USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 463 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 1 GLY N :NH3+ -165:sc= 0.115 (180deg=0) USER MOD Set 1.2: A 63 ASN : amide:sc= -0.139 X(o=-0.024,f=0) USER MOD Set 2.1: A 6 SER OG : rot 123:sc= 0.00363 USER MOD Set 2.2: A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -133:sc= 0.111 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 81:sc= 1.22 USER MOD Single : A 15 THR OG1 : rot -73:sc= 1.29 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0537 USER MOD Single : A 18 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.19) USER MOD Single : A 21 THR OG1 : rot -44:sc= 1.1 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= 0.00892 F(o=-0.62,f=0.0089) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0572) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0.00403 USER MOD Single : A 44 ASN : amide:sc= -0.0299 X(o=-0.03,f=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0.074) USER MOD Single : A 49 GLN : amide:sc= 0.0186 X(o=0.019,f=-0.41) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -167:sc= 0.597 USER MOD Single : A 54 HIS :FLIP no HE2:sc= 0.073 F(o=-1.1,f=0.073) USER MOD Single : A 55 LYS NZ :NH3+ 166:sc= -0.0129 (180deg=-0.264) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= -0.128 X(o=-0.13,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.375 -10.227 5.207 1.00 0.00 N ATOM 2 CA GLY A 1 -8.182 -10.102 6.083 1.00 0.00 C ATOM 3 C GLY A 1 -8.518 -10.520 7.476 1.00 0.00 C ATOM 4 O GLY A 1 -9.146 -9.783 8.233 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.080 -10.183 4.211 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.846 -11.136 5.389 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.036 -9.449 5.407 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.372 -10.720 5.696 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.827 -9.072 6.081 1.00 0.00 H new ATOM 10 N ASP A 2 -8.114 -11.739 7.864 1.00 0.00 N ATOM 11 CA ASP A 2 -8.509 -12.370 9.106 1.00 0.00 C ATOM 12 C ASP A 2 -7.475 -13.437 9.425 1.00 0.00 C ATOM 13 O ASP A 2 -7.788 -14.604 9.665 1.00 0.00 O ATOM 14 CB ASP A 2 -9.878 -13.097 8.973 1.00 0.00 C ATOM 15 CG ASP A 2 -11.008 -12.137 8.652 1.00 0.00 C ATOM 16 OD1 ASP A 2 -11.508 -11.955 7.555 1.00 0.00 O ATOM 17 OD2 ASP A 2 -11.429 -11.457 9.755 1.00 0.00 O ATOM 0 H ASP A 2 -7.489 -12.316 7.301 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.586 -11.601 9.875 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -9.812 -13.852 8.190 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.101 -13.620 9.903 1.00 0.00 H new ATOM 23 N ASP A 3 -6.195 -13.043 9.449 1.00 0.00 N ATOM 24 CA ASP A 3 -5.092 -13.902 9.816 1.00 0.00 C ATOM 25 C ASP A 3 -3.914 -13.065 10.287 1.00 0.00 C ATOM 26 O ASP A 3 -3.547 -13.094 11.460 1.00 0.00 O ATOM 27 CB ASP A 3 -4.708 -14.870 8.657 1.00 0.00 C ATOM 28 CG ASP A 3 -3.964 -16.093 9.179 1.00 0.00 C ATOM 29 OD1 ASP A 3 -4.199 -16.682 10.220 1.00 0.00 O ATOM 30 OD2 ASP A 3 -2.989 -16.514 8.318 1.00 0.00 O ATOM 0 H ASP A 3 -5.905 -12.096 9.206 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.404 -14.535 10.647 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -5.609 -15.187 8.132 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -4.085 -14.345 7.933 1.00 0.00 H new ATOM 36 N VAL A 4 -3.297 -12.292 9.382 1.00 0.00 N ATOM 37 CA VAL A 4 -2.110 -11.504 9.637 1.00 0.00 C ATOM 38 C VAL A 4 -2.447 -10.063 9.312 1.00 0.00 C ATOM 39 O VAL A 4 -3.086 -9.781 8.302 1.00 0.00 O ATOM 40 CB VAL A 4 -0.938 -11.931 8.763 1.00 0.00 C ATOM 41 CG1 VAL A 4 0.381 -11.374 9.323 1.00 0.00 C ATOM 42 CG2 VAL A 4 -0.844 -13.464 8.726 1.00 0.00 C ATOM 0 H VAL A 4 -3.632 -12.204 8.423 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.815 -11.640 10.678 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.102 -11.541 7.759 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.208 -11.689 8.687 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.335 -10.285 9.347 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.536 -11.753 10.333 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.004 -13.762 8.099 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.695 -13.844 9.737 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.766 -13.875 8.316 1.00 0.00 H new ATOM 52 N LYS A 5 -2.033 -9.103 10.157 1.00 0.00 N ATOM 53 CA LYS A 5 -2.375 -7.700 10.010 1.00 0.00 C ATOM 54 C LYS A 5 -1.252 -6.904 9.372 1.00 0.00 C ATOM 55 O LYS A 5 -1.178 -5.673 9.452 1.00 0.00 O ATOM 56 CB LYS A 5 -2.680 -7.111 11.394 1.00 0.00 C ATOM 57 CG LYS A 5 -3.832 -7.807 12.131 1.00 0.00 C ATOM 58 CD LYS A 5 -4.004 -7.230 13.540 1.00 0.00 C ATOM 59 CE LYS A 5 -4.925 -8.065 14.422 1.00 0.00 C ATOM 60 NZ LYS A 5 -4.979 -7.485 15.779 1.00 0.00 N ATOM 0 H LYS A 5 -1.444 -9.295 10.968 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.246 -7.635 9.357 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.782 -7.170 12.008 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.921 -6.054 11.282 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.757 -7.684 11.568 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.636 -8.877 12.193 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.027 -7.154 14.016 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.402 -6.218 13.465 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.925 -8.098 13.991 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.565 -9.093 14.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.855 -8.239 16.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.220 -6.783 15.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.900 -7.024 15.923 1.00 0.00 H new ATOM 74 N SER A 6 -0.352 -7.637 8.707 1.00 0.00 N ATOM 75 CA SER A 6 0.729 -7.159 7.864 1.00 0.00 C ATOM 76 C SER A 6 0.277 -6.290 6.705 1.00 0.00 C ATOM 77 O SER A 6 -0.909 -6.176 6.384 1.00 0.00 O ATOM 78 CB SER A 6 1.633 -8.319 7.365 1.00 0.00 C ATOM 79 OG SER A 6 0.912 -9.282 6.591 1.00 0.00 O ATOM 0 H SER A 6 -0.369 -8.656 8.753 1.00 0.00 H new ATOM 0 HA SER A 6 1.320 -6.512 8.512 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.445 -7.910 6.764 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.089 -8.814 8.222 1.00 0.00 H new ATOM 0 HG SER A 6 1.329 -9.371 5.709 1.00 0.00 H new ATOM 85 N ALA A 7 1.229 -5.633 6.024 1.00 0.00 N ATOM 86 CA ALA A 7 0.976 -4.904 4.801 1.00 0.00 C ATOM 87 C ALA A 7 0.398 -5.774 3.687 1.00 0.00 C ATOM 88 O ALA A 7 0.431 -7.002 3.713 1.00 0.00 O ATOM 89 CB ALA A 7 2.300 -4.270 4.333 1.00 0.00 C ATOM 0 H ALA A 7 2.204 -5.601 6.323 1.00 0.00 H new ATOM 0 HA ALA A 7 0.224 -4.145 5.016 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.131 -3.715 3.410 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.671 -3.592 5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.036 -5.054 4.155 1.00 0.00 H new ATOM 95 N CYS A 8 -0.194 -5.153 2.666 1.00 0.00 N ATOM 96 CA CYS A 8 -0.646 -5.882 1.506 1.00 0.00 C ATOM 97 C CYS A 8 -0.477 -4.988 0.302 1.00 0.00 C ATOM 98 O CYS A 8 -0.548 -3.761 0.428 1.00 0.00 O ATOM 99 CB CYS A 8 -2.102 -6.409 1.666 1.00 0.00 C ATOM 100 SG CYS A 8 -3.426 -5.165 1.459 1.00 0.00 S ATOM 0 H CYS A 8 -0.366 -4.148 2.629 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.042 -6.780 1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.262 -7.206 