USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=10 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= -0.0508 X(o=-0.051,f=-0.47) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -3.09! K(o=-3.1!,f=-0.33) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0844 USER MOD Single : A 19 LYS NZ :NH3+ -174:sc= -0.553 (180deg=-0.642) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.803 (180deg=-1.53!) USER MOD Single : A 27 MET CE :methyl 172:sc= -8.4! (180deg=-8.53!) USER MOD Single : A 30 THR OG1 : rot -112:sc= -2.81! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.014 K(o=0.014,f=-3.2!) USER MOD Single : A 36 ASN : amide:sc= -0.163 X(o=-0.16,f=-0.017) USER MOD Single : A 37 GLN : amide:sc= -2.21! X(o=-2.2!,f=-1.9) USER MOD Single : A 38 LYS NZ :NH3+ -147:sc= 0.0918 (180deg=-0.027) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N GLN A 7 -3.120 2.219 -2.429 1.00 0.00 N ATOM 112 CA GLN A 7 -4.248 2.793 -1.704 1.00 0.00 C ATOM 113 C GLN A 7 -4.476 2.059 -0.387 1.00 0.00 C ATOM 114 O GLN A 7 -4.485 0.828 -0.345 1.00 0.00 O ATOM 115 CB GLN A 7 -5.515 2.733 -2.559 1.00 0.00 C ATOM 116 CG GLN A 7 -5.680 3.924 -3.490 1.00 0.00 C ATOM 117 CD GLN A 7 -6.759 4.882 -3.026 1.00 0.00 C ATOM 118 OE1 GLN A 7 -7.838 4.463 -2.608 1.00 0.00 O ATOM 119 NE2 GLN A 7 -6.474 6.176 -3.100 1.00 0.00 N ATOM 0 HA GLN A 7 -4.015 3.835 -1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.500 1.819 -3.152 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.383 2.673 -1.903 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.732 4.458 -3.563 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.922 3.567 -4.491 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.566 6.479 -3.453 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.163 6.868 -2.804 1.00 0.00 H new ATOM 128 N ALA A 8 -4.658 2.820 0.688 1.00 0.00 N ATOM 129 CA ALA A 8 -4.886 2.238 2.004 1.00 0.00 C ATOM 130 C ALA A 8 -5.703 0.955 1.901 1.00 0.00 C ATOM 131 O ALA A 8 -6.786 0.944 1.314 1.00 0.00 O ATOM 132 CB ALA A 8 -5.585 3.237 2.913 1.00 0.00 C ATOM 0 H ALA A 8 -4.652 3.840 0.673 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.916 1.990 2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.748 2.786 3.892 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.964 4.126 3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.545 3.515 2.478 1.00 0.00 H new ATOM 138 N CYS A 9 -5.180 -0.123 2.473 1.00 0.00 N ATOM 139 CA CYS A 9 -5.864 -1.409 2.442 1.00 0.00 C ATOM 140 C CYS A 9 -7.335 -1.248 2.807 1.00 0.00 C ATOM 141 O CYS A 9 -8.179 -2.044 2.393 1.00 0.00 O ATOM 142 CB CYS A 9 -5.193 -2.389 3.404 1.00 0.00 C ATOM 143 SG CYS A 9 -5.561 -4.138 3.053 1.00 0.00 S ATOM 0 H CYS A 9 -4.286 -0.132 2.963 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.799 -1.804 1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.114 -2.240 3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.510 -2.158 4.421 1.00 0.00 H new ATOM 148 N TRP A 10 -7.636 -0.214 3.585 1.00 0.00 N ATOM 149 CA TRP A 10 -9.004 0.055 4.002 1.00 0.00 C ATOM 150 C TRP A 10 -9.753 0.829 2.926 1.00 0.00 C ATOM 151 O TRP A 10 -10.879 0.486 2.565 1.00 0.00 O ATOM 152 CB TRP A 10 -9.008 0.848 5.309 1.00 0.00 C ATOM 153 CG TRP A 10 -7.691 1.480 5.624 1.00 0.00 C ATOM 154 CD1 TRP A 10 -6.558 0.867 6.079 1.00 0.00 C ATOM 155 CD2 TRP A 10 -7.380 2.861 5.501 1.00 0.00 C ATOM 156 NE1 TRP A 10 -5.558 1.797 6.246 1.00 0.00 N ATOM 157 CE2 TRP A 10 -6.043 3.032 5.896 1.00 0.00 C ATOM 158 CE3 TRP A 10 -8.114 3.965 5.093 1.00 0.00 C ATOM 159 CZ2 TRP A 10 -5.423 4.281 5.891 1.00 0.00 C ATOM 160 CZ3 TRP A 10 -7.507 5.205 5.087 1.00 0.00 C ATOM 161 CH2 TRP A 10 -6.171 5.355 5.484 1.00 0.00 C ATOM 0 H TRP A 10 -6.949 0.451 3.939 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.508 -0.899 4.159 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.771 1.625 5.252 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.289 0.185 6.127 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -6.462 -0.190 6.278 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.613 1.601 6.575 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.143 3.856 4.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.394 4.398 6.