USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 485 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 29 LYS NZ :NH3+ -164:sc= -0.06 (180deg=-0.0113) USER MOD Set 1.2: A 31 GLN : amide:sc= 0.0946 X(o=0.035,f=0) USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 26 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.2) USER MOD Set 3.1: A 10 HIS : no HD1:sc= 0.0942 K(o=0.17,f=-1.7) USER MOD Set 3.2: A 27 GLN : amide:sc= 0.0725 X(o=0.17,f=0.26!) USER MOD Single : A 5 LYS NZ :NH3+ -141:sc= -0.0434 (180deg=-0.93) USER MOD Single : A 12 ASN : amide:sc= 0.22 K(o=0.22,f=-2.1!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0.0163 K(o=0.016,f=-2.3!) USER MOD Single : A 19 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0737) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.17 K(o=-0.17,f=-3.9!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.45 X(o=-1.5,f=-1) USER MOD Single : A 48 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0534) USER MOD Single : A 49 THR OG1 : rot 130:sc= 0.437 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N LEU A 3 -13.879 -6.495 -3.278 1.00 0.00 N ATOM 35 CA LEU A 3 -12.545 -5.994 -2.957 1.00 0.00 C ATOM 36 C LEU A 3 -11.644 -7.180 -2.564 1.00 0.00 C ATOM 37 O LEU A 3 -12.109 -8.181 -2.016 1.00 0.00 O ATOM 38 CB LEU A 3 -12.568 -4.875 -1.887 1.00 0.00 C ATOM 39 CG LEU A 3 -13.452 -4.987 -0.622 1.00 0.00 C ATOM 40 CD1 LEU A 3 -14.882 -4.467 -0.842 1.00 0.00 C ATOM 41 CD2 LEU A 3 -13.470 -6.376 0.032 1.00 0.00 C ATOM 0 HA LEU A 3 -12.126 -5.518 -3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.541 -4.741 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.857 -3.955 -2.396 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.958 -4.328 0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.453 -4.572 0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.847 -3.416 -1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.361 -5.044 -1.633 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.116 -6.356 0.910 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.849 -7.109 -0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.458 -6.650 0.332 1.00 0.00 H new ATOM 53 N ARG A 4 -10.342 -7.073 -2.867 1.00 0.00 N ATOM 54 CA ARG A 4 -9.331 -8.075 -2.617 1.00 0.00 C ATOM 55 C ARG A 4 -8.912 -8.187 -1.148 1.00 0.00 C ATOM 56 O ARG A 4 -9.159 -7.299 -0.332 1.00 0.00 O ATOM 57 CB ARG A 4 -8.133 -7.777 -3.529 1.00 0.00 C ATOM 58 CG ARG A 4 -8.423 -7.342 -4.982 1.00 0.00 C ATOM 59 CD ARG A 4 -9.064 -8.462 -5.820 1.00 0.00 C ATOM 60 NE ARG A 4 -10.464 -8.714 -5.438 1.00 0.00 N ATOM 61 CZ ARG A 4 -11.076 -9.911 -5.343 1.00 0.00 C ATOM 62 NH1 ARG A 4 -10.444 -11.061 -5.629 1.00 0.00 N ATOM 63 NH2 ARG A 4 -12.356 -9.958 -4.951 1.00 0.00 N ATOM 0 H ARG A 4 -9.961 -6.239 -3.314 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.756 -9.052 -2.847 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.540 -6.994 -3.057 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.510 -8.670 -3.565 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.085 -6.476 -4.973 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.493 -7.027 -5.455 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.020 -8.193 -6.875 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.486 -9.379 -5.700 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.031 -7.894 -5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.469 -11.046 -5.929 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.939 -11.949 -5.546 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.853 -9.096 -4.729 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.833 -10.856 -4.874 1.00 0.00 H new ATOM 77 N LYS A 5 -8.269 -9.325 -0.847 1.00 0.00 N ATOM 78 CA LYS A 5 -7.751 -9.711 0.466 1.00 0.00 C ATOM 79 C LYS A 5 -6.310 -9.244 0.671 1.00 0.00 C ATOM 80 O LYS A 5 -5.863 -9.097 1.808 1.00 0.00 O ATOM 81 CB LYS A 5 -7.886 -11.233 0.656 1.00 0.00 C ATOM 82 CG LYS A 5 -9.356 -11.685 0.701 1.00 0.00 C ATOM 83 CD LYS A 5 -9.549 -13.209 0.601 1.00 0.00 C ATOM 84 CE LYS A 5 -8.919 -14.020 1.746 1.00 0.00 C ATOM 85 NZ LYS A 5 -7.479 -14.270 1.546 1.00 0.00 N ATOM 0 H LYS A 5 -8.089 -10.037 -1.555 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.348 -9.211 1.229 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.375 -11.746 -0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.389 -11.528 1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.805 -11.333 1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.897 -11.207 -0.116 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.617 -13.424 0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.126 -13.553 -0.343 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.063 -13.486 2.685 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.439 -14.973 1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.247 -15.234 1.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.246 -14.169 0.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.927 -13.584 2.100 1.00 0.00 H new ATOM 99 N LEU A 6 -5.587 -9.011 -0.428 1.00 0.00 N ATOM 100 CA LEU A 6 -4.219 -8.503 -0.423 1.00 0.00 C ATOM 101 C LEU A 6 -4.170 -7.066 0.112 1.00 0.00 C ATOM 102 O LEU A 6 -3.093 -6.583 0.449 1.00 0.00 O ATOM 103 CB LEU A 6 -3.601 -8.634 -1.824 1.00 0.00 C ATOM 104 CG LEU A 6 -4.329 -7.905 -2.978 1.00 0.00 C ATOM 105 CD1 LEU A 6 -4.043 -6.393 -3.032 1.00 0.00 C ATOM 106 CD2 LEU A 6 -3.937 -8.568 -4.308 1.00 0.00 C ATOM 0 H LEU A 6 -5.949 -9.176 -1.367 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.616 -9.106 0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.577 -8.263 -1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.545 -9.694 -2.073 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.400 -7.998 -2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.587 -5.949 -3.866 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.365 -5.928 -2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.974 -6.230 -3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.444 -8.063 -5.130 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.858 -8.495 -4.447 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.230 -9.618 -4.292 1.00 0.00 H new ATOM 118 N CYS A 7 -5.328 -6.395 0.204 1.00 0.00 N ATOM 119 CA CYS A 7 -5.467 -5.035 0.721 1.00 0.00 C ATOM 120 C CYS A 7 -5.330 -5.021 2.257 1.00 0.00 C ATOM 121 O CYS A 7 -5.015 -3.984 