USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 36 CYS SG : rot 109:sc= 0.181 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.577 K(o=-1.5,f=-5.1) USER MOD Set 1.3: A 55 CYS SG : rot 48:sc= 0.327 USER MOD Set 1.4: A 58 CYS SG : rot -53:sc= -2.63! USER MOD Set 2.1: A 18 CYS SG : rot -169:sc= -2.7! USER MOD Set 2.2: A 21 CYS SG : rot -44:sc= 0.966 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -3.95! C(o=-6.9!,f=-15!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.24 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 165:sc= -1.57 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0376 K(o=-0.038,f=-0.63) USER MOD Single : A 37 ASN : amide:sc= -3.18! C(o=-3.2!,f=-2.4!) USER MOD Single : A 43 SER OG : rot -19:sc= 0.636! USER MOD Single : A 51 GLN : amide:sc= -0.0123 K(o=-0.012,f=-0.87) USER MOD Single : A 52 HIS : no HD1:sc= -2.72 X(o=-2.7,f=-2.9!) USER MOD Single : A 54 SER OG : rot 76:sc= 0.478 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 3.046 -15.321 0.579 1.00 0.00 N ATOM 144 CA GLY A 13 1.849 -15.046 1.351 1.00 0.00 C ATOM 145 C GLY A 13 1.941 -15.569 2.771 1.00 0.00 C ATOM 146 O GLY A 13 1.073 -16.317 3.222 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.675 -13.970 1.374 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.989 -15.498 0.856 1.00 0.00 H new ATOM 150 N SER A 14 2.997 -15.178 3.477 1.00 0.00 N ATOM 151 CA SER A 14 3.204 -15.616 4.852 1.00 0.00 C ATOM 152 C SER A 14 2.993 -14.463 5.828 1.00 0.00 C ATOM 153 O SER A 14 3.760 -13.501 5.844 1.00 0.00 O ATOM 154 CB SER A 14 4.611 -16.191 5.021 1.00 0.00 C ATOM 155 OG SER A 14 4.692 -17.014 6.172 1.00 0.00 O ATOM 0 H SER A 14 3.723 -14.558 3.119 1.00 0.00 H new ATOM 0 HA SER A 14 2.473 -16.394 5.072 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.879 -16.770 4.137 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.332 -15.378 5.100 1.00 0.00 H new ATOM 0 HG SER A 14 5.601 -17.370 6.256 1.00 0.00 H new ATOM 161 N GLY A 15 1.945 -14.566 6.640 1.00 0.00 N ATOM 162 CA GLY A 15 1.651 -13.526 7.608 1.00 0.00 C ATOM 163 C GLY A 15 1.981 -12.141 7.088 1.00 0.00 C ATOM 164 O GLY A 15 2.502 -11.301 7.823 1.00 0.00 O ATOM 0 H GLY A 15 1.294 -15.352 6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.595 -13.569 7.874 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.217 -13.713 8.521 1.00 0.00 H new ATOM 168 N LEU A 16 1.679 -11.900 5.817 1.00 0.00 N ATOM 169 CA LEU A 16 1.948 -10.607 5.198 1.00 0.00 C ATOM 170 C LEU A 16 0.650 -9.855 4.921 1.00 0.00 C ATOM 171 O LEU A 16 0.669 -8.701 4.495 1.00 0.00 O ATOM 172 CB LEU A 16 2.729 -10.795 3.896 1.00 0.00 C ATOM 173 CG LEU A 16 2.334 -12.003 3.045 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.842 -11.987 2.755 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.131 -12.026 1.749 1.00 0.00 C ATOM 0 H LEU A 16 1.248 -12.583 5.195 1.00 0.00 H new ATOM 0 HA LEU A 16 2.547 -10.018 5.892 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.611 -9.896 3.292 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.788 -10.878 4.140 1.00 0.00 H new ATOM 0 HG LEU A 16 2.564 -12.909 3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.580 -12.854 2.149 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.289 -12.020 3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.586 -11.076 2.215 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.837 -12.892 1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.933 -11.115 1.184 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.195 -12.087 1.977 1.00 0.00 H new ATOM 187 N GLU A 17 -0.476 -10.517 5.170 1.00 0.00 N ATOM 188 CA GLU A 17 -1.783 -9.909 4.949 1.00 0.00 C ATOM 189 C GLU A 17 -1.757 -8.422 5.290 1.00 0.00 C ATOM 190 O GLU A 17 -1.125 -8.008 6.263 1.00 0.00 O ATOM 191 CB GLU A 17 -2.848 -10.618 5.788 1.00 0.00 C ATOM 192 CG GLU A 17 -2.560 -10.599 7.280 1.00 0.00 C ATOM 193 CD GLU A 17 -3.451 -11.547 8.058 1.00 0.00 C ATOM 194 OE1 GLU A 17 -4.668 -11.278 8.146 1.00 0.00 O ATOM 195 OE2 GLU A 17 -2.932 -12.556 8.580 1.00 0.00 O ATOM 0 H GLU A 17 -0.509 -11.473 5.524 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.031 -10.017 3.893 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.814 -10.147 5.607 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.931 -11.653 5.456 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.517 -10.866 7.448 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.695 -9.586 7.659 1.00 0.00 H new ATOM 202 N CYS A 18 -2.447 -7.623 4.484 1.00 0.00 N ATOM 203 CA CYS A 18 -2.503 -6.183 4.698 1.00 0.00 C ATOM 204 C CYS A 18 -3.006 -5.861 6.103 1.00 0.00 C ATOM 205 O CYS A 18 -4.051 -6.342 6.540 1.00 0.00 O ATOM 206 CB CYS A 18 -3.412 -5.526 3.657 1.00 0.00 C ATOM 207 SG CYS A 18 -4.074 -3.906 4.163 1.00 0.00 S ATOM 0 H CYS A 18 -2.976 -7.949 3.675 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.493 -5.786 4.592 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.854 -5.404 2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.245 -6.196 3.443 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.009 -3.542 3.336 1.00 0.00 H new ATOM 212 N PRO A 19 -2.245 -5.027 6.827 1.00 0.00 N ATOM 213 CA PRO A 19 -2.593 -4.621 8.192 1.00 0.00 C ATOM 214 C PRO A 19 -3.809 -3.702 8.231 1.00 0.00 C ATOM 215 O PRO A 19 -4.579 -3.716 9.192 1.00 0.00 O ATOM 216 CB PRO A 19 -1.344 -3.876 8.670 1.00 0.00 C ATOM 217 CG PRO A 19 -0.697 -3.382 7.422 1.00 0.00 C ATOM 218 CD PRO A 19 -0.986 -4.416 6.368 1.00 0.00 C ATOM 0 HA PRO A 19 -2.862 -5.474 8.815 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.604 -3.052 9.334 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.678 -4.536 9.227 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.096 -2.409 7.134 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.377 -3.257 7.562 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.094 -3.965 5.382 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.185 -5.152 6.296 1.00 0.00 H new ATOM 226 N VAL A 20 -3.977 -2.905 7.181 1.00 0.00 N ATOM 227 CA VAL A 20 -5.101 -1.980 7.095 1.00 0.00 C ATOM 228 C VAL A 20 -6.424 -2.700 7.328 1.00 0.00 C ATOM 229 O VAL A 20 -7.245 -2.267 8.137 1.00 0.00 O ATOM 230 CB VAL A 20 -5.146 -1.277 5.725 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.075 -0.074 5.772 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.747 -0.865 5.292 1.00 0.00 C ATOM 0 H VAL A 20 -3.349 -2.881 6.378 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.956 -1.232 7.874 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.538 -1.979 4.988 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.094 0.410 4.795 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.081 -0.401 6.034 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.717 0.633 6.520 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.797 -0.370 4.322 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.325 -0.180 6.028 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.115 -1.749 5.215 1.00 0.00 H new ATOM 242 N CYS A 21 -6.625 -3.803 6.615 1.00 0.00 N ATOM 243 CA CYS A 21 -7.848 -4.585 6.744 1.00 0.00 C ATOM 244 C CYS A 21 -7.577 -5.906 7.459 1.00 0.00 C ATOM 245 O CYS A 21 -8.490 -6.531 7.999 1.00 0.00 O ATOM 246 CB CYS A 21 -8.454 -4.854 5.365 1.00 0.00 C ATOM 247 SG CYS A 21 -7.258 -5.467 4.135 1.00 0.00 S ATOM 0 H CYS A 21 -5.956 -4.175 5.941 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.557 -4.009 7.339 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.258 -5.583 5.469 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.904 -3.934 4.992 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.163 -4.770 4.210 1.00 0.00 H new ATOM 252 N LYS A 22 -6.316 -6.325 7.458 1.00 0.00 N ATOM 253 CA LYS A 22 -5.923 -7.569 8.107 1.00 0.00 C ATOM 254 C LYS A 22 -6.565 -8.769 7.419 1.00 0.00 C ATOM 255 O LYS A 22 -6.999 -9.714 8.076 1.00 0.00 O ATOM 256 CB LYS A 22 -6.318 -7.545 9.586 1.00 0.00 C ATOM 257 CG LYS A 22 -5.804 -6.326 10.332 1.00 0.00 C ATOM 258 CD LYS A 22 -4.440 -6.583 10.950 1.00 0.00 C ATOM 259 CE LYS A 22 -3.898 -5.342 11.641 1.00 0.00 C ATOM 260 NZ LYS A 22 -2.982 -5.687 12.763 1.00 0.00 N ATOM 0 H LYS A 22 -5.549 -5.820 7.014 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.840 -7.663 8.028 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.405 -7.577 9.664 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.937 -8.444 10.070 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.741 -5.480 9.648 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.512 -6.051 11.114 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.513 -7.398 11.670 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.743 -6.903 10.175 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.367 -4.725 10.916 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.728 -4.746 12.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.634 -4.814 13.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.495 -6.254 13.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.176 -6.234 12.398 1.00 0.00 H new ATOM 274 N GLU A 23 -6.621 -8.724 6.091 1.00 0.00 N ATOM 275 CA GLU A 23 -7.210 -9.809 5.315 1.00 0.00 C ATOM 276 C GLU A 23 -6.125 -10.682 4.690 1.00 0.00 C ATOM 277 O GLU A 23 -5.748 -11.714 5.246 1.00 0.00 O ATOM 278 CB GLU A 23 -8.120 -9.246 4.221 1.00 0.00 C ATOM 279 CG GLU A 23 -9.372 -8.573 4.757 1.00 0.00 C ATOM 280 CD GLU A 23 -10.537 -9.533 4.895 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.640 -10.194 5.949 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.347 -9.624 3.948 1.00 0.00 O ATOM 0 H GLU A 23 -6.266 -7.949 5.531 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.803 -10.425 5.991 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.557 -8.526 3.627 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.411 -10.055 3.551 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.154 -8.130 5.729 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.655 -7.758 4.091 1.00 0.00 H new ATOM 289 N ASP A 24 -5.629 -10.261 3.532 1.00 0.00 N ATOM 290 CA ASP A 24 -4.588 -11.003 2.831 1.00 0.00 C ATOM 291 C ASP A 24 -4.254 -10.343 1.497 1.00 0.00 C ATOM 292 O ASP A 24 -4.957 -9.438 1.048 1.00 0.00 O ATOM 293 CB ASP A 24 -5.029 -12.450 2.603 1.00 0.00 C ATOM 294 CG ASP A 24 -4.065 -13.216 1.718 1.00 0.00 C ATOM 295 OD1 ASP A 24 -2.922 -13.463 2.159 1.00 0.00 O ATOM 296 OD2 ASP A 24 -4.454 -13.570 0.586 1.00 0.00 O ATOM 0 H ASP A 24 -5.931 -9.409 3.059 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.692 -10.998 3.452 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.116 -12.956 3.564 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.020 -12.458 2.148 1.00 0.00 H new ATOM 301 N TYR A 25 -3.178 -10.803 0.868 1.00 0.00 N ATOM 302 CA TYR A 25 -2.749 -10.255 -0.413 1.00 0.00 C ATOM 303 C TYR A 25 -3.169 -11.166 -1.563 1.00 0.00 C ATOM 304 O TYR A 25 -3.865 -12.160 -1.359 1.00 0.00 O ATOM 305 CB TYR A 25 -1.232 -10.063 -0.428 1.00 0.00 C ATOM 306 CG TYR A 25 -0.760 -8.904 0.422 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.435 -7.690 0.412 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.361 -9.024 1.234 1.00 0.00 C ATOM 309 CE1 TYR A 25 -1.007 -6.628 1.186 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.796 -7.968 2.012 1.00 0.00 C ATOM 311 CZ TYR A 25 0.108 -6.773 1.984 1.00 0.00 C ATOM 312 OH TYR A 25 0.538 -5.718 2.757 1.00 0.00 O ATOM 0 H TYR A 25 -2.587 -11.554 1.225 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.232 -9.287 -0.545 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.755 -10.978 -0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.904 -9.906 -1.456 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.309 -7.574 -0.211 