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.069 6.072 4.772 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.722 6.337 5.469 1.00 0.00 H new ATOM 172 N SER A 11 -9.117 1.881 2.416 1.00 0.00 N ATOM 173 CA SER A 11 -9.718 2.711 1.380 1.00 0.00 C ATOM 174 C SER A 11 -10.110 1.869 0.169 1.00 0.00 C ATOM 175 O SER A 11 -10.880 2.309 -0.683 1.00 0.00 O ATOM 176 CB SER A 11 -8.747 3.815 0.955 1.00 0.00 C ATOM 177 OG SER A 11 -9.138 5.069 1.486 1.00 0.00 O ATOM 0 H SER A 11 -8.185 2.177 2.705 1.00 0.00 H new ATOM 0 HA SER A 11 -10.619 3.167 1.791 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.741 3.570 1.295 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.710 3.873 -0.133 1.00 0.00 H new ATOM 0 HG SER A 11 -8.501 5.758 1.202 1.00 0.00 H new ATOM 183 N HIS A 12 -9.572 0.656 0.102 1.00 0.00 N ATOM 184 CA HIS A 12 -9.863 -0.250 -1.003 1.00 0.00 C ATOM 185 C HIS A 12 -10.841 -1.338 -0.570 1.00 0.00 C ATOM 186 O HIS A 12 -11.245 -2.179 -1.374 1.00 0.00 O ATOM 187 CB HIS A 12 -8.573 -0.884 -1.526 1.00 0.00 C ATOM 188 CG HIS A 12 -8.293 -0.573 -2.963 1.00 0.00 C ATOM 189 ND1 HIS A 12 -8.740 -1.361 -4.004 1.00 0.00 N ATOM 190 CD2 HIS A 12 -7.607 0.445 -3.533 1.00 0.00 C ATOM 191 CE1 HIS A 12 -8.338 -0.840 -5.149 1.00 0.00 C ATOM 192 NE2 HIS A 12 -7.651 0.255 -4.892 1.00 0.00 N ATOM 0 H HIS A 12 -8.932 0.277 0.800 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.323 0.329 -1.804 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.736 -0.539 -0.918 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.633 -1.965 -1.402 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.116 1.256 -3.015 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.538 -1.243 -6.131 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.222 0.863 -5.590 1.00 0.00 H new ATOM 201 N SER A 13 -11.213 -1.317 0.705 1.00 0.00 N ATOM 202 CA SER A 13 -12.143 -2.303 1.245 1.00 0.00 C ATOM 203 C SER A 13 -11.529 -3.700 1.219 1.00 0.00 C ATOM 204 O SER A 13 -12.080 -4.619 0.614 1.00 0.00 O ATOM 205 CB SER A 13 -13.449 -2.292 0.450 1.00 0.00 C ATOM 206 OG SER A 13 -13.736 -0.995 -0.044 1.00 0.00 O ATOM 0 H SER A 13 -10.886 -0.629 1.383 1.00 0.00 H new ATOM 0 HA SER A 13 -12.355 -2.038 2.281 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.378 -2.993 -0.381 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.267 -2.632 1.085 1.00 0.00 H new ATOM 0 HG SER A 13 -14.575 -1.016 -0.550 1.00 0.00 H new ATOM 212 N GLY A 14 -10.385 -3.849 1.879 1.00 0.00 N ATOM 213 CA GLY A 14 -9.713 -5.134 1.918 1.00 0.00 C ATOM 214 C GLY A 14 -9.258 -5.507 3.315 1.00 0.00 C ATOM 215 O GLY A 14 -9.794 -5.010 4.305 1.00 0.00 O ATOM 0 H GLY A 14 -9.911 -3.102 2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.386 -5.904 1.540 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.850 -5.110 1.252 1.00 0.00 H new ATOM 219 N VAL A 15 -8.263 -6.388 3.395 1.00 0.00 N ATOM 220 CA VAL A 15 -7.736 -6.827 4.682 1.00 0.00 C ATOM 221 C VAL A 15 -6.214 -6.932 4.648 1.00 0.00 C ATOM 222 O VAL A 15 -5.589 -6.708 3.612 1.00 0.00 O ATOM 223 CB VAL A 15 -8.322 -8.191 5.091 1.00 0.00 C ATOM 224 CG1 VAL A 15 -7.874 -8.567 6.496 1.00 0.00 C ATOM 225 CG2 VAL A 15 -9.839 -8.172 4.995 1.00 0.00 C ATOM 0 H VAL A 15 -7.808 -6.810 2.586 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.029 -6.076 5.416 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.947 -8.947 4.401 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.298 -9.534 6.767 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -6.786 -8.627 6.527 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.216 -7.810 7.202 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.234 -9.145 5.288 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.236 -7.404 5.659 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.136 -7.954 3.969 1.00 0.00 H new ATOM 235 N CYS A 16 -5.628 -7.276 5.791 1.00 0.00 N ATOM 236 CA CYS A 16 -4.181 -7.415 5.901 1.00 0.00 C ATOM 237 C CYS A 16 -3.822 -8.639 6.737 1.00 0.00 C ATOM 238 O CYS A 16 -4.160 -8.716 7.918 1.00 0.00 O ATOM 239 CB CYS A 16 -3.572 -6.159 6.525 1.00 0.00 C ATOM 240 SG CYS A 16 -3.726 -4.666 5.493 1.00 0.00 S ATOM 0 H CYS A 16 -6.135 -7.464 6.656 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.773 -7.545 4.899 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.052 -5.974 7.486 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.516 -6.341 6.726 1.00 0.00 H new ATOM 245 N ARG A 17 -3.136 -9.592 6.117 1.00 0.00 N ATOM 246 CA ARG A 17 -2.735 -10.813 6.805 1.00 0.00 C ATOM 247 C ARG A 17 -1.216 -10.925 6.879 1.00 0.00 C ATOM 248 O ARG A 17 -0.495 -10.013 6.475 1.00 0.00 O ATOM 249 CB ARG A 17 -3.314 -12.038 6.095 1.00 0.00 C ATOM 250 CG ARG A 17 -4.071 -11.699 4.821 1.00 0.00 C ATOM 251 CD ARG A 17 -5.518 -12.155 4.896 1.00 0.00 C ATOM 252 NE ARG A 17 -6.096 -12.359 3.570 1.00 0.00 N ATOM 253 CZ ARG A 17 -6.831 -13.418 3.244 1.00 0.00 C ATOM 254 NH1 ARG A 17 -7.076 -14.363 4.143 1.00 0.00 N ATOM 255 NH2 ARG A 17 -7.324 -13.531 2.018 1.00 0.00 N ATOM 0 H ARG A 17 -2.846 -9.543 5.140 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.127 -10.771 7.821 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.503 -12.726 5.854 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.984 -12.561 6.778 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.036 -10.623 4.651 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.583 -12.173 3.969 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.577 -13.083 5.464 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.105 -11.413 5.437 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.927 -11.651 2.856 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.700 -14.278 5.087 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.640 -15.174 3.890 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.139 -12.806 1.325 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.888 -14.343 1.768 1.00 0.00 H new ATOM 269 N ASP A 18 -0.738 -12.051 7.395 1.00 0.00 N ATOM 270 CA ASP A 18 0.694 -12.287 7.520 1.00 0.00 C ATOM 271 C ASP A 18 1.362 -12.281 6.151 1.00 0.00 C ATOM 272 O ASP A 18 0.845 -12.853 5.193 1.00 0.00 O ATOM 273 CB ASP A 18 0.953 -13.621 8.221 1.00 0.00 C ATOM 274 CG ASP A 18 1.590 -13.443 9.587 1.00 0.00 C ATOM 275 OD1 ASP A 18 2.694 -12.861 9.655 1.00 0.00 O ATOM 276 OD2 ASP A 18 0.986 -13.885 10.585 1.00 0.00 O ATOM 0 H ASP A 18 -1.322 -12.815 7.734 1.00 0.00 H new ATOM 0 HA ASP A 18 1.121 -11.483 8.119 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.012 -14.160 8.330 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.602 -14.236 7.598 1.00 0.00 H new ATOM 281 N LYS A 19 2.512 -11.626 6.071 1.00 0.00 N ATOM 282 CA LYS A 19 3.259 -11.539 4.823 1.00 0.00 C ATOM 283 C LYS A 19 3.494 -12.926 4.233 1.00 0.00 C ATOM 284 O LYS A 19 3.831 -13.064 3.056 1.00 0.00 O ATOM 285 CB LYS A 19 4.597 -10.836 5.053 1.00 0.00 C ATOM 286 CG LYS A 19 5.787 -11.778 5.052 1.00 0.00 C ATOM 287 CD LYS A 19 6.388 -11.911 3.663 1.00 0.00 C ATOM 288 CE LYS A 19 7.736 -12.612 3.703 1.00 0.00 C ATOM 289 NZ LYS A 19 8.305 -12.641 5.079 1.00 0.00 N ATOM 0 H LYS A 19 2.949 -11.146 6.858 1.00 0.00 H new ATOM 0 HA LYS A 19 2.669 -10.957 4.115 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.740 -10.083 4.278 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.562 -10.309 6.007 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.545 -11.410 5.744 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.477 -12.759 5.411 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.705 -12.469 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.504 -10.922 3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.626 -13.632 3.334 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.430 -12.104 3.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.267 -13.035 5.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.339 -11.674 5.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.707 -13.234 5.689 1.00 0.00 H new ATOM 303 N SER A 20 3.314 -13.952 5.058 1.00 0.00 N ATOM 304 CA SER A 20 3.507 -15.330 4.621 1.00 0.00 C ATOM 305 C SER A 20 2.195 -16.106 4.683 1.00 0.00 C ATOM 306 O SER A 20 2.190 -17.337 4.725 1.00 0.00 O ATOM 307 CB SER A 20 4.558 -16.018 5.492 1.00 0.00 C ATOM 308 OG SER A 20 5.546 -16.648 4.696 1.00 0.00 O ATOM 0 H SER A 20 3.034 -13.855 6.034 1.00 0.00 H new ATOM 0 HA SER A 20 3.853 -15.314 3.588 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.028 -15.285 6.148 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.077 -16.757 6.133 1.00 0.00 H new ATOM 0 HG SER A 20 6.208 -17.079 5.276 1.00 0.00 H new ATOM 314 N GLU A 21 1.089 -15.376 4.694 1.00 0.00 N ATOM 315 CA GLU A 21 -0.229 -15.986 4.756 1.00 0.00 C ATOM 316 C GLU A 21 -0.429 -16.970 3.614 1.00 0.00 C ATOM 317 O GLU A 21 -0.452 -16.590 2.444 1.00 0.00 O ATOM 318 CB GLU A 21 -1.315 -14.914 4.710 1.00 0.00 C ATOM 319 CG GLU A 21 -2.591 -15.382 4.040 1.00 0.00 C ATOM 320 CD GLU A 21 -3.830 -15.062 4.853 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.810 -15.291 6.081 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.822 -14.584 4.263 1.00 0.00 O ATOM 0 H GLU A 21 1.080 -14.357 4.661 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.302 -16.529 5.698 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.543 -14.594 5.727 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.933 -14.042 4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.674 -14.914 3.059 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.537 -16.458 3.876 1.00 0.00 H new ATOM 329 N ARG A 22 -0.578 -18.236 3.970 1.00 0.00 N ATOM 330 CA ARG A 22 -0.783 -19.291 2.988 1.00 0.00 C ATOM 331 C ARG A 22 -2.148 -19.157 2.327 1.00 0.00 C ATOM 332 O ARG A 22 -2.490 -19.921 1.425 1.00 0.00 O ATOM 333 CB ARG A 22 -0.659 -20.656 3.660 1.00 0.00 C ATOM 334 CG ARG A 22 0.610 -21.404 3.287 1.00 0.00 C ATOM 335 CD ARG A 22 0.329 -22.871 3.010 1.00 0.00 C ATOM 336 NE ARG A 22 -0.050 -23.593 4.222 1.00 0.00 N ATOM 337 CZ ARG A 22 -0.953 -24.567 4.248 1.00 0.00 C ATOM 338 NH1 ARG A 22 -1.565 -24.938 3.132 1.00 0.00 N ATOM 339 NH2 ARG A 22 -1.244 -25.173 5.391 1.00 0.00 N ATOM 0 H ARG A 22 -0.561 -18.560 4.937 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.019 -19.199 2.217 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.688 -20.523 4.742 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.522 -21.264 3.390 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.058 -20.945 2.406 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.336 -21.318 4.096 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.470 -22.954 2.273 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.214 -23.334 2.574 1.00 0.00 H new ATOM 0 HE ARG A 22 0.404 -23.335 5.098 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.343 -24.475 2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.258 -25.686 3.155 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.774 -24.891 6.252 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.938 -25.921 5.410 1.00 0.00 H new ATOM 353 N ASN A 23 -2.925 -18.180 2.783 1.00 0.00 N ATOM 354 CA ASN A 23 -4.256 -17.947 2.237 1.00 0.00 C ATOM 355 C ASN A 23 -4.527 -16.455 2.079 1.00 0.00 C ATOM 356 O ASN A 23 -5.466 -15.919 2.667 1.00 0.00 O ATOM 357 CB ASN A 23 -5.318 -18.575 3.140 1.00 0.00 C ATOM 358 CG ASN A 23 -6.559 -18.991 2.374 1.00 0.00 C ATOM 359 OD1 ASN A 23 -6.880 -18.416 1.331 1.00 0.00 O ATOM 360 ND2 ASN A 23 -7.264 -19.993 2.884 1.00 0.00 N ATOM 0 H ASN A 23 -2.656 -17.538 3.528 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.303 -18.413 1.253 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.895 -19.446 3.641 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.596 -17.863 3.917 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.108 -20.316 2.410 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.962 -20.440 3.749 1.00 0.00 H new ATOM 367 N CYS A 24 -3.694 -15.788 1.284 1.00 0.00 N ATOM 368 CA CYS A 24 -3.849 -14.357 1.055 1.00 0.00 C ATOM 369 C CYS A 24 -4.030 -14.055 -0.428 1.00 0.00 C ATOM 370 O CYS A 24 -3.118 -14.257 -1.229 1.00 0.00 O ATOM 371 CB CYS A 24 -2.634 -13.597 1.590 1.00 0.00 C ATOM 372 SG CYS A 24 -2.781 -11.783 1.488 1.00 0.00 S ATOM 0 H CYS A 24 -2.909 -16.214 0.791 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.742 -14.029 1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.473 -13.879 2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.750 -13.910 1.034 1.00 0.00 H new ATOM 377 N LYS A 25 -5.209 -13.556 -0.783 1.00 0.00 N ATOM 378 CA LYS A 25 -5.503 -13.208 -2.168 1.00 0.00 C ATOM 379 C LYS A 25 -4.883 -11.858 -2.515 1.00 0.00 C ATOM 380 O LYS A 25 -5.438 -10.808 -2.194 1.00 0.00 O ATOM 381 CB LYS A 25 -7.015 -13.170 -2.398 1.00 0.00 C ATOM 382 CG LYS A 25 -7.796 -14.069 -1.453 1.00 0.00 C ATOM 383 CD LYS A 25 -9.158 -13.481 -1.127 1.00 0.00 C ATOM 384 CE LYS A 25 -10.218 -13.947 -2.111 1.00 0.00 C ATOM 385 NZ LYS A 25 -9.896 -15.284 -2.682 1.00 0.00 N ATOM 0 H LYS A 25 -5.975 -13.384 -0.132 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.071 -13.970 -2.817 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.366 -12.144 -2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.226 -13.466 -3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.922 -15.053 -1.905 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.230 -14.211 -0.533 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.447 -13.769 -0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.099 -12.393 -1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.185 -13.990 -1.610 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.309 -13.220 -2.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.737 -15.671 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.123 -15.190 -3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.602 -15.926 -1.918 1.00 0.00 H new ATOM 399 N PRO A 26 -3.715 -11.876 -3.171 1.00 0.00 N ATOM 400 CA PRO A 26 -3.000 -10.665 -3.561 1.00 0.00 C ATOM 401 C PRO A 26 -3.928 -9.538 -4.000 1.00 0.00 C ATOM 402 O PRO A 26 -4.550 -9.610 -5.061 1.00 0.00 O ATOM 403 CB PRO A 26 -2.147 -11.148 -4.729 1.00 0.00 C ATOM 404 CG PRO A 26 -1.831 -12.569 -4.397 1.00 0.00 C ATOM 405 CD PRO A 26 -2.991 -13.093 -3.582 1.00 0.00 C ATOM 0 HA PRO A 26 -2.433 -10.237 -2.734 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.686 -11.071 -5.673 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.240 -10.553 -4.831 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.698 -13.158 -5.304 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.900 -12.637 -3.834 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.626 -13.756 -4.171 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.647 -13.664 -2.719 1.00 0.00 H new ATOM 413 N MET A 27 -4.009 -8.493 -3.182 1.00 0.00 N ATOM 414 CA MET A 27 -4.851 -7.343 -3.490 1.00 0.00 C ATOM 415 C MET A 27 -3.992 -6.141 -3.873 1.00 0.00 C ATOM 416 O MET A 27 -3.728 -5.266 -3.050 1.00 0.00 O ATOM 417 CB MET A 27 -5.738 -6.998 -2.291 1.00 0.00 C ATOM 418 CG MET A 27 -6.005 -5.509 -2.134 1.00 0.00 C ATOM 419 SD MET A 27 -7.568 -5.168 -1.305 1.00 0.00 S ATOM 420 CE MET A 27 -8.700 -6.134 -2.301 1.00 0.00 C ATOM 0 H MET A 27 -3.501 -8.419 -2.300 1.00 0.00 H new ATOM 0 HA MET A 27 -5.489 -7.598 -4.336 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.690 -7.520 -2.393 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.266 -7.371 -1.382 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.191 -5.056 -1.568 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.010 -5.039 -3.117 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.684 -6.140 -1.831 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.776 -5.694 -3.296 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.331 -7.156 -2.383 1.00 0.00 H new ATOM 430 N ALA A 28 -3.556 -6.112 -5.129 1.00 0.00 N ATOM 431 CA ALA A 28 -2.722 -5.027 -5.622 1.00 0.00 C ATOM 432 C ALA A 28 -3.346 -3.672 -5.318 1.00 0.00 C ATOM 433 O ALA A 28 -4.390 -3.584 -4.674 1.00 0.00 O ATOM 434 CB ALA A 28 -2.493 -5.179 -7.119 1.00 0.00 C ATOM 0 H ALA A 28 -3.768 -6.829 -5.822 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.762 -5.078 -5.109 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.867 -4.361 -7.476 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.996 -6.129 -7.316 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.451 -5.156 -7.638 1.00 0.00 H new ATOM 440 N TRP A 29 -2.696 -2.619 -5.794 1.00 0.00 N ATOM 441 CA TRP A 29 -3.171 -1.265 -5.588 1.00 0.00 C ATOM 442 C TRP A 29 -3.779 -1.098 -4.200 1.00 0.00 C ATOM 443 O TRP A 29 -4.996 -0.974 -4.051 1.00 0.00 O ATOM 444 CB TRP A 29 -4.189 -0.908 -6.663 1.00 0.00 C ATOM 445 CG TRP A 29 -3.667 -1.107 -8.052 1.00 0.00 C ATOM 446 CD1 TRP A 29 -4.246 -1.834 -9.053 1.00 0.00 C ATOM 447 CD2 TRP A 29 -2.454 -0.574 -8.592 1.00 0.00 C ATOM 448 NE1 TRP A 29 -3.468 -1.783 -10.184 1.00 0.00 N ATOM 449 CE2 TRP A 29 -2.361 -1.014 -9.926 1.00 0.00 C ATOM 450 CE3 TRP A 29 -1.439 0.236 -8.077 1.00 0.00 C ATOM 451 CZ2 TRP A 29 -1.293 -0.670 -10.752 1.00 0.00 C ATOM 452 CZ3 TRP A 29 -0.378 0.575 -8.896 1.00 0.00 C ATOM 453 CH2 TRP A 29 -0.313 0.123 -10.220 1.00 0.00 C ATOM 0 H TRP A 29 -1.830 -2.682 -6.330 1.00 0.00 H new ATOM 0 HA TRP A 29 -2.321 -0.587 -5.660 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -5.083 -1.517 -6.526 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.490 0.132 -6.539 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -5.179 -2.371 -8.968 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -3.679 -2.242 -11.070 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.482 0.591 -7.