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 -111:sc= 0.285 USER MOD Set 1.2: A 28 HIS : no HD1:sc= -0.123 X(o=-0.65,f=-0.67) USER MOD Set 1.3: A 45 CYS SG : rot -39:sc= -3.75! USER MOD Set 1.4: A 48 CYS SG : rot -171:sc= 1.92 USER MOD Set 1.5: A 50 THR OG1 : rot 89:sc= 1.02 USER MOD Set 2.1: A 41 ASN : amide:sc= 0 K(o=-0.46,f=-2.9!) USER MOD Set 2.2: A 42 ASN : amide:sc= -0.464 X(o=-0.46,f=0) USER MOD Set 3.1: A 11 CYS SG : rot -134:sc= 0.309 USER MOD Set 3.2: A 14 CYS SG : rot 147:sc= 0.289 USER MOD Set 3.3: A 31 CYS SG : rot -39:sc= -0.729 USER MOD Set 3.4: A 34 CYS SG : rot 132:sc= -1.36 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.197 X(o=-0.2,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -2.76! K(o=-2.8!,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -86:sc= 0.41 USER MOD Single : A 32 LYS NZ :NH3+ -159:sc= 0.404 (180deg=0.108) 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=0.051) USER MOD Single : A 38 HIS : no HE2:sc= -1.3 K(o=-1.3,f=-4.4!) USER MOD Single : A 40 MET CE :methyl 159:sc= 0 (180deg=-0.316) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -115:sc= -0.25 (180deg=-1.86!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N LEU A 10 3.773 -9.175 -11.328 1.00 0.00 N ATOM 130 CA LEU A 10 3.248 -9.391 -9.972 1.00 0.00 C ATOM 131 C LEU A 10 1.727 -9.158 -9.912 1.00 0.00 C ATOM 132 O LEU A 10 1.206 -8.251 -10.571 1.00 0.00 O ATOM 133 CB LEU A 10 3.980 -8.469 -8.960 1.00 0.00 C ATOM 134 CG LEU A 10 5.536 -8.637 -8.895 1.00 0.00 C ATOM 135 CD1 LEU A 10 6.165 -7.697 -7.833 1.00 0.00 C ATOM 136 CD2 LEU A 10 5.946 -10.122 -8.650 1.00 0.00 C ATOM 0 HA LEU A 10 3.433 -10.431 -9.702 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.755 -7.433 -9.211 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.571 -8.653 -7.967 1.00 0.00 H new ATOM 0 HG LEU A 10 5.931 -8.346 -9.868 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.245 -7.840 -7.815 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.940 -6.661 -8.086 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.752 -7.929 -6.851 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.033 -10.198 -8.611 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.524 -10.465 -7.705 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.568 -10.743 -9.462 1.00 0.00 H new ATOM 148 N CYS A 11 1.035 -10.017 -9.142 1.00 0.00 N ATOM 149 CA CYS A 11 -0.391 -9.859 -8.826 1.00 0.00 C ATOM 150 C CYS A 11 -0.592 -8.513 -8.094 1.00 0.00 C ATOM 151 O CYS A 11 -0.002 -8.336 -7.035 1.00 0.00 O ATOM 152 CB CYS A 11 -0.855 -11.028 -7.919 1.00 0.00 C ATOM 153 SG CYS A 11 -2.607 -10.941 -7.420 1.00 0.00 S ATOM 0 H CYS A 11 1.455 -10.845 -8.720 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.980 -9.869 -9.743 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.685 -11.969 -8.443 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.235 -11.046 -7.023 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.708 -11.186 -6.147 1.00 0.00 H new ATOM 158 N PRO A 12 -1.399 -7.543 -8.639 1.00 0.00 N ATOM 159 CA PRO A 12 -1.556 -6.185 -8.025 1.00 0.00 C ATOM 160 C PRO A 12 -2.118 -6.251 -6.580 1.00 0.00 C ATOM 161 O PRO A 12 -1.824 -5.396 -5.743 1.00 0.00 O ATOM 162 CB PRO A 12 -2.530 -5.462 -9.005 1.00 0.00 C ATOM 163 CG PRO A 12 -3.239 -6.572 -9.731 1.00 0.00 C ATOM 164 CD PRO A 12 -2.217 -7.677 -9.874 1.00 0.00 C ATOM 0 HA PRO A 12 -0.606 -5.663 -7.910 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.235 -4.828 -8.467 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.988 -4.819 -9.698 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.110 -6.913 -9.172 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.596 -6.239 -10.705 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.690 -8.657 -9.940 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.613 -7.553 -10.773 1.00 0.00 H new ATOM 172 N ILE A 13 -2.895 -7.310 -6.321 1.00 0.00 N ATOM 173 CA ILE A 13 -3.542 -7.579 -5.028 1.00 0.00 C ATOM 174 C ILE A 13 -2.523 -8.024 -3.943 1.00 0.00 C ATOM 175 O ILE A 13 -2.690 -7.711 -2.765 1.00 0.00 O ATOM 176 CB ILE A 13 -4.631 -8.704 -5.230 1.00 0.00 C ATOM 177 CG1 ILE A 13 -5.661 -8.265 -6.322 1.00 0.00 C ATOM 178 CG2 ILE A 13 -5.339 -9.083 -3.902 1.00 0.00 C ATOM 179 CD1 ILE A 13 -6.700 -9.308 -6.705 1.00 0.00 C ATOM 0 H ILE A 13 -3.097 -8.023 -7.022 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.002 -6.655 -4.678 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.120 -9.604 -5.573 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.180 -7.374 -5.968 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.112 -7.979 -7.219 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.079 -9.860 -4.093 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.602 -9.451 -3.189 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.835 -8.204 -3.490 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.362 -8.899 -7.468 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.199 -10.194 -7.096 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.284 -9.580 -5.826 1.00 0.00 H new ATOM 191 N CYS A 14 -1.459 -8.734 -4.358 1.00 0.00 N ATOM 192 CA CYS A 14 -0.563 -9.457 -3.424 1.00 0.00 C ATOM 193 C CYS A 14 0.889 -8.931 -3.480 1.00 0.00 C ATOM 194 O CYS A 14 1.485 -8.650 -2.442 1.00 0.00 O ATOM 195 CB CYS A 14 -0.599 -10.959 -3.755 1.00 0.00 C ATOM 196 SG CYS A 14 -2.246 -11.732 -3.649 1.00 0.00 S ATOM 0 H CYS A 14 -1.194 -8.826 -5.339 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.922 -9.286 -2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.211 -11.103 -4.763 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.075 -11.481 -3.076 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.344 -12.669 -4.545 1.00 0.00 H new ATOM 201 N TYR A 15 1.435 -8.840 -4.716 1.00 0.00 N ATOM 202 CA TYR A 15 2.822 -8.382 -5.048 1.00 0.00 C ATOM 203 C TYR A 15 3.875 -9.492 -4.840 1.00 0.00 C ATOM 204 O TYR A 15 4.773 -9.644 -5.662 1.00 0.00 O ATOM 205 CB TYR A 15 3.268 -7.088 -4.305 1.00 0.00 C ATOM 206 CG TYR A 15 2.350 -5.874 -4.510 1.00 