USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 366 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 26 CYS SG : rot 152:sc= 0.341 USER MOD Set 1.2: A 28 HIS : no HD1:sc= -0.513 X(o=-1.2,f=-0.71) USER MOD Set 1.3: A 45 CYS SG : rot -160:sc= -3.98! USER MOD Set 1.4: A 48 CYS SG : rot -77:sc= 1.79 USER MOD Set 1.5: A 50 THR OG1 : rot 103:sc= 1.18 USER MOD Set 2.1: A 11 CYS SG : rot -119:sc= -0.0487 USER MOD Set 2.2: A 14 CYS SG : rot 151:sc= 0.265 USER MOD Set 2.3: A 30 SER OG : rot 38:sc= 0.549 USER MOD Set 2.4: A 31 CYS SG : rot -49:sc= 0.302 USER MOD Set 2.5: A 34 CYS SG : rot 144:sc= 0.0933 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc=-0.00203 X(o=-0.002,f=-0.0048) USER MOD Single : A 20 SER OG : rot -42:sc= 0.344 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 29 LYS NZ :NH3+ 172:sc= 1.04 (180deg=0.989) USER MOD Single : A 32 LYS NZ :NH3+ 178:sc= 0.732 (180deg=0.729) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.182 K(o=-0.18,f=-0.77) USER MOD Single : A 40 MET CE :methyl -160:sc= 0 (180deg=-0.324) USER MOD Single : A 41 ASN : amide:sc= -0.091 K(o=-0.091,f=-2.6!) USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 43 LYS NZ :NH3+ -175:sc=-0.00346 (180deg=-0.0485) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot -46:sc= 0.352 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N LEU A 10 3.355 -7.984 -11.150 1.00 0.00 N ATOM 130 CA LEU A 10 2.806 -8.664 -9.966 1.00 0.00 C ATOM 131 C LEU A 10 1.319 -8.336 -9.733 1.00 0.00 C ATOM 132 O LEU A 10 0.847 -7.246 -10.072 1.00 0.00 O ATOM 133 CB LEU A 10 3.640 -8.283 -8.712 1.00 0.00 C ATOM 134 CG LEU A 10 5.178 -8.536 -8.830 1.00 0.00 C ATOM 135 CD1 LEU A 10 5.965 -7.915 -7.667 1.00 0.00 C ATOM 136 CD2 LEU A 10 5.512 -10.032 -8.961 1.00 0.00 C ATOM 0 HA LEU A 10 2.871 -9.737 -10.146 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.478 -7.227 -8.495 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.260 -8.845 -7.859 1.00 0.00 H new ATOM 0 HG LEU A 10 5.490 -8.038 -9.748 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.028 -8.119 -7.797 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.802 -6.837 -7.652 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.625 -8.347 -6.726 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.592 -10.158 -9.040 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.148 -10.564 -8.082 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.033 -10.435 -9.854 1.00 0.00 H new ATOM 148 N CYS A 11 0.602 -9.320 -9.168 1.00 0.00 N ATOM 149 CA CYS A 11 -0.760 -9.152 -8.639 1.00 0.00 C ATOM 150 C CYS A 11 -0.754 -8.062 -7.538 1.00 0.00 C ATOM 151 O CYS A 11 -0.242 -8.334 -6.473 1.00 0.00 O ATOM 152 CB CYS A 11 -1.227 -10.512 -8.049 1.00 0.00 C ATOM 153 SG CYS A 11 -2.755 -10.428 -7.058 1.00 0.00 S ATOM 0 H CYS A 11 0.958 -10.270 -9.064 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.442 -8.842 -9.431 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.380 -11.215 -8.868 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.428 -10.916 -7.427 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.504 -10.807 -5.840 1.00 0.00 H new ATOM 158 N PRO A 12 -1.319 -6.823 -7.768 1.00 0.00 N ATOM 159 CA PRO A 12 -1.188 -5.670 -6.813 1.00 0.00 C ATOM 160 C PRO A 12 -1.902 -5.914 -5.457 1.00 0.00 C ATOM 161 O PRO A 12 -1.693 -5.179 -4.492 1.00 0.00 O ATOM 162 CB PRO A 12 -1.829 -4.492 -7.601 1.00 0.00 C ATOM 163 CG PRO A 12 -2.796 -5.149 -8.539 1.00 0.00 C ATOM 164 CD PRO A 12 -2.145 -6.449 -8.947 1.00 0.00 C ATOM 0 HA PRO A 12 -0.153 -5.490 -6.524 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.336 -3.796 -6.932 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.076 -3.921 -8.144 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.755 -5.326 -8.052 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.991 -4.519 -9.407 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.888 -7.214 -9.173 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.533 -6.326 -9.840 1.00 0.00 H new ATOM 172 N ILE A 13 -2.750 -6.961 -5.416 1.00 0.00 N ATOM 173 CA ILE A 13 -3.422 -7.433 -4.188 1.00 0.00 C ATOM 174 C ILE A 13 -2.388 -8.042 -3.185 1.00 0.00 C ATOM 175 O ILE A 13 -2.607 -8.053 -1.967 1.00 0.00 O ATOM 176 CB ILE A 13 -4.521 -8.515 -4.559 1.00 0.00 C ATOM 177 CG1 ILE A 13 -5.506 -7.963 -5.651 1.00 0.00 C ATOM 178 CG2 ILE A 13 -5.302 -9.000 -3.305 1.00 0.00 C ATOM 179 CD1 ILE A 13 -6.530 -8.968 -6.174 1.00 0.00 C ATOM 0 H ILE A 13 -2.990 -7.508 -6.242 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.902 -6.580 -3.707 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.999 -9.378 -4.972 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.040 -7.108 -5.236 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.920 -7.595 -6.493 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.045 -9.740 -3.603 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.607 -9.448 -2.595 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.802 -8.152 -2.837 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.161 -8.488 -6.922 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.012 -9.814 -6.625 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.149 -9.319 -5.349 1.00 0.00 H new ATOM 191 N CYS A 14 -1.239 -8.501 -3.721 1.00 0.00 N ATOM 192 CA CYS A 14 -0.235 -9.298 -2.977 1.00 0.00 C ATOM 193 C CYS A 14 1.190 -8.728 -3.173 1.00 0.00 C ATOM 194 O CYS A 14 1.900 -8.450 -2.200 1.00 0.00 O ATOM 195 CB CYS A 14 -0.294 -10.760 -3.474 1.00 0.00 C ATOM 196 SG CYS A 14 -1.942 -11.514 -3.365 1.00 0.00 S ATOM 0 H CYS A 14 -0.977 -8.329 -4.692 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.465 -9.253 -1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.041 -10.794 -4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.407 -11.359 -2.892 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.072 -12.409 -4.299 1.00 0.00 H new ATOM 201 N TYR A 15 1.580 -8.605 -4.464 1.00 0.00 N ATOM 202 CA TYR A 15 2.879 -8.069 -4.937 1.00 0.00 C ATOM 203 C TYR A 15 3.996 -9.124 -4.721 1.00 0.00 C ATOM 204 O TYR A 15 