USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 353 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 22 LYS NZ :NH3+ 179:sc= 1.19 (180deg=1.19) USER MOD Set 1.2: A 57 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 12 TYR OH : rot 180:sc= 0.889 USER MOD Set 2.2: A 48 GLN : amide:sc= 1.04 K(o=1.9,f=0.93) USER MOD Single : A 9 ASN : amide:sc= 1.02 K(o=1,f=-0.6) USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= 0.457 (180deg=0.189) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -44:sc= 1.24 USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= -0.0539 (180deg=-0.45) USER MOD Single : A 20 CYS SG : rot 180:sc= 0.682 USER MOD Single : A 23 LYS NZ :NH3+ -142:sc= 0.0217 (180deg=-0.191) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= 0.643 (180deg=0.324) USER MOD Single : A 47 HIS : no HE2:sc= -1.56! C(o=-1.6!,f=-5.8!) USER MOD Single : A 59 ASN : amide:sc= 0.0568 K(o=0.057,f=-9.7!) USER MOD Single : A 60 LYS NZ :NH3+ 141:sc= 0.559 (180deg=-1.23) USER MOD Single : A 63 LYS NZ :NH3+ -146:sc= 0.764 (180deg=0.227) USER MOD Single : A 66 SER OG : rot -171:sc= 1.46 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -3.120 9.283 -7.502 1.00 0.00 N ATOM 84 CA CYS A 6 -2.720 7.876 -7.456 1.00 0.00 C ATOM 85 C CYS A 6 -3.920 6.954 -7.270 1.00 0.00 C ATOM 86 O CYS A 6 -3.921 5.833 -7.773 1.00 0.00 O ATOM 87 CB CYS A 6 -1.739 7.645 -6.309 1.00 0.00 C ATOM 88 SG CYS A 6 -2.457 7.985 -4.681 1.00 0.00 S ATOM 0 HA CYS A 6 -2.247 7.643 -8.410 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.392 6.612 -6.338 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.864 8.279 -6.453 1.00 0.00 H new ATOM 93 N GLY A 7 -4.922 7.401 -6.511 1.00 0.00 N ATOM 94 CA GLY A 7 -6.035 6.555 -6.137 1.00 0.00 C ATOM 95 C GLY A 7 -7.137 7.377 -5.489 1.00 0.00 C ATOM 96 O GLY A 7 -7.976 7.933 -6.192 1.00 0.00 O ATOM 0 H GLY A 7 -4.977 8.352 -6.146 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.424 6.046 -7.019 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.696 5.783 -5.447 1.00 0.00 H new ATOM 100 N GLU A 8 -7.123 7.496 -4.159 1.00 0.00 N ATOM 101 CA GLU A 8 -8.242 8.058 -3.415 1.00 0.00 C ATOM 102 C GLU A 8 -7.916 9.466 -2.908 1.00 0.00 C ATOM 103 O GLU A 8 -7.810 9.718 -1.708 1.00 0.00 O ATOM 104 CB GLU A 8 -8.654 7.076 -2.311 1.00 0.00 C ATOM 105 CG GLU A 8 -8.742 5.616 -2.794 1.00 0.00 C ATOM 106 CD GLU A 8 -9.813 5.427 -3.862 1.00 0.00 C ATOM 107 OE1 GLU A 8 -11.004 5.498 -3.485 1.00 0.00 O ATOM 108 OE2 GLU A 8 -9.424 5.215 -5.030 1.00 0.00 O ATOM 0 H GLU A 8 -6.339 7.206 -3.575 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.105 8.187 -4.069 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.936 7.138 -1.493 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.621 7.377 -1.909 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.775 5.308 -3.193 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.959 4.967 -1.946 1.00 0.00 H new ATOM 115 N ASN A 9 -7.796 10.395 -3.859 1.00 0.00 N ATOM 116 CA ASN A 9 -7.624 11.824 -3.607 1.00 0.00 C ATOM 117 C ASN A 9 -6.281 12.138 -2.936 1.00 0.00 C ATOM 118 O ASN A 9 -6.197 12.998 -2.060 1.00 0.00 O ATOM 119 CB ASN A 9 -8.827 12.375 -2.823 1.00 0.00 C ATOM 120 CG ASN A 9 -8.951 13.892 -2.933 1.00 0.00 C ATOM 121 OD1 ASN A 9 -8.817 14.457 -4.013 1.00 0.00 O ATOM 122 ND2 ASN A 9 -9.257 14.568 -1.832 1.00 0.00 N ATOM 0 H ASN A 9 -7.817 10.166 -4.853 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.594 12.338 -4.567 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.741 11.911 -3.193 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.731 12.097 -1.774 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.386 15.579 -1.874 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.363 14.076 -0.945 1.00 0.00 H new ATOM 129 N GLU A 10 -5.222 11.457 -3.389 1.00 0.00 N ATOM 130 CA GLU A 10 -3.836 11.741 -3.049 1.00 0.00 C ATOM 131 C GLU A 10 -3.062 11.893 -4.360 1.00 0.00 C ATOM 132 O GLU A 10 -3.299 11.123 -5.293 1.00 0.00 O ATOM 133 CB GLU A 10 -3.249 10.612 -2.192 1.00 0.00 C ATOM 134 CG GLU A 10 -3.963 10.448 -0.845 1.00 0.00 C ATOM 135 CD GLU A 10 -3.172 9.605 0.163 1.00 0.00 C ATOM 136 OE1 GLU A 10 -1.939 9.487 -0.013 1.00 0.00 O ATOM 137 OE2 GLU A 10 -3.810 9.115 1.120 1.00 0.00 O ATOM 0 H GLU A 10 -5.318 10.665 -4.025 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.765 12.657 -2.463 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.309 9.675 -2.745 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.192 10.810 -2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.148 11.433 -0.418 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.936 9.985 -1.011 1.00 0.00 H new ATOM 144 N LYS A 11 -2.170 12.886 -4.439 1.00 0.00 N ATOM 145 CA LYS A 11 -1.434 13.229 -5.651 1.00 0.00 C ATOM 146 C LYS A 11 -0.075 12.539 -5.649 1.00 0.00 C ATOM 147 O LYS A 11 0.553 12.464 -4.594 1.00 0.00 O ATOM 148 CB LYS A 11 -1.259 14.752 -5.769 1.00 0.00 C ATOM 149 CG LYS A 11 -0.438 15.403 -4.642 1.00 0.00 C ATOM 150 CD LYS A 11 -0.172 16.892 -4.913 1.00 0.00 C ATOM 151 CE LYS A 11 0.729 17.165 -6.129 1.00 0.00 C ATOM 152 NZ LYS A 11 2.010 16.438 -6.063 1.00 0.00 N ATOM 0 H LYS A 11 -1.938 13.483 -3.645 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.005 12.884 -6.513 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.779 14.974 -6.722 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.246 15.215 -5.793 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.970 15.296 -3.697 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.511 14.878 -4.535 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.126 17.398 -5.062 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.288 17.333 -4.029 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.201 16.880 -7.039 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.926 18.235 -6.