2.838 1.00 0.00 O ATOM 122 CB CYS A 7 -6.811 -4.468 0.257 1.00 0.00 C ATOM 123 SG CYS A 7 -6.862 -4.056 -1.510 1.00 0.00 S ATOM 0 H CYS A 7 -6.217 -6.800 -0.089 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.670 -4.402 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.595 -5.193 0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.036 -3.572 0.836 1.00 0.00 H new ATOM 128 N ILE A 8 -5.567 -6.168 2.910 1.00 0.00 N ATOM 129 CA ILE A 8 -5.458 -6.383 4.349 1.00 0.00 C ATOM 130 C ILE A 8 -3.974 -6.594 4.734 1.00 0.00 C ATOM 131 O ILE A 8 -3.603 -6.358 5.883 1.00 0.00 O ATOM 132 CB ILE A 8 -6.322 -7.612 4.736 1.00 0.00 C ATOM 133 CG1 ILE A 8 -7.751 -7.553 4.140 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.416 -7.784 6.263 1.00 0.00 C ATOM 135 CD1 ILE A 8 -8.566 -6.306 4.506 1.00 0.00 C ATOM 0 H ILE A 8 -5.855 -7.013 2.416 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.823 -5.512 4.893 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.811 -8.474 4.307 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.676 -7.611 3.054 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.300 -8.435 4.469 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.029 -8.655 6.494 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.417 -7.924 6.676 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.869 -6.895 6.702 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.549 -6.364 4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.681 -6.252 5.589 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.047 -5.415 4.151 1.00 0.00 H new ATOM 147 N LEU A 9 -3.126 -7.015 3.773 1.00 0.00 N ATOM 148 CA LEU A 9 -1.697 -7.298 3.920 1.00 0.00 C ATOM 149 C LEU A 9 -0.903 -6.121 4.496 1.00 0.00 C ATOM 150 O LEU A 9 -0.050 -6.308 5.362 1.00 0.00 O ATOM 151 CB LEU A 9 -1.142 -7.721 2.538 1.00 0.00 C ATOM 152 CG LEU A 9 0.206 -8.474 2.509 1.00 0.00 C ATOM 153 CD1 LEU A 9 1.403 -7.517 2.486 1.00 0.00 C ATOM 154 CD2 LEU A 9 0.353 -9.516 3.629 1.00 0.00 C ATOM 0 H LEU A 9 -3.448 -7.174 2.818 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.581 -8.105 4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.889 -8.350 2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.039 -6.823 1.928 1.00 0.00 H new ATOM 0 HG LEU A 9 0.201 -9.030 1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.329 -8.092 2.466 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.348 -6.887 1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.385 -6.890 3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.324 -10.005 3.546 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.277 -9.022 4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.438 -10.261 3.539 1.00 0.00 H new ATOM 166 N HIS A 10 -1.222 -4.929 3.990 1.00 0.00 N ATOM 167 CA HIS A 10 -0.652 -3.609 4.282 1.00 0.00 C ATOM 168 C HIS A 10 0.566 -3.364 3.375 1.00 0.00 C ATOM 169 O HIS A 10 0.883 -4.180 2.506 1.00 0.00 O ATOM 170 CB HIS A 10 -0.315 -3.418 5.777 1.00 0.00 C ATOM 171 CG HIS A 10 -1.485 -3.637 6.705 1.00 0.00 C ATOM 172 ND1 HIS A 10 -1.421 -4.536 7.771 1.00 0.00 N ATOM 173 CD2 HIS A 10 -2.727 -3.057 6.690 1.00 0.00 C ATOM 174 CE1 HIS A 10 -2.621 -4.462 8.351 1.00 0.00 C ATOM 