5.175 -8.802 -4.565 1.00 0.00 O ATOM 205 CB TYR A 15 3.185 -6.671 -4.290 1.00 0.00 C ATOM 206 CG TYR A 15 4.260 -5.823 -5.013 1.00 0.00 C ATOM 207 CD1 TYR A 15 3.955 -5.122 -6.186 1.00 0.00 C ATOM 208 CD2 TYR A 15 5.570 -5.721 -4.524 1.00 0.00 C ATOM 209 CE1 TYR A 15 4.917 -4.373 -6.847 1.00 0.00 C ATOM 210 CE2 TYR A 15 6.530 -4.973 -5.180 1.00 0.00 C ATOM 211 CZ TYR A 15 6.201 -4.298 -6.336 1.00 0.00 C ATOM 212 OH TYR A 15 7.166 -3.555 -6.986 1.00 0.00 O ATOM 0 H TYR A 15 0.975 -8.887 -5.235 1.00 0.00 H new ATOM 0 HA TYR A 15 2.831 -7.882 -6.010 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.259 -6.097 -4.252 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.504 -6.829 -3.260 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.952 -5.165 -6.584 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.835 -6.239 -3.614 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.665 -3.850 -7.758 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.535 -4.918 -4.788 1.00 0.00 H new ATOM 0 HH TYR A 15 8.010 -3.610 -6.491 1.00 0.00 H new ATOM 222 N ALA A 16 3.591 -10.413 -4.748 1.00 0.00 N ATOM 223 CA ALA A 16 4.506 -11.562 -4.572 1.00 0.00 C ATOM 224 C ALA A 16 4.812 -12.280 -5.913 1.00 0.00 C ATOM 225 O ALA A 16 5.979 -12.505 -6.255 1.00 0.00 O ATOM 226 CB ALA A 16 3.897 -12.541 -3.556 1.00 0.00 C ATOM 0 H ALA A 16 2.619 -10.686 -4.893 1.00 0.00 H new ATOM 0 HA ALA A 16 5.458 -11.186 -4.197 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.567 -13.390 -3.422 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.758 -12.034 -2.601 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.933 -12.894 -3.923 1.00 0.00 H new ATOM 232 N HIS A 17 3.747 -12.642 -6.665 1.00 0.00 N ATOM 233 CA HIS A 17 3.853 -13.460 -7.912 1.00 0.00 C ATOM 234 C HIS A 17 3.246 -12.683 -9.107 1.00 0.00 C ATOM 235 O HIS A 17 2.213 -12.011 -8.939 1.00 0.00 O ATOM 236 CB HIS A 17 3.140 -14.841 -7.742 1.00 0.00 C ATOM 237 CG HIS A 17 3.857 -15.849 -6.868 1.00 0.00 C ATOM 238 ND1 HIS A 17 4.065 -17.163 -7.243 1.00 0.00 N ATOM 239 CD2 HIS A 17 4.376 -15.741 -5.619 1.00 0.00 C ATOM 240 CE1 HIS A 17 4.669 -17.807 -6.264 1.00 0.00 C ATOM 241 NE2 HIS A 17 4.873 -16.966 -5.273 1.00 0.00 N ATOM 0 H HIS A 17 2.789 -12.380 -6.432 1.00 0.00 H new ATOM 0 HA HIS A 17 4.908 -13.650 -8.109 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.148 -14.668 -7.325 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.999 -15.280 -8.730 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.393 -14.850 -5.010 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.949 -18.850 -6.274 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.329 -17.192 -4.389 1.00 0.00 H new ATOM 250 N PRO A 18 3.871 -12.774 -10.341 1.00 0.00 N ATOM 251 CA PRO A 18 3.498 -11.946 -11.518 1.00 0.00 C ATOM 252 C PRO A 18 2.311 -12.496 -12.350 1.00 0.00 C ATOM 253 O PRO A 18 2.376 -12.525 -13.585 1.00 0.00 O ATOM 254 CB PRO A 18 4.825 -11.908 -12.307 1.00 0.00 C ATOM 255 CG PRO A 18 5.427 -13.259 -12.082 1.00 0.00 C ATOM 256 CD PRO A 18 5.019 -13.676 -10.677 1.00 0.00 C ATOM 0 HA PRO A 18 3.117 -10.965 -11.235 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.653 -11.721 -13.367 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.480 -11.115 -11.946 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.066 -13.974 -12.821 1.00 0.00 H new ATOM 0 HG3 PRO A 18 6.512 -13.223 -12.178 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.724 -14.725 -10.643 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.841 -13.553 -9.971 1.00 0.00 H new ATOM 264 N ILE A 19 1.221 -12.884 -11.637 1.00 0.00 N ATOM 265 CA ILE A 19 -0.085 -13.286 -12.221 1.00 0.00 C ATOM 266 C ILE A 19 -0.004 -14.632 -13.003 1.00 0.00 C ATOM 267 O ILE A 19 1.001 -14.926 -13.660 1.00 0.00 O ATOM 268 CB ILE A 19 -0.686 -12.148 -13.143 1.00 0.00 C ATOM 269 CG1 ILE A 19 -0.909 -10.821 -12.336 1.00 0.00 C ATOM 270 CG2 ILE A 19 -1.999 -12.593 -13.826 1.00 0.00 C ATOM 271 CD1 ILE A 19 -1.382 -9.643 -13.177 1.00 0.00 C ATOM 0 H ILE A 19 1.227 -12.927 -10.618 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.758 -13.440 -11.377 1.00 0.00 H new ATOM 0 HB ILE A 19 0.047 -11.955 -13.927 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.641 -11.007 -11.550 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.025 -10.548 -11.844 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.378 -11.783 -14.449 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.808 -13.469 -14.446 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -2.739 -12.842 -13.065 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.510 -8.769 -12.539 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.642 -9.425 -13.947 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.333 -9.891 -13.648 1.00 0.00 H new ATOM 283 N SER A 20 -1.080 -15.445 -12.915 1.00 0.00 N ATOM 284 CA SER A 20 -1.186 -16.706 -13.662 1.00 0.00 C ATOM 285 C SER A 20 -2.667 -17.104 -13.879 1.00 0.00 C ATOM 286 O SER A 20 -2.964 -18.261 -14.189 1.00 0.00 O ATOM 287 CB SER A 20 -0.393 -17.826 -12.935 1.00 0.00 C ATOM 288 OG SER A 20 -0.251 -18.993 -13.739 1.00 0.00 O ATOM 0 H SER A 20 -1.890 -15.243 -12.328 1.00 0.00 H new ATOM 0 HA SER A 20 -0.745 -16.564 -14.649 1.00 0.00 H new ATOM 0 HB2 SER A 20 0.594 -17.452 -12.663 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.902 -18.086 -12.007 1.00 0.00 H new ATOM 0 HG SER A 20 -1.096 -19.177 -14.200 1.00 0.00 H new ATOM 294 N ALA A 21 -3.591 -16.129 -13.763 1.00 0.00 N ATOM 295 CA ALA A 21 -5.029 -16.351 -14.024 1.00 0.00 C ATOM 296 C ALA A 21 -5.614 -15.145 -14.767 1.00 0.00 C ATOM 297 O ALA A 21 -5.376 -14.011 -14.365 1.00 0.00 O ATOM 298 CB ALA A 21 -5.794 -16.595 -12.702 1.00 0.00 C ATOM 0 H ALA A 21 -3.365 -15.173 -13.488 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.139 -17.239 -14.647 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.850 -16.756 -12.917 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.387 -17.475 -12.203 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.684 -15.726 -12.053 1.00 0.00 H new ATOM 