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.241 -1.016 -11.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.414 1.199 -8.508 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.529 0.406 -10.834 1.00 0.00 H new ATOM 464 N THR A 30 -2.917 -1.091 -3.187 1.00 0.00 N ATOM 465 CA THR A 30 -3.359 -0.934 -1.805 1.00 0.00 C ATOM 466 C THR A 30 -2.291 -1.423 -0.833 1.00 0.00 C ATOM 467 O THR A 30 -1.732 -2.506 -1.004 1.00 0.00 O ATOM 468 CB THR A 30 -4.661 -1.699 -1.571 1.00 0.00 C ATOM 469 OG1 THR A 30 -4.843 -1.964 -0.191 1.00 0.00 O ATOM 470 CG2 THR A 30 -4.717 -3.021 -2.304 1.00 0.00 C ATOM 0 H THR A 30 -1.908 -1.192 -3.297 1.00 0.00 H new ATOM 0 HA THR A 30 -3.532 0.127 -1.626 1.00 0.00 H new ATOM 0 HB THR A 30 -5.451 -1.055 -1.958 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.758 -2.927 -0.029 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.667 -3.513 -2.095 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.627 -2.847 -3.376 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.898 -3.657 -1.970 1.00 0.00 H new ATOM 478 N TYR A 31 -2.019 -0.620 0.189 1.00 0.00 N ATOM 479 CA TYR A 31 -1.022 -0.972 1.192 1.00 0.00 C ATOM 480 C TYR A 31 -1.667 -1.101 2.569 1.00 0.00 C ATOM 481 O TYR A 31 -2.891 -1.097 2.693 1.00 0.00 O ATOM 482 CB TYR A 31 0.090 0.075 1.231 1.00 0.00 C ATOM 483 CG TYR A 31 -0.335 1.390 1.845 1.00 0.00 C ATOM 484 CD1 TYR A 31 -0.230 1.605 3.213 1.00 0.00 C ATOM 485 CD2 TYR A 31 -0.842 2.416 1.057 1.00 0.00 C ATOM 486 CE1 TYR A 31 -0.617 2.804 3.780 1.00 0.00 C ATOM 487 CE2 TYR A 31 -1.230 3.618 1.615 1.00 0.00 C ATOM 488 CZ TYR A 31 -1.117 3.807 2.977 1.00 0.00 C ATOM 489 OH TYR A 31 -1.503 5.004 3.534 1.00 0.00 O ATOM 0 H TYR A 31 -2.475 0.279 0.345 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.589 -1.934 0.918 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.933 -0.324 1.795 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.443 0.255 0.216 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.161 0.821 3.845 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.934 2.271 -0.009 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.528 2.955 4.846 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.620 4.406 0.988 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.831 5.602 2.830 1.00 0.00 H new ATOM 499 N CYS A 32 -0.838 -1.214 3.600 1.00 0.00 N ATOM 500 CA CYS A 32 -1.334 -1.341 4.965 1.00 0.00 C ATOM 501 C CYS A 32 -0.497 -0.511 5.933 1.00 0.00 C ATOM 502 O CYS A 32 0.377 0.250 5.517 1.00 0.00 O ATOM 503 CB CYS A 32 -1.326 -2.809 5.397 1.00 0.00 C ATOM 504 SG CYS A 32 -2.685 -3.259 6.524 1.00 0.00 S ATOM 0 H CYS A 32 0.179 -1.220 3.517 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.357 -0.966 4.987 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.381 -3.438 4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.376 -3.028 5.885 1.00 0.00 H new ATOM 509 N GLU A 33 -0.771 -0.665 7.224 1.00 0.00 N ATOM 510 CA GLU A 33 -0.044 0.071 8.251 1.00 0.00 C ATOM 511 C GLU A 33 1.172 -0.716 8.728 1.00 0.00 C ATOM 512 O GLU A 33 2.129 -0.144 9.251 1.00 0.00 O ATOM 513 CB GLU A 33 -0.965 0.374 9.434 1.00 0.00 C ATOM 514 CG GLU A 33 -2.419 0.579 9.039 1.00 0.00 C ATOM 515 CD GLU A 33 -3.366 -0.309 9.823 1.00 0.00 C ATOM 516 OE1 GLU A 33 -3.457 -1.511 9.497 1.00 0.00 O ATOM 517 OE2 GLU A 33 -4.016 0.199 10.761 1.00 0.00 O ATOM 0 H GLU A 33 -1.491 -1.292 7.583 1.00 0.00 H new ATOM 0 HA GLU A 33 0.302 1.009 7.816 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.904 -0.446 10.150 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.606 1.269 9.943 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.691 1.623 9.197 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.535 0.377 7.974 1.00 0.00 H new ATOM 524 N ASN A 34 1.130 -2.031 8.541 1.00 0.00 N ATOM 525 CA ASN A 34 2.229 -2.896 8.952 1.00 0.00 C ATOM 526 C ASN A 34 3.179 -3.156 7.787 1.00 0.00 C ATOM 527 O ASN A 34 2.757 -3.562 6.704 1.00 