175 NE2 HIS A 10 -3.438 -3.588 7.743 1.00 0.00 N ATOM 0 H HIS A 10 -1.963 -4.855 3.293 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.410 -2.857 4.063 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.485 -4.107 6.049 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.069 -2.409 5.926 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.082 -2.321 5.984 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.904 -5.043 9.216 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.396 -3.362 8.008 1.00 0.00 H new ATOM 183 N ARG A 11 1.254 -2.228 3.568 1.00 0.00 N ATOM 184 CA ARG A 11 2.424 -1.820 2.818 1.00 0.00 C ATOM 185 C ARG A 11 3.531 -2.886 2.815 1.00 0.00 C ATOM 186 O ARG A 11 3.635 -3.722 3.713 1.00 0.00 O ATOM 187 CB ARG A 11 2.937 -0.476 3.368 1.00 0.00 C ATOM 188 CG ARG A 11 2.770 -0.138 4.856 1.00 0.00 C ATOM 189 CD ARG A 11 3.299 -1.182 5.845 1.00 0.00 C ATOM 190 NE ARG A 11 3.030 -0.752 7.228 1.00 0.00 N ATOM 191 CZ ARG A 11 2.428 -1.456 8.207 1.00 0.00 C ATOM 192 NH1 ARG A 11 2.055 -2.735 8.041 1.00 0.00 N ATOM 193 NH2 ARG A 11 2.194 -0.862 9.386 1.00 0.00 N ATOM 0 H ARG A 11 0.989 -1.550 4.283 1.00 0.00 H new ATOM 0 HA ARG A 11 2.131 -1.697 1.775 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.002 -0.419 3.141 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.447 0.314 2.800 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.275 0.808 5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.710 0.019 5.056 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.825 -2.145 5.657 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.371 -1.320 5.701 1.00 0.00 H new ATOM 0 HE ARG A 11 3.335 0.190 7.474 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.225 -3.205 7.152 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.602 -3.237 8.804 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.471 0.109 9.532 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.739 -1.381 10.137 1.00 0.00 H new ATOM 207 N ASN A 12 4.355 -2.823 1.764 1.00 0.00 N ATOM 208 CA ASN A 12 5.484 -3.699 1.481 1.00 0.00 C ATOM 209 C ASN A 12 6.725 -2.810 1.298 1.00 0.00 C ATOM 210 O ASN A 12 7.239 -2.690 0.187 1.00 0.00 O ATOM 211 CB ASN A 12 5.132 -4.571 0.255 1.00 0.00 C ATOM 212 CG ASN A 12 4.440 -3.829 -0.904 1.00 0.00 C ATOM 213 OD1 ASN A 12 3.251 -4.029 -1.145 1.00 0.00 O ATOM 214 ND2 ASN A 12 5.169 -2.971 -1.620 1.00 0.00 N ATOM 0 H ASN A 12 4.239 -2.110 1.044 1.00 0.00 H new ATOM 0 HA ASN A 12 5.705 -4.393 2.292 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.048 -5.025 -0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.484 -5.384 0.582 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.742 -2.459 -2.392 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.153 -2.827 -1.395 1.00 0.00 H new ATOM 221 N PRO A 13 7.241 -2.195 2.383 1.00 0.00 N ATOM 222 CA PRO A 13 8.385 -1.293 2.332 1.00 0.00 C ATOM 223 C PRO A 13 9.624 -1.885 1.672 1.00 0.00 C ATOM 224 O PRO A 13 10.203 -1.276 0.776 1.00 0.00 O ATOM 225 CB PRO A 13 8.634 -0.817 3.771 1.00 0.00 C ATOM 226 CG PRO A 13 7.971 -1.896 4.627 1.00 0.00 C ATOM 227 CD PRO A 13 6.792 -2.339 3.760 1.00 0.00 C ATOM 0 HA PRO A 13 8.155 -0.450 1.681 