0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.200 -6.855 2.656 1.00 0.00 H new ATOM 105 N CYS A 9 -0.231 -5.561 -0.894 1.00 0.00 N ATOM 106 CA CYS A 9 -0.100 -4.722 -2.057 1.00 0.00 C ATOM 107 C CYS A 9 -0.310 -5.490 -3.343 1.00 0.00 C ATOM 108 O CYS A 9 0.300 -6.526 -3.559 1.00 0.00 O ATOM 109 CB CYS A 9 1.304 -4.074 -2.111 1.00 0.00 C ATOM 110 SG CYS A 9 1.371 -2.727 -3.323 1.00 0.00 S ATOM 0 H CYS A 9 -0.126 -6.562 -1.057 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.872 -3.957 -1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.567 -3.691 -1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.045 -4.831 -2.366 1.00 0.00 H new ATOM 115 N ASP A 10 -1.157 -4.988 -4.265 1.00 0.00 N ATOM 116 CA ASP A 10 -1.267 -5.541 -5.606 1.00 0.00 C ATOM 117 C ASP A 10 -0.431 -4.824 -6.666 1.00 0.00 C ATOM 118 O ASP A 10 -0.064 -5.408 -7.678 1.00 0.00 O ATOM 119 CB ASP A 10 -2.750 -5.579 -6.033 1.00 0.00 C ATOM 120 CG ASP A 10 -3.418 -4.229 -5.966 1.00 0.00 C ATOM 121 OD1 ASP A 10 -3.712 -3.691 -4.918 1.00 0.00 O ATOM 122 OD2 ASP A 10 -3.629 -3.642 -7.182 1.00 0.00 O ATOM 0 H ASP A 10 -1.774 -4.194 -4.091 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.854 -6.548 -5.547 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.819 -5.962 -7.051 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.289 -6.277 -5.392 1.00 0.00 H new ATOM 128 N THR A 11 -0.127 -3.534 -6.461 1.00 0.00 N ATOM 129 CA THR A 11 0.358 -2.662 -7.521 1.00 0.00 C ATOM 130 C THR A 11 1.057 -1.504 -6.862 1.00 0.00 C ATOM 131 O THR A 11 0.567 -0.903 -5.902 1.00 0.00 O ATOM 132 CB THR A 11 -0.759 -2.050 -8.360 1.00 0.00 C ATOM 133 OG1 THR A 11 -1.594 -3.050 -8.936 1.00 0.00 O ATOM 134 CG2 THR A 11 -0.230 -1.203 -9.518 1.00 0.00 C ATOM 0 H THR A 11 -0.213 -3.074 -5.555 1.00 0.00 H new ATOM 0 HA THR A 11 0.992 -3.265 -8.171 1.00 0.00 H new ATOM 0 HB THR A 11 -1.319 -1.425 -7.664 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.243 -3.359 -8.269 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.068 -0.792 -10.081 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.377 -0.388 -9.125 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.379 -1.824 -10.175 1.00 0.00 H new ATOM 142 N CYS A 12 2.246 -1.136 -7.369 1.00 0.00 N ATOM 143 CA CYS A 12 3.167 -0.355 -6.594 1.00 0.00 C ATOM 144 C CYS A 12 4.153 0.423 -7.424 1.00 0.00 C ATOM 145 O CYS A 12 4.749 -0.060 -8.385 1.00 0.00 O ATOM 146 CB CYS A 12 3.946 -1.272 -5.618 1.00 0.00 C ATOM 147 SG CYS A 12 5.059 -2.509 -6.353 1.00 0.00 S ATOM 0 H CYS A 12 2.571 -1.375 -8.306 1.00 0.00 H new ATOM 0 HA CYS A 12 2.562 0.372 -6.052 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.535 -0.638 -4.956 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.221 -1.797 -4.995 1.00 0.00 H new ATOM 152 N LEU A 13 4.301 1.703 -7.059 1.00 0.00 N ATOM 153 CA LEU A 13 5.289 2.600 -7.580 1.00 0.00 C ATOM 154 C LEU A 13 6.575 2.418 -6.821 1.00 0.00 C ATOM 155 O LEU A 13 6.693 2.774 -5.646 1.00 0.00 O ATOM 156 CB LEU A 13 4.802 4.056 -7.496 1.00 0.00 C ATOM 157 CG LEU A 13 5.801 5.121 -7.997 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.863 5.117 -9.530 1.00 0.00 C ATOM 159 CD2 LEU A 13 5.414 6.518 -7.489 1.00 0.00 C ATOM 0 H LEU A 13 3.700 2.141 -6.361 1.00 0.00 H new ATOM 0 HA LEU A 13 5.462 2.372 -8.632 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.882 4.147 -8.073 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.551 4.278 -6.459 1.00 0.00 H new ATOM 0 HG LEU A 13 6.786 4.872 -7.602 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.572 5.873 -9.867 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.186 4.136 -9.879 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.876 5.339 -9.935 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.133 7.251 -7.856 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.418 6.774 -7.851 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.415 6.522 -6.399 1.00 0.00 H new ATOM 171 N CYS A 14 7.588 1.852 -7.481 1.00 0.00 N ATOM 172 CA CYS A 14 8.915 1.764 -6.938 1.00 0.00 C ATOM 173 C CYS A 14 9.767 2.921 -7.357 1.00 0.00 C ATOM 174 O CYS A 14 9.843 3.306 -8.523 1.00 0.00 O ATOM 175 CB CYS A 14 9.641 0.445 -7.266 1.00 0.00 C ATOM 176 SG CYS A 14 9.043 -0.955 -6.277 1.00 0.00 S ATOM 0 H CYS A 14 7.494 1.444 -8.411 1.00 0.00 H new ATOM 0 HA CYS A 14 8.770 1.791 -5.858 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.511 0.218 -8.324 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.710 0.573 -7.097 1.00 0.00 H new ATOM 181 N THR A 15 10.484 3.473 -6.375 1.00 0.00 N ATOM 182 CA THR A 15 11.492 4.484 -6.612 1.00 0.00 C ATOM 183 C THR A 15 12.739 3.886 -7.202 1.00 0.00 C ATOM 184 O THR A 15 13.152 2.764 -6.895 1.00 0.00 O ATOM 185 CB THR A 15 11.910 5.257 -5.378 1.00 0.00 C ATOM 186 OG1 THR A 15 12.291 4.410 -4.299 1.00 0.00 O ATOM 187 CG2 THR A 15 10.723 6.104 -4.908 1.00 0.00 C ATOM 0 H THR A 15 10.374 3.223 -5.392 1.00 0.00 H new ATOM 0 HA THR A 15 11.010 5.175 -7.303 1.00 0.00 H new ATOM 0 HB THR A 15 12.772 5.865 -5.653 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.493 3.989 -3.916 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.007 6.667 -4.019 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.434 6.796 -5.699 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.882 5.452 -4.671 1.00 0.00 H new ATOM 195 N ARG A 16 13.380 4.640 -8.102 1.00 0.00 N ATOM 196 CA ARG A 16 14.726 4.381 -8.542 1.00 0.00 C ATOM 197 C ARG A 16 15.670 4.967 -7.508 1.00 0.00 C ATOM 198 O ARG A 16 15.660 6.170 -7.248 1.00 0.00 O ATOM 199 CB ARG A 16 14.955 4.912 -9.966 1.00 0.00 C ATOM 200 CG ARG A 16 13.991 4.236 -10.956 1.00 0.00 C ATOM 201 CD ARG A 16 14.184 4.668 -12.412 1.00 0.00 C ATOM 202 NE ARG A 16 13.101 4.015 -13.218 1.00 0.00 N ATOM 203 CZ ARG A 16 13.014 4.161 -14.574 1.00 0.00 C ATOM 204 NH1 ARG A 16 13.998 4.792 -15.271 1.00 0.00 N ATOM 205 NH2 ARG A 16 11.920 3.676 -15.229 1.00 0.00 N ATOM 0 H ARG A 16 12.958 5.457 -8.543 1.00 0.00 H new ATOM 0 HA ARG A 16 14.919 3.311 -8.613 1.00 0.00 H new ATOM 0 HB2 ARG A 16 14.807 5.992 -9.986 1.00 0.00 H new ATOM 0 HB3 ARG A 16 15.986 4.726 -10.268 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.118 3.155 -10.889 1.00 0.00 H new ATOM 0 HG3 ARG A 16 12.966 4.456 -10.656 1.00 0.00 H new ATOM 0 HD2 ARG A 16 14.129 5.753 -12.502 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.167 4.368 -12.775 1.00 0.00 H new ATOM 0 HE ARG A 16 12.406 3.443 -12.738 1.00 0.00 H new ATOM 0 HH11 ARG A 16 14.813 5.162 -14.781 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.921 4.894 -16.283 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.178 3.210 -14.707 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.844 3.779 -16.241 1.00 0.00 H new ATOM 219 N SER A 17 16.451 4.113 -6.837 1.00 0.00 N ATOM 220 CA SER A 17 17.204 4.469 -5.654 1.00 0.00 C ATOM 221 C SER A 17 17.996 3.253 -5.269 1.00 0.00 C ATOM 222 O SER A 17 17.961 2.229 -5.949 1.00 0.00 O ATOM 223 CB SER A 17 16.302 4.890 -4.451 1.00 0.00 C ATOM 224 OG SER A 17 17.010 5.566 -3.404 1.00 0.00 O ATOM 0 H SER A 17 16.572 3.139 -7.115 1.00 0.00 H new ATOM 0 HA SER A 17 17.830 5.331 -5.883 1.00 0.00 H new ATOM 0 HB2 SER A 17 15.506 5.539 -4.816 1.00 0.00 H new ATOM 0 HB3 SER A 17 15.825 4.001 -4.039 1.00 0.00 H new ATOM 0 HG SER A 17 16.386 5.801 -2.686 1.00 0.00 H