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.720 16.932 -6.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.335 16.396 -5.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.880 15.472 -6.426 1.00 0.00 H new ATOM 166 N TYR A 12 0.397 12.064 -6.807 1.00 0.00 N ATOM 167 CA TYR A 12 1.749 11.534 -6.942 1.00 0.00 C ATOM 168 C TYR A 12 2.761 12.536 -6.378 1.00 0.00 C ATOM 169 O TYR A 12 2.773 13.699 -6.786 1.00 0.00 O ATOM 170 CB TYR A 12 2.083 11.194 -8.399 1.00 0.00 C ATOM 171 CG TYR A 12 3.476 10.607 -8.556 1.00 0.00 C ATOM 172 CD1 TYR A 12 3.686 9.227 -8.375 1.00 0.00 C ATOM 173 CD2 TYR A 12 4.583 11.466 -8.695 1.00 0.00 C ATOM 174 CE1 TYR A 12 4.994 8.713 -8.323 1.00 0.00 C ATOM 175 CE2 TYR A 12 5.889 10.958 -8.597 1.00 0.00 C ATOM 176 CZ TYR A 12 6.096 9.584 -8.397 1.00 0.00 C ATOM 177 OH TYR A 12 7.365 9.093 -8.278 1.00 0.00 O ATOM 0 H TYR A 12 -0.147 12.038 -7.669 1.00 0.00 H new ATOM 0 HA TYR A 12 1.805 10.607 -6.372 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.348 10.485 -8.781 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.002 12.095 -9.007 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.841 8.562 -8.276 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.427 12.519 -8.878 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.152 7.649 -8.226 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.735 11.625 -8.676 1.00 0.00 H new ATOM 0 HH TYR A 12 8.009 9.828 -8.353 1.00 0.00 H new ATOM 187 N ASP A 13 3.596 12.082 -5.444 1.00 0.00 N ATOM 188 CA ASP A 13 4.701 12.820 -4.864 1.00 0.00 C ATOM 189 C ASP A 13 5.476 11.833 -4.005 1.00 0.00 C ATOM 190 O ASP A 13 4.871 10.962 -3.385 1.00 0.00 O ATOM 191 CB ASP A 13 4.208 13.967 -3.983 1.00 0.00 C ATOM 192 CG ASP A 13 5.368 14.694 -3.311 1.00 0.00 C ATOM 193 OD1 ASP A 13 6.317 15.046 -4.044 1.00 0.00 O ATOM 194 OD2 ASP A 13 5.295 14.868 -2.076 1.00 0.00 O ATOM 0 H ASP A 13 3.510 11.142 -5.057 1.00 0.00 H new ATOM 0 HA ASP A 13 5.314 13.254 -5.654 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.637 14.672 -4.587 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.531 13.578 -3.222 1.00 0.00 H new ATOM 199 N SER A 14 6.796 11.974 -3.959 1.00 0.00 N ATOM 200 CA SER A 14 7.673 10.989 -3.365 1.00 0.00 C ATOM 201 C SER A 14 7.583 10.912 -1.836 1.00 0.00 C ATOM 202 O SER A 14 8.514 11.332 -1.149 1.00 0.00 O ATOM 203 CB SER A 14 9.097 11.262 -3.855 1.00 0.00 C ATOM 204 OG SER A 14 9.076 11.541 -5.246 1.00 0.00 O ATOM 0 H SER A 14 7.285 12.785 -4.338 1.00 0.00 H new ATOM 0 HA SER A 14 7.349 10.000 -3.690 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.524 12.104 -3.311 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.733 10.399 -3.656 1.00 0.00 H new ATOM 0 HG SER A 14 9.988 11.717 -5.558 1.00 0.00 H new ATOM 210 N CYS A 15 6.485 10.371 -1.295 1.00 0.00 N ATOM 211 CA CYS A 15 6.407 10.040 0.128 1.00 0.00 C ATOM 212 C CYS A 15 5.514 8.839 0.431 1.00 0.00 C ATOM 213 O CYS A 15 4.864 8.804 1.464 1.00 0.00 O ATOM 214 CB CYS A 15 6.163 11.249 1.062 1.00 0.00 C ATOM 215 SG CYS A 15 7.462 11.495 2.306 1.00 0.00 S ATOM 0 H CYS A 15 5.640 10.154 -1.823 1.00 0.00 H new ATOM 0 HA CYS A 15 7.417 9.716 0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.078 12.151 0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.208 11.115 1.570 1.00 0.00 H new ATOM 220 N GLY A 16 5.509 7.825 -0.438 1.00 0.00 N ATOM 221 CA GLY A 16 4.891 6.524 -0.172 1.00 0.00 C ATOM 222 C GLY A 16 3.533 6.582 0.523 1.00 0.00 C ATOM 223 O GLY A 16 3.411 6.140 1.662 1.00 0.00 O ATOM 0 H GLY A 16 5.941 7.886 -1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.776 5.994 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.571 5.935 0.443 1.00 0.00 H new ATOM 227 N SER A 17 2.515 7.121 -0.147 1.00 0.00 N ATOM 228 CA SER A 17 1.163 7.195 0.392 1.00 0.00 C ATOM 229 C SER A 17 1.140 8.105 1.628 1.00 0.00 C ATOM 230 O SER A 17 0.594 7.744 2.671 1.00 0.00 O ATOM 231 CB SER A 17 0.617 5.792 0.701 1.00 0.00 C ATOM 232 OG SER A 17 0.950 4.871 -0.321 1.00 0.00 O ATOM 0 H SER A 17 2.608 7.519 -1.082 1.00 0.00 H new ATOM 0 HA SER A 17 0.505 7.633 -0.359 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.021 5.444 1.652 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.466 5.838 0.812 1.00 0.00 H new ATOM 0 HG SER A 17 0.797 5.284 -1.196 1.00 0.00 H new ATOM 238 N LYS A 18 1.803 9.261 1.522 1.00 0.00 N ATOM 239 CA LYS A 18 2.070 10.186 2.618 1.00 0.00 C ATOM 240 C LYS A 18 2.690 9.463 3.821 1.00 0.00 C ATOM 241 O LYS A 18 2.507 9.913 4.943 1.00 0.00 O ATOM 242 CB LYS A 18 0.762 10.905 3.014 1.00 0.00 C ATOM 243 CG LYS A 18 1.025 12.285 3.632 1.00 0.00 C ATOM 244 CD LYS A 18 -0.276 12.915 4.136 1.00 0.00 C ATOM 245 CE LYS A 18 -0.026 14.329 4.667 1.00 0.00 C ATOM 246 NZ LYS A 18 -1.286 14.996 5.039 1.00 0.00 N ATOM 0 H LYS A 18 2.182 9.587 0.633 1.00 0.00 H new ATOM 0 HA LYS A 18 2.795 10.927 2.283 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.130 11.017 2.133 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.211 10.289 3.725 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.731 12.190 4.457 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.487 12.938 2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.006 12.949 3.327 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.703 12.296 4.925 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.632 14.282 5.535 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.489 14.918 3.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.206 16.017 4.