20.337 2.962 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.038 -21.183 4.466 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.359 -22.871 3.351 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.397 -21.950 1.860 1.00 0.00 H new ATOM 0 HE ARG A 22 1.036 -22.386 1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.811 -24.319 3.914 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.331 -25.667 3.878 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.498 -24.123 1.563 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.197 -25.556 2.552 1.00 0.00 H new ATOM 353 N ASN A 23 -3.680 -17.401 3.091 1.00 0.00 N ATOM 354 CA ASN A 23 -4.971 -16.961 2.574 1.00 0.00 C ATOM 355 C ASN A 23 -4.998 -15.448 2.387 1.00 0.00 C ATOM 356 O ASN A 23 -5.745 -14.743 3.065 1.00 0.00 O ATOM 357 CB ASN A 23 -6.095 -17.391 3.519 1.00 0.00 C ATOM 358 CG ASN A 23 -7.388 -17.681 2.782 1.00 0.00 C ATOM 359 OD1 ASN A 23 -7.376 -18.136 1.640 1.00 0.00 O ATOM 360 ND2 ASN A 23 -8.513 -17.422 3.439 1.00 0.00 N ATOM 0 H ASN A 23 -3.395 -16.946 3.958 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.123 -17.430 1.602 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.785 -18.280 4.068 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.267 -16.606 4.255 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.415 -17.601 2.997 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.475 -17.045 4.386 1.00 0.00 H new ATOM 367 N CYS A 24 -4.181 -14.956 1.463 1.00 0.00 N ATOM 368 CA CYS A 24 -4.113 -13.526 1.188 1.00 0.00 C ATOM 369 C CYS A 24 -4.324 -13.243 -0.296 1.00 0.00 C ATOM 370 O CYS A 24 -3.392 -13.340 -1.097 1.00 0.00 O ATOM 371 CB CYS A 24 -2.765 -12.960 1.641 1.00 0.00 C ATOM 372 SG CYS A 24 -2.853 -11.272 2.322 1.00 0.00 S ATOM 0 H CYS A 24 -3.557 -15.526 0.892 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.911 -13.038 1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.341 -13.622 2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.080 -12.962 0.793 1.00 0.00 H new ATOM 377 N LYS A 25 -5.553 -12.883 -0.658 1.00 0.00 N ATOM 378 CA LYS A 25 -5.884 -12.577 -2.044 1.00 0.00 C ATOM 379 C LYS A 25 -5.007 -11.441 -2.562 1.00 0.00 C ATOM 380 O LYS A 25 -5.204 -10.278 -2.208 1.00 0.00 O ATOM 381 CB LYS A 25 -7.359 -12.196 -2.166 1.00 0.00 C ATOM 382 CG LYS A 25 -8.311 -13.326 -1.813 1.00 0.00 C ATOM 383 CD LYS A 25 -8.454 -13.482 -0.307 1.00 0.00 C ATOM 384 CE LYS A 25 -8.673 -14.933 0.084 1.00 0.00 C ATOM 385 NZ LYS A 25 -10.088 -15.353 -0.108 1.00 0.00 N ATOM 0 H LYS A 25 -6.335 -12.797 -0.009 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.699 -13.466 -2.647 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.561 -11.345 -1.515 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.558 -11.870 -3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.288 -13.131 -2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.947 -14.259 -2.244 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.559 -13.102 0.186 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.291 -12.879 0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.021 -15.572 -0.512 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.391 -15.074 1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.195 -16.349 0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.709 -14.761 0.