new ATOM 230 N GLN A 18 18.728 3.326 -4.165 1.00 0.00 N ATOM 231 CA GLN A 18 19.500 2.231 -3.651 1.00 0.00 C ATOM 232 C GLN A 18 19.716 2.442 -2.153 1.00 0.00 C ATOM 233 O GLN A 18 20.502 3.310 -1.777 1.00 0.00 O ATOM 234 CB GLN A 18 20.845 2.134 -4.392 1.00 0.00 C ATOM 235 CG GLN A 18 21.367 0.684 -4.522 1.00 0.00 C ATOM 236 CD GLN A 18 21.632 0.018 -3.172 1.00 0.00 C ATOM 237 OE1 GLN A 18 20.974 -0.966 -2.814 1.00 0.00 O ATOM 238 NE2 GLN A 18 22.603 0.564 -2.414 1.00 0.00 N ATOM 0 H GLN A 18 18.795 4.172 -3.599 1.00 0.00 H new ATOM 0 HA GLN A 18 18.966 1.294 -3.808 1.00 0.00 H new ATOM 0 HB2 GLN A 18 20.736 2.564 -5.387 1.00 0.00 H new ATOM 0 HB3 GLN A 18 21.587 2.734 -3.865 1.00 0.00 H new ATOM 0 HG2 GLN A 18 20.640 0.091 -5.076 1.00 0.00 H new ATOM 0 HG3 GLN A 18 22.287 0.687 -5.106 1.00 0.00 H new ATOM 0 HE21 GLN A 18 23.119 1.376 -2.753 1.00 0.00 H new ATOM 0 HE22 GLN A 18 22.822 0.165 -1.501 1.00 0.00 H new ATOM 247 N PRO A 19 19.051 1.724 -1.252 1.00 0.00 N ATOM 248 CA PRO A 19 18.001 0.743 -1.520 1.00 0.00 C ATOM 249 C PRO A 19 16.765 1.396 -2.123 1.00 0.00 C ATOM 250 O PRO A 19 16.564 2.591 -1.884 1.00 0.00 O ATOM 251 CB PRO A 19 17.696 0.172 -0.124 1.00 0.00 C ATOM 252 CG PRO A 19 17.994 1.338 0.824 1.00 0.00 C ATOM 253 CD PRO A 19 19.228 1.969 0.181 1.00 0.00 C ATOM 0 HA PRO A 19 18.304 -0.015 -2.242 1.00 0.00 H new ATOM 0 HB2 PRO A 19 16.659 -0.153 -0.043 1.00 0.00 H new ATOM 0 HB3 PRO A 19 18.320 -0.694 0.099 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.161 2.039 0.882 1.00 0.00 H new ATOM 0 HG3 PRO A 19 18.194 0.996 1.840 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.289 3.035 0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.147 1.515 0.552 1.00 0.00 H new ATOM 261 N PRO A 20 15.947 0.704 -2.911 1.00 0.00 N ATOM 262 CA PRO A 20 14.682 1.240 -3.390 1.00 0.00 C ATOM 263 C PRO A 20 13.677 1.368 -2.273 1.00 0.00 C ATOM 264 O PRO A 20 13.938 0.995 -1.132 1.00 0.00 O ATOM 265 CB PRO A 20 14.241 0.203 -4.435 1.00 0.00 C ATOM 266 CG PRO A 20 14.798 -1.120 -3.908 1.00 0.00 C ATOM 267 CD PRO A 20 16.135 -0.699 -3.296 1.00 0.00 C ATOM 0 HA PRO A 20 14.770 2.246 -3.800 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.156 0.169 -4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.639 0.438 -5.422 1.00 0.00 H new ATOM 0 HG2 PRO A 20 14.138 -1.572 -3.168 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.930 -1.851 -4.706 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.386 -1.316 -2.433 1.00 0.00 H new ATOM 0 HD3 PRO A 20 16.949 -0.807 -4.013 1.00 0.00 H new ATOM 275 N THR A 21 12.506 1.899 -2.599 1.00 0.00 N ATOM 276 CA THR A 21 11.459 2.186 -1.639 1.00 0.00 C ATOM 277 C THR A 21 10.222 2.270 -2.471 1.00 0.00 C ATOM 278 O THR A 21 10.254 2.806 -3.578 1.00 0.00 O ATOM 279 CB THR A 21 11.697 3.513 -0.929 1.00 0.00 C ATOM 280 OG1 THR A 21 12.765 3.375 0.002 1.00 0.00 O ATOM 281 CG2 THR A 21 10.481 4.013 -0.141 1.00 0.00 C ATOM 0 H THR A 21 12.257 2.145 -3.557 1.00 0.00 H new ATOM 0 HA THR A 21 11.407 1.429 -0.856 1.00 0.00 H new ATOM 0 HB THR A 21 11.920 4.233 -1.717 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.657 2.539 0.502 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.723 4.962 0.338 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.640 4.153 -0.820 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.214 3.280 0.620 1.00 0.00 H new ATOM 289 N CYS A 22 9.093 1.700 -2.014 1.00 0.00 N ATOM 290 CA CYS A 22 7.996 1.496 -2.944 1.00 0.00 C ATOM 291 C CYS A 22 6.657 1.669 -2.279 1.00 0.00 C ATOM 292 O CYS A 22 6.271 0.947 -1.360 1.00 0.00 O ATOM 293 CB CYS A 22 7.990 0.080 -3.586 1.00 0.00 C ATOM 294 SG CYS A 22 9.555 -0.455 -4.365 1.00 0.00 S ATOM 0 H CYS A 22 8.929 1.390 -1.056 1.00 0.00 H new ATOM 0 HA CYS A 22 8.155 2.250 -3.714 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.724 -0.645 -2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.203 0.048 -4.339 1.00 0.00 H new ATOM 299 N ARG A 23 5.937 2.702 -2.741 1.00 0.00 N ATOM 300 CA ARG A 23 4.550 2.982 -2.452 1.00 0.00 C ATOM 301 C ARG A 23 3.609 1.935 -2.997 1.00 0.00 C ATOM 302 O ARG A 23 3.739 1.516 -4.142 1.00 0.00 O ATOM 303 CB ARG A 23 4.121 4.340 -3.050 1.00 0.00 C ATOM 304 CG ARG A 23 4.766 5.553 -2.359 1.00 0.00 C ATOM 305 CD ARG A 23 4.509 6.880 -3.095 1.00 0.00 C ATOM 306 NE ARG A 23 3.057 7.041 -3.418 1.00 0.00 N ATOM 307 CZ ARG A 23 2.094 7.501 -2.563 1.00 0.00 C ATOM 308 NH1 ARG A 23 2.370 7.876 -1.284 1.00 0.00 N ATOM 309 NH2 ARG A 23 0.822 7.572 -3.055 1.00 0.00 N ATOM 0 H ARG A 23 6.346 3.399 -3.364 1.00 0.00 H new ATOM 0 HA ARG A 23 4.482 2.991 -1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.378 4.358 -4.109 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.037 4.430 -2.984 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.382 5.629 -1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.841 5.390 -2.283 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.842 7.713 -2.477 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.095 6.910 -4.013 1.00 0.00 H new ATOM 0 HE ARG A 23 2.759 6.785 -4.359 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.325 7.819 -0.931 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.622 8.214 -0.679 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.630 7.289 -4.016 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.064 7.908 -2.461 1.00 0.00 H new ATOM 323 N CYS A 24 2.573 1.550 -2.234 1.00 0.00 N ATOM 324 CA CYS A 24 1.474 0.786 -2.802 1.00 0.00 C ATOM 325 C CYS A 24 0.428 1.758 -3.309 1.00 0.00 C ATOM 326 O CYS A 24 -0.226 2.443 -2.529 1.00 0.00 O ATOM 327 CB CYS A 24 0.833 -0.204 -1.803 1.00 0.00 C ATOM 328 SG CYS A 24 -0.103 -1.480 -2.695 1.00 0.00 S ATOM 0 H CYS A 24 2.482 1.756 -1.239 1.00 0.00 H new ATOM 0 HA CYS A 24 1.877 0.179 -3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.608 -0.670 -1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.172 0.332 -1.122 1.00 0.00 H new ATOM 333 N VAL A 25 0.311 1.913 -4.642 1.00 0.00 N ATOM 334 CA VAL A 25 -0.625 2.831 -5.265 1.00 0.00 C ATOM 335 C VAL A 25 -2.077 2.549 -4.970 1.00 0.00 C ATOM 336 O VAL A 25 -2.883 3.459 -4.791 1.00 0.00 O ATOM 337 CB VAL A 25 -0.361 3.129 -6.737 1.00 0.00 C ATOM 338 CG1 VAL A 25 0.949 3.938 -6.816 1.00 0.00 C ATOM 339 CG2 VAL A 25 -0.281 1.858 -7.599 1.00 0.00 C ATOM 0 H VAL A 25 0.876 1.392 -5.312 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.408 3.769 -4.753 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.197 3.699 -7.143 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.171 4.170 -7.858 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.839 4.865 -6.253 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.765 3.352 -6.393 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.092 2.133 -8.637 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.529 1.224 -7.238 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.224 1.314 -7.534 1.00 0.00 H new ATOM 349 N ASP A 26 -2.462 1.261 -4.906 1.00 0.00 N ATOM 350 CA ASP A 26 -3.853 0.857 -4.762 1.00 0.00 C ATOM 351 C ASP A 26 -4.398 1.216 -3.386 1.00 0.00 C ATOM 352 O ASP A 26 -3.991 0.650 -2.378 1.00 0.00 O ATOM 353 CB ASP A 26 -4.066 -0.650 -5.071 1.00 0.00 C ATOM 354 CG ASP A 26 -5.529 -0.993 -5.328 1.00 0.00 C ATOM 355 OD1 ASP A 26 -6.046 -1.037 -6.428 1.00 0.00 O ATOM 356 OD2 ASP A 26 -6.231 -1.246 -4.176 1.00 0.00 O ATOM 0 H ASP A 26 -1.809 0.479 -4.954 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.419 1.418 -5.506 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.473 -0.926 -5.943 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.698 -1.244 -4.235 1.00 0.00 H new ATOM 362 N VAL A 27 -5.346 2.168 -3.334 1.00 0.00 N ATOM 363 CA VAL A 27 -5.882 2.665 -2.084 1.00 0.00 C ATOM 364 C VAL A 27 -6.989 1.793 -1.550 1.00 0.00 C ATOM 365 O VAL A 27 -7.667 1.066 -2.280 1.00 0.00 O ATOM 366 CB VAL A 27 -6.319 4.124 -2.145 1.00 0.00 C ATOM 367 CG1 VAL A 27 -5.268 4.945 -2.908 1.00 0.00 C ATOM 368 CG2 VAL A 27 -7.704 4.302 -2.781 1.00 0.00 C ATOM 0 H VAL A 27 -5.752 2.604 -4.162 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.049 2.620 -1.382 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.399 4.485 -1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.582 5.988 -2.951 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.309 4.875 -2.395 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.166 4.555 -3.921 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.963 5.361 -2.798 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.689 3.916 -3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.445 3.756 -2.197 1.00 0.00 H new ATOM 378 N ARG A 28 -7.183 1.829 -0.227 1.00 0.00 N ATOM 379 CA ARG A 28 -8.196 1.025 0.414 1.00 0.00 C ATOM 380 C ARG A 28 -9.087 1.867 1.294 1.00 0.00 C ATOM 381 O ARG A 28 -8.903 3.067 1.470 1.00 0.00 O ATOM 382 CB ARG A 28 -7.553 -0.093 1.272 1.00 0.00 C ATOM 383 CG ARG A 28 -6.960 -1.253 0.456 1.00 0.00 C ATOM 384 CD ARG A 28 -5.483 -1.052 0.152 1.00 0.00 C ATOM 385 NE ARG A 28 -5.055 -2.123 -0.797 1.00 0.00 N ATOM 386 CZ ARG A 28 -3.739 -2.338 -1.079 1.00 0.00 C ATOM 387 NH1 ARG A 28 -2.766 -1.646 -0.423 1.00 0.00 N ATOM 388 NH2 ARG A 28 -3.399 -3.246 -2.033 1.00 0.00 N ATOM 0 H ARG A 28 -6.643 2.413 0.411 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.797 0.576 -0.377 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.766 0.344 1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.305 -0.490 1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.092 -2.185 1.006 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.510 -1.354 -0.479 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.315 -0.067 -0.284 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.896 -1.099 1.069 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.763 -2.706 -1.244 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.019 -0.959 0.287 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.784 -1.815 -0.642 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.126 -3.759 -2.531 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.417 -3.413 -2.251 1.00 0.00 H new ATOM 402 N GLU A 29 -10.112 1.207 1.852 1.00 0.00 N ATOM 403 CA GLU A 29 -10.909 1.610 2.981 1.00 0.00 C ATOM 404 C GLU A 29 -10.163 1.998 4.243 1.00 0.00 C ATOM 405 O GLU A 29 -10.607 2.854 5.001 1.00 0.00 O ATOM 406 CB GLU A 29 -11.915 0.496 3.279 1.00 0.00 C ATOM 407 CG GLU A 29 -12.989 0.423 2.173 1.00 0.00 C ATOM 408 CD GLU A 29 -14.036 -0.620 2.488 1.00 0.00 C ATOM 409 OE1 GLU A 29 -15.129 -0.397 2.967 1.00 0.00 O ATOM 410 OE2 GLU A 29 -13.640 -1.883 2.148 1.00 0.00 O ATOM 0 H GLU A 29 -10.416 0.306 1.483 1.00 0.00 H new ATOM 0 HA GLU A 29 -11.390 2.541 2.681 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.396 -0.460 3.353 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.390 0.676 4.243 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.466 1.397 2.062 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.516 0.189 1.219 1.00 0.00 H new ATOM 418 N SER A 30 -9.036 1.326 4.526 1.00 0.00 N ATOM 419 CA SER A 30 -8.346 1.476 5.797 1.00 0.00 C ATOM 420 C SER A 30 -6.873 1.110 5.766 1.00 0.00 C ATOM 421 O SER A 30 -6.303 0.694 4.755 1.00 0.00 O ATOM 422 CB SER A 30 -9.034 0.612 6.914 1.00 0.00 C ATOM 423 OG SER A 30 -8.975 -0.789 6.622 1.00 0.00 O ATOM 0 H SER A 30 -8.589 0.673 3.882 1.00 0.00 H new ATOM 0 HA SER A 30 -8.415 2.542 6.016 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.548 0.804 7.871 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.075 0.917 7.018 1.00 0.00 H new ATOM 0 HG SER A 30 -9.412 -1.292 7.341 1.00 0.00 H new ATOM 429 N CYS A 31 -6.217 1.287 6.925 1.00 0.00 N ATOM 430 CA CYS A 31 -4.827 0.973 7.188 1.00 0.00 C ATOM 431 C CYS A 31 -4.641 -0.395 7.857 1.00 0.00 C ATOM 432 O CYS A 31 -5.523 -0.884 8.561 1.00 0.00 O ATOM 433 CB CYS A 31 -4.279 2.076 8.131 1.00 0.00 C ATOM 434 SG CYS A 31 -2.465 2.185 8.242 1.00 0.00 S ATOM 0 H CYS A 31 -6.683 1.677 7.744 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.293 0.933 6.238 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.663 3.039 7.796 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.677 1.905 9.131 1.00 0.00 H new ATOM 439 N HIS A 32 -3.471 -1.051 7.689 1.00 0.00 N ATOM 440 CA HIS A 32 -3.104 -2.256 8.420 1.00 0.00 C ATOM 441 C HIS A 32 -2.162 -1.869 9.561 1.00 0.00 C ATOM 442 O HIS A 32 -2.109 -0.705 9.947 1.00 0.00 O ATOM 443 CB HIS A 32 -2.475 -3.277 7.445 1.00 0.00 C ATOM 444 CG HIS A 32 -3.356 -3.537 6.265 1.00 0.00 C ATOM 445 ND1 HIS A 32 -4.549 -4.164 6.139 1.00 0.00 N flip ATOM 446 CD2 HIS A 32 -3.014 -3.068 5.034 1.00 0.00 C flip ATOM 447 CE1 HIS A 32 -4.918 -4.054 4.824 1.00 0.00 C flip ATOM 448 NE2 HIS A 32 -3.968 -3.388 4.183 1.00 0.00 N flip ATOM 0 H HIS A 32 -2.755 -0.744 7.031 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.980 -2.733 8.859 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.510 -2.905 7.102 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.287 -4.213 7.971 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.112 -2.525 4.795 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.825 -4.443 4.386 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -3.974 -3.159 3.189 1.00 0.00 H new ATOM 457 N SER A 33 -1.400 -2.798 10.177 1.00 0.00 N ATOM 458 CA SER A 33 -0.579 -2.471 11.344 1.00 0.00 C ATOM 459 C SER A 33 0.645 -1.626 11.030 1.00 0.00 C ATOM 460 O SER A 33 0.752 -0.472 11.442 1.00 0.00 O ATOM 461 CB SER A 33 -0.058 -3.751 12.066 1.00 0.00 C ATOM 462 OG SER A 33 -1.141 -4.460 12.669 1.00 0.00 O ATOM 0 H SER A 33 -1.342 -3.773 9.882 1.00 0.00 H new ATOM 0 HA SER A 33 -1.257 -1.899 11.977 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.454 -4.396 11.352 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.672 -3.475 12.827 1.00 0.00 H new ATOM 0 HG SER A 33 -0.798 -5.262 13.117 1.00 0.00 H new ATOM 468 N ALA A 34 1.629 -2.184 10.294 1.00 0.00 N ATOM 469 CA ALA A 34 2.945 -1.618 10.139 1.00 0.00 C ATOM 470 C ALA A 34 3.043 -0.616 9.007 1.00 0.00 C ATOM 471 O ALA A 34 3.944 -0.623 8.172 1.00 0.00 O ATOM 472 CB ALA A 34 3.967 -2.751 9.941 1.00 0.00 C ATOM 0 H ALA A 34 1.507 -3.061 9.787 1.00 0.00 H new ATOM 0 HA ALA A 34 3.164 -1.063 11.051 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.964 -2.326 9.823 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.954 -3.409 10.810 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.709 -3.322 9.049 1.00 0.00 H new ATOM 478 N CYS A 35 2.121 0.344 9.020 1.00 0.00 N ATOM 479 CA CYS A 35 2.267 1.608 8.350 1.00 0.00 C ATOM 480 C CYS A 35 1.982 2.687 9.370 1.00 0.00 C ATOM 481 O CYS A 35 0.865 2.809 9.873 1.00 0.00 O ATOM 482 CB CYS A 35 1.299 