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.902 -9.959 1.258 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.543 -5.690 1.166 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.669 -8.078 2.638 1.00 0.00 H new ATOM 0 HH TYR A 25 1.174 -6.042 3.429 1.00 0.00 H new ATOM 322 N ALA A 26 -2.739 -10.818 -2.771 1.00 0.00 N ATOM 323 CA ALA A 26 -3.067 -11.604 -3.954 1.00 0.00 C ATOM 324 C ALA A 26 -2.145 -11.256 -5.118 1.00 0.00 C ATOM 325 O ALA A 26 -1.964 -10.084 -5.450 1.00 0.00 O ATOM 326 CB ALA A 26 -4.521 -11.387 -4.346 1.00 0.00 C ATOM 0 H ALA A 26 -2.163 -9.997 -2.956 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.921 -12.657 -3.712 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.752 -11.980 -5.231 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.169 -11.693 -3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.686 -10.332 -4.564 1.00 0.00 H new ATOM 332 N LEU A 27 -1.564 -12.280 -5.733 1.00 0.00 N ATOM 333 CA LEU A 27 -0.660 -12.082 -6.860 1.00 0.00 C ATOM 334 C LEU A 27 -1.131 -10.929 -7.740 1.00 0.00 C ATOM 335 O LEU A 27 -0.340 -10.072 -8.135 1.00 0.00 O ATOM 336 CB LEU A 27 -0.559 -13.363 -7.690 1.00 0.00 C ATOM 337 CG LEU A 27 0.088 -14.563 -6.997 1.00 0.00 C ATOM 338 CD1 LEU A 27 -0.222 -15.847 -7.751 1.00 0.00 C ATOM 339 CD2 LEU A 27 1.592 -14.362 -6.878 1.00 0.00 C ATOM 0 H LEU A 27 -1.703 -13.256 -5.470 1.00 0.00 H new ATOM 0 HA LEU A 27 0.325 -11.834 -6.464 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.563 -13.648 -8.004 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.008 -13.142 -8.595 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.329 -14.647 -5.993 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.247 -16.690 -7.243 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.301 -15.998 -7.784 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.166 -15.775 -8.767 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.036 -15.225 -6.383 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.024 -14.252 -7.873 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.794 -13.464 -6.293 1.00 0.00 H new ATOM 351 N GLY A 28 -2.425 -10.912 -8.043 1.00 0.00 N ATOM 352 CA GLY A 28 -2.980 -9.858 -8.872 1.00 0.00 C ATOM 353 C GLY A 28 -3.282 -8.599 -8.085 1.00 0.00 C ATOM 354 O GLY A 28 -3.298 -7.501 -8.640 1.00 0.00 O ATOM 0 H GLY A 28 -3.099 -11.610 -7.729 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.279 -9.623 -9.673 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.895 -10.216 -9.344 1.00 0.00 H new ATOM 358 N GLU A 29 -3.524 -8.758 -6.787 1.00 0.00 N ATOM 359 CA GLU A 29 -3.830 -7.624 -5.923 1.00 0.00 C ATOM 360 C GLU A 29 -2.665 -6.638 -5.886 1.00 0.00 C ATOM 361 O GLU A 29 -1.560 -6.982 -5.467 1.00 0.00 O ATOM 362 CB GLU A 29 -4.149 -8.105 -4.506 1.00 0.00 C ATOM 363 CG GLU A 29 -5.622 -8.401 -4.281 1.00 0.00 C ATOM 364 CD GLU A 29 -6.392 -7.190 -3.790 1.00 0.00 C ATOM 365 OE1 GLU A 29 -6.836 -6.386 -4.637 1.00 0.00 O ATOM 366 OE2 GLU A 29 -6.549 -7.045 -2.560 1.00 0.00 O ATOM 0 H GLU A 29 -3.514 -9.660 -6.311 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.703 -7.115 -6.331 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.570 -9.005 -4.298 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.826 -7.347 -3.793 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.064 -8.755 -5.212 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.720 -9.208 -3.555 1.00 0.00 H new ATOM 373 N SER A 30 -2.922 -5.411 -6.330 1.00 0.00 N ATOM 374 CA SER A 30 -1.895 -4.376 -6.352 1.00 0.00 C ATOM 375 C SER A 30 -1.469 -4.003 -4.936 1.00 0.00 C ATOM 376 O SER A 30 -2.158 -3.252 -4.245 1.00 0.00 O ATOM 377 CB SER A 30 -2.408 -3.136 -7.086 1.00 0.00 C ATOM 378 OG SER A 30 -1.369 -2.191 -7.279 1.00 0.00 O ATOM 0 H SER A 30 -3.832 -5.110 -6.679 1.00 0.00 H new ATOM 0 HA SER A 30 -1.027 -4.770 -6.881 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.823 -3.427 -8.051 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.217 -2.680 -6.515 1.00 0.00 H new ATOM 0 HG SER A 30 -1.722 -1.408 -7.752 1.00 0.00 H new ATOM 384 N VAL A 31 -0.328 -4.534 -4.509 1.00 0.00 N ATOM 385 CA VAL A 31 0.193 -4.257 -3.175 1.00 0.00 C ATOM 386 C VAL A 31 1.287 -3.196 -3.222 1.00 0.00 C ATOM 387 O VAL A 31 1.990 -3.058 -4.223 1.00 0.00 O ATOM 388 CB VAL A 31 0.755 -5.531 -2.516 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.321 -6.230 -1.701 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.330 -6.466 -3.570 1.00 0.00 C ATOM 0 H VAL A 31 0.254 -5.159 -5.067 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.642 -3.887 -2.579 1.00 0.00 H new ATOM 0 HB VAL A 31 1.560 -5.245 -1.839 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.095 -7.128 -1.243 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.681 -5.558 -0.921 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.150 -6.506 -2.353 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.723 -7.361 -3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.546 -6.747 -4.273 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.134 -5.960 -4.105 1.00 0.00 H new ATOM 400 N ARG A 32 1.426 -2.450 -2.131 1.00 0.00 N ATOM 401 CA ARG A 32 2.435 -1.400 -2.048 1.00 0.00 C ATOM 402 C ARG A 32 3.341 -1.612 -0.839 1.00 0.00 C ATOM 403 O ARG A 32 2.868 -1.908 0.259 1.00 0.00 O ATOM 404 CB ARG A 32 1.767 -0.027 -1.963 1.00 0.00 C ATOM 405 CG ARG A 32 2.577 0.998 -1.185 1.00 0.00 C ATOM 406 CD ARG A 32 2.381 2.400 -1.740 1.00 0.00 C ATOM 407 NE ARG A 32 3.236 3.377 -1.071 1.00 0.00 N ATOM 408 CZ ARG A 32 4.555 3.423 -1.218 1.00 0.00 C ATOM 409 NH1 ARG A 32 5.168 2.551 -2.007 1.00 0.00 N ATOM 410 NH2 ARG A 32 5.264 4.342 -0.576 1.00 0.00 N ATOM 0 H ARG A 32 0.854 -2.553 -1.293 1.00 0.00 H new ATOM 0 HA ARG A 32 3.045 -1.444 -2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.596 0.348 -2.972 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.789 -0.137 -1.494 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.282 0.976 -0.136 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.634 0.734 -1.225 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.597 2.401 -2.808 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.337 2.693 -1.626 1.00 0.00 H new ATOM 0 HE ARG A 32 2.796 4.062 -0.457 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.626 1.843 -2.503 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.181 2.588 -2.118 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.796 5.015 0.032 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.277 4.376 -0.690 1.00 0.00 H new ATOM 424 N GLN A 33 4.645 -1.460 -1.049 1.00 0.00 N ATOM 425 CA GLN A 33 5.617 -1.636 0.024 1.00 0.00 C ATOM 426 C GLN A 33 6.093 -0.288 0.554 1.00 0.00 C ATOM 427 O GLN A 33 6.282 0.660 -0.210 1.00 0.00 O ATOM 428 CB GLN A 33 6.811 -2.454 -0.471 1.00 0.00 C ATOM 429 CG GLN A 33 7.747 -2.897 0.642 1.00 0.00 C ATOM 430 CD GLN A 33 8.374 -4.251 0.373 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.461 -4.691 -0.774 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.815 -4.921 1.431 1.00 0.00 N ATOM 0 H GLN A 33 5.052 -1.216 -1.952 1.00 0.00 H new ATOM 0 HA GLN A 33 5.130 -2.173 0.838 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.444 -3.335 -0.998 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.373 -1.861 -1.193 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.535 -2.154 0.766 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.195 -2.936 1.581 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.723 -4.519 2.364 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.246 -5.838 1.311 1.00 0.00 H new ATOM 441 N LEU A 34 6.286 -0.208 1.866 1.00 0.00 N ATOM 442 CA LEU A 34 6.741 1.025 2.499 1.00 0.00 C ATOM 443 C LEU A 34 8.239 0.972 2.782 1.00 0.00 C ATOM 444 O LEU A 34 8.849 -0.097 2.828 1.00 0.00 O ATOM 445 CB LEU A 34 5.973 1.267 3.799 1.00 0.00 C ATOM 446 CG LEU A 34 4.568 1.852 3.650 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.019 2.276 5.004 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.580 3.029 2.685 1.00 0.00 C ATOM 0 H LEU A 34 6.134 -0.982 2.512 1.00 0.00 H new ATOM 0 HA LEU A 34 6.549 1.849 1.812 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.896 0.320 4.333 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.560 1.939 4.425 1.00 0.00 H new ATOM 0 HG LEU A 34 3.915 1.080 3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.019 2.690 4.878 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.973 1.411 5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.672 3.032 5.441 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.572 3.433 2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.247 3.803 3.064 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.929 2.695 1.708 1.00 0.00 H new ATOM 460 N PRO A 35 8.847 2.151 2.978 1.00 0.00 N ATOM 461 CA PRO A 35 10.280 2.265 3.263 1.00 0.00 C ATOM 462 C PRO A 35 10.639 1.739 4.648 1.00 0.00 C ATOM 463 O PRO A 35 11.780 1.865 5.095 1.00 0.00 O ATOM 464 CB PRO A 35 10.539 3.772 3.179 1.00 0.00 C ATOM 465 CG PRO A 35 9.223 4.400 3.483 1.00 0.00 C ATOM 466 CD PRO A 35 8.181 3.464 2.937 1.00 0.00 C ATOM 0 HA PRO A 35 10.882 1.676 2.571 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.301 4.083 3.894 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.895 4.058 2.189 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.097 4.541 4.556 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.144 5.384 3.021 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.275 3.474 3.543 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.889 3.735 1.922 1.00 0.00 H new ATOM 474 N CYS A 36 9.660 1.148 5.324 1.00 0.00 N ATOM 475 CA CYS A 36 9.872 0.602 6.659 1.00 0.00 C ATOM 476 C CYS A 36 9.719 -0.916 6.656 1.00 0.00 C ATOM 477 O CYS A 36 9.606 -1.540 7.710 1.00 0.00 O ATOM 478 CB CYS A 36 8.885 1.223 7.649 1.00 0.00 C ATOM 479 SG CYS A 36 7.165 1.273 7.053 1.00 0.00 S ATOM 0 H CYS A 36 8.711 1.035 4.969 1.00 0.00 H new ATOM 0 HA CYS A 36 10.888 0.847 6.968 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.919 0.659 8.581 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.208 2.238 7.879 1.00 0.00 H new ATOM 0 HG CYS A 36 6.450 0.416 7.719 1.00 0.00 H new ATOM 484 N ASN A 37 9.718 -1.503 5.464 1.00 0.00 N ATOM 485 CA ASN A 37 9.580 -2.948 5.323 1.00 0.00 C ATOM 486 C ASN A 37 8.155 -3.391 5.640 1.00 0.00 C ATOM 487 O ASN A 37 7.936 -4.475 6.181 1.00 0.00 O ATOM 488 CB ASN A 37 10.566 -3.668 6.244 1.00 0.00 C ATOM 489 CG ASN A 37 11.812 -2.846 6.513 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.626 -2.620 5.618 1.00 0.00 O ATOM 491 ND2 ASN A 37 11.966 -2.393 7.752 1.00 0.00 N ATOM 0 H ASN A 37 9.811 -1.000 4.581 1.00 0.00 H new ATOM 0 HA ASN A 37 9.802 -3.210 4.289 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.074 -3.898 7.189 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.851 -4.619 5.794 1.00 0.00 H new ATOM 0 HD21 ASN A 37 12.784 -1.834 7.992 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.266 -2.604 8.463 1.00 0.00 H new ATOM 498 N HIS A 38 7.188 -2.545 5.299 1.00 0.00 N ATOM 499 CA HIS A 38 5.783 -2.849 5.546 1.00 0.00 C ATOM 500 C HIS A 38 4.962 -2.698 4.269 1.00 0.00 C ATOM 501 O HIS A 38 4.986 -1.649 3.623 1.00 0.00 O ATOM 502 CB HIS A 38 5.225 -1.935 6.636 1.00 0.00 C ATOM 503 CG HIS A 38 5.736 -2.256 8.007 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.148 -1.292 8.902 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.899 -3.444 8.635 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.544 -1.872 10.021 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.402 -3.178 9.885 1.00 0.00 N ATOM 0 H HIS A 38 7.352 -1.643 4.851 1.00 0.00 H new ATOM 0 HA HIS A 38 5.714 -3.884 5.881 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.477 -0.902 6.396 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.137 -2.006 6.637 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.675 -4.419 8.229 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.920 -1.365 10.897 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.629 -3.876 10.593 1.00 0.00 H new ATOM 515 N LEU A 39 4.236 -3.751 3.910 1.00 0.00 N ATOM 516 CA LEU A 39 3.407 -3.736 2.709 1.00 0.00 C ATOM 517 C LEU A 39 1.958 -3.406 3.052 1.00 0.00 C ATOM 518 O LEU A 39 1.521 -3.587 4.189 1.00 0.00 O ATOM 519 CB LEU A 39 3.480 -5.088 1.998 1.00 0.00 C ATOM 520 CG LEU A 39 4.686 -5.301 1.083 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.054 -6.776 1.019 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.401 -4.759 -0.310 1.00 0.00 C ATOM 0 H LEU A 39 4.204 -4.626 4.433 1.00 0.00 H new ATOM 0 HA LEU A 39 3.789 -2.962 2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.479 -5.874 2.754 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.573 -5.214 1.406 1.00 0.00 H new ATOM 0 HG LEU A 39 5.533 -4.754 1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.914 -6.908 0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.302 -7.133 2.019 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.210 -7.345 0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.270 -4.919 -0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.540 -5.277 -0.733 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.188 -3.692 -0.249 1.00 0.00 H new ATOM 534 N PHE A 40 1.216 -2.923 2.061 1.00 0.00 N ATOM 535 CA PHE A 40 -0.185 -2.569 2.257 1.00 0.00 C ATOM 536 C PHE A 40 -0.928 -2.533 0.925 1.00 0.00 C ATOM 537 O PHE A 40 -0.368 -2.148 -0.102 1.00 0.00 O ATOM 538 CB PHE A 40 -0.297 -1.211 2.953 1.00 0.00 C ATOM 539 CG PHE A 40 0.542 -1.102 4.194 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.915 -0.936 4.106 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.042 -1.165 5.449 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.689 -0.837 5.246 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.728 -1.066 6.593 1.00 0.00 C ATOM 544 CZ PHE A 40 2.095 -0.901 6.491 1.00 0.00 C ATOM 0 H PHE A 40 1.562 -2.768 1.114 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.642 -3.332 2.888 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.001 -0.428 2.254 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.340 -1.030 3.212 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.385 -0.883 3.135 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.111 -1.293 5.534 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.758 -0.710 5.164 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.261 -1.118 7.565 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.699 -0.822 7.383 1.00 0.00 H new ATOM 554 N HIS A 41 -2.194 -2.938 0.950 1.00 0.00 N ATOM 555 CA HIS A 41 -3.016 -2.953 -0.255 1.00 0.00 C ATOM 556 C HIS A 41 -2.990 -1.593 -0.947 1.00 0.00 C ATOM 557 O HIS A 41 -3.133 -0.555 -0.302 1.00 0.00 O ATOM 558 CB HIS A 41 -4.456 -3.336 0.088 1.00 0.00 C ATOM 559 CG HIS A 41 -4.638 -4.797 0.363 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.367 -5.277 1.431 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.182 -5.886 -0.299 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.350 -6.597 1.414 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.638 -6.992 0.374 1.00 0.00 N ATOM 0 H HIS A 41 -2.673 -3.260 1.791 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.603 -3.697 -0.937 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.776 -2.768 0.961 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.107 -3.046 -0.737 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.573 -5.885 -1.191 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.836 -7.244 2.129 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.457 -7.961 0.113 1.00 0.00 H new ATOM 571 N ASP A 42 -2.805 -1.608 -2.263 1.00 0.00 N ATOM 572 CA ASP A 42 -2.760 -0.376 -3.042 1.00 0.00 C ATOM 573 C ASP A 42 -4.066 0.401 -2.906 1.00 0.00 C ATOM 574 O ASP A 42 -4.168 1.545 -3.347 1.00 0.00 O ATOM 575 CB ASP A 42 -2.490 -0.689 -4.515 1.00 0.00 C ATOM 576 CG ASP A 42 -2.523 0.551 -5.386 1.00 0.00 C ATOM 577 OD1 ASP A 42 -1.807 1.522 -5.063 1.00 0.00 O ATOM 578 OD2 ASP A 42 -3.266 0.552 -6.390 1.00 0.00 O ATOM 0 H ASP A 42 -2.684 -2.459 -2.812 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.949 0.241 -2.654 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.516 -1.169 -4.609 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.233 -1.401 -4.874 1.00 0.00 H new ATOM 583 N SER A 43 -5.063 -0.229 -2.292 1.00 0.00 N ATOM 584 CA SER A 43 -6.364 0.401 -2.102 1.00 0.00 C ATOM 585 C SER A 43 -6.589 0.749 -0.634 1.00 0.00 C ATOM 586 O SER A 43 -7.556 1.427 -0.286 1.00 0.00 O ATOM 587 CB SER A 43 -7.479 -0.523 -2.596 1.00 0.00 C ATOM 588 OG SER A 43 -8.750 -0.058 -2.176 1.00 0.00 O ATOM 0 H SER A 43 -4.994 -1.175 -1.918 1.00 0.00 H new ATOM 0 HA SER A 43 -6.382 1.323 -2.683 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.451 -0.582 -3.684 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.314 -1.532 -2.218 1.00 0.00 H new ATOM 0 HG SER A 43 -8.640 0.562 -1.425 1.00 0.00 H new ATOM 594 N CYS A 44 -5.689 0.280 0.224 1.00 0.00 N ATOM 595 CA CYS A 44 -5.787 0.540 1.655 1.00 0.00 C ATOM 596 C CYS A 44 -4.777 1.599 2.086 1.00 0.00 C ATOM 597 O CYS A 44 -5.048 2.404 2.978 1.00 0.00 O ATOM 598 CB CYS A 44 -5.560 -0.750 2.445 1.00 0.00 C ATOM 599 SG CYS A 44 -6.879 -1.990 2.240 1.00 0.00 S ATOM 0 H CYS A 44 -4.883 -0.283 -0.048 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.789 0.914 1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.612 -1.190 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.469 -0.504 3.503 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.352 -3.138 1.933 1.00 0.00 H new ATOM 604 N