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.350 -15.243 -1.108 1.00 0.00 H new ATOM 399 N PRO A 26 -4.024 -11.769 -3.413 1.00 0.00 N ATOM 400 CA PRO A 26 -3.106 -10.782 -3.983 1.00 0.00 C ATOM 401 C PRO A 26 -3.824 -9.530 -4.477 1.00 0.00 C ATOM 402 O PRO A 26 -4.175 -9.426 -5.652 1.00 0.00 O ATOM 403 CB PRO A 26 -2.477 -11.535 -5.154 1.00 0.00 C ATOM 404 CG PRO A 26 -2.498 -12.964 -4.731 1.00 0.00 C ATOM 405 CD PRO A 26 -3.728 -13.138 -3.879 1.00 0.00 C ATOM 0 HA PRO A 26 -2.387 -10.419 -3.249 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -3.043 -11.384 -6.073 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.460 -11.193 -5.346 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.529 -13.625 -5.597 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.598 -13.216 -4.170 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.557 -13.555 -4.452 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.545 -13.815 -3.044 1.00 0.00 H new ATOM 413 N MET A 27 -4.034 -8.577 -3.571 1.00 0.00 N ATOM 414 CA MET A 27 -4.705 -7.329 -3.919 1.00 0.00 C ATOM 415 C MET A 27 -3.691 -6.200 -4.081 1.00 0.00 C ATOM 416 O MET A 27 -3.279 -5.579 -3.103 1.00 0.00 O ATOM 417 CB MET A 27 -5.731 -6.961 -2.847 1.00 0.00 C ATOM 418 CG MET A 27 -7.013 -6.369 -3.411 1.00 0.00 C ATOM 419 SD MET A 27 -7.982 -7.570 -4.342 1.00 0.00 S ATOM 420 CE MET A 27 -9.129 -6.492 -5.197 1.00 0.00 C ATOM 0 H MET A 27 -3.750 -8.646 -2.594 1.00 0.00 H new ATOM 0 HA MET A 27 -5.221 -7.472 -4.868 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.976 -7.852 -2.269 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.283 -6.246 -2.157 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.617 -5.976 -2.593 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.766 -5.527 -4.058 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.049 -7.036 -5.411 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.355 -5.630 -4.569 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.682 -6.153 -6.131 1.00 0.00 H new ATOM 430 N ALA A 28 -3.293 -5.946 -5.324 1.00 0.00 N ATOM 431 CA ALA A 28 -2.327 -4.897 -5.617 1.00 0.00 C ATOM 432 C ALA A 28 -2.898 -3.516 -5.315 1.00 0.00 C ATOM 433 O ALA A 28 -3.991 -3.393 -4.765 1.00 0.00 O ATOM 434 CB ALA A 28 -1.888 -4.977 -7.072 1.00 0.00 C ATOM 0 H ALA A 28 -3.626 -6.454 -6.144 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.461 -5.050 -4.974 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.166 -4.187 -7.278 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.428 -5.947 -7.261 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.755 -4.854 -7.721 1.00 0.00 H new ATOM 440 N TRP A 29 -2.154 -2.485 -5.691 1.00 0.00 N ATOM 441 CA TRP A 29 -2.575 -1.114 -5.473 1.00 0.00 C ATOM 442 C TRP A 29 -3.272 -0.957 -4.128 1.00 0.00 C ATOM 443 O TRP A 29 -4.491 -0.811 -4.057 1.00 0.00 O ATOM 444 CB TRP A 29 -3.497 -0.676 -6.606 1.00 0.00 C ATOM 445 CG TRP A 29 -3.008 -1.098 -7.956 1.00 0.00 C ATOM 446 CD1 TRP A 29 -3.685 -1.838 -8.883 1.00 0.00 C ATOM 447 CD2 TRP A 29 -1.728 -0.811 -8.529 1.00 0.00 C ATOM 448 NE1 TRP A 29 -2.904 -2.023 -9.999 1.00 0.00 N ATOM 449 CE2 TRP A 29 -1.699 -1.401 -9.805 1.00 0.00 C ATOM 450 CE3 TRP A 29 -0.604 -0.108 -8.084 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -0.589 -1.310 -10.643 1.00 0.00 