1.739 7.162 1.00 0.00 C ATOM 483 SG CYS A 35 1.665 3.234 6.184 1.00 0.00 S ATOM 0 H CYS A 35 1.233 0.249 9.513 1.00 0.00 H new ATOM 0 HA CYS A 35 3.276 1.696 7.946 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.376 0.857 6.527 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.273 1.781 7.527 1.00 0.00 H new ATOM 488 N ASP A 36 2.983 3.513 9.730 1.00 0.00 N ATOM 489 CA ASP A 36 2.768 4.566 10.703 1.00 0.00 C ATOM 490 C ASP A 36 1.988 5.720 10.101 1.00 0.00 C ATOM 491 O ASP A 36 1.021 6.223 10.664 1.00 0.00 O ATOM 492 CB ASP A 36 4.103 5.018 11.368 1.00 0.00 C ATOM 493 CG ASP A 36 5.107 5.689 10.439 1.00 0.00 C ATOM 494 OD1 ASP A 36 5.373 6.873 10.397 1.00 0.00 O ATOM 495 OD2 ASP A 36 5.698 4.818 9.562 1.00 0.00 O ATOM 0 H ASP A 36 3.932 3.462 9.359 1.00 0.00 H new ATOM 0 HA ASP A 36 2.153 4.160 11.506 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.869 5.707 12.179 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.578 4.146 11.818 1.00 0.00 H new ATOM 501 N LYS A 37 2.392 6.142 8.893 1.00 0.00 N ATOM 502 CA LYS A 37 1.798 7.251 8.198 1.00 0.00 C ATOM 503 C LYS A 37 0.824 6.794 7.132 1.00 0.00 C ATOM 504 O LYS A 37 1.071 6.834 5.924 1.00 0.00 O ATOM 505 CB LYS A 37 2.892 8.163 7.636 1.00 0.00 C ATOM 506 CG LYS A 37 2.428 9.601 7.425 1.00 0.00 C ATOM 507 CD LYS A 37 3.553 10.466 6.849 1.00 0.00 C ATOM 508 CE LYS A 37 3.194 11.943 6.722 1.00 0.00 C ATOM 509 NZ LYS A 37 3.077 12.564 8.058 1.00 0.00 N ATOM 0 H LYS A 37 3.155 5.702 8.379 1.00 0.00 H new ATOM 0 HA LYS A 37 1.210 7.830 8.910 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.744 8.159 8.316 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.241 7.758 6.686 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.573 9.615 6.749 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.092 10.021 8.373 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.434 10.370 7.484 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.826 10.083 5.866 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.957 12.460 6.140 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.254 12.050 6.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.967 13.593 7.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.248 12.175 8.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.934 12.362 8.611 1.00 0.00 H new ATOM 523 N CYS A 38 -0.350 6.353 7.596 1.00 0.00 N ATOM 524 CA CYS A 38 -1.520 6.170 6.783 1.00 0.00 C ATOM 525 C CYS A 38 -2.268 7.478 6.718 1.00 0.00 C ATOM 526 O CYS A 38 -2.717 8.017 7.727 1.00 0.00 O ATOM 527 CB CYS A 38 -2.401 5.072 7.403 1.00 0.00 C ATOM 528 SG CYS A 38 -1.983 3.435 6.726 1.00 0.00 S ATOM 0 H CYS A 38 -0.499 6.112 8.576 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.243 5.864 5.774 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.271 5.065 8.485 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.451 5.292 7.209 1.00 0.00 H new ATOM 533 N VAL A 39 -2.380 8.051 5.519 1.00 0.00 N ATOM 534 CA VAL A 39 -3.063 9.289 5.285 1.00 0.00 C ATOM 535 C VAL A 39 -4.254 8.913 4.448 1.00 0.00 C ATOM 536 O VAL A 39 -4.151 8.064 3.558 1.00 0.00 O ATOM 537 CB VAL A 39 -2.160 10.209 4.505 1.00 0.00 C ATOM 538 CG1 VAL A 39 -2.824 11.558 4.240 1.00 0.00 C ATOM 539 CG2 VAL A 39 -0.873 10.445 5.307 1.00 0.00 C ATOM 0 H VAL A 39 -1.982 7.643 4.673 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.350 9.798 6.206 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.944 9.737 3.547 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.143 12.194 3.675 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.739 11.407 3.666 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.066 12.037 5.189 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.214 11.110 4.749 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.120 10.900 6.266 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.370 9.493 5.476 1.00 0.00 H new ATOM 549 N CYS A 40 -5.429 9.485 4.716 1.00 0.00 N ATOM 550 CA CYS A 40 -6.622 9.029 4.079 1.00 0.00 C ATOM 551 C CYS A 40 -7.583 10.148 3.893 1.00 0.00 C ATOM 552 O CYS A 40 -8.159 10.691 4.832 1.00 0.00 O ATOM 553 CB CYS A 40 -7.263 7.914 4.910 1.00 0.00 C ATOM 554 SG CYS A 40 -8.579 7.044 4.011 1.00 0.00 S ATOM 0 H CYS A 40 -5.559 10.258 5.368 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.361 8.637 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.495 7.199 5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.673 8.338 5.826 1.00 0.00 H new ATOM 559 N ALA A 41 -7.788 10.527 2.628 1.00 0.00 N ATOM 560 CA ALA A 41 -8.807 11.485 2.270 1.00 0.00 C ATOM 561 C ALA A 41 -10.203 10.953 2.516 1.00 0.00 C ATOM 562 O ALA A 41 -10.453 9.746 2.436 1.00 0.00 O ATOM 563 CB ALA A 41 -8.688 11.966 0.826 1.00 0.00 C ATOM 0 H ALA A 41 -7.250 10.174 1.837 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.638 12.340 2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.481 12.684 0.615 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.719 12.442 0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -8.780 11.116 0.150 1.00 0.00 H new ATOM 569 N TYR A 42 -11.128 11.878 2.806 1.00 0.00 N ATOM 570 CA TYR A 42 -12.438 11.640 3.367 1.00 0.00 C ATOM 571 C TYR A 42 -13.495 11.244 2.367 1.00 0.00 C ATOM 572 O TYR A 42 -14.697 11.302 2.621 1.00 0.00 O ATOM 573 CB TYR A 42 -12.863 12.933 4.109 1.00 0.00 C ATOM 574 CG TYR A 42 -12.746 14.229 3.305 1.00 0.00 C ATOM 575 CD1 TYR A 42 -13.324 14.385 2.025 1.00 0.00 C ATOM 576 CD2 TYR A 42 -12.068 15.332 3.858 1.00 0.00 C ATOM 577 CE1 TYR A 42 -13.218 15.591 1.322 1.00 0.00 C ATOM 578 CE2 TYR A 42 -11.985 16.545 3.166 1.00 0.00 C ATOM 579 CZ TYR A 42 -12.561 16.676 1.901 1.00 0.00 C ATOM 580 OH TYR A 42 -12.440 17.897 1.209 1.00 0.00 O ATOM 0 H TYR A 42 -10.957 12.870 2.640 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.358 10.782 4.035 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -13.898 12.820 4.433 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.256 13.030 5.009 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.858 13.558 1.581 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.606 15.240 4.830 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.644 15.681 0.334 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.473 17.384 3.613 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.954 18.541 1.765 1.00 0.00 H new ATOM 590 N SER A 43 -13.022 10.898 1.173 1.00 0.00 N ATOM 591 CA SER A 43 -13.763 10.568 -0.016 1.00 0.00 C ATOM 592 C SER A 43 -14.694 9.383 0.115 1.00 0.00 C ATOM 593 O SER A 43 -14.891 8.780 1.166 1.00 0.00 O ATOM 594 CB SER A 43 -12.803 10.302 -1.203 1.00 0.00 C ATOM 595 OG SER A 43 -11.811 11.328 -1.297 1.00 0.00 O ATOM 0 H SER A 43 -12.017 10.840 1.011 1.00 0.00 H new ATOM 0 HA SER A 43 -14.389 11.443 -0.193 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.319 9.334 -1.075 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.371 10.254 -2.132 1.00 0.00 H new ATOM 0 HG SER A 43 -11.215 11.139 -2.052 1.00 0.00 H new ATOM 601 N ASN A 44 -15.266 8.976 -1.017 1.00 0.00 N ATOM 602 CA ASN A 44 -16.180 7.885 -1.091 1.00 0.00 C ATOM 603 C ASN A 44 -15.987 7.260 -2.465 1.00 0.00 C ATOM 604 O ASN A 44 -16.429 7.828 -3.465 1.00 0.00 O ATOM 605 CB ASN A 44 -17.605 8.439 -0.905 1.00 0.00 C ATOM 606 CG ASN A 44 -18.638 7.328 -0.774 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.031 