304 N VAL A 22 -6.372 -15.399 -15.853 1.00 0.00 N ATOM 305 CA VAL A 22 -7.124 -14.357 -16.585 1.00 0.00 C ATOM 306 C VAL A 22 -8.629 -14.606 -16.415 1.00 0.00 C ATOM 307 O VAL A 22 -9.109 -15.743 -16.545 1.00 0.00 O ATOM 308 CB VAL A 22 -6.732 -14.277 -18.120 1.00 0.00 C ATOM 309 CG1 VAL A 22 -6.938 -15.618 -18.860 1.00 0.00 C ATOM 310 CG2 VAL A 22 -7.491 -13.126 -18.841 1.00 0.00 C ATOM 0 H VAL A 22 -6.481 -16.333 -16.248 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.858 -13.391 -16.157 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.665 -14.058 -18.151 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.654 -15.504 -19.906 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.319 -16.387 -18.398 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.986 -15.910 -18.799 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.199 -13.099 -19.891 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.565 -13.296 -18.767 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.241 -12.175 -18.371 1.00 0.00 H new ATOM 320 N PHE A 23 -9.371 -13.537 -16.090 1.00 0.00 N ATOM 321 CA PHE A 23 -10.820 -13.603 -15.867 1.00 0.00 C ATOM 322 C PHE A 23 -11.536 -13.411 -17.202 1.00 0.00 C ATOM 323 O PHE A 23 -11.791 -12.282 -17.637 1.00 0.00 O ATOM 324 CB PHE A 23 -11.259 -12.560 -14.800 1.00 0.00 C ATOM 325 CG PHE A 23 -10.439 -12.654 -13.510 1.00 0.00 C ATOM 326 CD1 PHE A 23 -10.114 -13.900 -12.961 1.00 0.00 C ATOM 327 CD2 PHE A 23 -9.989 -11.510 -12.859 1.00 0.00 C ATOM 328 CE1 PHE A 23 -9.355 -13.990 -11.820 1.00 0.00 C ATOM 329 CE2 PHE A 23 -9.232 -11.605 -11.715 1.00 0.00 C ATOM 330 CZ PHE A 23 -8.921 -12.847 -11.192 1.00 0.00 C ATOM 0 H PHE A 23 -8.981 -12.602 -15.975 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.095 -14.581 -15.472 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.161 -11.557 -15.216 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.314 -12.706 -14.567 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.465 -14.802 -13.441 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.237 -10.537 -13.256 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -9.099 -14.959 -11.416 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.880 -10.709 -11.225 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.335 -12.919 -10.287 1.00 0.00 H new ATOM 340 N GLN A 24 -11.775 -14.546 -17.861 1.00 0.00 N ATOM 341 CA GLN A 24 -12.411 -14.630 -19.173 1.00 0.00 C ATOM 342 C GLN A 24 -13.930 -14.332 -19.044 1.00 0.00 C ATOM 343 O GLN A 24 -14.571 -14.818 -18.098 1.00 0.00 O ATOM 344 CB GLN A 24 -12.146 -16.053 -19.746 1.00 0.00 C ATOM 345 CG GLN A 24 -12.726 -16.332 -21.142 1.00 0.00 C ATOM 346 CD GLN A 24 -12.401 -17.737 -21.645 1.00 0.00 C ATOM 347 OE1 GLN A 24 -13.167 -18.681 -21.444 1.00 0.00 O ATOM 348 NE2 GLN A 24 -11.240 -17.890 -22.270 1.00 0.00 N ATOM 0 H GLN A 24 -11.523 -15.459 -17.483 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.996 -13.889 -19.857 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.069 -16.214 -19.782 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -12.555 -16.786 -19.050 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -13.808 -16.202 -21.114 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.335 -15.599 -21.847 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.631 -17.085 -22.419 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.957 -18.812 -22.601 1.00 0.00 H new ATOM 357 N PRO A 25 -14.544 -13.522 -19.969 1.00 0.00 N ATOM 358 CA PRO A 25 -13.860 -12.823 -21.092 1.00 0.00 C ATOM 359 C PRO A 25 -13.518 -11.335 -20.814 1.00 0.00 C ATOM 360 O PRO A 25 -13.293 -10.578 -21.767 1.00 0.00 O ATOM 361 CB PRO A 25 -14.939 -12.960 -22.190 1.00 0.00 C ATOM 362 CG PRO A 25 -16.235 -12.762 -21.453 1.00 0.00 C ATOM 363 CD PRO A 25 -16.009 -13.281 -20.035 1.00 0.00 C ATOM 0 HA PRO A 25 -12.881 -13.242 -21.325 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -14.808 -12.214 -22.974 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -14.898 -13.938 -22.670 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -16.518 -11.709 -21.441 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -17.045 -13.304 -21.940 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -16.328 -12.554 -19.288 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -16.573 -14.195 -19.850 1.00 0.00 H new ATOM 371 N CYS A 26 -13.463 -10.929 -19.521 1.00 0.00 N ATOM 372 CA CYS A 26 -13.238 -9.517 -19.133 1.00 0.00 C ATOM 373 C CYS A 26 -11.865 -8.993 -19.602 1.00 0.00 C ATOM 374 O CYS A 26 -11.797 -8.101 -20.457 1.00 0.00 O ATOM 375 CB CYS A 26 -13.370 -9.295 -17.610 1.00 0.00 C ATOM 376 SG CYS A 26 -13.030 -7.566 -17.135 1.00 0.00 S ATOM 0 H CYS A 26 -13.572 -11.562 -18.729 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.022 -8.953 -19.638 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.376 -9.567 -17.291 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.680 -9.957 -17.087 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.682 -7.279 -16.047 1.00 0.00 H new ATOM 381 N GLY A 27 -10.774 -9.561 -19.045 1.00 0.00 N ATOM 382 CA GLY A 27 -9.409 -9.121 -19.375 1.00 0.00 C ATOM 383 C GLY A 27 -8.557 -8.815 -18.149 1.00 0.00 C ATOM 384 O GLY A 27 -7.321 -8.877 -18.232 1.00 0.00 O ATOM 0 H GLY A 27 -10.816 -10.322 -18.367 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.918 -9.895 -19.965 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.464 -8.230 -20.001 1.00 0.00 H new ATOM 388 N HIS A 28 -9.211 -8.452 -17.011 1.00 0.00 N ATOM 389 CA HIS A 28 -8.515 -8.318 -15.707 1.00 0.00 C ATOM 390 C HIS A 28 -7.950 -9.679 -15.282 1.00 0.00 C ATOM 391 O HIS A 28 -8.528 -10.723 -15.594 1.00 0.00 O ATOM 392 CB HIS A 28 -9.438 -7.766 -14.580 1.00 0.00 C ATOM 393 CG HIS A 28 -9.757 -6.295 -14.675 1.00 0.00 C ATOM 394 ND1 HIS A 28 -11.046 -5.850 -14.666 1.00 0.00 N ATOM 395 CD2 HIS A 28 -8.921 -5.228 -14.711 1.00 0.00 C ATOM 396 CE1 HIS A 28 -10.977 -4.530 -14.700 1.00 0.00 C ATOM 397 NE2 HIS A 28 -9.707 -4.108 -14.726 1.00 0.00 N ATOM 0 H HIS A 28 -10.210 -8.249 -16.973 