C ATOM 452 CZ3 TRP A 29 0.496 -0.018 -8.915 1.00 0.00 C ATOM 453 CH2 TRP A 29 0.497 -0.615 -10.183 1.00 0.00 C ATOM 0 H TRP A 29 -1.249 -2.577 -6.152 1.00 0.00 H new ATOM 0 HA TRP A 29 -1.690 -0.478 -5.461 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.491 -1.092 -6.440 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -3.598 0.409 -6.585 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -4.687 -2.221 -8.758 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -3.177 -2.539 -10.835 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -0.596 0.356 -7.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -0.586 -1.771 -11.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 1.370 0.522 -8.582 1.00 0.00 H new ATOM 0 HH2 TRP A 29 1.372 -0.525 -10.810 1.00 0.00 H new ATOM 464 N THR A 30 -2.482 -0.989 -3.059 1.00 0.00 N ATOM 465 CA THR A 30 -3.010 -0.849 -1.708 1.00 0.00 C ATOM 466 C THR A 30 -1.922 -1.101 -0.671 1.00 0.00 C ATOM 467 O THR A 30 -1.031 -1.925 -0.879 1.00 0.00 O ATOM 468 CB THR A 30 -4.173 -1.820 -1.493 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.258 -2.203 -0.131 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.056 -3.081 -2.319 1.00 0.00 C ATOM 0 H THR A 30 -1.470 -1.111 -3.104 1.00 0.00 H new ATOM 0 HA THR A 30 -3.371 0.173 -1.587 1.00 0.00 H new ATOM 0 HB THR A 30 -5.066 -1.280 -1.808 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.540 -3.140 -0.072 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.911 -3.727 -2.120 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.035 -2.822 -3.378 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.137 -3.605 -2.055 1.00 0.00 H new ATOM 478 N TYR A 31 -2.002 -0.388 0.447 1.00 0.00 N ATOM 479 CA TYR A 31 -1.023 -0.532 1.518 1.00 0.00 C ATOM 480 C TYR A 31 -1.704 -0.510 2.882 1.00 0.00 C ATOM 481 O TYR A 31 -2.708 0.179 3.074 1.00 0.00 O ATOM 482 CB TYR A 31 0.018 0.583 1.441 1.00 0.00 C ATOM 483 CG TYR A 31 -0.514 1.937 1.855 1.00 0.00 C ATOM 484 CD1 TYR A 31 -1.355 2.659 1.018 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.176 2.491 3.083 1.00 0.00 C ATOM 486 CE1 TYR A 31 -1.845 3.895 1.393 1.00 0.00 C ATOM 487 CE2 TYR A 31 -0.664 3.726 3.466 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.496 4.425 2.617 1.00 0.00 C ATOM 489 OH TYR A 31 -1.982 5.655 2.995 1.00 0.00 O ATOM 0 H TYR A 31 -2.735 0.296 0.635 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.525 -1.494 1.393 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.864 0.324 2.078 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.395 0.647 0.420 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.630 2.247 0.058 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.478 1.948 3.749 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.498 4.443 0.731 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.395 4.142 4.426 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.641 5.882 3.885 1.00 0.00 H new ATOM 499 N CYS A 32 -1.154 -1.265 3.827 1.00 0.00 N ATOM 500 CA CYS A 32 -1.710 -1.327 5.172 1.00 0.00 C ATOM 501 C CYS A 32 -0.793 -0.632 6.173 1.00 0.00 C ATOM 502 O CYS A 32 0.238 -0.072 5.800 1.00 0.00 O ATOM 503 CB CYS A 32 -1.931 -2.781 5.591 1.00 0.00 C ATOM 504 SG CYS A 32 -3.323 -3.020 6.745 1.00 0.00 S ATOM 0 H CYS A 32 -0.325 -1.842 3.686 