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.699 -0.733 3.987 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.194 0.164 3.951 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.652 -2.721 4.836 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.641 -1.503 5.589 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.513 -3.371 3.975 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.912 -1.725 3.951 1.00 0.00 H new ATOM 235 N GLY A 14 9.999 -3.075 2.130 1.00 0.00 N ATOM 236 CA GLY A 14 11.139 -3.843 1.655 1.00 0.00 C ATOM 237 C GLY A 14 12.448 -3.378 2.293 1.00 0.00 C ATOM 238 O GLY A 14 12.728 -2.183 2.333 1.00 0.00 O ATOM 0 H GLY A 14 9.492 -3.550 2.877 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.983 -4.899 1.876 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.211 -3.752 0.571 1.00 0.00 H new ATOM 242 N ARG A 15 13.256 -4.328 2.779 1.00 0.00 N ATOM 243 CA ARG A 15 14.541 -4.060 3.425 1.00 0.00 C ATOM 244 C ARG A 15 15.638 -4.070 2.352 1.00 0.00 C ATOM 245 O ARG A 15 15.942 -5.136 1.814 1.00 0.00 O ATOM 246 CB ARG A 15 14.793 -5.118 4.522 1.00 0.00 C ATOM 247 CG ARG A 15 15.900 -4.755 5.532 1.00 0.00 C ATOM 248 CD ARG A 15 17.282 -4.536 4.899 1.00 0.00 C ATOM 249 NE ARG A 15 18.345 -4.440 5.910 1.00 0.00 N ATOM 250 CZ ARG A 15 19.628 -4.118 5.657 1.00 0.00 C ATOM 251 NH1 ARG A 15 20.042 -3.834 4.411 1.00 0.00 N ATOM 252 NH2 ARG A 15 20.508 -4.080 6.667 1.00 0.00 N ATOM 0 H ARG A 15 13.029 -5.321 2.732 1.00 0.00 H new ATOM 0 HA ARG A 15 14.541 -3.082 3.907 1.00 0.00 H new ATOM 0 HB2 ARG A 15 13.864 -5.283 5.067 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.054 -6.062 4.043 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.609 -3.849 6.064 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.974 -5.550 6.274 1.00 0.00 H new ATOM 0 HD2 ARG A 15 17.503 -5.358 4.219 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.266 -3.624 4.302 1.00 0.00 H new ATOM 0 HE ARG A 15 18.091 -4.632 6.879 1.00 0.00 H new ATOM 0 HH11 ARG A 15 19.380 -3.860 3.635 1.00 0.00 H new ATOM 0 HH12 ARG A 15 21.018 -3.592 4.241 1.00 0.00 H new ATOM 0 HH21 ARG A 15 20.204 -4.294 7.617 1.00 0.00 H new ATOM 0 HH22 ARG A 15 21.482 -3.837 6.486 1.00 0.00 H new ATOM 266 N CYS A 16 16.230 -2.904 2.032 1.00 0.00 N ATOM 267 CA CYS A 16 17.299 -2.827 1.035 1.00 0.00 C ATOM 268 C CYS A 16 18.165 -1.592 1.285 1.00 0.00 C ATOM 269 O CYS A 16 19.312 -1.739 1.704 1.00 0.00 O ATOM 270 CB CYS A 16 16.710 -2.878 -0.385 1.00 0.00 C ATOM 271 SG CYS A 16 17.798 -3.377 -1.750 1.00 0.00 S ATOM 0 H CYS A 16 15.983 -2.008 2.452 1.00 0.00 H new ATOM 0 HA CYS A 16 17.955 -3.693 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.862 -3.562 -0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.317 -1.888 -0.618 1.00 0.00 H new ATOM 276 N TYR A 17 17.580 -0.411 1.029 1.00 0.00 N ATOM 277 CA TYR A 17 18.112 0.964 1.142 1.00 0.00 C ATOM 278 C TYR A 17 17.742 1.835 -0.085 1.00 0.00 C ATOM 279 O TYR A 17 18.614 2.265 -0.840 1.00 0.00 O ATOM 280 CB TYR A 17 19.642 1.018 1.405 1.00 0.00 C ATOM 281 CG TYR A 17 20.628 0.462 0.368 1.00 0.00 C ATOM 282 CD1 TYR A 17 20.205 -0.220 -0.802 1.00 0.00 C ATOM 283 CD2 TYR A 17 22.013 0.633 0.599 1.00 0.00 C ATOM 