0.00 C ATOM 207 CD1 TYR A 15 2.196 -5.281 -5.768 1.00 0.00 C ATOM 208 CD2 TYR A 15 1.635 -5.326 -3.443 1.00 0.00 C ATOM 209 CE1 TYR A 15 1.372 -4.184 -5.939 1.00 0.00 C ATOM 210 CE2 TYR A 15 0.821 -4.237 -3.613 1.00 0.00 C ATOM 211 CZ TYR A 15 0.686 -3.669 -4.855 1.00 0.00 C ATOM 212 OH TYR A 15 -0.129 -2.573 -5.008 1.00 0.00 O ATOM 0 H TYR A 15 0.905 -9.093 -5.550 1.00 0.00 H new ATOM 0 HA TYR A 15 2.768 -8.135 -6.108 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.329 -7.302 -3.238 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.273 -6.825 -4.636 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.728 -5.686 -6.617 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.726 -5.770 -2.463 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.265 -3.732 -6.914 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.286 -3.826 -2.770 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.535 -2.344 -4.146 1.00 0.00 H new ATOM 222 N ALA A 16 3.766 -10.253 -3.731 1.00 0.00 N ATOM 223 CA ALA A 16 4.746 -11.301 -3.360 1.00 0.00 C ATOM 224 C ALA A 16 4.869 -12.408 -4.435 1.00 0.00 C ATOM 225 O ALA A 16 5.948 -12.974 -4.632 1.00 0.00 O ATOM 226 CB ALA A 16 4.370 -11.906 -1.994 1.00 0.00 C ATOM 0 H ALA A 16 2.998 -10.160 -3.067 1.00 0.00 H new ATOM 0 HA ALA A 16 5.725 -10.826 -3.291 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.093 -12.676 -1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.375 -11.123 -1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.375 -12.348 -2.053 1.00 0.00 H new ATOM 232 N HIS A 17 3.748 -12.710 -5.118 1.00 0.00 N ATOM 233 CA HIS A 17 3.673 -13.747 -6.178 1.00 0.00 C ATOM 234 C HIS A 17 3.111 -13.112 -7.472 1.00 0.00 C ATOM 235 O HIS A 17 2.400 -12.091 -7.392 1.00 0.00 O ATOM 236 CB HIS A 17 2.800 -14.962 -5.712 1.00 0.00 C ATOM 237 CG HIS A 17 3.442 -15.884 -4.692 1.00 0.00 C ATOM 238 ND1 HIS A 17 3.297 -17.254 -4.722 1.00 0.00 N ATOM 239 CD2 HIS A 17 4.215 -15.628 -3.609 1.00 0.00 C ATOM 240 CE1 HIS A 17 3.950 -17.789 -3.714 1.00 0.00 C ATOM 241 NE2 HIS A 17 4.516 -16.825 -3.025 1.00 0.00 N ATOM 0 H HIS A 17 2.858 -12.240 -4.952 1.00 0.00 H new ATOM 0 HA HIS A 17 4.673 -14.131 -6.379 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.871 -14.577 -5.292 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.533 -15.551 -6.589 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.535 -14.654 -3.269 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.011 -18.844 -3.490 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.088 -16.950 -2.189 1.00 0.00 H new ATOM 250 N PRO A 18 3.417 -13.691 -8.687 1.00 0.00 N ATOM 251 CA PRO A 18 2.993 -13.113 -9.984 1.00 0.00 C ATOM 252 C PRO A 18 1.495 -13.339 -10.297 1.00 0.00 C ATOM 253 O PRO A 18 0.682 -13.602 -9.401 1.00 0.00 O ATOM 254 CB PRO A 18 3.919 -13.836 -10.994 1.00 0.00 C ATOM 255 CG PRO A 18 4.125 -15.188 -10.392 1.00 0.00 C ATOM 256 CD PRO A 18 4.212 -14.948 -8.899 1.00 0.00 C ATOM 0 HA PRO A 18 3.085 -12.027 -10.007 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.459 -13.904 -11.980 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.864 -13.307 -11.119 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.300 -15.858 -10.636 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.036 -15.653 -10.770 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.796 -15.783 -8.335 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.245 -14.827 -8.574 1.00 0.00 H new ATOM 264 N ILE A 19 1.139 -13.153 -11.572 1.00 0.00 N ATOM 265 CA ILE A 19 -0.182 -13.492 -12.108 1.00 0.00 C ATOM 266 C ILE A 19 -0.161 -14.955 -12.599 1.00 0.00 C ATOM 267 O ILE A 19 0.850 -15.419 -13.144 1.00 0.00 O ATOM 268 CB ILE A 19 -0.566 -12.523 -13.291 1.00 0.00 C ATOM 269 CG1 ILE A 19 -0.725 -11.044 -12.774 1.00 0.00 C ATOM 270 CG2 ILE A 19 -1.846 -13.001 -14.024 1.00 0.00 C ATOM 271 CD1 ILE A 19 -0.976 -10.003 -13.860 1.00 0.00 C ATOM 0 H ILE A 19 1.769 -12.757 -12.270 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.931 -13.378 -11.324 1.00 0.00 H new ATOM 0 HB ILE A 19 0.249 -12.542 -14.014 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.550 -11.011 -12.063 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.177 -10.767 -12.228 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.081 -12.310 -14.833 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.680 -13.997 -14.434 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -2.678 -13.033 -13.320 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.071 -9.017 -13.404 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.141 -10.000 -14.561 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.895 -10.247 -14.392 1.00 0.00 H new ATOM 283 N SER A 20 -1.281 -15.661 -12.391 1.00 0.00 N ATOM 284 CA SER A 20 -1.450 -17.058 -12.817 1.00 0.00 C ATOM 285 C SER A 20 -2.754 -17.232 -13.611 1.00 0.00 C ATOM 286 O SER A 20 -2.897 -18.227 -14.308 1.00 0.00 O ATOM 287 CB SER A 20 -1.457 -17.983 -11.574 1.00 0.00 C ATOM 288 OG SER A 20 -1.583 -19.363 -11.913 1.00 0.00 O ATOM 0 H SER A 20 -2.100 -15.277 -11.920 1.00 0.00 H new ATOM 0 HA SER A 20 -0.617 -17.329 -13.466 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.536 -17.834 -11.011 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.280 -17.698 -10.919 1.00 0.00 H new ATOM 0 HG SER A 20 -1.581 -19.902 -11.095 1.00 0.00 H new ATOM 294 N ALA A 21 -3.695 -16.262 -13.522 1.00 0.00 N ATOM 295 CA ALA A 21 -5.068 -16.445 -14.047 1.00 0.00 C ATOM 296 C ALA A 21 -5.666 -15.145 -14.617 1.00 0.00 C ATOM 297 O ALA A 21 -5.598 -14.097 -13.980 1.00 0.00 O ATOM 298 CB ALA A 21 -5.976 -16.996 -12.933 1.00 0.00 C ATOM 0 H ALA A 21 -3.529 -15.351 -13.094 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.008 -17.155 -14.872 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.986 -17.130 -13.320 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.589 -17.955 -12.589 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.997 -16.293 -12.100 1.00 0.00 H new ATOM 304 N VAL A 22 -6.261 -15.250 -15.825 1.00 0.00 N ATOM 305 CA VAL A 22 -7.086 -14.200 -16.454 1.00 0.00 C ATOM 306 C VAL A 22 -8.579 -14.559 -16.306 1.00 0.00 C ATOM 307 O VAL A 22 -8.965 -15.739 -16.374 1.00 0.00 O ATOM 308 CB VAL A 22 -6.720 -14.005 -17.985 1.00 0.00 C ATOM 309 CG1 VAL A 22 -6.857 -15.319 -18.799 1.00 0.00 C ATOM 310 CG2 VAL A 22 -7.547 -12.866 -18.637 1.00 0.00 C ATOM 0 H VAL A 22 -6.178 -16.087 -16.402 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.882 -13.258 -15.946 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.670 -13.715 -18.010 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.595 -15.131 -19.840 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.187 -16.074 -18.387 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.885 -15.677 -18.742 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.265 -12.766 -19.685 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.609 -13.102 -18.568 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.349 -11.929 -18.117 1.00 0.00 H new ATOM 320 N PHE A 23 -9.411 -13.529 -16.089 1.00 0.00 N ATOM 321 CA PHE A 23 -10.874 -13.662 -15.995 1.00 0.00 C ATOM 322 C PHE A 23 -11.472 -13.267 -17.349 1.00 0.00 C ATOM 323 O PHE A 23 -11.816 -12.099 -17.593 1.00 0.00 O ATOM 324 CB PHE A 23 -11.427 -12.808 -14.816 1.00 0.00 C ATOM 325 CG PHE A 23 -10.665 -13.050 -13.513 1.00 0.00 C ATOM 326 CD1 PHE A 23 -10.504 -14.347 -13.023 1.00 0.00 C ATOM 327 CD2 PHE A 23 -10.078 -12.001 -12.806 1.00 0.00 C ATOM 328 CE1 PHE A 23 -9.786 -14.584 -11.877 1.00 0.00 C ATOM 329 CE2 PHE A 23 -9.367 -12.240 -11.653 1.00 0.00 C ATOM 330 CZ PHE A 23 -9.217 -13.535 -11.190 1.00 0.00 C ATOM 0 H PHE A 23 -9.084 -12.570 -15.973 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.159 -14.691 -15.776 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.368 -11.751 -15.077 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.481 -13.041 -14.666 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.950 -15.176 -13.553 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.183 -10.989 -13.168 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -9.667 -15.594 -11.514 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.926 -11.417 -11.110 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.653 -13.723 -10.289 1.00 0.00 H new ATOM 340 N GLN A 24 -11.519 -14.264 -18.238 1.00 0.00 N ATOM 341 CA GLN A 24 -11.931 -14.107 -19.637 1.00 0.00 C ATOM 342 C GLN A 24 -13.482 -14.143 -19.713 1.00 0.00 C ATOM 343 O GLN A 24 -14.106 -14.890 -18.940 1.00 0.00 O ATOM 344 CB GLN A 24 -11.255 -15.245 -20.471 1.00 0.00 C ATOM 345 CG GLN A 24 -11.473 -15.180 -22.002 1.00 0.00 C ATOM 346 CD GLN A 24 -10.713 -16.241 -22.815 1.00 0.00 C ATOM 347 OE1 GLN A 24 -10.345 -16.009 -23.969 1.00 0.00 O ATOM 348 NE2 GLN A 24 -10.484 -17.403 -22.239 1.00 0.00 N ATOM 0 H GLN A 24 -11.266 -15.223 -18.000 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.613 -13.151 -20.052 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.183 -15.225 -20.275 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.628 -16.204 -20.111 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.539 -15.283 -22.206 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.175 -14.192 -22.354 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.799 -17.569 -21.283 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.992 -18.137 -22.749 1.00 0.00 H new ATOM 357 N PRO A 25 -14.151 -13.333 -20.617 1.00 0.00 N ATOM 358 CA PRO A 25 -13.512 -12.409 -21.602 1.00 0.00 C ATOM 359 C PRO A 25 -13.307 -10.954 -21.128 1.00 0.00 C ATOM 360 O PRO A 25 -13.012 -10.094 -21.965 1.00 0.00 O ATOM 361 CB PRO A 25 -14.532 -12.470 -22.755 1.00 0.00 C ATOM 362 CG PRO A 25 -15.857 -12.515 -22.057 1.00 0.00 C ATOM 363 CD PRO A 25 -15.634 -13.311 -20.777 1.00 0.00 C ATOM 0 HA PRO A 25 -12.491 -12.712 -21.834 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -14.452 -11.600 -23.406 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -14.378 -13.350 -23.379 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -16.214 -11.510 -21.833 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -16.612 -12.989 -22.684 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -16.120 -12.838 -19.924 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -16.041 -14.319 -20.858 1.00 0.00 H new ATOM 371 N CYS A 26 -13.443 -10.678 -19.811 1.00 0.00 N ATOM 372 CA CYS A 26 -13.315 -9.297 -19.283 1.00 0.00 C ATOM 373 C CYS A 26 -11.915 -8.718 -19.534 1.00 0.00 C ATOM 374 O CYS A 26 -11.783 -7.622 -20.100 1.00 0.00 O ATOM 375 CB CYS A 26 -13.638 -9.205 -17.782 1.00 0.00 C ATOM 376 SG CYS A 26 -13.469 -7.507 -17.135 1.00 0.00 S ATOM 0 H CYS A 26 -13.639 -11.383 -19.100 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.051 -8.707 -19.829 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.655 -9.556 -17.610 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.974 -9.869 -17.229 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.448 -7.448 -16.333 1.00 0.00 H new ATOM 381 N GLY A 27 -10.874 -9.453 -19.097 1.00 0.00 N ATOM 382 CA GLY A 27 -9.486 -9.049 -19.318 1.00 0.00 C ATOM 383 C GLY A 27 -8.645 -9.068 -18.051 1.00 0.00 C ATOM 384 O GLY A 27 -7.495 -9.505 -18.101 1.00 0.00 O ATOM 0 H GLY A 27 -10.977 -10.331 -18.588 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.035 -9.713 -20.055 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.470 -8.045 -19.741 1.00 0.00 H new ATOM 388 N HIS A 28 -9.212 -8.560 -16.925 1.00 0.00 N ATOM 389 CA HIS A 28 -8.498 -8.456 -15.622 1.00 0.00 C ATOM 390 C HIS A 28 -7.865 -9.790 -15.187 1.00 0.00 C ATOM 391 O HIS A 28 -8.489 -10.847 -15.298 1.00 0.00 O ATOM 392 CB HIS A 28 -9.441 -7.945 -14.496 1.00 0.00 C ATOM 393 CG HIS A 28 -9.816 -6.496 -14.623 1.00 0.00 C ATOM 394 ND1 HIS A 28 -11.117 -6.087 -14.777 1.00 0.00 N ATOM 395 CD2 HIS A 28 -9.013 -5.398 -14.607 1.00 0.00 C ATOM 396 CE1 HIS A 28 -11.073 -4.773 -14.849 1.00 0.00 C ATOM 397 NE2 HIS A 28 -9.822 -4.313 -14.748 1.00 0.00 N ATOM 0 H HIS A 28 -10.171 -8.213 -16.893 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.697 -7.734 -15.779 