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.669 -0.809 5.164 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.105 -3.382 4.699 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.019 -3.157 6.056 1.00 0.00 H new ATOM 509 N GLU A 33 -1.172 -0.673 7.445 1.00 0.00 N ATOM 510 CA GLU A 33 -0.383 -0.045 8.498 1.00 0.00 C ATOM 511 C GLU A 33 0.824 -0.906 8.861 1.00 0.00 C ATOM 512 O GLU A 33 1.663 -0.507 9.668 1.00 0.00 O ATOM 513 CB GLU A 33 -1.246 0.191 9.739 1.00 0.00 C ATOM 514 CG GLU A 33 -1.582 1.654 9.978 1.00 0.00 C ATOM 515 CD GLU A 33 -2.237 1.891 11.323 1.00 0.00 C ATOM 516 OE1 GLU A 33 -1.565 1.684 12.356 1.00 0.00 O ATOM 517 OE2 GLU A 33 -3.421 2.286 11.346 1.00 0.00 O ATOM 0 H GLU A 33 -2.021 -1.135 7.772 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.024 0.914 8.125 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.173 -0.374 9.640 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.726 -0.201 10.613 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.670 2.247 9.913 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.247 2.004 9.188 1.00 0.00 H new ATOM 524 N ASN A 34 0.904 -2.089 8.261 1.00 0.00 N ATOM 525 CA ASN A 34 2.009 -3.004 8.523 1.00 0.00 C ATOM 526 C ASN A 34 2.897 -3.152 7.294 1.00 0.00 C ATOM 527 O ASN A 34 2.460 -3.640 6.252 1.00 0.00 O ATOM 528 CB ASN A 34 1.473 -4.372 8.946 1.00 0.00 C ATOM 529 CG ASN A 34 2.305 -5.009 10.040 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.398 -5.519 9.786 1.00 0.00 O ATOM 531 ND2 ASN A 34 1.794 -4.983 11.265 1.00 0.00 N ATOM 0 H ASN A 34 0.218 -2.436 7.591 1.00 0.00 H new ATOM 0 HA ASN A 34 2.608 -2.588 9.333 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.445 -4.265 9.292 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.450 -5.033 8.080 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.310 -5.396 12.042 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.885 -4.550 11.429 1.00 0.00 H new ATOM 538 N ARG A 35 4.149 -2.728 7.424 1.00 0.00 N ATOM 539 CA ARG A 35 5.105 -2.814 6.328 1.00 0.00 C ATOM 540 C ARG A 35 5.616 -4.240 6.166 1.00 0.00 C ATOM 541 O ARG A 35 6.603 -4.484 5.472 1.00 0.00 O ATOM 542 CB ARG A 35 6.278 -1.862 6.569 1.00 0.00 C ATOM 543 CG ARG A 35 6.471 -0.845 5.459 1.00 0.00 C ATOM 544 CD ARG A 35 7.929 -0.750 5.036 1.00 0.00 C ATOM 545 NE ARG A 35 8.801 -0.403 6.156 1.00 0.00 N ATOM 546 CZ ARG A 35 8.586 0.628 6.966 1.00 0.00 C ATOM 547 NH1 ARG A 35 7.533 1.412 6.779 1.00 0.00 N ATOM 548 NH2 ARG A 35 9.426 0.877 7.963 1.00 0.00 N ATOM 0 H ARG A 35 4.526 -2.320 8.280 1.00 0.00 H new ATOM 0 HA ARG A 35 4.595 -2.523 5.410 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.120 -1.335 7.510 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.192 -2.445 6.679 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.859 -1.122 4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.124 0.132 5.795 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.246 -1.702 4.611 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.031 -0.001 4.251 1.00 0.00 H new ATOM 0 HE ARG A 35 9.621 -0.985 6.326 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.887 1.224 6.013 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.369 2.203 7.402 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.238 0.277 8.108 1.00 0.00 H new ATOM 0 HH22 ARG A 35 9.260 