284 CE1 TYR A 17 21.152 -0.736 -1.710 1.00 0.00 C ATOM 285 CE2 TYR A 17 22.961 0.125 -0.315 1.00 0.00 C ATOM 286 CZ TYR A 17 22.530 -0.564 -1.469 1.00 0.00 C ATOM 287 OH TYR A 17 23.442 -1.064 -2.355 1.00 0.00 O ATOM 0 H TYR A 17 16.614 -0.390 0.701 1.00 0.00 H new ATOM 0 HA TYR A 17 17.625 1.384 2.022 1.00 0.00 H new ATOM 0 HB2 TYR A 17 19.904 2.063 1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 17 19.827 0.491 2.341 1.00 0.00 H new ATOM 0 HD1 TYR A 17 19.150 -0.345 -0.998 1.00 0.00 H new ATOM 0 HD2 TYR A 17 22.348 1.157 1.482 1.00 0.00 H new ATOM 0 HE1 TYR A 17 20.821 -1.264 -2.592 1.00 0.00 H new ATOM 0 HE2 TYR A 17 24.016 0.263 -0.131 1.00 0.00 H new ATOM 0 HH TYR A 17 24.348 -0.859 -2.043 1.00 0.00 H new ATOM 297 N GLN A 18 16.449 2.139 -0.272 1.00 0.00 N ATOM 298 CA GLN A 18 15.935 2.963 -1.375 1.00 0.00 C ATOM 299 C GLN A 18 14.612 3.627 -0.943 1.00 0.00 C ATOM 300 O GLN A 18 14.145 3.428 0.179 1.00 0.00 O ATOM 301 CB GLN A 18 15.866 2.088 -2.648 1.00 0.00 C ATOM 302 CG GLN A 18 15.418 2.775 -3.950 1.00 0.00 C ATOM 303 CD GLN A 18 16.240 4.024 -4.278 1.00 0.00 C ATOM 304 OE1 GLN A 18 15.725 5.140 -4.234 1.00 0.00 O ATOM 305 NE2 GLN A 18 17.521 3.841 -4.610 1.00 0.00 N ATOM 0 H GLN A 18 15.715 1.811 0.355 1.00 0.00 H new ATOM 0 HA GLN A 18 16.595 3.794 -1.623 1.00 0.00 H new ATOM 0 HB2 GLN A 18 16.853 1.657 -2.816 1.00 0.00 H new ATOM 0 HB3 GLN A 18 15.186 1.259 -2.452 1.00 0.00 H new ATOM 0 HG2 GLN A 18 15.498 2.067 -4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 18 14.367 3.050 -3.867 1.00 0.00 H new ATOM 0 HE21 GLN A 18 17.912 2.899 -4.635 1.00 0.00 H new ATOM 0 HE22 GLN A 18 18.108 4.643 -4.838 1.00 0.00 H new ATOM 314 N LYS A 19 14.024 4.473 -1.798 1.00 0.00 N ATOM 315 CA LYS A 19 12.826 5.207 -1.613 1.00 0.00 C ATOM 316 C LYS A 19 12.107 5.167 -2.976 1.00 0.00 C ATOM 317 O LYS A 19 12.661 5.418 -4.047 1.00 0.00 O ATOM 318 CB LYS A 19 13.143 6.647 -1.251 1.00 0.00 C ATOM 319 CG LYS A 19 11.985 7.367 -0.559 1.00 0.00 C ATOM 320 CD LYS A 19 12.153 8.859 -0.853 1.00 0.00 C ATOM 321 CE LYS A 19 11.198 9.742 -0.038 1.00 0.00 C ATOM 322 NZ LYS A 19 11.517 9.726 1.401 1.00 0.00 N ATOM 0 H LYS A 19 14.436 4.658 -2.713 1.00 0.00 H new ATOM 0 HA LYS A 19 12.218 4.789 -0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.016 6.666 -0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.411 7.191 -2.157 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.027 7.005 -0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.000 7.180 0.515 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.181 9.152 -0.640 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.985 9.036 -1.915 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.248 10.766 -0.408 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.174 9.399 -0.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.673 9.448 1.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.282 9.045 1.