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -10.350 -8.546 -14.497 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.957 -8.101 -13.532 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.938 -5.389 -14.502 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.942 -4.144 -14.974 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.530 -3.336 -14.772 1.00 0.00 H new ATOM 405 N LYS A 29 -6.612 -9.713 -14.703 1.00 0.00 N ATOM 406 CA LYS A 29 -5.864 -10.871 -14.206 1.00 0.00 C ATOM 407 C LYS A 29 -5.507 -10.700 -12.712 1.00 0.00 C ATOM 408 O LYS A 29 -5.642 -9.614 -12.138 1.00 0.00 O ATOM 409 CB LYS A 29 -4.547 -11.087 -15.006 1.00 0.00 C ATOM 410 CG LYS A 29 -4.668 -11.190 -16.552 1.00 0.00 C ATOM 411 CD LYS A 29 -4.339 -9.868 -17.268 1.00 0.00 C ATOM 412 CE LYS A 29 -4.387 -9.992 -18.799 1.00 0.00 C ATOM 413 NZ LYS A 29 -4.024 -8.714 -19.450 1.00 0.00 N ATOM 0 H LYS A 29 -6.091 -8.838 -14.648 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.510 -11.739 -14.335 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -3.871 -10.264 -14.773 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.075 -12.000 -14.642 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.997 -11.969 -16.913 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.681 -11.496 -16.812 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.045 -9.101 -16.948 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.346 -9.534 -16.966 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.704 -10.776 -19.125 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.388 -10.291 -19.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.065 -8.827 -20.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.692 -7.973 -19.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.060 -8.443 -19.169 1.00 0.00 H new ATOM 427 N SER A 30 -5.033 -11.806 -12.125 1.00 0.00 N ATOM 428 CA SER A 30 -4.449 -11.863 -10.775 1.00 0.00 C ATOM 429 C SER A 30 -3.815 -13.253 -10.597 1.00 0.00 C ATOM 430 O SER A 30 -3.782 -14.048 -11.541 1.00 0.00 O ATOM 431 CB SER A 30 -5.522 -11.606 -9.678 1.00 0.00 C ATOM 432 OG SER A 30 -6.513 -12.617 -9.671 1.00 0.00 O ATOM 0 H SER A 30 -5.045 -12.714 -12.589 1.00 0.00 H new ATOM 0 HA SER A 30 -3.696 -11.082 -10.667 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.041 -11.561 -8.701 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.991 -10.637 -9.847 1.00 0.00 H new ATOM 0 HG SER A 30 -7.213 -12.394 -10.320 1.00 0.00 H new ATOM 438 N CYS A 31 -3.290 -13.552 -9.397 1.00 0.00 N ATOM 439 CA CYS A 31 -2.886 -14.928 -9.054 1.00 0.00 C ATOM 440 C CYS A 31 -4.160 -15.761 -8.841 1.00 0.00 C ATOM 441 O CYS A 31 -5.173 -15.230 -8.370 1.00 0.00 O ATOM 442 CB CYS A 31 -1.994 -14.955 -7.797 1.00 0.00 C ATOM 443 SG CYS A 31 -2.842 -14.600 -6.221 1.00 0.00 S ATOM 0 H CYS A 31 -3.136 -12.869 -8.655 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.295 -15.349 -9.867 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.528 -15.938 -7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.190 -14.230 -7.928 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.716 -13.654 -6.402 1.00 0.00 H new ATOM 448 N LYS A 32 -4.117 -17.053 -9.191 1.00 0.00 N ATOM 449 CA LYS A 32 -5.303 -17.942 -9.135 1.00 0.00 C ATOM 450 C LYS A 32 -5.702 -18.239 -7.667 1.00 0.00 C ATOM 451 O LYS A 32 -6.829 -18.661 -7.385 1.00 0.00 O ATOM 452 CB LYS A 32 -5.011 -19.230 -9.943 1.00 0.00 C ATOM 453 CG LYS A 32 -6.238 -20.148 -10.196 1.00 0.00 C ATOM 454 CD LYS A 32 -5.940 -21.285 -11.213 1.00 0.00 C ATOM 455 CE LYS A 32 -4.799 -22.219 -10.758 1.00 0.00 C ATOM 456 NZ LYS A 32 -4.437 -23.199 -11.807 1.00 0.00 N ATOM 0 H LYS A 32 -3.270 -17.516 -9.520 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.160 -17.445 -9.589 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.586 -18.946 -10.906 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.250 -19.805 -9.415 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.559 -20.587 -9.251 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.067 -19.545 -10.565 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -6.844 -21.874 -11.366 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.679 -20.845 -12.175 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.923 -21.623 -10.500 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.102 -22.749 -9.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.949 -24.008 -11.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.299 -23.530 -12.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.808 -22.748 -12.502 1.00 0.00 H new ATOM 470 N ALA A 33 -4.760 -17.972 -6.742 1.00 0.00 N ATOM 471 CA ALA A 33 -5.013 -17.987 -5.294 1.00 0.00 C ATOM 472 C ALA A 33 -6.082 -16.946 -4.901 1.00 0.00 C ATOM 473 O ALA A 33 -6.939 -17.229 -4.064 1.00 0.00 O ATOM 474 CB ALA A 33 -3.705 -17.735 -4.525 1.00 0.00 C ATOM 0 H ALA A 33 -3.797 -17.739 -6.983 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.396 -18.972 -5.027 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.905 -17.748 -3.454 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.983 -18.514 -4.769 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -3.299 -16.763 -4.806 1.00 0.00 H new ATOM 480 N CYS A 34 -6.013 -15.752 -5.542 1.00 0.00 N ATOM 481 CA CYS A 34 -6.976 -14.645 -5.328 1.00 0.00 C ATOM 482 C CYS A 34 -8.416 -15.100 -5.595 1.00 0.00 C ATOM 483 O CYS A 34 -9.282 -14.920 -4.740 1.00 0.00 O ATOM 484 CB CYS A 34 -6.642 -13.389 -6.201 1.00 0.00 C ATOM 485 SG CYS A 34 -5.581 -12.165 -5.381 1.00 0.00 S ATOM 0 H CYS A 34 -5.286 -15.531 -6.223 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.885 -14.357 -4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.154 -13.719 -7.118 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -7.575 -12.906 -6.492 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.608 -11.833 -6.176 1.00 0.00 H new ATOM 490 N ILE A 35 -8.656 -15.701 -6.783 1.00 0.00 N ATOM 491 CA ILE A 35 -10.018 -16.079 -7.202 1.00 0.00 C ATOM 492 C ILE A 35 -10.538 -17.274 -6.380 1.00 0.00 C ATOM 493 O ILE A 