1.669 8.584 1.00 0.00 H new ATOM 562 N ASN A 36 4.935 -5.181 6.814 1.00 0.00 N ATOM 563 CA ASN A 36 5.313 -6.586 6.749 1.00 0.00 C ATOM 564 C ASN A 36 4.085 -7.457 6.522 1.00 0.00 C ATOM 565 O ASN A 36 4.154 -8.683 6.610 1.00 0.00 O ATOM 566 CB ASN A 36 6.017 -6.997 8.042 1.00 0.00 C ATOM 567 CG ASN A 36 7.039 -8.092 7.823 1.00 0.00 C ATOM 568 OD1 ASN A 36 7.991 -8.231 8.592 1.00 0.00 O ATOM 569 ND2 ASN A 36 6.851 -8.880 6.771 1.00 0.00 N ATOM 0 H ASN A 36 4.116 -4.993 7.392 1.00 0.00 H new ATOM 0 HA ASN A 36 5.997 -6.726 5.912 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.509 -6.127 8.476 1.00 0.00 H new ATOM 0 HB3 ASN A 36 5.274 -7.337 8.764 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.509 -9.635 6.575 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.049 -8.731 6.159 1.00 0.00 H new ATOM 576 N GLN A 37 2.962 -6.809 6.237 1.00 0.00 N ATOM 577 CA GLN A 37 1.708 -7.511 6.002 1.00 0.00 C ATOM 578 C GLN A 37 1.214 -7.286 4.576 1.00 0.00 C ATOM 579 O GLN A 37 1.450 -6.233 3.985 1.00 0.00 O ATOM 580 CB GLN A 37 0.655 -7.037 7.004 1.00 0.00 C ATOM 581 CG GLN A 37 -0.078 -8.171 7.700 1.00 0.00 C ATOM 582 CD GLN A 37 -0.650 -7.759 9.042 1.00 0.00 C ATOM 583 OE1 GLN A 37 -0.120 -6.867 9.708 1.00 0.00 O ATOM 584 NE2 GLN A 37 -1.735 -8.406 9.448 1.00 0.00 N ATOM 0 H GLN A 37 2.895 -5.794 6.163 1.00 0.00 H new ATOM 0 HA GLN A 37 1.880 -8.579 6.136 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.137 -6.412 7.756 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.071 -6.410 6.486 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.885 -8.525 7.058 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.606 -9.008 7.842 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.141 -9.138 8.865 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.163 -8.172 10.343 1.00 0.00 H new ATOM 593 N LYS A 38 0.526 -8.284 4.030 1.00 0.00 N ATOM 594 CA LYS A 38 -0.004 -8.200 2.678 1.00 0.00 C ATOM 595 C LYS A 38 -1.487 -7.845 2.694 1.00 0.00 C ATOM 596 O LYS A 38 -2.185 -8.102 3.675 1.00 0.00 O ATOM 597 CB LYS A 38 0.205 -9.528 1.952 1.00 0.00 C ATOM 598 CG LYS A 38 1.031 -10.529 2.742 1.00 0.00 C ATOM 599 CD LYS A 38 0.289 -11.844 2.924 1.00 0.00 C ATOM 600 CE LYS A 38 1.097 -13.017 2.393 1.00 0.00 C ATOM 601 NZ LYS A 38 0.224 -14.072 1.804 1.00 0.00 N ATOM 0 H LYS A 38 0.323 -9.162 4.507 1.00 0.00 H new ATOM 0 HA LYS A 38 0.532 -7.411 2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.767 -9.967 1.729 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.696 -9.338 0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.974 -10.711 2.227 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.276 -10.110 3.718 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.073 -11.998 3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.669 -11.797 2.407 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.798 -12.662 1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.689 -13.446 3.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.699 -14.995 1.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.677 -14.106 2.