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.821 10.675 1.700 1.00 0.00 H new ATOM 336 N ILE A 20 10.848 4.843 -2.836 1.00 0.00 N ATOM 337 CA ILE A 20 9.765 4.722 -3.816 1.00 0.00 C ATOM 338 C ILE A 20 8.452 5.048 -3.085 1.00 0.00 C ATOM 339 O ILE A 20 7.726 4.125 -2.718 1.00 0.00 O ATOM 340 CB ILE A 20 9.678 3.322 -4.500 1.00 0.00 C ATOM 341 CG1 ILE A 20 10.971 2.775 -5.138 1.00 0.00 C ATOM 342 CG2 ILE A 20 8.570 3.368 -5.575 1.00 0.00 C ATOM 343 CD1 ILE A 20 11.414 3.445 -6.438 1.00 0.00 C ATOM 0 H ILE A 20 10.496 4.624 -1.904 1.00 0.00 H new ATOM 0 HA ILE A 20 9.962 5.418 -4.631 1.00 0.00 H new ATOM 0 HB ILE A 20 9.464 2.629 -3.687 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.778 2.868 -4.411 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.836 1.710 -5.329 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.496 2.396 -6.063 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.617 3.611 -5.105 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.814 4.129 -6.316 1.00 0.00 H new ATOM 0 HD11 ILE A 20 12.333 2.978 -6.793 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.634 3.330 -7.191 1.00 0.00 H new ATOM 0 HD13 ILE A 20 11.591 4.505 -6.259 1.00 0.00 H new ATOM 355 N PRO A 21 8.083 6.326 -2.872 1.00 0.00 N ATOM 356 CA PRO A 21 6.851 6.625 -2.168 1.00 0.00 C ATOM 357 C PRO A 21 5.627 6.080 -2.900 1.00 0.00 C ATOM 358 O PRO A 21 5.451 6.250 -4.106 1.00 0.00 O ATOM 359 CB PRO A 21 6.777 8.121 -1.960 1.00 0.00 C ATOM 360 CG PRO A 21 7.807 8.694 -2.943 1.00 0.00 C ATOM 361 CD PRO A 21 8.786 7.546 -3.229 1.00 0.00 C ATOM 0 HA PRO A 21 6.852 6.126 -1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.777 8.502 -2.166 1.00 0.00 H new ATOM 0 HB3 PRO A 21 7.016 8.392 -0.931 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.326 9.037 -3.859 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.324 9.552 -2.514 1.00 0.00 H new ATOM 0 HD2 PRO A 21 9.079 7.535 -4.279 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.699 7.656 -2.644 1.00 0.00 H new ATOM 369 N ALA A 22 4.810 5.409 -2.094 1.00 0.00 N ATOM 370 CA ALA A 22 3.564 4.743 -2.479 1.00 0.00 C ATOM 371 C ALA A 22 2.471 4.988 -1.427 1.00 0.00 C ATOM 372 O ALA A 22 2.596 5.894 -0.604 1.00 0.00 O ATOM 373 CB ALA A 22 3.876 3.246 -2.660 1.00 0.00 C ATOM 0 H ALA A 22 5.008 5.308 -1.099 1.00 0.00 H new ATOM 0 HA ALA A 22 3.178 5.147 -3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.967 2.717 -2.948 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.630 3.123 -3.438 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.252 2.837 -1.722 1.00 0.00 H new ATOM 379 N PHE A 23 1.371 4.219 -1.489 1.00 0.00 N ATOM 380 CA PHE A 23 0.244 4.282 -0.558 1.00 0.00 C ATOM 381 C PHE A 23 -0.319 2.864 -0.358 1.00 0.00 C ATOM 382 O PHE A 23 -0.218 1.995 -1.223 1.00 0.00 O ATOM 383 CB PHE A 23 -0.927 5.123 -1.088 1.00 0.00 C ATOM 384 CG PHE A 23 -0.614 6.561 -1.475 1.00 0.00 C ATOM 385 CD1 PHE A 23 0.109 6.841 -2.653 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.008 7.629 -0.637 1.00 0.00 C ATOM 387 CE1 PHE A 23 0.644 8.131 -2.860 1.00 0.00 C ATOM 388 CE2 PHE A 23 -0.515 8.930 -0.867 1.00 0.00 C ATOM 389 CZ PHE A 23 0.334 9.176 -1.965 1.00 0.00 C ATOM 0 H PHE A 23 1.243 3.514 -2.215 1.00 0.00 H new ATOM 0 HA PHE A 23 0.629 4.731 0.358 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.341 4.618 -1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.708 5.137 -0.327 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.253 