35 -11.724 -17.340 -6.093 1.00 0.00 O ATOM 494 CB ILE A 35 -10.134 -16.359 -8.749 1.00 0.00 C ATOM 495 CG1 ILE A 35 -11.638 -16.524 -9.185 1.00 0.00 C ATOM 496 CG2 ILE A 35 -9.286 -17.579 -9.189 1.00 0.00 C ATOM 497 CD1 ILE A 35 -12.529 -15.317 -8.894 1.00 0.00 C ATOM 0 H ILE A 35 -7.929 -15.931 -7.460 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.653 -15.216 -6.999 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.726 -15.488 -9.262 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -11.670 -16.731 -10.255 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -12.054 -17.395 -8.679 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -9.398 -17.732 -10.262 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.237 -17.396 -8.956 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -9.625 -18.468 -8.658 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -13.545 -15.525 -9.229 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -12.534 -15.119 -7.822 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -12.144 -14.445 -9.423 1.00 0.00 H new ATOM 509 N ASN A 36 -9.633 -18.187 -5.974 1.00 0.00 N ATOM 510 CA ASN A 36 -9.983 -19.308 -5.067 1.00 0.00 C ATOM 511 C ASN A 36 -10.537 -18.763 -3.734 1.00 0.00 C ATOM 512 O ASN A 36 -11.600 -19.186 -3.263 1.00 0.00 O ATOM 513 CB ASN A 36 -8.745 -20.209 -4.815 1.00 0.00 C ATOM 514 CG ASN A 36 -8.996 -21.327 -3.784 1.00 0.00 C ATOM 515 OD1 ASN A 36 -9.495 -22.400 -4.118 1.00 0.00 O ATOM 516 ND2 ASN A 36 -8.624 -21.097 -2.529 1.00 0.00 N ATOM 0 H ASN A 36 -8.653 -18.173 -6.258 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.755 -19.913 -5.542 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.435 -20.659 -5.758 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -7.918 -19.588 -4.471 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.750 -21.819 -1.819 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.212 -20.199 -2.276 1.00 0.00 H new ATOM 523 N GLN A 37 -9.809 -17.787 -3.174 1.00 0.00 N ATOM 524 CA GLN A 37 -10.166 -17.119 -1.914 1.00 0.00 C ATOM 525 C GLN A 37 -11.359 -16.158 -2.096 1.00 0.00 C ATOM 526 O GLN A 37 -12.044 -15.835 -1.124 1.00 0.00 O ATOM 527 CB GLN A 37 -8.925 -16.378 -1.356 1.00 0.00 C ATOM 528 CG GLN A 37 -7.771 -17.326 -0.957 1.00 0.00 C ATOM 529 CD GLN A 37 -6.503 -16.599 -0.503 1.00 0.00 C ATOM 530 OE1 GLN A 37 -5.606 -16.310 -1.304 1.00 0.00 O ATOM 531 NE2 GLN A 37 -6.421 -16.287 0.782 1.00 0.00 N ATOM 0 H GLN A 37 -8.946 -17.435 -3.588 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.482 -17.875 -1.195 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.564 -15.674 -2.106 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.222 -15.793 -0.486 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.111 -17.979 -0.154 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.528 -17.965 -1.806 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.178 -16.539 1.417 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.601 -15.794 1.136 1.00 0.00 H new ATOM 540 N HIS A 38 -11.600 -15.721 -3.342 1.00 0.00 N ATOM 541 CA HIS A 38 -12.727 -14.833 -3.692 1.00 0.00 C ATOM 542 C HIS A 38 -14.031 -15.636 -3.760 1.00 0.00 C ATOM 543 O HIS A 38 -15.076 -15.157 -3.323 1.00 0.00 O ATOM 544 CB HIS A 38 -12.451 -14.135 -5.043 1.00 0.00 C ATOM 545 CG HIS A 38 -13.426 -13.040 -5.411 1.00 0.00 C ATOM 546 ND1 HIS A 38 -13.234 -11.747 -4.990 1.00 0.00 N ATOM 547 CD2 HIS A 38 -14.548 -13.089 -6.168 1.00 0.00 C ATOM 548 CE1 HIS A 38 -14.232 -11.046 -5.492 1.00 0.00 C ATOM 549 NE2 HIS A 38 -15.056 -11.814 -6.211 1.00 0.00 N ATOM 0 H HIS A 38 -11.018 -15.973 -4.141 1.00 0.00 H new ATOM 0 HA HIS A 38 -12.830 -14.070 -2.920 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.447 -13.712 -5.017 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.460 -14.888 -5.831 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -12.473 -11.399 -4.407 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -14.964 -13.964 -6.646 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.366 -9.985 -5.341 1.00 0.00 H new ATOM 557 N LEU A 39 -13.936 -16.880 -4.274 1.00 0.00 N ATOM 558 CA LEU A 39 -15.083 -17.810 -4.414 1.00 0.00 C ATOM 559 C LEU A 39 -15.515 -18.392 -3.049 1.00 0.00 C ATOM 560 O LEU A 39 -16.443 -19.203 -2.982 1.00 0.00 O ATOM 561 CB LEU A 39 -14.741 -18.941 -5.423 1.00 0.00 C ATOM 562 CG LEU A 39 -14.508 -18.489 -6.909 1.00 0.00 C ATOM 563 CD1 LEU A 39 -14.040 -19.666 -7.797 1.00 0.00 C ATOM 564 CD2 LEU A 39 -15.765 -17.803 -7.500 1.00 0.00 C ATOM 0 H LEU A 39 -13.056 -17.273 -4.607 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.929 -17.244 -4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -13.844 -19.453 -5.075 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -15.550 -19.671 -5.409 1.00 0.00 H new ATOM 0 HG LEU A 39 -13.707 -17.750 -6.898 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -13.889 -19.314 -8.818 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -13.103 -20.065 -7.409 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -14.798 -20.450 -7.791 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -15.566 -17.504 -8.529 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -16.603 -18.500 -7.480 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.011 -16.922 -6.907 1.00 0.00 H new ATOM 576 N MET A 40 -14.818 -17.969 -1.971 1.00 0.00 N ATOM 577 CA MET A 40 -15.211 -18.236 -0.574 1.00 0.00 C ATOM 578 C MET A 40 -16.340 -17.269 -0.136 1.00 0.00 C ATOM 579 O MET A 40 -16.980 -17.492 0.891 1.00 0.00 O ATOM 580 CB MET A 40 -13.981 -18.101 0.369 1.00 0.00 C ATOM 581 CG MET A 40 -12.788 -18.982 -0.021 1.00 0.00 C ATOM 582 SD MET A 40 -13.183 -20.742 -0.060 1.00 0.00 S ATOM 583 CE MET A 40 -11.662 -21.424 -0.732 1.00 0.00 C ATOM 0 H MET A 40 -13.958 -17.427 -2.050 1.00 0.00 H new ATOM 0 HA MET A 40 -15.587 -19.257 -0.508 1.00 0.00 H new ATOM 0 HB2 MET A 40 -13.660 -17.059 0.382 1.00 0.00 H new ATOM 0 HB3 MET A 40 -14.287 -18.352 1.385 1.00 0.00 H new ATOM 0 HG2 MET A 40 -12.425 -18.676 -1.002 1.00 0.00 H new ATOM 0 HG3 