6.960 0.337 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.084 6.749 -1.911 1.00 0.00 N ATOM 0 H ASN A 44 -15.089 9.420 -1.918 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.014 7.132 -0.321 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -17.636 9.069 -0.016 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -17.861 9.073 -1.754 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -19.762 5.988 -1.864 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -18.743 7.073 -2.816 1.00 0.00 H new ATOM 615 N PRO A 45 -15.341 6.108 -2.569 1.00 0.00 N ATOM 616 CA PRO A 45 -14.632 5.414 -1.493 1.00 0.00 C ATOM 617 C PRO A 45 -13.395 6.182 -1.024 1.00 0.00 C ATOM 618 O PRO A 45 -12.891 6.997 -1.799 1.00 0.00 O ATOM 619 CB PRO A 45 -14.298 4.063 -2.130 1.00 0.00 C ATOM 620 CG PRO A 45 -14.114 4.381 -3.614 1.00 0.00 C ATOM 621 CD PRO A 45 -15.102 5.511 -3.878 1.00 0.00 C ATOM 0 HA PRO A 45 -15.218 5.313 -0.580 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -13.393 3.633 -1.700 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -15.099 3.341 -1.974 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.091 4.687 -3.832 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.326 3.512 -4.237 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.692 6.240 -4.577 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.026 5.134 -4.316 1.00 0.00 H new ATOM 629 N PRO A 46 -12.925 6.044 0.211 1.00 0.00 N ATOM 630 CA PRO A 46 -11.889 6.908 0.761 1.00 0.00 C ATOM 631 C PRO A 46 -10.526 6.571 0.205 1.00 0.00 C ATOM 632 O PRO A 46 -10.351 5.513 -0.399 1.00 0.00 O ATOM 633 CB PRO A 46 -11.982 6.645 2.262 1.00 0.00 C ATOM 634 CG PRO A 46 -12.407 5.185 2.340 1.00 0.00 C ATOM 635 CD PRO A 46 -13.412 5.072 1.195 1.00 0.00 C ATOM 0 HA PRO A 46 -12.028 7.959 0.508 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -11.026 6.812 2.759 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -12.709 7.301 2.740 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -11.563 4.509 2.207 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -12.859 4.945 3.302 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -13.438 4.063 0.783 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -14.424 5.308 1.525 1.00 0.00 H new ATOM 643 N GLN A 47 -9.534 7.469 0.358 1.00 0.00 N ATOM 644 CA GLN A 47 -8.269 7.299 -0.334 1.00 0.00 C ATOM 645 C GLN A 47 -7.174 6.973 0.647 1.00 0.00 C ATOM 646 O GLN A 47 -6.250 7.758 0.864 1.00 0.00 O ATOM 647 CB GLN A 47 -7.897 8.565 -1.151 1.00 0.00 C ATOM 648 CG GLN A 47 -9.010 9.081 -2.107 1.00 0.00 C ATOM 649 CD GLN A 47 -9.193 8.200 -3.346 1.00 0.00 C ATOM 650 OE1 GLN A 47 -10.197 7.500 -3.495 1.00 0.00 O ATOM 651 NE2 GLN A 47 -8.206 8.247 -4.267 1.00 0.00 N ATOM 0 H GLN A 47 -9.593 8.300 0.946 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.380 6.469 -1.031 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.637 9.364 -0.456 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.005 8.350 -1.739 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.953 9.133 -1.563 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.768 10.096 -2.423 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.390 8.838 -4.110 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -8.277 7.692 -5.120 1.00 0.00 H new ATOM 660 N CYS A 48 -7.276 5.808 1.310 1.00 0.00 N ATOM 661 CA CYS A 48 -6.337 5.435 2.351 1.00 0.00 C ATOM 662 C CYS A 48 -5.065 4.884 1.764 1.00 0.00 C ATOM 663 O CYS A 48 -5.059 3.861 1.075 1.00 0.00 O ATOM 664 CB CYS A 48 -6.868 4.486 3.455 1.00 0.00 C ATOM 665 SG CYS A 48 -8.270 5.093 4.469 1.00 0.00 S ATOM 0 H CYS A 48 -8.005 5.116 1.134 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.148 6.376 2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.171 3.552 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.042 4.250 4.126 1.00 0.00 H new ATOM 670 N GLN A 49 -3.964 5.607 2.029 1.00 0.00 N ATOM 671 CA GLN A 49 -2.680 5.412 1.425 1.00 0.00 C ATOM 672 C GLN A 49 -1.606 5.328 2.475 1.00 0.00 C ATOM 673 O GLN A 49 -1.503 6.159 3.377 1.00 0.00 O ATOM 674 CB GLN A 49 -2.363 6.634 0.544 1.00 0.00 C ATOM 675 CG GLN A 49 -3.119 6.597 -0.795 1.00 0.00 C ATOM 676 CD GLN A 49 -3.005 7.944 -1.499 1.00 0.00 C ATOM 677 OE1 GLN A 49 -2.266 8.114 -2.471 1.00 0.00 O ATOM 678 NE2 GLN A 49 -3.761 8.939 -0.979 1.00 0.00 N ATOM 0 H GLN A 49 -3.969 6.372 2.703 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.705 4.488 0.847 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.625 7.545 1.082 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.291 6.674 0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.711 5.811 -1.430 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.168 6.356 -0.623 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.360 8.757 -0.174 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.732 9.871 -1.393 1.00 0.00 H new ATOM 687 N CYS A 50 -0.728 4.323 2.340 1.00 0.00 N ATOM 688 CA CYS A 50 0.460 4.192 3.162 1.00 0.00 C ATOM 689 C CYS A 50 1.596 5.008 2.567 1.00 0.00 C ATOM 690 O CYS A 50 2.360 4.536 1.730 1.00 0.00 O ATOM 691 CB CYS A 50 0.888 2.704 3.318 1.00 0.00 C ATOM 692 SG CYS A 50 2.320 2.482 4.425 1.00 0.00 S ATOM 0 H CYS A 50 -0.833 3.579 1.650 1.00 0.00 H new ATOM 0 HA CYS A 50 0.224 4.573 4.156 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.046 2.129 3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.129 2.297 2.336 1.00 0.00 H new ATOM 697 N TYR A 51 1.685 6.288 2.978 1.00 0.00 N ATOM 698 CA TYR A 51 2.795 7.193 2.718 1.00 0.00 C ATOM 699 C TYR A 51 4.152 6.633 3.079 1.00 0.00 C ATOM 700 O TYR A 51 5.094 6.600 2.290 1.00 0.00 O ATOM 701 CB TYR A 51 2.576 8.586 3.363 1.00 0.00 C ATOM 702 CG TYR A 51 1.862 9.488 2.381 1.00 0.00 C ATOM 703 CD1 TYR A 51 0.487 9.343 2.136 1.00 0.00 C ATOM 704 CD2 TYR A 51 2.567 10.461 1.650 1.00 0.00 C ATOM 705 CE1 TYR A 51 -0.171 10.170 1.220 1.00 0.00 C ATOM 706 CE2 TYR A 51 1.911 11.279 0.728 1.00 0.00 C ATOM 707 CZ TYR A 51 0.538 11.140 0.513 1.00 0.00 C ATOM 708 OH TYR A 51 -0.121 11.961 -0.429 1.00 0.00 O ATOM 0 H TYR A 51 0.945 6.729 3.525 1.00 0.00 H new ATOM 0 HA TYR A 51 2.803 7.315 1.635 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.989 8.488 4.276 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.534 9.023 3.645 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.070 8.582 2.662 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.630 10.577 1.804 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.233 10.057 1.060 1.00 0.00 H new ATOM 0 HE2 TYR A 51 2.468 12.023 0.178 1.00 0.00 H new ATOM 0 HH TYR A 51 0.523 12.582 -0.829 1.00 0.00 H new ATOM 718 N ASP A 52 4.275 6.195 4.341 1.00 0.00 N ATOM 719 CA ASP A 52 5.553 5.803 4.896 1.00 0.00 C ATOM 720 C ASP A 52 5.866 4.356 4.612 1.00 0.00 C ATOM 721 O ASP A 52 5.300 3.427 5.184 1.00 0.00 O ATOM 722 CB ASP A 52 5.692 6.086 6.409 1.00 0.00 C ATOM 723 CG ASP A 52 6.082 7.541 6.599 1.00 0.00 C ATOM 724 OD1 ASP A 52 5.872 8.449 5.825 1.00 0.00 O ATOM 725 OD2 ASP A 52 6.725 7.735 7.790 1.00 0.00 O ATOM 0 H ASP A 52 3.492 6.108 4.989 1.00 0.00 H new ATOM 0 HA ASP A 52 6.283 6.434 4.388 1.00 0.00 H new ATOM 0 HB2 ASP A 52 4.752 5.877 6.920 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.446 5.432 6.848 1.00 0.00 H new ATOM 731 N THR A 53 6.833 4.173 3.720 1.00 0.00 N ATOM 732 