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.066 14.603 4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.476 14.840 6.049 1.00 0.00 H new ATOM 260 N GLU A 19 3.404 8.353 3.616 1.00 0.00 N ATOM 261 CA GLU A 19 3.868 7.414 4.630 1.00 0.00 C ATOM 262 C GLU A 19 2.798 7.155 5.698 1.00 0.00 C ATOM 263 O GLU A 19 3.112 6.976 6.874 1.00 0.00 O ATOM 264 CB GLU A 19 5.248 7.776 5.199 1.00 0.00 C ATOM 265 CG GLU A 19 5.295 9.115 5.951 1.00 0.00 C ATOM 266 CD GLU A 19 6.620 9.324 6.677 1.00 0.00 C ATOM 267 OE1 GLU A 19 7.013 8.402 7.424 1.00 0.00 O ATOM 268 OE2 GLU A 19 7.208 10.411 6.489 1.00 0.00 O ATOM 0 H GLU A 19 3.689 8.072 2.678 1.00 0.00 H new ATOM 0 HA GLU A 19 4.026 6.458 4.131 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.568 6.983 5.875 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.968 7.808 4.381 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.137 9.931 5.246 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.478 9.153 6.672 1.00 0.00 H new ATOM 275 N CYS A 20 1.530 7.123 5.275 1.00 0.00 N ATOM 276 CA CYS A 20 0.356 7.074 6.137 1.00 0.00 C ATOM 277 C CYS A 20 0.490 8.000 7.356 1.00 0.00 C ATOM 278 O CYS A 20 0.122 7.649 8.475 1.00 0.00 O ATOM 279 CB CYS A 20 0.103 5.628 6.542 1.00 0.00 C ATOM 280 SG CYS A 20 -1.545 5.271 7.171 1.00 0.00 S ATOM 0 H CYS A 20 1.290 7.131 4.284 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.506 7.446 5.582 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.288 4.990 5.678 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.831 5.351 7.304 1.00 0.00 H new ATOM 0 HG CYS A 20 -1.629 4.010 7.476 1.00 0.00 H new ATOM 285 N ASP A 21 1.045 9.192 7.124 1.00 0.00 N ATOM 286 CA ASP A 21 1.428 10.150 8.143 1.00 0.00 C ATOM 287 C ASP A 21 0.183 10.607 8.896 1.00 0.00 C ATOM 288 O ASP A 21 -0.106 10.107 9.985 1.00 0.00 O ATOM 289 CB ASP A 21 2.220 11.312 7.514 1.00 0.00 C ATOM 290 CG ASP A 21 2.568 12.368 8.554 1.00 0.00 C ATOM 291 OD1 ASP A 21 3.447 12.071 9.390 1.00 0.00 O ATOM 292 OD2 ASP A 21 1.934 13.444 8.503 1.00 0.00 O ATOM 0 H ASP A 21 1.245 9.522 6.180 1.00 0.00 H new ATOM 0 HA ASP A 21 2.095 9.687 8.870 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.134 10.929 7.061 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.633 11.765 6.715 1.00 0.00 H new ATOM 297 N LYS A 22 -0.581 11.532 8.309 1.00 0.00 N ATOM 298 CA LYS A 22 -1.828 11.980 8.901 1.00 0.00 C ATOM 299 C LYS A 22 -2.934 10.958 8.649 1.00 0.00 C ATOM 300 O LYS A 22 -3.918 11.235 7.960 1.00 0.00 O ATOM 301 CB LYS A 22 -2.209 13.381 8.409 1.00 0.00 C ATOM 302 CG LYS A 22 -1.146 14.430 8.764 1.00 0.00 C ATOM 303 CD LYS A 22 -1.780 15.762 9.192 1.00 0.00 C ATOM 304 CE LYS A 22 -2.709 16.354 8.125 1.00 0.00 C ATOM 305 NZ LYS A 22 -3.308 17.619 8.583 1.00 0.00 N ATOM 0 H LYS A 22 -0.351 11.981 7.423 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.691 12.057 9.980 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.348 13.359 7.328 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.164 13.671 8.848 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.517 14.052 9.569 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.497 14.596 7.904 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.343 15.611 10.113 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.990 16.479 9.416 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.149 16.526 7.206 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.498 15.640 7.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.918 18.005 7.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.875 17.445 9.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.554 18.301 8.801 1.00 0.00 H new ATOM 319 N LYS A 23 -2.778 9.755 9.202 1.00 0.00 N ATOM 320 CA LYS A 23 -3.883 8.815 9.215 1.00 0.00 C ATOM 321 C LYS A 23 -4.982 9.445 10.076 1.00 0.00 C ATOM 322 O LYS A 23 -4.689 10.304 10.910 1.00 0.00 O ATOM 323 CB LYS A 23 -3.415 7.428 9.685 1.00 0.00 C ATOM 324 CG LYS A 23 -3.053 7.284 11.173 1.00 0.00 C ATOM 325 CD LYS A 23 -4.295 7.032 12.040 1.00 0.00 C ATOM 326 CE LYS A 23 -3.935 6.605 13.466 1.00 0.00 C ATOM 327 NZ LYS A 23 -5.150 6.459 14.289 1.00 0.00 N ATOM 0 H LYS A 23 -1.917 9.420 9.635 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.287 8.633 8.219 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.201 6.709 9.456 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.543 7.146 9.095 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.349 6.461 11.298 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.549 8.189 11.514 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.899 7.939 12.077 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.908 6.259 11.576 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.391 5.661 13.442 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.272 7.344 13.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.960 6.803 15.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.923 7.014 13.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.425 5.457 14.327 1.00 0.00 H new ATOM 341 N CYS A 24 -6.243 9.067 9.891 1.00 0.00 N ATOM 342 CA CYS A 24 -7.315 9.626 10.702 1.00 0.00 C ATOM 343 C CYS A 24 -7.127 9.325 12.191 1.00 0.00 C ATOM 344 O CYS A 24 -7.475 8.245 12.667 1.00 0.00 O ATOM 345 CB CYS A 24 -8.658 9.097 10.219 1.00 0.00 C ATOM 346 SG CYS A 24 -10.068 9.683 11.176 1.00 0.00 S ATOM 0 H CYS A 24 -6.544 8.384 9.195 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.288 10.710 10.587 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.796 9.384 9.177 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.639 8.008 10.250 1.00 0.00 H new ATOM 351 N LYS A 25 -6.548 10.272 12.935 1.00 0.00 N ATOM 352 CA LYS A 25 -6.499 10.233 14.390 1.00 0.00 C ATOM 353 C LYS A 25 -7.936 10.446 14.862 1.00 0.00 C ATOM 354 O LYS A 25 -8.297 11.556 15.235 1.00 0.00 O ATOM 355 CB LYS A 25 -5.554 