MET A 40 -11.975 -18.815 0.686 1.00 0.00 H new ATOM 0 HE1 MET A 40 -11.594 -22.482 -0.478 1.00 0.00 H new ATOM 0 HE2 MET A 40 -11.660 -21.311 -1.816 1.00 0.00 H new ATOM 0 HE3 MET A 40 -10.808 -20.894 -0.310 1.00 0.00 H new ATOM 593 N ASN A 41 -16.557 -16.185 -0.922 1.00 0.00 N ATOM 594 CA ASN A 41 -17.603 -15.174 -0.660 1.00 0.00 C ATOM 595 C ASN A 41 -18.356 -14.842 -1.975 1.00 0.00 C ATOM 596 O ASN A 41 -19.515 -15.242 -2.158 1.00 0.00 O ATOM 597 CB ASN A 41 -16.968 -13.899 -0.027 1.00 0.00 C ATOM 598 CG ASN A 41 -18.009 -12.863 0.431 1.00 0.00 C ATOM 599 OD1 ASN A 41 -18.408 -11.987 -0.327 1.00 0.00 O ATOM 600 ND2 ASN A 41 -18.456 -12.960 1.675 1.00 0.00 N ATOM 0 H ASN A 41 -16.007 -15.990 -1.758 1.00 0.00 H new ATOM 0 HA ASN A 41 -18.326 -15.574 0.051 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -16.357 -14.192 0.827 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -16.300 -13.436 -0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -19.148 -12.296 2.021 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -18.108 -13.699 2.286 1.00 0.00 H new ATOM 607 N ASN A 42 -17.669 -14.148 -2.902 1.00 0.00 N ATOM 608 CA ASN A 42 -18.262 -13.631 -4.165 1.00 0.00 C ATOM 609 C ASN A 42 -17.887 -14.509 -5.378 1.00 0.00 C ATOM 610 O ASN A 42 -17.261 -15.556 -5.233 1.00 0.00 O ATOM 611 CB ASN A 42 -17.787 -12.167 -4.404 1.00 0.00 C ATOM 612 CG ASN A 42 -18.338 -11.143 -3.409 1.00 0.00 C ATOM 613 OD1 ASN A 42 -17.643 -10.204 -3.024 1.00 0.00 O ATOM 614 ND2 ASN A 42 -19.608 -11.274 -3.034 1.00 0.00 N ATOM 0 H ASN A 42 -16.679 -13.925 -2.801 1.00 0.00 H new ATOM 0 HA ASN A 42 -19.347 -13.658 -4.061 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -16.698 -12.142 -4.364 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -18.076 -11.866 -5.411 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -20.030 -10.585 -2.411 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -20.160 -12.063 -3.369 1.00 0.00 H new ATOM 621 N LYS A 43 -18.294 -14.050 -6.580 1.00 0.00 N ATOM 622 CA LYS A 43 -17.959 -14.684 -7.864 1.00 0.00 C ATOM 623 C LYS A 43 -17.785 -13.556 -8.897 1.00 0.00 C ATOM 624 O LYS A 43 -18.581 -13.403 -9.830 1.00 0.00 O ATOM 625 CB LYS A 43 -19.074 -15.694 -8.269 1.00 0.00 C ATOM 626 CG LYS A 43 -18.793 -16.493 -9.565 1.00 0.00 C ATOM 627 CD LYS A 43 -19.998 -17.360 -9.992 1.00 0.00 C ATOM 628 CE LYS A 43 -19.744 -18.143 -11.289 1.00 0.00 C ATOM 629 NZ LYS A 43 -20.917 -18.966 -11.681 1.00 0.00 N ATOM 0 H LYS A 43 -18.873 -13.216 -6.683 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.035 -15.258 -7.800 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.220 -16.398 -7.450 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -20.010 -15.149 -8.392 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -18.543 -15.801 -10.369 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -17.924 -17.133 -9.414 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -20.236 -18.061 -9.192 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -20.870 -16.720 -10.125 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -19.505 -17.446 -12.092 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -18.875 -18.789 -11.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -20.704 -19.478 -12.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -21.130 -19.649 -10.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -21.740 -18.348 -11.831 1.00 0.00 H new ATOM 643 N ASP A 44 -16.757 -12.719 -8.674 1.00 0.00 N ATOM 644 CA ASP A 44 -16.567 -11.452 -9.421 1.00 0.00 C ATOM 645 C ASP A 44 -15.091 -11.246 -9.806 1.00 0.00 C ATOM 646 O ASP A 44 -14.179 -11.825 -9.212 1.00 0.00 O ATOM 647 CB ASP A 44 -17.089 -10.245 -8.595 1.00 0.00 C ATOM 648 CG ASP A 44 -18.614 -10.295 -8.363 1.00 0.00 C ATOM 649 OD1 ASP A 44 -19.379 -9.897 -9.268 1.00 0.00 O ATOM 650 OD2 ASP A 44 -19.051 -10.775 -7.292 1.00 0.00 O ATOM 0 H ASP A 44 -16.035 -12.895 -7.976 1.00 0.00 H new ATOM 0 HA ASP A 44 -17.147 -11.519 -10.342 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -16.580 -10.222 -7.631 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -16.835 -9.320 -9.112 1.00 0.00 H new ATOM 655 N CYS A 45 -14.887 -10.385 -10.812 1.00 0.00 N ATOM 656 CA CYS A 45 -13.578 -10.133 -11.460 1.00 0.00 C ATOM 657 C CYS A 45 -12.865 -8.918 -10.825 1.00 0.00 C ATOM 658 O CYS A 45 -12.186 -8.146 -11.516 1.00 0.00 O ATOM 659 CB CYS A 45 -13.843 -9.945 -12.973 1.00 0.00 C ATOM 660 SG CYS A 45 -12.435 -9.389 -13.979 1.00 0.00 S ATOM 0 H CYS A 45 -15.641 -9.827 -11.213 1.00 0.00 H new ATOM 0 HA CYS A 45 -12.901 -10.975 -11.312 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -14.198 -10.893 -13.378 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -14.652 -9.224 -13.091 1.00 0.00 H new ATOM 0 HG CYS A 45 -11.749 -8.506 -13.315 1.00 0.00 H new ATOM 665 N PHE A 46 -13.023 -8.790 -9.485 1.00 0.00 N ATOM 666 CA PHE A 46 -12.271 -7.850 -8.628 1.00 0.00 C ATOM 667 C PHE A 46 -12.436 -6.365 -9.040 1.00 0.00 C ATOM 668 O PHE A 46 -13.343 -5.689 -8.557 1.00 0.00 O ATOM 669 CB PHE A 46 -10.767 -8.256 -8.545 1.00 0.00 C ATOM 670 CG PHE A 46 -10.529 -9.620 -7.892 1.00 0.00 C ATOM 671 CD1 PHE A 46 -10.543 -10.794 -8.648 1.00 0.00 C ATOM 672 CD2 PHE A 46 -10.289 -9.723 -6.523 1.00 0.00 C ATOM 673 CE1 PHE A 46 -10.328 -12.021 -8.055 1.00 0.00 C ATOM 674 CE2 PHE A 46 -10.074 -10.950 -5.935 1.00 0.00 C ATOM 675 CZ PHE A 46 -10.088 -12.096 -6.702 1.00 0.00 C ATOM 0 H PHE A 46 -13.693 -9.352 -8.961 1.00 0.00 H new ATOM 0 HA PHE A 46 -12.709 -7.928 -7.633 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -10.348 -8.267 -9.551 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -10.226 -7.495 -7.983 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -10.725 -10.741 -9.711 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -10.271 -8.830 -5.916 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -10.348 -12.921 -8.652 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -9.894 -11.015 -4.872 1.00 0.00 H new ATOM 0 HZ PHE A 46 -9.910 -13.056 -6.239 1.00 0.00 H new ATOM 