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.711 -7.595 -15.848 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.373 -8.326 -14.591 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.964 -7.957 -13.617 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.841 -5.257 -14.725 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.836 -3.876 -14.706 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.387 -3.140 -14.752 1.00 0.00 H new ATOM 405 N LYS A 29 -6.818 -9.644 -14.580 1.00 0.00 N ATOM 406 CA LYS A 29 -6.050 -10.841 -14.199 1.00 0.00 C ATOM 407 C LYS A 29 -5.641 -10.767 -12.718 1.00 0.00 C ATOM 408 O LYS A 29 -5.788 -9.716 -12.085 1.00 0.00 O ATOM 409 CB LYS A 29 -4.797 -10.943 -15.113 1.00 0.00 C ATOM 410 CG LYS A 29 -5.117 -11.047 -16.618 1.00 0.00 C ATOM 411 CD LYS A 29 -3.869 -11.099 -17.519 1.00 0.00 C ATOM 412 CE LYS A 29 -4.244 -11.094 -19.009 1.00 0.00 C ATOM 413 NZ LYS A 29 -3.060 -11.004 -19.892 1.00 0.00 N ATOM 0 H LYS A 29 -6.398 -8.774 -14.253 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.666 -11.731 -14.329 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.168 -10.068 -14.947 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.215 -11.815 -14.816 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.716 -11.941 -16.791 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.728 -10.193 -16.909 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.228 -10.245 -17.302 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.293 -11.996 -17.292 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.800 -12.002 -19.243 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.908 -10.253 -19.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.353 -11.140 -20.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.619 -10.068 -19.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.374 -11.741 -19.630 1.00 0.00 H new ATOM 427 N SER A 30 -5.135 -11.898 -12.178 1.00 0.00 N ATOM 428 CA SER A 30 -4.650 -11.994 -10.782 1.00 0.00 C ATOM 429 C SER A 30 -3.888 -13.314 -10.561 1.00 0.00 C ATOM 430 O SER A 30 -3.760 -14.144 -11.476 1.00 0.00 O ATOM 431 CB SER A 30 -5.831 -11.862 -9.776 1.00 0.00 C ATOM 432 OG SER A 30 -5.396 -11.759 -8.423 1.00 0.00 O ATOM 0 H SER A 30 -5.051 -12.771 -12.698 1.00 0.00 H new ATOM 0 HA SER A 30 -3.960 -11.169 -10.604 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.422 -10.982 -10.031 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.487 -12.727 -9.877 1.00 0.00 H new ATOM 0 HG SER A 30 -4.580 -11.218 -8.382 1.00 0.00 H new ATOM 438 N CYS A 31 -3.358 -13.481 -9.334 1.00 0.00 N ATOM 439 CA CYS A 31 -2.684 -14.718 -8.908 1.00 0.00 C ATOM 440 C CYS A 31 -3.746 -15.763 -8.508 1.00 0.00 C ATOM 441 O CYS A 31 -4.859 -15.388 -8.093 1.00 0.00 O ATOM 442 CB CYS A 31 -1.709 -14.435 -7.736 1.00 0.00 C ATOM 443 SG CYS A 31 -2.483 -14.221 -6.093 1.00 0.00 S ATOM 0 H CYS A 31 -3.386 -12.761 -8.612 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.094 -15.112 -9.735 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.994 -15.256 -7.676 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.141 -13.534 -7.970 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.467 -13.376 -6.183 1.00 0.00 H new ATOM 448 N LYS A 32 -3.387 -17.063 -8.621 1.00 0.00 N ATOM 449 CA LYS A 32 -4.328 -18.201 -8.435 1.00 0.00 C ATOM 450 C LYS A 32 -4.995 -18.191 -7.040 1.00 0.00 C ATOM 451 O LYS A 32 -6.191 -18.451 -6.922 1.00 0.00 O ATOM 452 CB LYS A 32 -3.606 -19.571 -8.660 1.00 0.00 C ATOM 453 CG LYS A 32 -2.883 -19.723 -10.026 1.00 0.00 C ATOM 454 CD LYS A 32 -3.808 -19.499 -11.254 1.00 0.00 C ATOM 455 CE LYS A 32 -4.977 -20.493 -11.348 1.00 0.00 C ATOM 456 NZ LYS A 32 -4.511 -21.880 -11.560 1.00 0.00 N ATOM 0 H LYS A 32 -2.436 -17.357 -8.844 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.111 -18.078 -9.184 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.876 -19.714 -7.863 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.341 -20.370 -8.566 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.057 -19.013 -10.070 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.449 -20.721 -10.087 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.209 -18.486 -11.214 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.211 -19.570 -12.163 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.568 -20.445 -10.433 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.634 -20.203 -12.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.329 -22.521 -11.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.998 -21.940 -12.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.877 -22.156 -10.783 1.00 0.00 H new ATOM 470 N ALA A 33 -4.203 -17.847 -6.011 1.00 0.00 N ATOM 471 CA ALA A 33 -4.639 -17.858 -4.599 1.00 0.00 C ATOM 472 C ALA A 33 -5.754 -16.829 -4.323 1.00 0.00 C ATOM 473 O ALA A 33 -6.657 -17.092 -3.520 1.00 0.00 O ATOM 474 CB ALA A 33 -3.435 -17.611 -3.673 1.00 0.00 C ATOM 0 H ALA A 33 -3.235 -17.551 -6.133 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.057 -18.843 -4.393 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.767 -17.621 -2.635 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.693 -18.395 -3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.992 -16.642 -3.903 1.00 0.00 H new ATOM 480 N CYS A 34 -5.674 -15.659 -5.003 1.00 0.00 N ATOM 481 CA CYS A 34 -6.691 -14.583 -4.886 1.00 0.00 C ATOM 482 C CYS A 34 -8.074 -15.084 -5.288 1.00 0.00 C ATOM 483 O CYS A 34 -9.013 -15.034 -4.493 1.00 0.00 O ATOM 484 CB CYS A 34 -6.320 -13.335 -5.734 1.00 0.00 C ATOM 485 SG CYS A 34 -5.330 -12.111 -4.850 1.00 0.00 S ATOM 0 H CYS A 34 -4.911 -15.435 -5.642 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.711 -14.288 -3.837 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.772 -13.660 -6.618 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -7.237 -12.861 -6.084 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.470 -11.578 -5.666 1.00 0.00 H new ATOM 490 N ILE A 35 -8.163 -15.604 -6.518 1.00 0.00 N ATOM 491 CA ILE A 35 -9.440 -15.976 -7.127 1.00 0.00 C