11.325 14.935 1.00 0.00 C ATOM 356 CG LYS A 25 -4.122 10.841 15.213 1.00 0.00 C ATOM 357 CD LYS A 25 -3.353 10.247 14.027 1.00 0.00 C ATOM 358 CE LYS A 25 -2.594 11.282 13.189 1.00 0.00 C ATOM 359 NZ LYS A 25 -3.490 12.247 12.540 1.00 0.00 N ATOM 0 H LYS A 25 -6.097 11.094 12.534 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.106 9.284 14.756 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.515 12.146 14.219 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.975 11.726 15.857 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.549 11.682 15.603 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.164 10.090 16.002 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.644 9.508 14.401 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.054 9.717 13.382 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.891 11.817 13.828 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.006 10.768 12.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.967 12.769 11.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.286 11.741 12.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.853 12.915 13.249 1.00 0.00 H new ATOM 615 N VAL A 43 3.922 2.432 7.676 1.00 0.00 N ATOM 616 CA VAL A 43 4.425 2.079 6.348 1.00 0.00 C ATOM 617 C VAL A 43 5.845 2.638 6.224 1.00 0.00 C ATOM 618 O VAL A 43 6.759 1.925 5.819 1.00 0.00 O ATOM 619 CB VAL A 43 3.495 2.557 5.210 1.00 0.00 C ATOM 620 CG1 VAL A 43 2.211 1.719 5.200 1.00 0.00 C ATOM 621 CG2 VAL A 43 3.115 4.035 5.303 1.00 0.00 C ATOM 0 HA VAL A 43 4.446 0.994 6.241 1.00 0.00 H new ATOM 0 HB VAL A 43 4.060 2.428 4.287 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.560 2.061 4.396 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.462 0.670 5.042 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.697 1.829 6.155 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.461 4.296 4.471 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.596 4.219 6.243 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.017 4.646 5.261 1.00 0.00 H new ATOM 631 N ARG A 44 6.030 3.909 6.607 1.00 0.00 N ATOM 632 CA ARG A 44 7.311 4.599 6.765 1.00 0.00 C ATOM 633 C ARG A 44 8.019 4.914 5.440 1.00 0.00 C ATOM 634 O ARG A 44 8.534 6.016 5.264 1.00 0.00 O ATOM 635 CB ARG A 44 8.213 3.829 7.745 1.00 0.00 C ATOM 636 CG ARG A 44 9.371 4.667 8.308 1.00 0.00 C ATOM 637 CD ARG A 44 8.900 5.741 9.299 1.00 0.00 C ATOM 638 NE ARG A 44 10.046 6.400 9.938 1.00 0.00 N ATOM 639 CZ ARG A 44 9.949 7.336 10.893 1.00 0.00 C ATOM 640 NH1 ARG A 44 8.754 7.729 11.348 1.00 0.00 N ATOM 641 NH2 ARG A 44 11.063 7.880 11.392 1.00 0.00 N ATOM 0 H ARG A 44 5.240 4.516 6.827 1.00 0.00 H new ATOM 0 HA ARG A 44 7.091 5.578 7.192 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.606 3.463 8.573 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.622 2.955 7.238 1.00 0.00 H new ATOM 0 HG2 ARG A 44 10.083 4.008 8.805 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.901 5.146 7.485 1.00 0.00 H new ATOM 0 HD2 ARG A 44 8.293 6.482 8.778 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.265 5.287 10.060 1.00 0.00 H new ATOM 0 HE ARG A 44 10.981 6.127 9.634 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.902 7.316 10.968 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.694 8.442 12.075 1.00 0.00 H new ATOM 0 HH21 ARG A 44 11.975 7.582 11.046 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.001 8.593 12.119 1.00 0.00 H new ATOM 655 N VAL A 45 8.081 3.950 4.518 1.00 0.00 N ATOM 656 CA VAL A 45 8.864 4.020 3.294 1.00 0.00 C ATOM 657 C VAL A 45 8.405 5.131 2.339 1.00 0.00 C ATOM 658 O VAL A 45 7.721 4.874 1.345 1.00 0.00 O ATOM 659 CB VAL A 45 8.930 2.633 2.614 1.00 0.00 C ATOM 660 CG1 VAL A 45 9.771 1.671 3.464 1.00 0.00 C ATOM 661 CG2 VAL A 45 7.562 1.980 2.348 1.00 0.00 C ATOM 0 H VAL A 45 7.569 3.073 4.611 1.00 0.00 H new ATOM 0 HA VAL A 45 9.878 4.303 3.575 1.00 0.00 H new ATOM 0 HB VAL A 45 9.385 2.816 1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 45 9.812 0.696 2.977 1.00 0.00 H new ATOM 0 HG12 VAL A 45 10.781 2.067 3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.318 1.566 4.450 1.00 0.00 H new ATOM 0 HG21 VAL A 45 7.708 1.012 1.869 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.035 1.842 3.292 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.973 2.623 1.694 1.00 0.00 H new ATOM 671 N CYS A 46 8.829 6.371 2.604 1.00 0.00 N ATOM 672 CA CYS A 46 8.671 7.485 1.677 1.00 0.00 C ATOM 673 C CYS A 46 9.552 7.244 0.456 1.00 0.00 C ATOM 674 O CYS A 46 10.623 7.826 0.310 1.00 0.00 O ATOM 675 CB CYS A 46 9.023 8.838 2.298 1.00 0.00 C ATOM 676 SG CYS A 46 7.709 9.645 3.244 1.00 0.00 S ATOM 0 H CYS A 46 9.294 6.627 3.475 1.00 0.00 H new ATOM 0 HA CYS A 46 7.618 7.528 1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.883 8.701 2.953 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.334 9.512 1.500 1.00 0.00 H new ATOM 681 N HIS A 47 9.079 6.360 -0.413 1.00 0.00 N ATOM 682 CA HIS A 47 9.633 6.129 -1.725 1.00 0.00 C ATOM 683 C HIS A 47 8.914 7.092 -2.680 1.00 0.00 C ATOM 684 O HIS A 47 8.978 8.305 -2.508 1.00 0.00 O ATOM 685 CB HIS A 47 9.587 4.616 -2.052 1.00 0.00 C ATOM 686 CG HIS A 47 8.223 3.963 -2.180 1.00 0.00 C ATOM 687 ND1 HIS A 47 7.151 4.110 -1.324 1.00 0.00 N ATOM 688 CD2 HIS A 47 7.750 3.365 -3.320 1.00 0.00 C ATOM 689 CE1 HIS A 47 6.057 3.673 -1.969 1.00 0.00 C ATOM 690 NE2 HIS A 47 6.369 3.218 -3.191 1.00 0.00 N ATOM 0 H HIS A 47 8.273 5.769 -0.210 1.00 0.00 H new ATOM 0 HA HIS A 47 10.695 6.357 -1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.123 4.459 -2.988 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.140 4.088 -1.275 1.00 0.00 H new ATOM 0 HD1 HIS A 47 7.183 4.482 -0.375 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.343 