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.040 -13.852 0.804 1.00 0.00 H new ATOM 615 N CYS A 39 -1.965 -7.256 1.601 1.00 0.00 N ATOM 616 CA CYS A 39 -3.367 -6.873 1.496 1.00 0.00 C ATOM 617 C CYS A 39 -4.113 -7.805 0.551 1.00 0.00 C ATOM 618 O CYS A 39 -3.970 -7.722 -0.671 1.00 0.00 O ATOM 619 CB CYS A 39 -3.492 -5.432 1.013 1.00 0.00 C ATOM 620 SG CYS A 39 -5.207 -4.839 0.870 1.00 0.00 S ATOM 0 H CYS A 39 -1.403 -7.035 0.779 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.814 -6.953 2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.951 -4.782 1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.006 -5.343 0.041 1.00 0.00 H new ATOM 625 N CYS A 40 -4.901 -8.698 1.129 1.00 0.00 N ATOM 626 CA CYS A 40 -5.667 -9.660 0.360 1.00 0.00 C ATOM 627 C CYS A 40 -7.125 -9.228 0.227 1.00 0.00 C ATOM 628 O CYS A 40 -7.654 -8.523 1.085 1.00 0.00 O ATOM 629 CB CYS A 40 -5.588 -11.023 1.035 1.00 0.00 C ATOM 630 SG CYS A 40 -4.829 -10.992 2.691 1.00 0.00 S ATOM 0 H CYS A 40 -5.026 -8.775 2.138 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.243 -9.718 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.594 -11.435 1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.017 -11.699 0.398 1.00 0.00 H new ATOM 635 N GLU A 41 -7.765 -9.661 -0.854 1.00 0.00 N ATOM 636 CA GLU A 41 -9.163 -9.326 -1.101 1.00 0.00 C ATOM 637 C GLU A 41 -9.980 -9.418 0.183 1.00 0.00 C ATOM 638 O GLU A 41 -10.626 -8.449 0.589 1.00 0.00 O ATOM 639 CB GLU A 41 -9.752 -10.262 -2.160 1.00 0.00 C ATOM 640 CG GLU A 41 -10.440 -9.534 -3.301 1.00 0.00 C ATOM 641 CD GLU A 41 -11.015 -8.196 -2.879 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.131 -8.181 -2.315 1.00 0.00 O ATOM 643 OE2 GLU A 41 -10.352 -7.165 -3.112 1.00 0.00 O ATOM 0 H GLU A 41 -7.338 -10.245 -1.573 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.206 -8.300 -1.465 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.955 -10.885 -2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.468 -10.931 -1.683 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.727 -9.379 -4.110 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.240 -10.160 -3.696 1.00 0.00 H new ATOM 650 N TYR A 42 -9.947 -10.584 0.819 1.00 0.00 N ATOM 651 CA TYR A 42 -10.684 -10.803 2.057 1.00 0.00 C ATOM 652 C TYR A 42 -9.782 -11.405 3.129 1.00 0.00 C ATOM 653 O TYR A 42 -8.906 -12.222 2.776 1.00 0.00 O ATOM 654 CB TYR A 42 -11.880 -11.722 1.807 1.00 0.00 C ATOM 655 CG TYR A 42 -12.440 -12.345 3.066 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.146 -11.582 3.988 1.00 0.00 C ATOM 657 CD2 TYR A 42 -12.267 -13.699 3.331 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.660 -12.148 5.138 1.00 0.00 C ATOM 659 CE2 TYR A 42 -12.778 -14.272 4.480 1.00 0.00 C ATOM 660 CZ TYR A 42 -13.474 -13.493 5.379 1.00 0.00 C ATOM 661 OH TYR A 42 -13.986 -14.061 6.523 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.960 -11.054 4.316 1.00 0.00 O ATOM 0 H TYR A 42 -9.416 -11.393 0.496 1.00 0.00 H new ATOM 0 HA TYR A 42 -11.044 -9.837 2.411 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.667 -11.153 1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.581 -12.515 1.122 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.295 -10.529 3.802 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.724 -14.313 2.627 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.205 -11.540 5.845 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.633 -15.325 4.672 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.768 -15.016 6.540 1.00 0.00 H new