ATOM 492 C ILE A 35 -9.978 -17.299 -6.543 1.00 0.00 C ATOM 493 O ILE A 35 -11.187 -17.464 -6.419 1.00 0.00 O ATOM 494 CB ILE A 35 -9.337 -16.025 -8.699 1.00 0.00 C ATOM 495 CG1 ILE A 35 -10.731 -16.317 -9.353 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.256 -17.024 -9.181 1.00 0.00 C ATOM 497 CD1 ILE A 35 -11.810 -15.288 -9.031 1.00 0.00 C ATOM 0 H ILE A 35 -7.354 -15.777 -7.115 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.163 -15.199 -6.879 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.020 -15.037 -9.031 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -10.607 -16.368 -10.435 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -11.073 -17.298 -9.025 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.221 -17.024 -10.270 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.284 -16.727 -8.786 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.501 -18.025 -8.826 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -12.740 -15.570 -9.525 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -11.968 -15.251 -7.953 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -11.494 -14.307 -9.385 1.00 0.00 H new ATOM 509 N ASN A 36 -9.077 -18.216 -6.139 1.00 0.00 N ATOM 510 CA ASN A 36 -9.470 -19.498 -5.505 1.00 0.00 C ATOM 511 C ASN A 36 -10.181 -19.239 -4.159 1.00 0.00 C ATOM 512 O ASN A 36 -11.182 -19.888 -3.832 1.00 0.00 O ATOM 513 CB ASN A 36 -8.233 -20.412 -5.307 1.00 0.00 C ATOM 514 CG ASN A 36 -8.592 -21.828 -4.833 1.00 0.00 C ATOM 515 OD1 ASN A 36 -8.864 -22.713 -5.640 1.00 0.00 O ATOM 516 ND2 ASN A 36 -8.598 -22.053 -3.529 1.00 0.00 N ATOM 0 H ASN A 36 -8.069 -18.096 -6.239 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.167 -20.011 -6.167 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -7.686 -20.479 -6.247 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -7.563 -19.952 -4.580 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.832 -22.979 -3.172 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.368 -21.300 -2.880 1.00 0.00 H new ATOM 523 N GLN A 37 -9.658 -18.259 -3.403 1.00 0.00 N ATOM 524 CA GLN A 37 -10.250 -17.815 -2.127 1.00 0.00 C ATOM 525 C GLN A 37 -11.500 -16.938 -2.376 1.00 0.00 C ATOM 526 O GLN A 37 -12.474 -16.993 -1.613 1.00 0.00 O ATOM 527 CB GLN A 37 -9.194 -17.024 -1.309 1.00 0.00 C ATOM 528 CG GLN A 37 -9.646 -16.622 0.108 1.00 0.00 C ATOM 529 CD GLN A 37 -8.608 -15.782 0.853 1.00 0.00 C ATOM 530 OE1 GLN A 37 -8.623 -14.554 0.792 1.00 0.00 O ATOM 531 NE2 GLN A 37 -7.692 -16.436 1.553 1.00 0.00 N ATOM 0 H GLN A 37 -8.811 -17.751 -3.659 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.560 -18.694 -1.561 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.290 -17.627 -1.230 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.928 -16.122 -1.860 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -10.578 -16.061 0.040 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.858 -17.522 0.685 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.706 -17.455 1.584 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.973 -15.920 2.060 1.00 0.00 H new ATOM 540 N HIS A 38 -11.454 -16.135 -3.460 1.00 0.00 N ATOM 541 CA HIS A 38 -12.512 -15.159 -3.794 1.00 0.00 C ATOM 542 C HIS A 38 -13.815 -15.872 -4.181 1.00 0.00 C ATOM 543 O HIS A 38 -14.875 -15.481 -3.719 1.00 0.00 O ATOM 544 CB HIS A 38 -12.060 -14.211 -4.937 1.00 0.00 C ATOM 545 CG HIS A 38 -13.042 -13.108 -5.268 1.00 0.00 C ATOM 546 ND1 HIS A 38 -13.294 -12.081 -4.384 1.00 0.00 N ATOM 547 CD2 HIS A 38 -13.797 -12.919 -6.377 1.00 0.00 C ATOM 548 CE1 HIS A 38 -14.184 -11.304 -4.969 1.00 0.00 C ATOM 549 NE2 HIS A 38 -14.519 -11.768 -6.177 1.00 0.00 N ATOM 0 H HIS A 38 -10.683 -16.145 -4.128 1.00 0.00 H new ATOM 0 HA HIS A 38 -12.697 -14.558 -2.903 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.107 -13.760 -4.661 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.884 -14.804 -5.835 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.826 -13.552 -7.251 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.591 -10.406 -4.528 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -15.184 -11.348 -6.826 1.00 0.00 H new ATOM 557 N LEU A 39 -13.702 -16.945 -4.992 1.00 0.00 N ATOM 558 CA LEU A 39 -14.856 -17.722 -5.517 1.00 0.00 C ATOM 559 C LEU A 39 -15.730 -18.317 -4.393 1.00 0.00 C ATOM 560 O LEU A 39 -16.922 -18.593 -4.600 1.00 0.00 O ATOM 561 CB LEU A 39 -14.364 -18.846 -6.479 1.00 0.00 C ATOM 562 CG LEU A 39 -13.844 -18.372 -7.876 1.00 0.00 C ATOM 563 CD1 LEU A 39 -13.311 -19.559 -8.714 1.00 0.00 C ATOM 564 CD2 LEU A 39 -14.930 -17.581 -8.648 1.00 0.00 C ATOM 0 H LEU A 39 -12.800 -17.304 -5.307 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.483 -17.024 -6.072 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -13.565 -19.397 -5.984 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -15.184 -19.547 -6.637 1.00 0.00 H new ATOM 0 HG LEU A 39 -13.009 -17.694 -7.698 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -12.958 -19.194 -9.678 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -12.488 -20.038 -8.184 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -14.111 -20.282 -8.871 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -14.534 -17.267 -9.614 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.802 -18.216 -8.802 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -15.219 -16.702 -8.072 1.00 0.00 H new ATOM 576 N MET A 40 -15.120 -18.500 -3.212 1.00 0.00 N ATOM 577 CA MET A 40 -15.811 -18.990 -2.007 1.00 0.00 C ATOM 578 C MET A 40 -16.845 -17.948 -1.504 1.00 0.00 C ATOM 579 O MET A 40 -17.890 -18.313 -0.961 1.00 0.00 O ATOM 580 CB MET A 40 -14.763 -19.314 -0.903 1.00 0.00 C ATOM 581 CG MET A 40 -13.667 -20.308 -1.339 1.00 0.00 C ATOM 582 SD MET A 40 -12.389 -20.547 -0.083 1.00 0.00 S ATOM 583 CE MET A 40 -11.245 -21.640 -0.936 1.00 0.00 C ATOM 0 H MET A 40 -14.129 -18.312 -3.064 1.00 0.00 H new ATOM 0 HA MET A 40 -16.356 -19.901 -2.254 1.00 0.00 H new ATOM 0 HB2 MET A 40 -14.289 -18.385 -0.585 1.00 0.00 H new ATOM 0 HB3 MET A 40 -15.281 -19.721 -0.035 1.00 