3.061 -4.170 1.00 0.00 H new ATOM 0 HE1 HIS A 47 5.058 3.686 -1.558 1.00 0.00 H new ATOM 698 N GLN A 48 8.214 6.554 -3.671 1.00 0.00 N ATOM 699 CA GLN A 48 7.452 7.259 -4.682 1.00 0.00 C ATOM 700 C GLN A 48 5.998 7.436 -4.218 1.00 0.00 C ATOM 701 O GLN A 48 5.736 8.098 -3.212 1.00 0.00 O ATOM 702 CB GLN A 48 7.584 6.486 -6.004 1.00 0.00 C ATOM 703 CG GLN A 48 9.049 6.378 -6.430 1.00 0.00 C ATOM 704 CD GLN A 48 9.180 5.864 -7.860 1.00 0.00 C ATOM 705 OE1 GLN A 48 9.758 4.809 -8.095 1.00 0.00 O ATOM 706 NE2 GLN A 48 8.642 6.601 -8.828 1.00 0.00 N ATOM 0 H GLN A 48 8.163 5.543 -3.794 1.00 0.00 H new ATOM 0 HA GLN A 48 7.837 8.266 -4.843 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.160 5.488 -5.890 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.011 6.989 -6.783 1.00 0.00 H new ATOM 0 HG2 GLN A 48 9.525 7.355 -6.349 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.578 5.708 -5.752 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.167 7.475 -8.600 1.00 0.00 H new ATOM 0 HE22 GLN A 48 8.704 6.293 -9.798 1.00 0.00 H new ATOM 715 N ASP A 49 5.078 6.752 -4.907 1.00 0.00 N ATOM 716 CA ASP A 49 3.628 6.870 -4.841 1.00 0.00 C ATOM 717 C ASP A 49 3.149 8.311 -4.590 1.00 0.00 C ATOM 718 O ASP A 49 3.630 9.225 -5.259 1.00 0.00 O ATOM 719 CB ASP A 49 3.110 5.818 -3.848 1.00 0.00 C ATOM 720 CG ASP A 49 1.612 5.564 -3.959 1.00 0.00 C ATOM 721 OD1 ASP A 49 1.150 5.291 -5.086 1.00 0.00 O ATOM 722 OD2 ASP A 49 0.958 5.679 -2.900 1.00 0.00 O ATOM 0 H ASP A 49 5.360 6.041 -5.582 1.00 0.00 H new ATOM 0 HA ASP A 49 3.186 6.653 -5.813 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.643 4.881 -4.012 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.341 6.142 -2.833 1.00 0.00 H new ATOM 727 N CYS A 50 2.160 8.516 -3.714 1.00 0.00 N ATOM 728 CA CYS A 50 1.457 9.782 -3.540 1.00 0.00 C ATOM 729 C CYS A 50 1.525 10.327 -2.124 1.00 0.00 C ATOM 730 O CYS A 50 1.999 9.653 -1.211 1.00 0.00 O ATOM 731 CB CYS A 50 -0.001 9.604 -3.988 1.00 0.00 C ATOM 732 SG CYS A 50 -0.833 8.112 -3.405 1.00 0.00 S ATOM 0 H CYS A 50 1.820 7.783 -3.091 1.00 0.00 H new ATOM 0 HA CYS A 50 1.959 10.525 -4.160 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.572 10.469 -3.651 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.028 9.609 -5.078 1.00 0.00 H new ATOM 737 N VAL A 51 1.038 11.562 -1.969 1.00 0.00 N ATOM 738 CA VAL A 51 0.791 12.239 -0.708 1.00 0.00 C ATOM 739 C VAL A 51 -0.569 12.930 -0.802 1.00 0.00 C ATOM 740 O VAL A 51 -1.072 13.166 -1.903 1.00 0.00 O ATOM 741 CB VAL A 51 1.900 13.256 -0.386 1.00 0.00 C ATOM 742 CG1 VAL A 51 3.288 12.605 -0.424 1.00 0.00 C ATOM 743 CG2 VAL A 51 1.835 14.489 -1.298 1.00 0.00 C ATOM 0 H VAL A 51 0.794 12.143 -2.771 1.00 0.00 H new ATOM 0 HA VAL A 51 0.790 11.511 0.103 1.00 0.00 H new ATOM 0 HB VAL A 51 1.725 13.603 0.632 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.047 13.352 -0.192 1.00 0.00 H new ATOM 0 HG12 VAL A 51 3.333 11.801 0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.472 12.198 -1.418 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.636 15.179 -1.034 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.950 14.180 -2.337 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.873 14.985 -1.171 1.00 0.00 H new ATOM 753 N CYS A 52 -1.167 13.269 0.340 1.00 0.00 N ATOM 754 CA CYS A 52 -2.446 13.963 0.345 1.00 0.00 C ATOM 755 C CYS A 52 -2.264 15.435 0.016 1.00 0.00 C ATOM 756 O CYS A 52 -1.217 16.016 0.297 1.00 0.00 O ATOM 757 CB CYS A 52 -3.169 13.844 1.682 1.00 0.00 C ATOM 758 SG CYS A 52 -3.422 12.165 2.270 1.00 0.00 S ATOM 0 H CYS A 52 -0.786 13.074 1.266 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.056 13.482 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.602 14.393 2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.140 14.332 1.596 1.00 0.00 H new ATOM 763 N GLU A 53 -3.312 16.045 -0.536 1.00 0.00 N ATOM 764 CA GLU A 53 -3.364 17.482 -0.733 1.00 0.00 C ATOM 765 C GLU A 53 -3.846 18.166 0.552 1.00 0.00 C ATOM 766 O GLU A 53 -4.319 17.500 1.474 1.00 0.00 O ATOM 767 CB GLU A 53 -4.266 17.805 -1.931 1.00 0.00 C ATOM 768 CG GLU A 53 -3.781 17.073 -3.191 1.00 0.00 C ATOM 769 CD GLU A 53 -4.497 17.547 -4.451 1.00 0.00 C ATOM 770 OE1 GLU A 53 -5.693 17.889 -4.336 1.00 0.00 O ATOM 771 OE2 GLU A 53 -3.835 17.549 -5.513 1.00 0.00 O ATOM 0 H GLU A 53 -4.145 15.552 -0.857 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.368 17.865 -0.955 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.293 17.514 -1.708 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.271 18.880 -2.109 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.708 17.227 -3.307 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.938 16.001 -3.068 1.00 0.00 H new ATOM 778 N GLU A 54 -3.703 19.497 0.584 1.00 0.00 N ATOM 779 CA GLU A 54 -4.239 20.441 1.562 1.00 0.00 C ATOM 780 C GLU A 54 -4.404 19.873 2.981 1.00 0.00 C ATOM 781 O GLU A 54 -5.443 20.052 3.610 1.00 0.00 O ATOM 782 CB GLU A 54 -5.555 21.012 1.022 1.00 0.00 C ATOM 783 CG GLU A 54 -5.403 21.716 -0.333 1.00 0.00 C ATOM 784 CD GLU A 54 -6.746 22.257 -0.814 1.00 0.00 C ATOM 785 OE1 GLU A 54 -7.625 21.415 -1.099 1.00 0.00 O ATOM 786 OE2 GLU A 54 -6.871 23.499 -0.881 1.00 0.00 O ATOM 0 H GLU A 54 -3.163 19.977 -0.136 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.501 21.234 1.684 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.280 20.204 0.924 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.961 21.718 1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.687 22.533 -0.246 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.002 21.018 -1.068 1.00 0.00 H new ATOM 793 N GLY A 55 -3.358 19.219 3.492 1.00 0.00 N ATOM 794 CA GLY A 55 -3.323 18.660 4.836 1.00 0.00 C