685 N PHE A 47 -11.588 -5.902 -9.995 1.00 0.00 N ATOM 686 CA PHE A 47 -11.391 -4.465 -10.335 1.00 0.00 C ATOM 687 C PHE A 47 -12.393 -3.962 -11.397 1.00 0.00 C ATOM 688 O PHE A 47 -12.046 -3.225 -12.323 1.00 0.00 O ATOM 689 CB PHE A 47 -9.943 -4.275 -10.828 1.00 0.00 C ATOM 690 CG PHE A 47 -8.889 -4.665 -9.794 1.00 0.00 C ATOM 691 CD1 PHE A 47 -8.641 -3.838 -8.697 1.00 0.00 C ATOM 692 CD2 PHE A 47 -8.161 -5.852 -9.902 1.00 0.00 C ATOM 693 CE1 PHE A 47 -7.707 -4.181 -7.748 1.00 0.00 C ATOM 694 CE2 PHE A 47 -7.223 -6.191 -8.951 1.00 0.00 C ATOM 695 CZ PHE A 47 -6.998 -5.355 -7.873 1.00 0.00 C ATOM 0 H PHE A 47 -11.012 -6.526 -10.560 1.00 0.00 H new ATOM 0 HA PHE A 47 -11.573 -3.872 -9.439 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -9.794 -4.870 -11.729 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -9.797 -3.232 -11.107 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -9.191 -2.915 -8.592 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -8.335 -6.511 -10.740 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -7.529 -3.530 -6.905 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -6.664 -7.110 -9.048 1.00 0.00 H new ATOM 0 HZ PHE A 47 -6.264 -5.623 -7.127 1.00 0.00 H new ATOM 705 N CYS A 48 -13.642 -4.347 -11.186 1.00 0.00 N ATOM 706 CA CYS A 48 -14.803 -4.038 -12.042 1.00 0.00 C ATOM 707 C CYS A 48 -16.026 -4.778 -11.466 1.00 0.00 C ATOM 708 O CYS A 48 -17.155 -4.295 -11.564 1.00 0.00 O ATOM 709 CB CYS A 48 -14.590 -4.493 -13.506 1.00 0.00 C ATOM 710 SG CYS A 48 -14.544 -6.302 -13.669 1.00 0.00 S ATOM 0 H CYS A 48 -13.898 -4.912 -10.376 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.947 -2.958 -12.051 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -15.392 -4.095 -14.128 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -13.657 -4.073 -13.882 1.00 0.00 H new ATOM 0 HG CYS A 48 -14.172 -6.620 -14.873 1.00 0.00 H new ATOM 715 N LYS A 49 -15.748 -5.968 -10.858 1.00 0.00 N ATOM 716 CA LYS A 49 -16.751 -6.881 -10.267 1.00 0.00 C ATOM 717 C LYS A 49 -17.729 -7.428 -11.326 1.00 0.00 C ATOM 718 O LYS A 49 -18.932 -7.577 -11.073 1.00 0.00 O ATOM 719 CB LYS A 49 -17.501 -6.231 -9.058 1.00 0.00 C ATOM 720 CG LYS A 49 -16.595 -5.816 -7.880 1.00 0.00 C ATOM 721 CD LYS A 49 -17.370 -5.286 -6.639 1.00 0.00 C ATOM 722 CE LYS A 49 -18.210 -4.011 -6.894 1.00 0.00 C ATOM 723 NZ LYS A 49 -19.503 -4.289 -7.574 1.00 0.00 N ATOM 0 H LYS A 49 -14.795 -6.320 -10.767 1.00 0.00 H new ATOM 0 HA LYS A 49 -16.202 -7.736 -9.872 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -18.038 -5.351 -9.412 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -18.249 -6.934 -8.692 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.992 -6.673 -7.580 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -15.905 -5.044 -8.221 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -18.031 -6.074 -6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.655 -5.080 -5.843 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -18.406 -3.516 -5.943 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -17.629 -3.316 -7.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -19.502 -3.848 -8.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -19.629 -5.317 -7.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -20.283 -3.897 -7.010 1.00 0.00 H new ATOM 737 N THR A 50 -17.190 -7.728 -12.520 1.00 0.00 N ATOM 738 CA THR A 50 -17.907 -8.514 -13.528 1.00 0.00 C ATOM 739 C THR A 50 -17.967 -9.971 -13.050 1.00 0.00 C ATOM 740 O THR A 50 -16.931 -10.523 -12.675 1.00 0.00 O ATOM 741 CB THR A 50 -17.189 -8.465 -14.916 1.00 0.00 C ATOM 742 OG1 THR A 50 -16.814 -7.120 -15.230 1.00 0.00 O ATOM 743 CG2 THR A 50 -18.074 -9.022 -16.047 1.00 0.00 C ATOM 0 H THR A 50 -16.256 -7.435 -12.807 1.00 0.00 H new ATOM 0 HA THR A 50 -18.906 -8.095 -13.650 1.00 0.00 H new ATOM 0 HB THR A 50 -16.302 -9.094 -14.840 1.00 0.00 H new ATOM 0 HG1 THR A 50 -15.924 -6.935 -14.864 1.00 0.00 H new ATOM 0 HG21 THR A 50 -17.534 -8.968 -16.992 1.00 0.00 H new ATOM 0 HG22 THR A 50 -18.327 -10.060 -15.833 1.00 0.00 H new ATOM 0 HG23 THR A 50 -18.988 -8.433 -16.117 1.00 0.00 H new ATOM 751 N THR A 51 -19.160 -10.579 -13.046 1.00 0.00 N ATOM 752 CA THR A 51 -19.346 -11.981 -12.639 1.00 0.00 C ATOM 753 C THR A 51 -18.464 -12.918 -13.499 1.00 0.00 C ATOM 754 O THR A 51 -18.410 -12.773 -14.732 1.00 0.00 O ATOM 755 CB THR A 51 -20.849 -12.384 -12.741 1.00 0.00 C ATOM 756 OG1 THR A 51 -21.634 -11.453 -11.965 1.00 0.00 O ATOM 757 CG2 THR A 51 -21.119 -13.828 -12.254 1.00 0.00 C ATOM 0 H THR A 51 -20.024 -10.115 -13.324 1.00 0.00 H new ATOM 0 HA THR A 51 -19.036 -12.084 -11.599 1.00 0.00 H new ATOM 0 HB THR A 51 -21.131 -12.350 -13.793 1.00 0.00 H new ATOM 0 HG1 THR A 51 -22.582 -11.696 -12.023 1.00 0.00 H new ATOM 0 HG21 THR A 51 -22.182 -14.051 -12.349 1.00 0.00 H new ATOM 0 HG22 THR A 51 -20.545 -14.530 -12.860 1.00 0.00 H new ATOM 0 HG23 THR A 51 -20.820 -13.922 -11.210 1.00 0.00 H new ATOM 765 N ILE A 52 -17.738 -13.834 -12.827 1.00 0.00 N ATOM 766 CA ILE A 52 -16.770 -14.731 -13.482 1.00 0.00 C ATOM 767 C ILE A 52 -17.472 -15.665 -14.484 1.00 0.00 C ATOM 768 O ILE A 52 -18.290 -16.500 -14.090 1.00 0.00 O ATOM 769 CB ILE A 52 -15.967 -15.590 -12.431 1.00 0.00 C ATOM 770 CG1 ILE A 52 -15.198 -14.671 -11.433 1.00 0.00 C ATOM 771 CG2 ILE A 52 -14.992 -16.572 -13.130 1.00 0.00 C ATOM 772 CD1 ILE A 52 -14.076 -13.836 -12.057 1.00 0.00 C ATOM 0 H ILE A 52 -17.807 -13.971 -11.819 1.00 0.00 H new ATOM 0 HA ILE A 52 -16.065 -14.097 -14.019 1.00 0.00 H new ATOM 0 HB ILE A 52 -16.690 -16.180 -11.868 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -15.912 -13.997 -10.959 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -14.773 -15.292 -10.644 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -14.454 -17.149 -12.377 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -15.556 -17.249 -13.772 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -14.279 -16.010 -13.733 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -13.601 -13.230 -11.285 