CA THR A 53 7.322 2.907 3.248 1.00 0.00 C ATOM 733 C THR A 53 8.810 3.101 3.119 1.00 0.00 C ATOM 734 O THR A 53 9.312 4.220 3.082 1.00 0.00 O ATOM 735 CB THR A 53 6.678 2.461 1.933 1.00 0.00 C ATOM 736 OG1 THR A 53 7.222 1.244 1.420 1.00 0.00 O ATOM 737 CG2 THR A 53 6.828 3.535 0.846 1.00 0.00 C ATOM 0 H THR A 53 7.318 4.960 3.288 1.00 0.00 H new ATOM 0 HA THR A 53 7.068 2.102 3.938 1.00 0.00 H new ATOM 0 HB THR A 53 5.628 2.299 2.176 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.922 1.116 0.496 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.360 3.188 -0.075 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.344 4.455 1.174 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.886 3.726 0.666 1.00 0.00 H new ATOM 745 N HIS A 54 9.555 2.002 3.088 1.00 0.00 N ATOM 746 CA HIS A 54 10.999 2.020 3.010 1.00 0.00 C ATOM 747 C HIS A 54 11.462 0.841 2.212 1.00 0.00 C ATOM 748 O HIS A 54 12.286 0.953 1.314 1.00 0.00 O ATOM 749 CB HIS A 54 11.705 2.005 4.383 1.00 0.00 C ATOM 750 CG HIS A 54 13.160 2.370 4.314 1.00 0.00 C ATOM 751 ND1 HIS A 54 14.129 2.175 3.386 1.00 0.00 N flip ATOM 752 CD2 HIS A 54 13.731 3.039 5.354 1.00 0.00 C flip ATOM 753 CE1 HIS A 54 15.272 2.747 3.878 1.00 0.00 C flip ATOM 754 NE2 HIS A 54 14.999 3.257 5.068 1.00 0.00 N flip ATOM 0 H HIS A 54 9.160 1.062 3.117 1.00 0.00 H new ATOM 0 HA HIS A 54 11.269 2.962 2.533 1.00 0.00 H new ATOM 0 HB2 HIS A 54 11.196 2.699 5.052 1.00 0.00 H new ATOM 0 HB3 HIS A 54 11.608 1.012 4.821 1.00 0.00 H new ATOM 0 HD1 HIS A 54 14.026 1.694 2.492 1.00 0.00 H new ATOM 0 HD2 HIS A 54 13.229 3.340 6.261 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.230 2.777 3.381 1.00 0.00 H new ATOM 763 N LYS A 55 10.945 -0.344 2.566 1.00 0.00 N ATOM 764 CA LYS A 55 11.252 -1.605 1.950 1.00 0.00 C ATOM 765 C LYS A 55 10.727 -1.767 0.521 1.00 0.00 C ATOM 766 O LYS A 55 11.215 -1.147 -0.423 1.00 0.00 O ATOM 767 CB LYS A 55 10.741 -2.701 2.917 1.00 0.00 C ATOM 768 CG LYS A 55 11.523 -2.735 4.241 1.00 0.00 C ATOM 769 CD LYS A 55 10.707 -3.330 5.398 1.00 0.00 C ATOM 770 CE LYS A 55 11.413 -3.216 6.757 1.00 0.00 C ATOM 771 NZ LYS A 55 11.650 -1.799 7.125 1.00 0.00 N ATOM 0 H LYS A 55 10.272 -0.434 3.327 1.00 0.00 H new ATOM 0 HA LYS A 55 12.329 -1.683 1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 55 9.685 -2.531 3.128 1.00 0.00 H new ATOM 0 HB3 LYS A 55 10.816 -3.673 2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 55 12.433 -3.320 4.106 1.00 0.00 H new ATOM 0 HG3 LYS A 55 11.831 -1.722 4.502 1.00 0.00 H new ATOM 0 HD2 LYS A 55 9.743 -2.823 5.453 1.00 0.00 H new ATOM 0 HD3 LYS A 55 10.504 -4.380 5.188 1.00 0.00 H new ATOM 0 HE2 LYS A 55 10.807 -3.697 7.525 1.00 0.00 H new ATOM 0 HE3 LYS A 55 12.364 -3.748 6.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 11.905 -1.740 8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 12.426 -1.416 6.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 10.786 -1.247 6.954 1.00 0.00 H new ATOM 785 N PHE A 56 9.746 -2.648 0.290 1.00 0.00 N ATOM 786 CA PHE A 56 9.415 -3.087 -1.048 1.00 0.00 C ATOM 787 C PHE A 56 7.948 -3.470 -1.093 1.00 0.00 C ATOM 788 O PHE A 56 7.219 -3.335 -0.109 1.00 0.00 O ATOM 789 CB PHE A 56 10.375 -4.223 -1.511 1.00 0.00 C ATOM 790 CG PHE A 56 10.473 -5.337 -0.503 1.00 0.00 C ATOM 791 CD1 PHE A 56 9.531 -6.376 -0.504 1.00 0.00 C ATOM 792 CD2 PHE A 56 11.509 -5.364 0.447 1.00 0.00 C ATOM 793 CE1 PHE A 56 9.609 -7.411 0.431 1.00 0.00 C ATOM 794 CE2 PHE A 56 11.585 -6.390 1.392 1.00 0.00 C ATOM 795 CZ PHE A 56 10.634 -7.416 1.383 1.00 0.00 C ATOM 0 H PHE A 56 9.173 -3.065 1.023 1.00 0.00 H new ATOM 0 HA PHE A 56 9.561 -2.277 -1.762 1.00 0.00 H new ATOM 0 HB2 PHE A 56 10.025 -4.626 -2.461 1.00 0.00 H new ATOM 0 HB3 PHE A 56 11.367 -3.807 -1.687 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.737 -6.376 -1.236 1.00 0.00 H new ATOM 0 HD2 PHE A 56 12.255 -4.583 0.446 1.00 0.00 H new ATOM 0 HE1 PHE A 56 8.879 -8.207 0.419 1.00 0.00 H new ATOM 0 HE2 PHE A 56 12.376 -6.391 2.128 1.00 0.00 H new ATOM 0 HZ PHE A 56 10.691 -8.212 2.111 1.00 0.00 H new ATOM 805 N CYS A 57 7.448 -3.940 -2.248 1.00 0.00 N ATOM 806 CA CYS A 57 6.047 -4.225 -2.424 1.00 0.00 C ATOM 807 C CYS A 57 5.674 -5.552 -1.812 1.00 0.00 C ATOM 808 O CYS A 57 6.294 -6.579 -2.073 1.00 0.00 O ATOM 809 CB CYS A 57 5.674 -4.254 -3.923 1.00 0.00 C ATOM 810 SG CYS A 57 6.334 -2.814 -4.814 1.00 0.00 S ATOM 0 H CYS A 57 8.017 -4.127 -3.074 1.00 0.00 H new ATOM 0 HA CYS A 57 5.497 -3.429 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.059 -5.168 -4.375 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.589 -4.279 -4.027 1.00 0.00 H new ATOM 815 N TYR A 58 4.636 -5.564 -0.963 1.00 0.00 N ATOM 816 CA TYR A 58 4.163 -6.791 -0.350 1.00 0.00 C ATOM 817 C TYR A 58 3.484 -7.728 -1.333 1.00 0.00 C ATOM 818 O TYR A 58 3.116 -7.375 -2.454 1.00 0.00 O ATOM 819 CB TYR A 58 3.162 -6.510 0.806 1.00 0.00 C ATOM 820 CG TYR A 58 3.356 -7.449 1.969 1.00 0.00 C ATOM 821 CD1 TYR A 58 4.421 -7.216 2.849 1.00 0.00 C ATOM 822 CD2 TYR A 58 2.492 -8.524 2.231 1.00 0.00 C ATOM 823 CE1 TYR A 58 4.615 -8.028 3.970 1.00 0.00 C ATOM 824 CE2 TYR A 58 2.687 -9.336 3.352 1.00 0.00 C ATOM 825 CZ TYR A 58 3.747 -9.098 4.226 1.00 0.00 C ATOM 826 OH TYR A 58 3.899 -9.936 5.354 1.00 0.00 O ATOM 0 H TYR A 58 4.114 -4.731 -0.692 1.00 0.00 H new ATOM 0 HA TYR A 58 5.063 -7.272 0.034 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.283 -5.482 1.147 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.142 -6.604 0.432 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.101 -6.399 2.659 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.670 -8.725 1.561 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.437 -7.830 4.642 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.010 -10.156 3.543 1.00 0.00 H new ATOM 0 HH TYR A 58 3.195 -10.618 5.352 1.00 0.00 H new ATOM 836 N LYS A 59 3.292 -8.965 -0.866 1.00 0.00 N ATOM 837 CA LYS A 59 2.360 -9.946 -1.376 1.00 0.00 C ATOM 838 C LYS A 59 0.943 -9.422 -1.566 1.00 0.00 C ATOM 839 O LYS A 59 0.502 -8.432 -0.968 1.00 0.00 O ATOM 840 CB LYS A 59 2.366 -11.210 -0.493 1.00 0.00 C ATOM 841 CG LYS A 59 3.690 -11.991 -0.588 1.00 0.00 C ATOM 842 CD LYS A 59 3.943 -12.942 0.590 1.00 0.00 C ATOM 843 CE LYS A 59 4.423 -12.216 1.854 1.00 0.00 C ATOM 844 NZ LYS A 59 4.814 -13.175 2.907 1.00 0.00 N ATOM 0 H LYS A 59 3.823 -9.320 -0.071 1.00 0.00 H new ATOM 0 HA LYS A 59 2.712 -10.199 -2.376 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.190 -10.925 0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.543 -11.860 -0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.694 -12.567 -1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.514 -11.281 -0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.025 -13.484 0.816 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.687 -13.683 0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.271 -11.576 1.609 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.631 -11.567 2.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.134 -12.655 3.