ATOM 795 C GLY A 55 -4.546 17.802 5.178 1.00 0.00 C ATOM 796 O GLY A 55 -4.994 17.811 6.323 1.00 0.00 O ATOM 0 H GLY A 55 -2.497 19.063 2.968 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -2.423 18.054 4.945 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -3.248 19.474 5.557 1.00 0.00 H new ATOM 800 N PHE A 56 -5.071 17.037 4.217 1.00 0.00 N ATOM 801 CA PHE A 56 -6.165 16.116 4.498 1.00 0.00 C ATOM 802 C PHE A 56 -5.676 14.958 5.374 1.00 0.00 C ATOM 803 O PHE A 56 -4.477 14.675 5.414 1.00 0.00 O ATOM 804 CB PHE A 56 -6.716 15.537 3.193 1.00 0.00 C ATOM 805 CG PHE A 56 -7.206 16.492 2.121 1.00 0.00 C ATOM 806 CD1 PHE A 56 -7.687 17.779 2.429 1.00 0.00 C ATOM 807 CD2 PHE A 56 -7.195 16.061 0.781 1.00 0.00 C ATOM 808 CE1 PHE A 56 -8.241 18.583 1.417 1.00 0.00 C ATOM 809 CE2 PHE A 56 -7.654 16.904 -0.240 1.00 0.00 C ATOM 810 CZ PHE A 56 -8.204 18.156 0.078 1.00 0.00 C ATOM 0 H PHE A 56 -4.756 17.040 3.247 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.946 16.669 5.020 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -5.936 14.917 2.751 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.543 14.875 3.449 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -7.630 18.149 3.442 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -6.830 15.074 0.538 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.696 19.530 1.669 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.585 16.591 -1.271 1.00 0.00 H new ATOM 0 HZ PHE A 56 -8.597 18.789 -0.704 1.00 0.00 H new ATOM 820 N TYR A 57 -6.613 14.266 6.034 1.00 0.00 N ATOM 821 CA TYR A 57 -6.335 13.053 6.790 1.00 0.00 C ATOM 822 C TYR A 57 -6.834 11.848 6.007 1.00 0.00 C ATOM 823 O TYR A 57 -7.866 11.929 5.338 1.00 0.00 O ATOM 824 CB TYR A 57 -7.029 13.089 8.151 1.00 0.00 C ATOM 825 CG TYR A 57 -6.501 14.163 9.072 1.00 0.00 C ATOM 826 CD1 TYR A 57 -6.893 15.499 8.882 1.00 0.00 C ATOM 827 CD2 TYR A 57 -5.574 13.838 10.076 1.00 0.00 C ATOM 828 CE1 TYR A 57 -6.437 16.503 9.744 1.00 0.00 C ATOM 829 CE2 TYR A 57 -5.099 14.851 10.931 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.540 16.177 10.774 1.00 0.00 C ATOM 831 OH TYR A 57 -5.012 17.159 11.557 1.00 0.00 O ATOM 0 H TYR A 57 -7.595 14.541 6.054 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.259 12.982 6.948 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.097 13.244 8.000 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.913 12.119 8.634 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -7.551 15.753 8.064 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.229 12.821 10.191 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.773 17.522 9.618 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.393 14.608 11.711 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.412 16.760 12.221 1.00 0.00 H new ATOM 841 N ARG A 58 -6.109 10.732 6.106 1.00 0.00 N ATOM 842 CA ARG A 58 -6.499 9.482 5.468 1.00 0.00 C ATOM 843 C ARG A 58 -7.633 8.887 6.304 1.00 0.00 C ATOM 844 O ARG A 58 -7.378 8.383 7.399 1.00 0.00 O ATOM 845 CB ARG A 58 -5.302 8.524 5.344 1.00 0.00 C ATOM 846 CG ARG A 58 -4.005 9.249 4.956 1.00 0.00 C ATOM 847 CD ARG A 58 -2.889 8.241 4.672 1.00 0.00 C ATOM 848 NE ARG A 58 -3.112 7.520 3.410 1.00 0.00 N ATOM 849 CZ ARG A 58 -2.757 6.254 3.133 1.00 0.00 C ATOM 850 NH1 ARG A 58 -2.293 5.423 4.072 1.00 0.00 N ATOM 851 NH2 ARG A 58 -2.876 5.806 1.880 1.00 0.00 N ATOM 0 H ARG A 58 -5.237 10.674 6.631 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.842 9.655 4.448 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.155 8.007 6.292 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.526 7.763 4.597 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -4.177 9.867 4.075 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.702 9.919 5.761 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -1.932 8.761 4.629 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.827 7.526 5.493 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.586 8.035 2.667 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.199 5.744 5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -2.033 4.468 3.825 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.232 6.423 1.150 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.611 4.847 1.654 1.00 0.00 H new ATOM 865 N ASN A 59 -8.874 8.990 5.820 1.00 0.00 N ATOM 866 CA ASN A 59 -10.072 8.676 6.597 1.00 0.00 C ATOM 867 C ASN A 59 -10.065 7.259 7.187 1.00 0.00 C ATOM 868 O ASN A 59 -10.361 7.079 8.368 1.00 0.00 O ATOM 869 CB ASN A 59 -11.349 9.035 5.821 1.00 0.00 C ATOM 870 CG ASN A 59 -11.747 8.058 4.717 1.00 0.00 C ATOM 871 OD1 ASN A 59 -10.970 7.207 4.287 1.00 0.00 O ATOM 872 ND2 ASN A 59 -12.975 8.190 4.226 1.00 0.00 N ATOM 0 H ASN A 59 -9.075 9.297 4.868 1.00 0.00 H new ATOM 0 HA ASN A 59 -10.063 9.318 7.478 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -12.174 9.110 6.529 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -11.218 10.022 5.378 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -13.293 7.577 3.475 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -13.600 8.904 4.600 1.00 0.00 H new ATOM 879 N LYS A 60 -9.697 6.265 6.379 1.00 0.00 N ATOM 880 CA LYS A 60 -9.568 4.870 6.775 1.00 0.00 C ATOM 881 C LYS A 60 -8.704 4.098 5.775 1.00 0.00 C ATOM 882 O LYS A 60 -7.814 3.352 6.171 1.00 0.00 O ATOM 883 CB LYS A 60 -10.951 4.221 6.976 1.00 0.00 C ATOM 884 CG LYS A 60 -11.786 4.035 5.696 1.00 0.00 C ATOM 885 CD LYS A 60 -13.277 3.757 5.956 1.00 0.00 C ATOM 886 CE LYS A 60 -13.587 2.594 6.911 1.00 0.00 C ATOM 887 NZ LYS A 60 -13.426 2.965 8.331 1.00 0.00 N ATOM 0 H LYS A 60 -9.473 6.419 5.396 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.058 4.831 7.737 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -10.811 3.246 7.443 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.522 4.831 7.676 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -11.696 4.931 5.082 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.368 3.210 5.119 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.731 4.663 6.358 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.761 3.556 5.000 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -14.608 2.253 6.742 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.929 1.756 6.