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -13.336 -14.499 -12.505 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -14.492 -13.184 -12.825 1.00 0.00 H new ATOM 784 N VAL A 53 -17.163 -15.469 -15.778 1.00 0.00 N ATOM 785 CA VAL A 53 -17.574 -16.381 -16.853 1.00 0.00 C ATOM 786 C VAL A 53 -16.664 -17.622 -16.825 1.00 0.00 C ATOM 787 O VAL A 53 -17.151 -18.752 -16.693 1.00 0.00 O ATOM 788 CB VAL A 53 -17.506 -15.674 -18.260 1.00 0.00 C ATOM 789 CG1 VAL A 53 -17.920 -16.628 -19.413 1.00 0.00 C ATOM 790 CG2 VAL A 53 -18.367 -14.383 -18.263 1.00 0.00 C ATOM 0 H VAL A 53 -16.620 -14.670 -16.106 1.00 0.00 H new ATOM 0 HA VAL A 53 -18.610 -16.679 -16.692 1.00 0.00 H new ATOM 0 HB VAL A 53 -16.467 -15.396 -18.438 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -17.858 -16.098 -20.364 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -17.250 -17.488 -19.432 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -18.943 -16.969 -19.254 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -18.308 -13.908 -19.243 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -19.404 -14.637 -18.045 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -17.994 -13.695 -17.504 1.00 0.00 H new ATOM 800 N SER A 54 -15.337 -17.394 -16.931 1.00 0.00 N ATOM 801 CA SER A 54 -14.324 -18.465 -16.876 1.00 0.00 C ATOM 802 C SER A 54 -12.971 -17.924 -16.363 1.00 0.00 C ATOM 803 O SER A 54 -12.519 -16.836 -16.769 1.00 0.00 O ATOM 804 CB SER A 54 -14.135 -19.110 -18.273 1.00 0.00 C ATOM 805 OG SER A 54 -15.336 -19.706 -18.749 1.00 0.00 O ATOM 0 H SER A 54 -14.940 -16.463 -17.057 1.00 0.00 H new ATOM 0 HA SER A 54 -14.681 -19.223 -16.179 1.00 0.00 H new ATOM 0 HB2 SER A 54 -13.801 -18.351 -18.981 1.00 0.00 H new ATOM 0 HB3 SER A 54 -13.351 -19.865 -18.221 1.00 0.00 H new ATOM 0 HG SER A 54 -15.178 -20.100 -19.632 1.00 0.00 H new ATOM 811 N VAL A 55 -12.341 -18.699 -15.455 1.00 0.00 N ATOM 812 CA VAL A 55 -10.964 -18.468 -14.991 1.00 0.00 C ATOM 813 C VAL A 55 -10.011 -19.341 -15.824 1.00 0.00 C ATOM 814 O VAL A 55 -9.975 -20.568 -15.653 1.00 0.00 O ATOM 815 CB VAL A 55 -10.785 -18.826 -13.461 1.00 0.00 C ATOM 816 CG1 VAL A 55 -9.340 -18.556 -12.972 1.00 0.00 C ATOM 817 CG2 VAL A 55 -11.813 -18.078 -12.589 1.00 0.00 C ATOM 0 H VAL A 55 -12.782 -19.510 -15.021 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.738 -17.409 -15.114 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.969 -19.895 -13.357 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.259 -18.815 -11.916 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.641 -19.162 -13.549 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.102 -17.501 -13.106 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -11.665 -18.345 -11.543 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -11.681 -17.003 -12.712 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -12.821 -18.357 -12.895 1.00 0.00 H new ATOM 827 N GLU A 56 -9.290 -18.708 -16.750 1.00 0.00 N ATOM 828 CA GLU A 56 -8.219 -19.352 -17.529 1.00 0.00 C ATOM 829 C GLU A 56 -6.873 -19.034 -16.877 1.00 0.00 C ATOM 830 O GLU A 56 -6.717 -17.965 -16.303 1.00 0.00 O ATOM 831 CB GLU A 56 -8.247 -18.837 -18.994 1.00 0.00 C ATOM 832 CG GLU A 56 -9.480 -19.277 -19.801 1.00 0.00 C ATOM 833 CD GLU A 56 -9.483 -20.781 -20.122 1.00 0.00 C ATOM 834 OE1 GLU A 56 -8.811 -21.194 -21.082 1.00 0.00 O ATOM 835 OE2 GLU A 56 -10.129 -21.561 -19.403 1.00 0.00 O ATOM 0 H GLU A 56 -9.430 -17.726 -16.986 1.00 0.00 H new ATOM 0 HA GLU A 56 -8.368 -20.432 -17.542 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -8.205 -17.748 -18.984 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -7.350 -19.186 -19.506 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -10.381 -19.029 -19.241 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -9.518 -18.712 -20.733 1.00 0.00 H new ATOM 842 N ASP A 57 -5.916 -19.969 -16.944 1.00 0.00 N ATOM 843 CA ASP A 57 -4.538 -19.708 -16.497 1.00 0.00 C ATOM 844 C ASP A 57 -3.828 -18.836 -17.549 1.00 0.00 C ATOM 845 O ASP A 57 -3.588 -19.283 -18.672 1.00 0.00 O ATOM 846 CB ASP A 57 -3.760 -21.028 -16.217 1.00 0.00 C ATOM 847 CG ASP A 57 -4.079 -21.618 -14.832 1.00 0.00 C ATOM 848 OD1 ASP A 57 -5.057 -22.389 -14.702 1.00 0.00 O ATOM 849 OD2 ASP A 57 -3.365 -21.290 -13.857 1.00 0.00 O ATOM 0 H ASP A 57 -6.069 -20.912 -17.302 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.567 -19.170 -15.550 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.006 -21.761 -16.986 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.689 -20.837 -16.289 1.00 0.00 H new ATOM 854 N TRP A 58 -3.523 -17.581 -17.168 1.00 0.00 N ATOM 855 CA TRP A 58 -2.960 -16.574 -18.077 1.00 0.00 C ATOM 856 C TRP A 58 -1.467 -16.849 -18.360 1.00 0.00 C ATOM 857 O TRP A 58 -0.688 -17.096 -17.433 1.00 0.00 O ATOM 858 CB TRP A 58 -3.137 -15.153 -17.479 1.00 0.00 C ATOM 859 CG TRP A 58 -2.598 -14.057 -18.374 1.00 0.00 C ATOM 860 CD1 TRP A 58 -3.137 -13.612 -19.550 1.00 0.00 C ATOM 861 CD2 TRP A 58 -1.399 -13.292 -18.171 1.00 0.00 C ATOM 862 NE1 TRP A 58 -2.341 -12.636 -20.091 1.00 0.00 N ATOM 863 CE2 TRP A 58 -1.271 -12.419 -19.262 1.00 0.00 C ATOM 864 CE3 TRP A 58 -0.419 -13.279 -17.178 1.00 0.00 C ATOM 865 CZ2 TRP A 58 -0.212 -11.528 -19.375 1.00 0.00 C ATOM 866 CZ3 TRP A 58 0.632 -12.395 -17.286 1.00 0.00 C ATOM 867 CH2 TRP A 58 0.734 -11.537 -18.384 1.00 0.00 C ATOM 0 H TRP A 58 -3.662 -17.239 -16.217 1.00 0.00 H new ATOM 0 HA TRP A 58 -3.500 -16.634 -19.022 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -4.196 -14.973 -17.293 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -2.632 -15.106 -16.514 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -4.055 -13.976 -19.988 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -2.517 -12.149 -20.970 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.483 -13.953 -16.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -0.137 -10.852 -20.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.386 -12.365 -16.513 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.577 -10.866 -18.453 1.00 0.00 H new