0.00 H new ATOM 0 HG2 MET A 40 -14.127 -21.269 -1.569 1.00 0.00 H new ATOM 0 HG3 MET A 40 -13.203 -19.949 -2.258 1.00 0.00 H new ATOM 0 HE1 MET A 40 -10.617 -22.150 -0.206 1.00 0.00 H new ATOM 0 HE2 MET A 40 -11.806 -22.377 -1.510 1.00 0.00 H new ATOM 0 HE3 MET A 40 -10.618 -21.056 -1.610 1.00 0.00 H new ATOM 593 N ASN A 41 -16.531 -16.654 -1.707 1.00 0.00 N ATOM 594 CA ASN A 41 -17.392 -15.516 -1.315 1.00 0.00 C ATOM 595 C ASN A 41 -18.164 -14.970 -2.542 1.00 0.00 C ATOM 596 O ASN A 41 -19.390 -15.094 -2.619 1.00 0.00 O ATOM 597 CB ASN A 41 -16.526 -14.397 -0.669 1.00 0.00 C ATOM 598 CG ASN A 41 -15.821 -14.810 0.633 1.00 0.00 C ATOM 599 OD1 ASN A 41 -15.502 -15.978 0.858 1.00 0.00 O ATOM 600 ND2 ASN A 41 -15.566 -13.845 1.507 1.00 0.00 N ATOM 0 H ASN A 41 -15.661 -16.363 -2.154 1.00 0.00 H new ATOM 0 HA ASN A 41 -18.122 -15.861 -0.583 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -15.773 -14.076 -1.389 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -17.161 -13.535 -0.466 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -15.097 -14.064 2.386 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -15.839 -12.884 1.300 1.00 0.00 H new ATOM 607 N ASN A 42 -17.433 -14.359 -3.503 1.00 0.00 N ATOM 608 CA ASN A 42 -18.011 -13.770 -4.739 1.00 0.00 C ATOM 609 C ASN A 42 -17.356 -14.354 -6.000 1.00 0.00 C ATOM 610 O ASN A 42 -16.230 -14.828 -5.965 1.00 0.00 O ATOM 611 CB ASN A 42 -17.851 -12.222 -4.731 1.00 0.00 C ATOM 612 CG ASN A 42 -18.788 -11.509 -3.759 1.00 0.00 C ATOM 613 OD1 ASN A 42 -19.904 -11.956 -3.506 1.00 0.00 O ATOM 614 ND2 ASN A 42 -18.353 -10.383 -3.226 1.00 0.00 N ATOM 0 H ASN A 42 -16.420 -14.259 -3.445 1.00 0.00 H new ATOM 0 HA ASN A 42 -19.071 -14.022 -4.757 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -16.821 -11.974 -4.475 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -18.030 -11.843 -5.737 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -18.948 -9.859 -2.585 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -17.421 -10.037 -3.455 1.00 0.00 H new ATOM 621 N LYS A 43 -18.076 -14.290 -7.128 1.00 0.00 N ATOM 622 CA LYS A 43 -17.567 -14.743 -8.443 1.00 0.00 C ATOM 623 C LYS A 43 -17.149 -13.534 -9.296 1.00 0.00 C ATOM 624 O LYS A 43 -16.992 -13.649 -10.507 1.00 0.00 O ATOM 625 CB LYS A 43 -18.675 -15.553 -9.166 1.00 0.00 C ATOM 626 CG LYS A 43 -19.257 -16.719 -8.338 1.00 0.00 C ATOM 627 CD LYS A 43 -20.424 -17.448 -9.052 1.00 0.00 C ATOM 628 CE LYS A 43 -21.598 -16.507 -9.387 1.00 0.00 C ATOM 629 NZ LYS A 43 -22.118 -15.802 -8.186 1.00 0.00 N ATOM 0 H LYS A 43 -19.028 -13.924 -7.162 1.00 0.00 H new ATOM 0 HA LYS A 43 -16.693 -15.377 -8.295 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.485 -14.876 -9.436 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -18.269 -15.951 -10.096 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -18.465 -17.436 -8.125 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.607 -16.337 -7.379 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -20.055 -17.903 -9.971 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -20.783 -18.258 -8.418 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.273 -15.773 -10.124 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -22.403 -17.083 -9.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -22.958 -15.247 -8.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -22.375 -16.499 -7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -21.385 -15.166 -7.812 1.00 0.00 H new ATOM 643 N ASP A 44 -16.959 -12.380 -8.637 1.00 0.00 N ATOM 644 CA ASP A 44 -16.785 -11.081 -9.307 1.00 0.00 C ATOM 645 C ASP A 44 -15.314 -10.798 -9.651 1.00 0.00 C ATOM 646 O ASP A 44 -14.398 -11.268 -8.979 1.00 0.00 O ATOM 647 CB ASP A 44 -17.374 -9.964 -8.411 1.00 0.00 C ATOM 648 CG ASP A 44 -18.894 -10.123 -8.216 1.00 0.00 C ATOM 649 OD1 ASP A 44 -19.644 -9.943 -9.194 1.00 0.00 O ATOM 650 OD2 ASP A 44 -19.340 -10.471 -7.107 1.00 0.00 O ATOM 0 H ASP A 44 -16.922 -12.321 -7.619 1.00 0.00 H new ATOM 0 HA ASP A 44 -17.322 -11.108 -10.255 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -16.880 -9.980 -7.439 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -17.165 -8.992 -8.859 1.00 0.00 H new ATOM 655 N CYS A 45 -15.104 -10.012 -10.712 1.00 0.00 N ATOM 656 CA CYS A 45 -13.762 -9.680 -11.232 1.00 0.00 C ATOM 657 C CYS A 45 -13.185 -8.420 -10.543 1.00 0.00 C ATOM 658 O CYS A 45 -12.900 -7.403 -11.195 1.00 0.00 O ATOM 659 CB CYS A 45 -13.871 -9.535 -12.763 1.00 0.00 C ATOM 660 SG CYS A 45 -12.375 -8.995 -13.624 1.00 0.00 S ATOM 0 H CYS A 45 -15.862 -9.582 -11.242 1.00 0.00 H new ATOM 0 HA CYS A 45 -13.055 -10.477 -11.004 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -14.176 -10.496 -13.177 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -14.668 -8.825 -12.984 1.00 0.00 H new ATOM 0 HG CYS A 45 -12.695 -8.511 -14.787 1.00 0.00 H new ATOM 665 N PHE A 46 -13.073 -8.528 -9.197 1.00 0.00 N ATOM 666 CA PHE A 46 -12.396 -7.571 -8.284 1.00 0.00 C ATOM 667 C PHE A 46 -12.676 -6.072 -8.576 1.00 0.00 C ATOM 668 O PHE A 46 -13.607 -5.483 -8.023 1.00 0.00 O ATOM 669 CB PHE A 46 -10.858 -7.844 -8.232 1.00 0.00 C ATOM 670 CG PHE A 46 -10.470 -9.231 -7.713 1.00 0.00 C ATOM 671 CD1 PHE A 46 -10.785 -9.615 -6.412 1.00 0.00 C ATOM 672 CD2 PHE A 46 -9.771 -10.134 -8.512 1.00 0.00 C ATOM 673 CE1 PHE A 46 -10.429 -10.859 -5.934 1.00 0.00 C ATOM 674 CE2 PHE A 46 -9.414 -11.382 -8.030 1.00 0.00 C ATOM 675 CZ PHE A 46 -9.738 -11.742 -6.741 1.00 0.00 C ATOM 0 H PHE A 46 -13.470 -9.321 -8.693 1.00 0.00 H new ATOM 0 HA PHE A 46 -12.839 -7.758 -7.306 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -10.447 -7.718 -9.234 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -10.391 -7.090 -7.598 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -11.316 -8.929 -5.768 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -9.504 -9.857 -9.521 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -10.691 -11.144 -4.926 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -8.881 -12.074 -8.666 1.00 0.00 H new ATOM 0 HZ PHE A 46 -9.453 -12.712 -6.362 1.00 0.00 H new ATOM 685 N PHE A 47 -11.874 -5.499 -9.497 1.00 0.00 N ATOM 686 CA PHE A 47 -11.761 -4.043 -9.714 1.00 0.00 C ATOM 687 C PHE A 47 -13.009 -3.481 -10.415 1.00 0.00 C ATOM 688 O PHE A 47 -13.467 -2.379 -10.106 1.00 0.00 O ATOM 689 CB PHE A 47 -10.479 -3.747 -10.543 1.00 0.00 C ATOM 690 CG PHE A 47 -9.222 -4.391 -9.937 1.00 0.00 C ATOM 691 CD1 PHE A 47 -8.653 -3.882 -8.769 1.00 0.00 C ATOM 692 CD2 PHE A 47 -8.637 -5.526 -10.511 1.00 0.00 C ATOM 693 CE1 PHE A 47 -7.540 -4.478 -8.200 1.00 0.00 C ATOM 694 CE2 PHE A 47 -7.521 -6.116 -9.941 1.00 0.00 C ATOM 695 CZ PHE A 47 -6.975 -5.594 -8.784 1.00 0.00 C ATOM 0 H PHE A 47 -11.278 -6.044 -10.120 1.00 0.00 H new ATOM 0 HA PHE A 47 -11.688 -3.548 -8.746 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -10.616 -4.113 -11.560 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -10.334 -2.669 -10.609 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -9.087 -3.010 -8.302 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -9.062 -5.947 -11.410 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -7.113 -4.068 -7.297 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -7.077 -6.986 -10.402 1.00 0.00 H new ATOM 0 HZ PHE A 47 -6.108 -6.058 -8.337 1.00 0.00 H new ATOM 705 N CYS A 48 -13.548 -4.258 -11.367 1.00 0.00 N ATOM 706 CA CYS A 48 -14.760 -3.875 -12.131 1.00 0.00 C ATOM 707 C CYS A 48 -15.993 -4.632 -11.602 1.00 0.00 C ATOM 708 O CYS A 48 -17.128 -4.290 -11.937 1.00 0.00 O ATOM 709 CB CYS A 48 -14.553 -4.198 -13.621 1.00 0.00 C ATOM 710 SG CYS A 48 -14.620 -5.979 -13.981 1.00 0.00 S ATOM 0 H CYS A 48 -13.164 -5.165 -11.633 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.929 -2.805 -12.009 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.316 -3.686 -14.207 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -13.588 -3.805 -13.941 1.00 0.00 H new ATOM 0 HG CYS A 48 -13.500 -6.536 -13.627 1.00 0.00 H new ATOM 715 N LYS A 49 -15.738 -5.671 -10.762 1.00 0.00 N ATOM 716 CA LYS A 49 -16.756 -6.595 -10.185 1.00 0.00 C ATOM 717 C LYS A 49 -17.659 -7.274 -11.252 1.00 0.00 C ATOM 718 O LYS A 49 -18.725 -7.798 -10.906 1.00 0.00 O ATOM 719 CB LYS A 49 -17.656 -5.919 -9.093 1.00 0.00 C ATOM 720 CG LYS A 49 -16.921 -5.167 -7.939 1.00 0.00 C ATOM 721 CD LYS A 49 -16.649 -3.668 -8.246 1.00 0.00 C ATOM 722 CE LYS A 49 -17.946 -2.887 -8.551 1.00 0.00 C ATOM 723 NZ LYS A 49 -17.690 -1.458 -8.844 1.00 0.00 N ATOM 0 H LYS A 49 -14.791 -5.896 -10.458 1.00 0.00 H new ATOM 0 HA LYS A 49 -16.159 -7.372 -9.708 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -18.319 -5.212 -9.590 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -18.287 -6.689 -8.649 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -17.519 -5.240 -7.030 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -15.973 -5.666 -7.738 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -16.144 -3.211 -7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -15.972 -3.591 -9.097 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -18.451 -3.345 -9.402 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -18.622 -2.965 -7.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -18.591 -0.977 -9.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -17.233 -1.012 -8.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.066 -1.380 -9.673 1.00 0.00 H new ATOM 737 N THR A 50 -17.234 -7.275 -12.533 1.00 0.00 N ATOM 738 CA THR A 50 -17.946 -7.976 -13.608 1.00 0.00 C ATOM 739 C THR A 50 -17.896 -9.484 -13.322 1.00 0.00 C ATOM 740 O THR A 50 -16.805 -10.051 -13.256 1.00 0.00 O ATOM 741 CB THR A 50 -17.301 -7.666 -15.004 1.00 0.00 C ATOM 742 OG1 THR A 50 -17.211 -6.240 -15.187 1.00 0.00 O ATOM 743 CG2 THR A 50 -18.093 -8.290 -16.170 1.00 0.00 C ATOM 0 H THR A 50 -16.392 -6.791 -12.844 1.00 0.00 H new ATOM 0 HA THR A 50 -18.981 -7.634 -13.640 1.00 0.00 H new ATOM 0 HB THR A 50 -16.307 -8.113 -15.011 1.00 0.00 H new ATOM 0 HG1 THR A 50 -16.287 -5.949 -15.037 1.00 0.00 H new ATOM 0 HG21 THR A 50 -17.605 -8.046 -17.113 1.00 0.00 H new ATOM 0 HG22 THR A 50 -18.127 -9.373 -16.049 1.00 0.00 H new ATOM 0 HG23 THR A 50 -19.108 -7.893 -16.174 1.00 0.00 H new ATOM 751 N THR A 51 -19.063 -10.101 -13.094 1.00 0.00 N ATOM 752 CA THR A 51 -19.154 -11.509 -12.679 1.00 0.00 C ATOM 753 C THR A 51 -18.518 -12.431 -13.744 1.00 0.00 C ATOM 754 O THR A 51 -18.969 -12.474 -14.898 1.00 0.00 O ATOM 755 CB THR A 51 -20.630 -11.928 -12.401 1.00 0.00 C ATOM 756 OG1 THR A 51 -21.262 -10.939 -11.569 1.00 0.00 O ATOM 757 CG2 THR A 51 -20.720 -13.303 -11.705 1.00 0.00 C ATOM 0 H THR A 51 -19.968 -9.641 -13.191 1.00 0.00 H new ATOM 0 HA THR A 51 -18.598 -11.617 -11.748 1.00 0.00 H new ATOM 0 HB THR A 51 -21.138 -12.002 -13.363 1.00 0.00 H new ATOM 0 HG1 THR A 51 -20.664 -10.703 -10.829 1.00 0.00 H new ATOM 0 HG21 THR A 51 -21.766 -13.555 -11.531 1.00 0.00 H new ATOM 0 HG22 THR A 51 -20.265 -14.063 -12.340 1.00 0.00 H new ATOM 0 HG23 THR A 51 -20.193 -13.264 -10.752 1.00 0.00 H new ATOM 765 N ILE A 52 -17.438 -13.111 -13.332 1.00 0.00 N ATOM 766 CA ILE A 52 -16.565 -13.906 -14.207 1.00 0.00 C ATOM 767 C ILE A 52 -17.319 -15.129 -14.757 1.00 0.00 C ATOM 768 O ILE A 52 -17.904 -15.900 -13.986 1.00 0.00 O ATOM 769 CB ILE A 52 -15.286 -14.389 -13.422 1.00 0.00 C ATOM 770 CG1 ILE A 52 -14.600 -13.196 -12.677 1.00 0.00 C ATOM 771 CG2 ILE A 52 -14.285 -15.083 -14.375 1.00 0.00 C ATOM 772 CD1 ILE A 52 -13.524 -13.604 -11.691 1.00 0.00 C ATOM 0 H ILE A 52 -17.140 -13.123 -12.356 1.00 0.00 H new ATOM 0 HA ILE A 52 -16.257 -13.273 -15.039 1.00 0.00 H new ATOM 0 HB ILE A 52 -15.607 -15.115 -12.675 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -14.162 -12.526 -13.417 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -15.364 -12.628 -12.146 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -13.411 -15.408 -13.811 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -14.761 -15.948 -14.836 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -13.976 -14.383 -15.151 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -13.104 -12.714 -11.222 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -13.957 -14.248 -10.925 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -12.736 -14.144 -12.215 1.00 0.00 H new ATOM 784 N VAL A 53 -17.296 -15.289 -16.089 1.00 0.00 N ATOM 785 CA VAL A 53 -17.959 -16.410 -16.773 1.00 0.00 C ATOM 786 C VAL A 53 -17.061 -17.663 -16.694 1.00 0.00 C ATOM 787 O VAL A 53 -17.545 -18.770 -16.436 1.00 0.00 O ATOM 788 CB VAL A 53 -18.285 -16.052 -18.272 1.00 0.00 C ATOM 789 CG1 VAL A 53 -19.120 -17.161 -18.957 1.00 0.00 C ATOM 790 CG2 VAL A 53 -19.004 -14.683 -18.368 1.00 0.00 C ATOM 0 H VAL A 53 -16.818 -14.647 -16.721 1.00 0.00 H new ATOM 0 HA VAL A 53 -18.906 -16.614 -16.273 1.00 0.00 H new ATOM 0 HB VAL A 53 -17.337 -15.981 -18.804 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -19.324 -16.877 -19.989 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -18.563 -18.098 -18.942 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -20.061 -17.290 -18.423 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -19.219 -14.457 -19.413 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -19.937 -14.722 -17.806 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -18.363 -13.905 -17.953 1.00 0.00 H new ATOM 800 N SER A 54 -15.744 -17.462 -16.893 1.00 0.00 N ATOM 801 CA SER A 54 -14.736 -18.534 -16.799 1.00 0.00 C ATOM 802 C SER A 54 -13.423 -17.956 -16.249 1.00 0.00 C ATOM 803 O SER A 54 -12.967 -16.903 -16.703 1.00 0.00 O ATOM 804 CB SER A 54 -14.496 -19.153 -18.199 1.00 0.00 C ATOM 805 OG SER A 54 -13.531 -20.195 -18.165 1.00 0.00 O ATOM 0 H SER A 54 -15.349 -16.550 -17.124 1.00 0.00 H new ATOM 0 HA SER A 54 -15.096 -19.312 -16.126 1.00 0.00 H new ATOM 0 HB2 SER A 54 -15.436 -19.543 -18.588 1.00 0.00 H new ATOM 0 HB3 SER A 54 -14.165 -18.375 -18.887 1.00 0.00 H new ATOM 0 HG SER A 54 -13.411 -20.559 -19.067 1.00 0.00 H new ATOM 811 N VAL A 55 -12.813 -18.643 -15.271 1.00 0.00 N ATOM 812 CA VAL A 55 -11.477 -18.285 -14.760 1.00 0.00 C ATOM 813 C VAL A 55 -10.457 -19.203 -15.447 1.00 0.00 C ATOM 814 O VAL A 55 -10.361 -20.399 -15.114 1.00 0.00 O ATOM 815 CB VAL A 55 -11.374 -18.435 -13.192 1.00 0.00 C ATOM 816 CG1 VAL A 55 -9.991 -17.969 -12.672 1.00 0.00 C ATOM 817 CG2 VAL A 55 -12.528 -17.690 -12.469 1.00 0.00 C ATOM 0 H VAL A 55 -13.226 -19.456 -14.814 1.00 0.00 H new ATOM 0 HA VAL A 55 -11.280 -17.236 -14.983 1.00 0.00 H new ATOM 0 HB VAL A 55 -11.476 -19.495 -12.960 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.952 -18.085 -11.589 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -9.208 -18.573 -13.130 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.839 -16.921 -12.931 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -12.424 -17.816 -11.391 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -12.487 -16.629 -12.716 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -13.485 -18.101 -12.791 1.00 0.00 H new ATOM 827 N GLU A 56 -9.724 -18.650 -16.425 1.00 0.00 N ATOM 828 CA GLU A 56 -8.737 -19.407 -17.203 1.00 0.00 C ATOM 829 C GLU A 56 -7.358 -19.311 -16.546 1.00 0.00 C ATOM 830 O GLU A 56 -6.996 -18.273 -15.985 1.00 0.00 O ATOM 831 CB GLU A 56 -8.673 -18.898 -18.667 1.00 0.00 C ATOM 832 CG GLU A 56 -7.725 -19.707 -19.586 1.00 0.00 C ATOM 833 CD GLU A 56 -7.692 -19.194 -21.032 1.00 0.00 C ATOM 834 OE1 GLU A 56 -8.649 -19.474 -21.790 1.00 0.00 O ATOM 835 OE2 GLU A 56 -6.729 -18.491 -21.412 1.00 0.00 O ATOM 0 H GLU A 56 -9.799 -17.670 -16.697 1.00 0.00 H new ATOM 0 HA GLU A 56 -9.047 -20.452 -17.221 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -9.677 -18.921 -19.091 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -8.353 -17.856 -18.663 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -6.716 -19.674 -19.174 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -8.036 -20.752 -19.586 1.00 0.00 H new ATOM 842 N ASP A 57 -6.610 -20.418 -16.617 1.00 0.00 N ATOM 843 CA ASP A 57 -5.210 -20.481 -16.179 1.00 0.00 C ATOM 844 C ASP A 57 -4.333 -19.805 -17.258 1.00 0.00 C ATOM 845 O ASP A 57 -4.172 -20.338 -18.366 1.00 0.00 O ATOM 846 CB ASP A 57 -4.789 -21.953 -15.953 1.00 0.00 C ATOM 847 CG ASP A 57 -3.351 -22.107 -15.419 1.00 0.00 C ATOM 848 OD1 ASP A 57 -2.397 -22.201 -16.225 1.00 0.00 O ATOM 849 OD2 ASP A 57 -3.173 -22.146 -14.191 1.00 0.00 O ATOM 0 H ASP A 57 -6.962 -21.303 -16.983 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.083 -19.956 -15.232 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.481 -22.416 -15.250 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.879 -22.497 -16.893 1.00 0.00 H new ATOM 854 N TRP A 58 -3.809 -18.617 -16.932 1.00 0.00 N ATOM 855 CA TRP A 58 -3.017 -17.791 -17.856 1.00 0.00 C ATOM 856 C TRP A 58 -1.515 -18.107 -17.718 1.00 0.00 C ATOM 857 O TRP A 58 -0.975 -18.113 -16.606 1.00 0.00 O ATOM 858 CB TRP A 58 -3.296 -16.294 -17.565 1.00 0.00 C ATOM 859 CG TRP A 58 -2.574 -15.321 -18.475 1.00 0.00 C ATOM 860 CD1 TRP A 58 -2.757 -15.159 -19.824 1.00 0.00 C ATOM 861 CD2 TRP A 58 -1.570 -14.369 -18.094 1.00 0.00 C ATOM 862 NE1 TRP A 58 -1.931 -14.172 -20.295 1.00 0.00 N ATOM 863 CE2 TRP A 58 -1.188 -13.677 -19.255 1.00 0.00 C ATOM 864 CE3 TRP A 58 -0.955 -14.039 -16.887 1.00 0.00 C ATOM 865 CZ2 TRP A 58 -0.225 -12.670 -19.242 1.00 0.00 C ATOM 866 CZ3 TRP A 58 -0.001 -13.040 -16.873 1.00 0.00 C ATOM 867 CH2 TRP A 58 0.358 -12.366 -18.045 1.00 0.00 C ATOM 0 H TRP A 58 -3.923 -18.196 -16.010 1.00 0.00 H new ATOM 0 HA TRP A 58 -3.307 -18.016 -18.882 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -4.368 -16.117 -17.646 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -3.015 -16.081 -16.534 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -3.451 -15.726 -20.427 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -1.878 -13.857 -21.264 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -1.220 -14.556 -15.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.051 -12.148 -20.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.476 -12.775 -15.941 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.110 -11.592 -18.003 1.00 0.00 H new