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -14.181 2.522 8.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.501 2.636 8.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.483 3.999 8.428 1.00 0.00 H new ATOM 901 N ASP A 61 -8.979 4.267 4.476 1.00 0.00 N ATOM 902 CA ASP A 61 -8.401 3.459 3.409 1.00 0.00 C ATOM 903 C ASP A 61 -8.033 4.362 2.239 1.00 0.00 C ATOM 904 O ASP A 61 -8.830 4.515 1.321 1.00 0.00 O ATOM 905 CB ASP A 61 -9.436 2.415 2.970 1.00 0.00 C ATOM 906 CG ASP A 61 -8.969 1.608 1.760 1.00 0.00 C ATOM 907 OD1 ASP A 61 -7.769 1.257 1.738 1.00 0.00 O ATOM 908 OD2 ASP A 61 -9.820 1.364 0.878 1.00 0.00 O ATOM 0 H ASP A 61 -9.621 4.983 4.137 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.501 2.953 3.759 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -9.639 1.737 3.799 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -10.374 2.915 2.730 1.00 0.00 H new ATOM 913 N ASP A 62 -6.835 4.947 2.260 1.00 0.00 N ATOM 914 CA ASP A 62 -6.337 5.994 1.363 1.00 0.00 C ATOM 915 C ASP A 62 -7.253 7.201 1.074 1.00 0.00 C ATOM 916 O ASP A 62 -6.719 8.212 0.631 1.00 0.00 O ATOM 917 CB ASP A 62 -5.888 5.336 0.042 1.00 0.00 C ATOM 918 CG ASP A 62 -5.098 6.267 -0.883 1.00 0.00 C ATOM 919 OD1 ASP A 62 -4.006 6.696 -0.454 1.00 0.00 O ATOM 920 OD2 ASP A 62 -5.566 6.497 -2.020 1.00 0.00 O ATOM 0 H ASP A 62 -6.136 4.683 2.954 1.00 0.00 H new ATOM 0 HA ASP A 62 -5.516 6.452 1.915 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.275 4.465 0.272 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.769 4.975 -0.489 1.00 0.00 H new ATOM 925 N LYS A 63 -8.575 7.166 1.305 1.00 0.00 N ATOM 926 CA LYS A 63 -9.446 8.301 1.025 1.00 0.00 C ATOM 927 C LYS A 63 -8.999 9.504 1.863 1.00 0.00 C ATOM 928 O LYS A 63 -9.276 9.558 3.064 1.00 0.00 O ATOM 929 CB LYS A 63 -10.955 8.013 1.210 1.00 0.00 C ATOM 930 CG LYS A 63 -11.441 6.555 1.264 1.00 0.00 C ATOM 931 CD LYS A 63 -11.263 5.841 -0.078 1.00 0.00 C ATOM 932 CE LYS A 63 -11.864 4.434 -0.029 1.00 0.00 C ATOM 933 NZ LYS A 63 -11.503 3.656 -1.227 1.00 0.00 N ATOM 0 H LYS A 63 -9.060 6.354 1.688 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.339 8.523 -0.037 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.270 8.498 2.134 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.485 8.505 0.395 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.890 6.018 2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.493 6.534 1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -11.742 6.419 -0.869 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.203 5.780 -0.325 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.512 3.916 0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.949 4.502 0.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.288 3.021 -1.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.315 4.304 -2.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.651 3.092 -1.031 1.00 0.00 H new ATOM 947 N CYS A 64 -8.290 10.454 1.247 1.00 0.00 N ATOM 948 CA CYS A 64 -7.803 11.634 1.950 1.00 0.00 C ATOM 949 C CYS A 64 -8.765 12.790 1.730 1.00 0.00 C ATOM 950 O CYS A 64 -8.863 13.301 0.617 1.00 0.00 O ATOM 951 CB CYS A 64 -6.359 11.960 1.571 1.00 0.00 C ATOM 952 SG CYS A 64 -5.338 12.239 3.034 1.00 0.00 S ATOM 0 H CYS A 64 -8.042 10.424 0.258 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.776 11.433 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.942 11.141 0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.339 12.847 0.938 1.00 0.00 H new ATOM 957 N VAL A 65 -9.497 13.186 2.773 1.00 0.00 N ATOM 958 CA VAL A 65 -10.613 14.119 2.646 1.00 0.00 C ATOM 959 C VAL A 65 -10.778 14.951 3.921 1.00 0.00 C ATOM 960 O VAL A 65 -11.614 14.656 4.774 1.00 0.00 O ATOM 961 CB VAL A 65 -11.897 13.335 2.299 1.00 0.00 C ATOM 962 CG1 VAL A 65 -12.065 13.148 0.787 1.00 0.00 C ATOM 963 CG2 VAL A 65 -11.920 11.956 2.973 1.00 0.00 C ATOM 0 H VAL A 65 -9.331 12.868 3.728 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.409 14.821 1.838 1.00 0.00 H new ATOM 0 HB VAL A 65 -12.725 13.935 2.677 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -12.981 12.591 0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.121 14.123 0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.212 12.596 0.392 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.839 11.435 2.705 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -11.062 11.373 2.639 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.876 12.079 4.055 1.00 0.00 H new ATOM 973 N SER A 66 -10.023 16.050 4.015 1.00 0.00 N ATOM 974 CA SER A 66 -9.947 16.895 5.203 1.00 0.00 C ATOM 975 C SER A 66 -9.827 16.051 6.485 1.00 0.00 C ATOM 976 O SER A 66 -9.381 14.904 6.452 1.00 0.00 O ATOM 977 CB SER A 66 -11.196 17.804 5.204 1.00 0.00 C ATOM 978 OG SER A 66 -11.205 18.732 6.274 1.00 0.00 O ATOM 0 H SER A 66 -9.436 16.381 3.249 1.00 0.00 H new ATOM 0 HA SER A 66 -9.049 17.513 5.181 1.00 0.00 H new ATOM 0 HB2 SER A 66 -11.244 18.346 4.260 1.00 0.00 H new ATOM 0 HB3 SER A 66 -12.090 17.183 5.261 1.00 0.00 H new ATOM 0 HG SER A 66 -12.076 19.181 6.311 1.00 0.00 H new ATOM 984 N ALA A 67 -10.146 16.667 7.620 1.00 0.00 N ATOM 985 CA ALA A 67 -10.332 16.033 8.917 1.00 0.00 C ATOM 986 C