0.00 O ATOM 528 CB ASN A 34 1.690 -4.224 9.489 1.00 0.00 C ATOM 529 CG ASN A 34 2.576 -4.809 10.570 1.00 0.00 C ATOM 530 OD1 ASN A 34 3.665 -5.312 10.294 1.00 0.00 O ATOM 531 ND2 ASN A 34 2.109 -4.751 11.814 1.00 0.00 N ATOM 0 H ASN A 34 0.347 -2.520 8.108 1.00 0.00 H new ATOM 0 HA ASN A 34 2.780 -2.389 9.744 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.687 -4.072 9.887 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.603 -4.936 8.669 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.659 -5.132 12.584 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.201 -4.325 11.998 1.00 0.00 H new ATOM 538 N ARG A 35 4.467 -2.919 8.017 1.00 0.00 N ATOM 539 CA ARG A 35 5.478 -3.128 6.989 1.00 0.00 C ATOM 540 C ARG A 35 5.855 -4.601 6.891 1.00 0.00 C ATOM 541 O ARG A 35 6.856 -4.958 6.267 1.00 0.00 O ATOM 542 CB ARG A 35 6.719 -2.289 7.297 1.00 0.00 C ATOM 543 CG ARG A 35 6.984 -1.196 6.275 1.00 0.00 C ATOM 544 CD ARG A 35 7.816 -1.709 5.111 1.00 0.00 C ATOM 545 NE ARG A 35 9.242 -1.472 5.313 1.00 0.00 N ATOM 546 CZ ARG A 35 10.142 -1.517 4.335 1.00 0.00 C ATOM 547 NH1 ARG A 35 9.762 -1.787 3.094 1.00 0.00 N ATOM 548 NH2 ARG A 35 11.421 -1.292 4.598 1.00 0.00 N ATOM 0 H ARG A 35 4.834 -2.582 8.907 1.00 0.00 H new ATOM 0 HA ARG A 35 5.063 -2.816 6.031 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.605 -1.835 8.281 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.588 -2.946 7.348 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.036 -0.808 5.902 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.502 -0.366 6.755 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.640 -2.777 4.983 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.494 -1.220 4.192 1.00 0.00 H new ATOM 0 HE ARG A 35 9.566 -1.260 6.257 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.778 -1.961 2.888 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.453 -1.821 2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.717 -1.084 5.552 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.110 -1.327 3.847 1.00 0.00 H new ATOM 562 N ASN A 36 5.047 -5.455 7.512 1.00 0.00 N ATOM 563 CA ASN A 36 5.291 -6.891 7.497 1.00 0.00 C ATOM 564 C ASN A 36 4.023 -7.649 7.124 1.00 0.00 C ATOM 565 O ASN A 36 4.037 -8.870 6.968 1.00 0.00 O ATOM 566 CB ASN A 36 5.791 -7.354 8.865 1.00 0.00 C ATOM 567 CG ASN A 36 6.663 -8.592 8.773 1.00 0.00 C ATOM 568 OD1 ASN A 36 6.383 -9.610 9.406 1.00 0.00 O ATOM 569 ND2 ASN A 36 7.727 -8.508 7.984 1.00 0.00 N ATOM 0 H ASN A 36 4.216 -5.175 8.033 1.00 0.00 H new ATOM 0 HA ASN A 36 6.054 -7.101 6.748 1.00 0.00 H new ATOM 0 HB2 ASN A 36 6.356 -6.549 9.334 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.937 -7.561 9.510 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.352 -9.308 7.883 1.00 0.00 H new ATOM 0 HD22 ASN A 36 7.920 -7.643 7.478 1.00 0.00 H new ATOM 576 N GLN A 37 2.926 -6.913 6.987 1.00 0.00 N ATOM 577 CA GLN A 37 1.641 -7.508 6.637 1.00 0.00 C ATOM 578 C GLN A 37 1.258 -7.177 5.198 1.00 0.00 C ATOM 579 O GLN A 37 1.596 -6.112 4.683 1.00 0.00 O ATOM 580 CB GLN A 37 0.556 -7.013 7.593 1.00 0.00 C ATOM 581 CG GLN A 37 -0.366 -8.113 8.088 1.00 0.00 C ATOM 582 CD GLN A 37 -1.368 -7.619 9.114 1.00 0.00 C ATOM 583 OE1 GLN A 37 -1.327 -6.460 9.528 1.00 0.00 O ATOM 584 NE2 GLN A 37 -2.275 -8.496 9.526 1.00 0.00 N ATOM 0 H GLN A 37 2.901 -5.901 7.113 1.00 0.00 H new ATOM 0 HA GLN A 37 1.732 -8.591 6.726 1.00 0.00 H new ATOM 0 HB2 GLN A 37 1.030 -6.534 8.450 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.039 -6.250 7.090 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.901 -8.542 7.241 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.231 -8.913 8.525 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.271 -9.446 9.155 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.976 -8.220 10.213 1.00 0.00 H new ATOM 593 N LYS A 38 0.552 -8.102 4.552 1.00 0.00 N ATOM 594 CA LYS A 38 0.121 -7.913 3.174 1.00 0.00 C ATOM 595 C LYS A 38 -1.347 -7.508 3.109 1.00 0.00 C ATOM 596 O LYS A 38 -2.103 -7.723 4.057 1.00 0.00 O ATOM 597 CB LYS A 38 0.340 -9.201 2.377 1.00 0.00 C ATOM 598 CG LYS A 38 1.583 -9.969 2.794 1.00 0.00 C ATOM 599 CD LYS A 38 2.100 -10.845 1.663 1.00 0.00 C ATOM 600 CE LYS A 38 1.634 -12.284 1.814 1.00 0.00 C ATOM 601 NZ LYS A 38 2.159 -13.155 0.727 1.00 