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.997 -13.769 3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.586 -13.778 2.558 1.00 0.00 H new ATOM 858 N ALA A 60 0.197 -10.071 -2.469 1.00 0.00 N ATOM 859 CA ALA A 60 -1.034 -9.529 -2.969 1.00 0.00 C ATOM 860 C ALA A 60 -2.205 -9.498 -2.009 1.00 0.00 C ATOM 861 O ALA A 60 -2.342 -10.288 -1.075 1.00 0.00 O ATOM 862 CB ALA A 60 -1.412 -10.223 -4.272 1.00 0.00 C ATOM 0 H ALA A 60 0.444 -10.980 -2.860 1.00 0.00 H new ATOM 0 HA ALA A 60 -0.822 -8.473 -3.134 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.347 -9.808 -4.647 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.624 -10.067 -5.009 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -1.535 -11.291 -4.093 1.00 0.00 H new ATOM 868 N CYS A 61 -3.075 -8.504 -2.251 1.00 0.00 N ATOM 869 CA CYS A 61 -4.191 -8.141 -1.412 1.00 0.00 C ATOM 870 C CYS A 61 -5.497 -8.401 -2.132 1.00 0.00 C ATOM 871 O CYS A 61 -6.464 -7.655 -2.026 1.00 0.00 O ATOM 872 CB CYS A 61 -4.089 -6.643 -1.052 1.00 0.00 C ATOM 873 SG CYS A 61 -4.864 -6.258 0.550 1.00 0.00 S ATOM 0 H CYS A 61 -3.002 -7.914 -3.080 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.166 -8.744 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.040 -6.350 -1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.565 -6.051 -1.834 1.00 0.00 H new ATOM 878 N HIS A 62 -5.565 -9.520 -2.871 1.00 0.00 N ATOM 879 CA HIS A 62 -6.813 -10.000 -3.431 1.00 0.00 C ATOM 880 C HIS A 62 -7.413 -10.980 -2.446 1.00 0.00 C ATOM 881 O HIS A 62 -6.748 -11.920 -2.019 1.00 0.00 O ATOM 882 CB HIS A 62 -6.645 -10.699 -4.792 1.00 0.00 C ATOM 883 CG HIS A 62 -6.120 -9.802 -5.868 1.00 0.00 C ATOM 884 ND1 HIS A 62 -6.045 -10.219 -7.166 1.00 0.00 N ATOM 885 CD2 HIS A 62 -5.626 -8.542 -5.825 1.00 0.00 C ATOM 886 CE1 HIS A 62 -5.514 -9.249 -7.887 1.00 0.00 C ATOM 887 NE2 HIS A 62 -5.243 -8.220 -7.098 1.00 0.00 N ATOM 0 H HIS A 62 -4.758 -10.104 -3.089 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.456 -9.137 -3.602 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -5.968 -11.545 -4.675 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -7.608 -11.102 -5.105 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -5.549 -7.911 -4.952 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -5.330 -9.288 -8.950 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -4.821 -7.338 -7.390 1.00 0.00 H new ATOM 896 N ASN A 63 -8.666 -10.756 -2.039 1.00 0.00 N ATOM 897 CA ASN A 63 -9.402 -11.578 -1.115 1.00 0.00 C ATOM 898 C ASN A 63 -10.801 -11.018 -0.979 1.00 0.00 C ATOM 899 O ASN A 63 -11.225 -10.476 0.031 1.00 0.00 O ATOM 900 CB ASN A 63 -8.761 -11.853 0.275 1.00 0.00 C ATOM 901 CG ASN A 63 -8.293 -10.616 1.047 1.00 0.00 C ATOM 902 OD1 ASN A 63 -8.938 -10.167 1.999 1.00 0.00 O ATOM 903 ND2 ASN A 63 -7.117 -10.047 0.674 1.00 0.00 N ATOM 0 H ASN A 63 -9.206 -9.956 -2.369 1.00 0.00 H new ATOM 0 HA ASN A 63 -9.401 -12.573 -1.560 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -9.485 -12.389 0.889 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -7.907 -12.516 0.136 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -6.757 -9.239 1.182 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -6.594 -10.428 -0.114 1.00 0.00 H new ATOM 910 N SER A 64 -11.577 -11.176 -2.055 1.00 0.00 N ATOM 911 CA SER A 64 -12.999 -10.912 -2.055 1.00 0.00 C ATOM 912 C SER A 64 -13.707 -12.203 -2.366 1.00 0.00 C ATOM 913 O SER A 64 -14.248 -12.439 -3.444 1.00 0.00 O ATOM 914 CB SER A 64 -13.388 -9.803 -3.046 1.00 0.00 C ATOM 915 OG SER A 64 -14.739 -9.383 -2.839 1.00 0.00 O ATOM 0 H SER A 64 -11.221 -11.495 -2.956 1.00 0.00 H new ATOM 0 HA SER A 64 -13.298 -10.544 -1.074 1.00 0.00 H new ATOM 0 HB2 SER A 64 -12.717 -8.952 -2.928 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.268 -10.164 -4.067 1.00 0.00 H new ATOM 0 HG SER A 64 -14.964 -8.676 -3.480 1.00 0.00 H new ATOM 921 N GLU A 65 -13.664 -13.118 -1.381 1.00 0.00 N ATOM 922 CA GLU A 65 -14.274 -14.437 -1.373 1.00 0.00 C ATOM 923 C GLU A 65 -15.766 -14.467 -1.637 1.00 0.00 C ATOM 924 O GLU A 65 -16.318 -15.434 -2.157 1.00 0.00 O ATOM 925 CB GLU A 65 -13.889 -15.209 -0.082 1.00 0.00 C ATOM 926 CG GLU A 65 -14.490 -14.688 1.252 1.00 0.00 C ATOM 927 CD GLU A 65 -13.506 -14.879 2.410 1.00 0.00 C ATOM 928 OE1 GLU A 65 -13.067 -15.956 2.772 1.00 0.00 O ATOM 929 OE2 GLU A 65 -13.093 -13.706 3.009 1.00 0.00 O ATOM 0 H GLU A 65 -13.163 -12.930 -0.512 1.00 0.00 H new ATOM 0 HA GLU A 65 -13.855 -14.954 -2.236 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -14.189 -16.249 -0.206 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -12.803 -15.199 0.008 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -14.741 -13.632 1.154 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -15.418 -15.217 1.468 1.00 0.00 H new ATOM 937 N ILE A 66 -16.430 -13.345 -1.329 1.00 0.00 N ATOM 938 CA ILE A 66 -17.862 -13.127 -1.382 1.00 0.00 C ATOM 939 C ILE A 66 -18.011 -11.620 -1.515 1.00 0.00 C ATOM 940 O ILE A 66 -18.399 -11.109 -2.564 1.00 0.00 O ATOM 941 CB ILE A 66 -18.629 -13.588 -0.131 1.00 0.00 C ATOM 942 CG1 ILE A 66 -18.348 -15.056 0.255 1.00 0.00 C ATOM 943 CG2 ILE A 66 -20.134 -13.386 -0.392 1.00 0.00 C ATOM 944 CD1 ILE A 66 -18.911 -15.425 1.627 1.00 0.00 C ATOM 0 H ILE A 66 -15.934 -12.511 -1.014 1.00 0.00 H new ATOM 0 HA ILE A 66 -18.283 -13.709 -2.202 1.00 0.00 H new ATOM 0 HB ILE A 66 -18.288 -12.989 0.713 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -18.780 -15.714 -0.499 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -17.272 -15.229 0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -20.701 -13.706 0.482 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -20.331 -12.332 -0.586 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -20.436 -13.977 -1.257 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -18.683 -16.468 1.845 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -18.460 -14.788 2.388 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -19.992 -15.282 1.627 1.00 0.00 H new ATOM 956 N GLU A 67 -17.634 -10.894 -0.444 1.00 0.00 N ATOM 957 CA GLU A 67 -17.380 -9.481 -0.396 1.00 0.00 C ATOM 958 C GLU A 67 -16.012 -9.389 0.327 1.00 0.00 C ATOM 959 O GLU A 67 -15.502 -8.250 0.491 1.00 0.00 O ATOM 960 CB GLU A 67 -18.416 -8.701 0.459 1.00 0.00 C ATOM 961 CG GLU A 67 -19.837 -8.628 -0.146 1.00 0.00 C ATOM 962 CD GLU A 67 -20.776 -7.822 0.754 1.00 0.00 C ATOM 963 OE1 GLU A 67 -20.543 -7.417 1.879 1.00 0.00 O ATOM 964 OE2 GLU A 67 -22.001 -7.555 0.176 1.00 0.00 O ATOM 965 OXT GLU A 67 -15.487 -10.467 0.745 1.00 0.00 O ATOM 0 H GLU A 67 -17.495 -11.333 0.466 1.00 0.00 H new ATOM 0 HA GLU A 67 -17.419 -9.051 -1.397 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -18.479 -9.168 1.442 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -18.049 -7.686 0.611 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -19.792 -8.170 -1.134 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -20.231 -9.635 -0.280 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 1.149 -13.778 4.686 1.00 0.00 CL HETATM 975 CL CL A 69 4.676 -5.694 6.962 1.00 0.00 CL HETATM 976 CL CL A 70 -7.862 3.479 9.017 1.00 0.00 CL HETATM 977 CL CL A 71 -8.272 -6.081 15.433 1.00 0.00 CL HETATM 978 CL CL A 72 5.472 15.135 5.956 1.00 0.00 CL HETATM 979 CL CL A 73 14.863 -0.997 3.992 1.00 0.00 CL HETATM 980 CL CL A 74 -3.245 -6.641 -9.734 1.00 0.00 CL HETATM 981 CL CL A 75 1.604 8.853 -6.493 1.00 0.00 CL HETATM 982 CL CL A 76 9.104 0.855 6.890 1.00 0.00 CL HETATM 983 CL CL A 77 1.075 14.847 4.407 1.00 0.00 CL HETATM 984 CL CL A 78 -0.490 -9.840 13.279 1.00 0.00 CL