ILE A 45 -3.611 1.591 1.448 1.00 0.00 N ATOM 605 CA ILE A 45 -2.561 2.551 1.764 1.00 0.00 C ATOM 606 C ILE A 45 -2.753 3.851 0.990 1.00 0.00 C ATOM 607 O ILE A 45 -2.648 4.942 1.551 1.00 0.00 O ATOM 608 CB ILE A 45 -1.165 1.982 1.451 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.126 2.560 2.414 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.782 2.280 0.009 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.451 2.316 3.871 1.00 0.00 C ATOM 0 H ILE A 45 -3.370 0.930 0.709 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.631 2.754 2.833 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.193 0.900 1.583 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.848 2.124 2.189 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.042 3.633 2.244 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.207 1.871 -0.197 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.510 1.824 -0.662 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.769 3.358 -0.149 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.328 2.753 4.496 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.410 2.776 4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.506 1.243 4.057 1.00 0.00 H new ATOM 623 N VAL A 46 -3.037 3.727 -0.303 1.00 0.00 N ATOM 624 CA VAL A 46 -3.246 4.892 -1.154 1.00 0.00 C ATOM 625 C VAL A 46 -4.062 5.960 -0.433 1.00 0.00 C ATOM 626 O VAL A 46 -3.630 7.102 -0.271 1.00 0.00 O ATOM 627 CB VAL A 46 -3.965 4.509 -2.462 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.854 5.648 -2.936 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.953 4.130 -3.533 1.00 0.00 C ATOM 0 H VAL A 46 -3.127 2.832 -0.783 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.260 5.291 -1.393 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.598 3.643 -2.269 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.353 5.359 -3.861 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.601 5.868 -2.173 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.245 6.535 -3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.477 3.862 -4.450 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.293 4.976 -3.726 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.363 3.280 -3.191 1.00 0.00 H new ATOM 639 N PRO A 47 -5.269 5.583 0.011 1.00 0.00 N ATOM 640 CA PRO A 47 -6.171 6.493 0.723 1.00 0.00 C ATOM 641 C PRO A 47 -5.659 6.844 2.117 1.00 0.00 C ATOM 642 O PRO A 47 -6.115 7.808 2.731 1.00 0.00 O ATOM 643 CB PRO A 47 -7.476 5.699 0.817 1.00 0.00 C ATOM 644 CG PRO A 47 -7.056 4.271 0.748 1.00 0.00 C ATOM 645 CD PRO A 47 -5.848 4.238 -0.147 1.00 0.00 C ATOM 0 HA PRO A 47 -6.274 7.449 0.209 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.003 5.912 1.747 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.153 5.952 0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.818 3.886 1.739 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.856 3.648 0.348 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.146 3.460 0.154 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.121 4.037 -1.183 1.00 0.00 H new ATOM 653 N TRP A 48 -4.710 6.055 2.608 1.00 0.00 N ATOM 654 CA TRP A 48 -4.136 6.283 3.929 1.00 0.00 C ATOM 655 C TRP A 48 -3.067 7.369 3.879 1.00 0.00 C ATOM 656 O TRP A 48 -3.176 8.394 4.553 1.00 0.00 O ATOM 657 CB TRP A 48 -3.539 4.987 4.479 1.00 0.00 C ATOM 658 CG TRP A 48 -2.807 5.172 5.774 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.459 5.314 5.941 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.384 5.234 7.083 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.163 5.460 7.275 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.327 5.415 7.996 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.691 5.156 7.572 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.538 5.518 9.368 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -4.899 5.257 8.935 1.00 0.00 C ATOM 666 CH2 TRP A 48 -3.828 5.438 9.820 1.00 0.00 C ATOM 0 H TRP A 48 -4.322 5.253 2.112 1.00 0.00 H new ATOM 0 HA TRP A 48 -4.935 6.617 4.592 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.338 4.260 4.622 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.856 4.568 3.740 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.732 5.312 5.142 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.228 5.582 7.665 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.523 5.019 6.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -1.713 5.656 10.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -5.904 5.195 9.324 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.024 5.516 10.879 1.00 0.00 H new ATOM 677 N LEU A 49 -2.034 7.139 3.076 1.00 0.00 N ATOM 678 CA LEU A 49 -0.944 8.099 2.937 1.00 0.00 C ATOM 679 C LEU A 49 -1.477 9.478 2.562 1.00 0.00 C ATOM 680 O LEU A 49 -0.919 10.498 2.962 1.00 0.00 O ATOM 681 CB LEU A 49 0.052 7.620 1.879 1.00 0.00 C ATOM 682 CG LEU A 49 0.453 6.146 1.953 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.402 5.793 0.818 1.00 0.00 C ATOM 684 CD2 LEU A 49 1.090 5.834 3.300 1.00 0.00 C ATOM 0 H LEU A 49 -1.928 6.296 2.511 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.436 8.175 3.898 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.375 7.811 0.894 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.955 8.226 1.958 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.446 5.539 1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.676 4.740 0.887 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.911 5.978 -0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.300 6.407 0.890 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.369 4.781 3.335 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.979 6.450 3.433 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.378 6.048 4.097 1.00 0.00 H new ATOM 696 N GLU A 50 -2.562 9.498 1.795 1.00 0.00 N ATOM 697 CA GLU A 50 -3.171 10.753 1.368 1.00 0.00 C ATOM 698 C GLU A 50 -3.897 11.428 2.529 1.00 0.00 C ATOM 699 O GLU A 50 -4.535 12.466 2.355 1.00 0.00 O ATOM 700 CB GLU A 50 -4.148 10.506 0.217 1.00 0.00 C ATOM 701 CG GLU A 50 -3.467 10.135 -1.090 1.00 0.00 C ATOM 702 CD GLU A 50 -4.383 10.289 -2.289 1.00 0.00 C ATOM 703 OE1 GLU A 50 -5.453 9.645 -2.306 1.00 0.00 O ATOM 704 OE2 GLU A 50 -4.029 11.054 -3.211 1.00 0.00 O ATOM 0 H GLU A 50 -3.037 8.661 1.457 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.376 11.415 1.025 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.834 9.707 0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.749 11.402 0.062 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.586 10.762 -1.227 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.118 9.104 -1.034 1.00 0.00 H new ATOM 711 N GLN A 51 -3.793 10.830 3.711 1.00 0.00 N ATOM 712 CA GLN A 51 -4.440 11.373 4.900 1.00 0.00 C ATOM 713 C GLN A 51 -3.449 11.491 6.053 1.00 0.00 C ATOM 714 O GLN A 51 -3.486 12.453 6.820 1.00 0.00 O ATOM 715 CB GLN A 51 -5.619 10.489 5.313 1.00 0.00 C ATOM 716 CG GLN A 51 -6.858 10.688 4.454 1.00 0.00 C ATOM 717 CD GLN A 51 -7.772 11.772 4.990 1.00 0.00 C ATOM 718 OE1 GLN A 51 -7.370 12.582 5.825 1.00 0.00 O ATOM 719 NE2 GLN A 51 -9.010 11.794 4.510 1.00 0.00 N ATOM 0 H GLN A 51 -3.268 9.970 3.871 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.809 12.370 4.659 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.315 9.444 5.261 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.871 10.696 6.353 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.554 10.943 3.439 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.409 9.750 4.395 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.301 11.103 3.818 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.670 12.502 4.833 1.00 0.00 H new ATOM 728 N HIS A 52 -2.565 10.505 6.170 1.00 0.00 N ATOM 729 CA HIS A 52 -1.563 10.499 7.230 1.00 0.00 C ATOM 730 C HIS A 52 -0.156 10.591 6.649 1.00 0.00 C ATOM 731 O HIS A 52 0.795 10.934 7.351 1.00 0.00 O ATOM 732 CB HIS A 52 -1.695 9.233 8.078 1.00 0.00 C ATOM 733 CG HIS A 52 -3.113 8.872 8.400 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.672 9.057 9.647 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.087 8.337 7.628 1.00 0.00 C ATOM 736 CE1 HIS A 52 -4.928 8.649 9.628 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.205 8.208 8.415 1.00 0.00 N ATOM 0 H HIS A 52 -2.522 9.701 5.544 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.734 11.371 7.862 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.228 8.402 7.550 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.143 9.370 9.008 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.001 8.063 6.587 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.612 8.672 10.463 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.103 7.832 8.112 1.00 0.00 H new ATOM 745 N ASP A 53 -0.031 10.283 5.362 1.00 0.00 N ATOM 746 CA ASP A 53 1.260 10.332 4.686 1.00 0.00 C ATOM 747 C ASP A 53 2.317 9.567 5.477 1.00 0.00 C ATOM 748 O ASP A 53 3.484 9.957 5.511 1.00 0.00 O ATOM 749 CB ASP A 53 1.702 11.783 4.490 1.00 0.00 C ATOM 750 CG ASP A 53 2.130 12.438 5.788 1.00 0.00 C ATOM 751 OD1 ASP A 53 3.311 12.293 6.165 1.00 0.00 O ATOM 752 OD2 ASP A 53 1.283 13.096 6.428 1.00 0.00 O ATOM 0 H ASP A 53 -0.808 9.997 4.767 1.00 0.00 H new ATOM 0 HA ASP A 53 1.150 9.859 3.710 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.529 11.815 3.780 1.00 0.00 H new ATOM 0 HB3 ASP A 53 0.883 12.353 4.051 1.00 0.00 H new ATOM 757 N SER A 54 1.899 8.477 6.113 1.00 0.00 N ATOM 758 CA SER A 54 2.809 7.660 6.908 1.00 0.00 C ATOM 759 C SER A 54 2.329 6.213 6.966 1.00 0.00 C ATOM 760 O SER A 54 1.300 5.864 6.387 1.00 0.00 O ATOM 761 CB SER A 54 2.932 8.227 8.323 1.00 0.00 C ATOM 762 OG SER A 54 3.215 9.615 8.295 1.00 0.00 O ATOM 0 H SER A 54 0.937 8.139 6.093 1.00 0.00 H new ATOM 0 HA SER A 54 3.789 7.680 6.431 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.005 8.053 8.869 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.722 7.703 8.861 1.00 0.00 H new ATOM 0 HG SER A 54 2.399 10.111 8.073 1.00 0.00 H new ATOM 768 N CYS A 55 3.082 5.375 7.670 1.00 0.00 N ATOM 769 CA CYS A 55 2.737 3.965 7.806 1.00 0.00 C ATOM 770 C CYS A 55 1.652 3.770 8.862 1.00 0.00 C ATOM 771 O CYS A 55 1.782 4.202 10.007 1.00 0.00 O ATOM 772 CB CYS A 55 3.976 3.148 8.175 1.00 0.00 C ATOM 773 SG CYS A 55 3.667 1.360 8.336 1.00 0.00 S ATOM 0 H CYS A 55 3.936 5.648 8.156 1.00 0.00 H new ATOM 0 HA CYS A 55 2.353 3.617 6.847 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.742 3.307 7.416 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.378 3.523 9.116 1.00 0.00 H new ATOM 0 HG CYS A 55 2.999 0.940 7.302 1.00 0.00 H new ATOM 778 N PRO A 56 0.556 3.104 8.468 1.00 0.00 N ATOM 779 CA PRO A 56 -0.572 2.836 9.365 1.00 0.00 C ATOM 780 C PRO A 56 -0.223 1.820 10.447 1.00 0.00 C ATOM 781 O PRO A 56 -1.081 1.411 11.229 1.00 0.00 O ATOM 782 CB PRO A 56 -1.644 2.274 8.428 1.00 0.00 C ATOM 783 CG PRO A 56 -0.883 1.695 7.286 1.00 0.00 C ATOM 784 CD PRO A 56 0.334 2.562 7.117 1.00 0.00 C ATOM 0 HA PRO A 56 -0.885 3.729 9.905 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.248 1.516 8.927 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.326 3.055 8.093 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.601 0.662 7.489 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.486 1.688 6.378 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.192 1.987 6.769 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.165 3.355 6.389 1.00 0.00 H new ATOM 792 N VAL A 57 1.043 1.415 10.487 1.00 0.00 N ATOM 793 CA VAL A 57 1.506 0.447 11.474 1.00 0.00 C ATOM 794 C VAL A 57 2.557 1.059 12.393 1.00 0.00 C ATOM 795 O VAL A 57 2.394 1.082 13.613 1.00 0.00 O ATOM 796 CB VAL A 57 2.096 -0.805 10.799 