0.00 N ATOM 0 H LYS A 38 0.267 -8.991 4.964 1.00 0.00 H new ATOM 0 HA LYS A 38 0.717 -7.111 2.739 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.532 -9.845 2.496 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.413 -8.955 1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.361 -9.268 3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 38 1.356 -10.589 3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.756 -10.448 0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.189 -10.814 1.647 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.960 -12.672 2.779 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.544 -12.315 1.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.462 -13.895 0.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.335 -12.582 -0.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.048 -13.598 1.036 1.00 0.00 H new ATOM 615 N CYS A 39 -1.746 -6.930 1.979 1.00 0.00 N ATOM 616 CA CYS A 39 -3.128 -6.506 1.783 1.00 0.00 C ATOM 617 C CYS A 39 -3.801 -7.355 0.715 1.00 0.00 C ATOM 618 O CYS A 39 -3.453 -7.289 -0.465 1.00 0.00 O ATOM 619 CB CYS A 39 -3.191 -5.028 1.391 1.00 0.00 C ATOM 620 SG CYS A 39 -4.884 -4.400 1.158 1.00 0.00 S ATOM 0 H CYS A 39 -1.132 -6.745 1.186 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.659 -6.640 2.726 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.697 -4.436 2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.629 -4.882 0.468 1.00 0.00 H new ATOM 625 N CYS A 40 -4.757 -8.165 1.143 1.00 0.00 N ATOM 626 CA CYS A 40 -5.477 -9.042 0.237 1.00 0.00 C ATOM 627 C CYS A 40 -6.928 -8.602 0.079 1.00 0.00 C ATOM 628 O CYS A 40 -7.359 -7.619 0.683 1.00 0.00 O ATOM 629 CB CYS A 40 -5.417 -10.476 0.753 1.00 0.00 C ATOM 630 SG CYS A 40 -4.111 -11.485 -0.017 1.00 0.00 S ATOM 0 H CYS A 40 -5.052 -8.232 2.117 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.002 -8.988 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.259 -10.457 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.381 -10.954 0.580 1.00 0.00 H new ATOM 635 N GLU A 41 -7.676 -9.336 -0.737 1.00 0.00 N ATOM 636 CA GLU A 41 -9.080 -9.023 -0.977 1.00 0.00 C ATOM 637 C GLU A 41 -9.840 -8.866 0.336 1.00 0.00 C ATOM 638 O GLU A 41 -10.209 -7.758 0.721 1.00 0.00 O ATOM 639 CB GLU A 41 -9.726 -10.120 -1.825 1.00 0.00 C ATOM 640 CG GLU A 41 -10.262 -9.623 -3.159 1.00 0.00 C ATOM 641 CD GLU A 41 -11.412 -8.650 -2.999 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.451 -9.047 -2.433 1.00 0.00 O ATOM 643 OE2 GLU A 41 -11.274 -7.489 -3.443 1.00 0.00 O ATOM 0 H GLU A 41 -7.334 -10.152 -1.244 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.128 -8.076 -1.515 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.993 -10.906 -2.008 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.542 -10.571 -1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.457 -9.140 -3.713 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -10.592 -10.475 -3.754 1.00 0.00 H new ATOM 650 N TYR A 42 -10.071 -9.983 1.018 1.00 0.00 N ATOM 651 CA TYR A 42 -10.790 -9.970 2.287 1.00 0.00 C ATOM 652 C TYR A 42 -10.141 -10.918 3.291 1.00 0.00 C ATOM 653 O TYR A 42 -10.218 -10.636 4.505 1.00 0.00 O ATOM 654 CB TYR A 42 -12.252 -10.362 2.069 1.00 0.00 C ATOM 655 CG TYR A 42 -12.770 -11.364 3.076 1.00 0.00 C ATOM 656 CD1 TYR A 42 -13.360 -10.945 4.263 1.00 0.00 C ATOM 657 CD2 TYR A 42 -12.669 -12.729 2.839 1.00 0.00 C ATOM 658 CE1 TYR A 42 -13.835 -11.858 5.183 1.00 0.00 C ATOM 659 CE2 TYR A 42 -13.142 -13.648 3.758 1.00 0.00 C ATOM 660 CZ TYR A 42 -13.724 -13.208 4.927 1.00 0.00 C ATOM 661 OH TYR A 42 -14.195 -14.120 5.844 1.00 0.00 O ATOM 662 OXT TYR A 42 -9.563 -11.935 2.853 1.00 0.00 O ATOM 0 H TYR A 42 -9.771 -10.909 0.713 1.00 0.00 H new ATOM 0 HA TYR A 42 -10.747 -8.959 2.691 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.870 -9.465 2.112 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.362 -10.777 1.067 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.448 -9.888 4.469 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.214 -13.078 1.924 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.292 -11.516 6.100 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -13.056 -14.706 3.560 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.041 -15.029 5.511 1.00 0.00 H new