ALA A 67 -11.801 15.648 9.081 1.00 0.00 C ATOM 987 O ALA A 67 -12.154 14.700 9.774 1.00 0.00 O ATOM 988 CB ALA A 67 -9.977 17.033 10.012 1.00 0.00 C ATOM 0 H ALA A 67 -10.289 17.676 7.659 1.00 0.00 H new ATOM 0 HA ALA A 67 -9.699 15.149 8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.113 16.567 10.988 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -8.938 17.342 9.899 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -10.626 17.905 9.932 1.00 0.00 H new ATOM 994 N GLU A 68 -12.667 16.441 8.454 1.00 0.00 N ATOM 995 CA GLU A 68 -14.102 16.409 8.633 1.00 0.00 C ATOM 996 C GLU A 68 -14.653 15.035 8.243 1.00 0.00 C ATOM 997 O GLU A 68 -15.359 14.391 9.021 1.00 0.00 O ATOM 998 CB GLU A 68 -14.684 17.565 7.812 1.00 0.00 C ATOM 999 CG GLU A 68 -14.079 18.917 8.246 1.00 0.00 C ATOM 1000 CD GLU A 68 -14.382 20.001 7.218 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -13.572 20.108 6.269 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -15.413 20.684 7.388 1.00 0.00 O ATOM 0 H GLU A 68 -12.368 17.148 7.783 1.00 0.00 H new ATOM 0 HA GLU A 68 -14.390 16.547 9.675 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.486 17.398 6.753 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -15.767 17.592 7.934 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -14.483 19.207 9.216 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -13.000 18.816 8.367 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.286 14.549 7.053 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.686 13.210 6.655 1.00 0.00 C ATOM 1011 C ASP A 69 -14.032 12.164 7.556 1.00 0.00 C ATOM 1012 O ASP A 69 -14.663 11.163 7.859 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.365 12.944 5.188 1.00 0.00 C ATOM 1014 CG ASP A 69 -14.927 11.589 4.761 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -14.202 10.584 4.931 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -16.078 11.583 4.276 1.00 0.00 O ATOM 0 H ASP A 69 -13.725 15.055 6.367 1.00 0.00 H new ATOM 0 HA ASP A 69 -15.767 13.136 6.771 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -14.788 13.733 4.567 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.286 12.963 5.035 1.00 0.00 H new ATOM 1021 N CYS A 70 -12.795 12.386 8.006 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.150 11.521 8.994 1.00 0.00 C ATOM 1023 C CYS A 70 -12.998 11.401 10.272 1.00 0.00 C ATOM 1024 O CYS A 70 -13.168 10.301 10.793 1.00 0.00 O ATOM 1025 CB CYS A 70 -10.705 11.981 9.247 1.00 0.00 C ATOM 1026 SG CYS A 70 -10.056 11.741 10.918 1.00 0.00 S ATOM 0 H CYS A 70 -12.215 13.167 7.697 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.085 10.509 8.595 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.053 11.454 8.550 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.639 13.042 9.005 1.00 0.00 H new ATOM 1031 N GLU A 71 -13.590 12.499 10.753 1.00 0.00 N ATOM 1032 CA GLU A 71 -14.518 12.440 11.881 1.00 0.00 C ATOM 1033 C GLU A 71 -15.766 11.613 11.546 1.00 0.00 C ATOM 1034 O GLU A 71 -16.190 10.785 12.347 1.00 0.00 O ATOM 1035 CB GLU A 71 -14.931 13.843 12.337 1.00 0.00 C ATOM 1036 CG GLU A 71 -13.753 14.658 12.888 1.00 0.00 C ATOM 1037 CD GLU A 71 -14.167 16.068 13.304 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -15.353 16.410 13.104 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -13.281 16.785 13.819 1.00 0.00 O ATOM 0 H GLU A 71 -13.442 13.436 10.378 1.00 0.00 H new ATOM 0 HA GLU A 71 -13.989 11.948 12.697 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -15.376 14.377 11.497 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -15.700 13.759 13.105 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -13.325 14.139 13.746 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -12.971 14.720 12.131 1.00 0.00 H new ATOM 1046 N LEU A 72 -16.401 11.857 10.398 1.00 0.00 N ATOM 1047 CA LEU A 72 -17.625 11.142 10.027 1.00 0.00 C ATOM 1048 C LEU A 72 -17.331 9.644 9.855 1.00 0.00 C ATOM 1049 O LEU A 72 -17.931 8.786 10.504 1.00 0.00 O ATOM 1050 CB LEU A 72 -18.214 11.738 8.737 1.00 0.00 C ATOM 1051 CG LEU A 72 -18.699 13.192 8.886 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -18.996 13.773 7.499 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -19.970 13.288 9.740 1.00 0.00 C ATOM 0 H LEU A 72 -16.089 12.543 9.710 1.00 0.00 H new ATOM 0 HA LEU A 72 -18.360 11.256 10.824 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -17.460 11.696 7.951 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -19.049 11.118 8.410 1.00 0.00 H new ATOM 0 HG LEU A 72 -17.908 13.754 9.383 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -19.340 14.802 7.602 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -18.090 13.752 6.894 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -19.770 13.179 7.014 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -20.277 14.331 9.819 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -20.767 12.709 9.273 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -19.770 12.892 10.736 1.00 0.00 H new ATOM 1065 N ASP A 73 -16.387 9.380 8.955 1.00 0.00 N ATOM 1066 CA ASP A 73 -15.817 8.123 8.503 1.00 0.00 C ATOM 1067 C ASP A 73 -16.665 6.881 8.763 1.00 0.00 C ATOM 1068 O ASP A 73 -17.524 6.534 7.952 1.00 0.00 O ATOM 1069 CB ASP A 73 -14.375 7.995 9.020 1.00 0.00 C ATOM 1070 CG ASP A 73 -13.670 6.788 8.418 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -13.259 6.904 7.245 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -13.575 5.765 9.130 1.00 0.00 O ATOM 0 H ASP A 73 -15.947 10.156 8.460 1.00 0.00 H new ATOM 0 HA ASP A 73 -15.804 8.165 7.414 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -13.819 8.901 8.777 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -14.384 7.908 10.106 1.00 0.00 H new