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.624 -1.776 11.843 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.054 -1.474 9.915 1.00 0.00 C ATOM 0 H VAL A 57 1.766 1.743 9.847 1.00 0.00 H new ATOM 0 HA VAL A 57 0.637 0.156 12.064 1.00 0.00 H new ATOM 0 HB VAL A 57 2.931 -0.498 10.169 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.037 -2.654 11.347 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.404 -1.291 12.430 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.810 -2.080 12.502 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.488 -2.357 9.446 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.198 -1.769 10.521 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.729 -0.776 9.144 1.00 0.00 H new ATOM 808 N CYS A 58 3.637 1.556 11.799 1.00 0.00 N ATOM 809 CA CYS A 58 4.717 2.169 12.563 1.00 0.00 C ATOM 810 C CYS A 58 4.745 3.680 12.349 1.00 0.00 C ATOM 811 O CYS A 58 5.483 4.399 13.023 1.00 0.00 O ATOM 812 CB CYS A 58 6.062 1.561 12.162 1.00 0.00 C ATOM 813 SG CYS A 58 6.618 2.022 10.489 1.00 0.00 S ATOM 0 H CYS A 58 3.787 1.546 10.790 1.00 0.00 H new ATOM 0 HA CYS A 58 4.538 1.973 13.620 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.818 1.872 12.883 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.990 0.475 12.223 1.00 0.00 H new ATOM 0 HG CYS A 58 5.682 1.747 9.630 1.00 0.00 H new ATOM 818 N ARG A 59 3.935 4.153 11.407 1.00 0.00 N ATOM 819 CA ARG A 59 3.868 5.578 11.103 1.00 0.00 C ATOM 820 C ARG A 59 5.265 6.159 10.908 1.00 0.00 C ATOM 821 O ARG A 59 5.595 7.210 11.460 1.00 0.00 O ATOM 822 CB ARG A 59 3.144 6.326 12.224 1.00 0.00 C ATOM 823 CG ARG A 59 1.669 5.978 12.336 1.00 0.00 C ATOM 824 CD ARG A 59 1.454 4.722 13.166 1.00 0.00 C ATOM 825 NE ARG A 59 1.254 5.029 14.580 1.00 0.00 N ATOM 826 CZ ARG A 59 1.531 4.179 15.563 1.00 0.00 C ATOM 827 NH1 ARG A 59 2.018 2.977 15.287 1.00 0.00 N ATOM 828 NH2 ARG A 59 1.321 4.531 16.825 1.00 0.00 N ATOM 0 H ARG A 59 3.317 3.571 10.842 1.00 0.00 H new ATOM 0 HA ARG A 59 3.310 5.700 10.174 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.634 6.104 13.172 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.244 7.398 12.057 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.131 6.811 12.789 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.252 5.833 11.340 1.00 0.00 H new ATOM 0 HD2 ARG A 59 0.588 4.180 12.786 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.315 4.063 13.056 1.00 0.00 H new ATOM 0 HE ARG A 59 0.881 5.946 14.826 1.00 0.00 H new ATOM 0 HH11 ARG A 59 2.181 2.703 14.318 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.230 2.326 16.044 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.947 5.455 17.041 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.534 3.878 17.579 1.00 0.00 H new ATOM 842 N LYS A 60 6.083 5.469 10.121 1.00 0.00 N ATOM 843 CA LYS A 60 7.445 5.915 9.852 1.00 0.00 C ATOM 844 C LYS A 60 7.450 7.086 8.874 1.00 0.00 C ATOM 845 O LYS A 60 7.039 6.947 7.722 1.00 0.00 O ATOM 846 CB LYS A 60 8.279 4.763 9.289 1.00 0.00 C ATOM 847 CG LYS A 60 8.992 3.950 10.355 1.00 0.00 C ATOM 848 CD LYS A 60 10.389 4.486 10.624 1.00 0.00 C ATOM 849 CE LYS A 60 10.821 4.221 12.058 1.00 0.00 C ATOM 850 NZ LYS A 60 11.461 2.884 12.206 1.00 0.00 N ATOM 0 H LYS A 60 5.826 4.597 9.658 1.00 0.00 H new ATOM 0 HA LYS A 60 7.885 6.247 10.792 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.630 4.103 8.714 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.018 5.165 8.596 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.411 3.968 11.277 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.055 2.909 10.038 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.097 4.021 9.938 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.413 5.558 10.428 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.519 4.995 12.376 1.00 0.00 H new ATOM 0 HE3 LYS A 60 9.954 4.284 12.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.741 2.741 13.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.786 2.143 11.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.303 2.833 11.597 1.00 0.00 H new ATOM 864 N SER A 61 7.919 8.239 9.341 1.00 0.00 N ATOM 865 CA SER A 61 7.976 9.435 8.508 1.00 0.00 C ATOM 866 C SER A 61 8.460 9.095 7.102 1.00 0.00 C ATOM 867 O SER A 61 9.646 8.842 6.885 1.00 0.00 O ATOM 868 CB SER A 61 8.899 10.478 9.140 1.00 0.00 C ATOM 869 OG SER A 61 8.491 11.792 8.800 1.00 0.00 O ATOM 0 H SER A 61 8.265 8.370 10.292 1.00 0.00 H new ATOM 0 HA SER A 61 6.969 9.847 8.437 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.896 10.362 10.224 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.923 10.313 8.804 1.00 0.00 H new ATOM 0 HG SER A 61 9.096 12.441 9.217 1.00 0.00 H new ATOM 875 N LEU A 62 7.534 9.090 6.150 1.00 0.00 N ATOM 876 CA LEU A 62 7.865 8.782 4.763 1.00 0.00 C ATOM 877 C LEU A 62 8.387 10.019 4.039 1.00 0.00 C ATOM 878 O LEU A 62 8.079 10.243 2.867 1.00 0.00 O ATOM 879 CB LEU A 62 6.637 8.231 4.035 1.00 0.00 C ATOM 880 CG LEU A 62 5.857 7.138 4.767 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.532 6.870 4.070 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.683 5.863 4.856 1.00 0.00 C ATOM 0 H LEU A 62 6.548 9.296 6.313 1.00 0.00 H new ATOM 0 HA LEU A 62 8.650 8.026 4.763 1.00 0.00 H new ATOM 0 HB2 LEU A 62 5.958 9.059 3.831 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.958 7.837 3.071 1.00 0.00 H new ATOM 0 HG LEU A 62 5.648 7.483 5.780 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.991 6.090 4.605 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.936 7.782 4.059 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.718 6.546 3.046 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.113 5.096 5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.923 5.514 3.852 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.606 6.064 5.400 1.00 0.00 H new