6.070 -3.395 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.689 7.448 0.182 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.291 8.318 -3.704 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.788 9.737 -0.203 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.746 10.162 -2.121 1.00 0.00 H new ATOM 399 N TYR A 24 -0.934 2.674 0.807 1.00 0.00 N ATOM 400 CA TYR A 24 -1.593 1.441 1.259 1.00 0.00 C ATOM 401 C TYR A 24 -2.893 1.737 2.015 1.00 0.00 C ATOM 402 O TYR A 24 -3.043 2.825 2.562 1.00 0.00 O ATOM 403 CB TYR A 24 -0.651 0.598 2.139 1.00 0.00 C ATOM 404 CG TYR A 24 -0.559 1.017 3.604 1.00 0.00 C ATOM 405 CD1 TYR A 24 0.037 2.247 3.958 1.00 0.00 C ATOM 406 CD2 TYR A 24 -1.087 0.189 4.622 1.00 0.00 C ATOM 407 CE1 TYR A 24 0.263 2.565 5.314 1.00 0.00 C ATOM 408 CE2 TYR A 24 -0.902 0.523 5.980 1.00 0.00 C ATOM 409 CZ TYR A 24 -0.192 1.692 6.327 1.00 0.00 C ATOM 410 OH TYR A 24 0.045 1.989 7.639 1.00 0.00 O ATOM 0 H TYR A 24 -0.992 3.416 1.504 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.843 0.869 0.366 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.979 -0.441 2.098 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.349 0.634 1.707 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.321 2.948 3.187 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.635 -0.704 4.358 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.783 3.474 5.577 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.303 -0.115 6.753 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.335 1.287 8.207 1.00 0.00 H new ATOM 420 N TYR A 25 -3.766 0.722 2.147 1.00 0.00 N ATOM 421 CA TYR A 25 -5.063 0.827 2.827 1.00 0.00 C ATOM 422 C TYR A 25 -4.846 0.772 4.345 1.00 0.00 C ATOM 423 O TYR A 25 -4.420 -0.266 4.851 1.00 0.00 O ATOM 424 CB TYR A 25 -5.978 -0.330 2.372 1.00 0.00 C ATOM 425 CG TYR A 25 -7.321 -0.479 3.088 1.00 0.00 C ATOM 426 CD1 TYR A 25 -7.981 0.638 3.653 1.00 0.00 C ATOM 427 CD2 TYR A 25 -7.933 -1.753 3.169 1.00 0.00 C ATOM 428 CE1 TYR A 25 -9.231 0.479 4.286 1.00 0.00 C ATOM 429 CE2 TYR A 25 -9.214 -1.898 3.743 1.00 0.00 C ATOM 430 CZ TYR A 25 -9.852 -0.786 4.329 1.00 0.00 C ATOM 431 OH TYR A 25 -11.078 -0.929 4.914 1.00 0.00 O ATOM 0 H TYR A 25 -3.583 -0.210 1.776 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.540 1.773 2.571 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.174 -0.207 1.307 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.427 -1.263 2.489 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.526 1.616 3.599 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.415 -2.621 2.788 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.715 1.331 4.740 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.705 -2.860 3.733 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.361 -1.865 4.856 1.00 0.00 H new ATOM 441 N ASN A 26 -5.144 1.871 5.075 1.00 0.00 N ATOM 442 CA ASN A 26 -4.961 1.911 6.522 1.00 0.00 C ATOM 443 C ASN A 26 -6.278 1.481 7.183 1.00 0.00 C ATOM 444 O ASN A 26 -7.301 2.141 7.005 1.00 0.00 O ATOM 445 CB ASN A 26 -4.550 3.335 6.935 1.00 0.00 C ATOM 446 CG ASN A 26 -3.065 3.582 6.664 1.00 0.00 C ATOM 447 OD1 ASN A 26 -2.614 3.397 5.536 1.00 0.00 O ATOM 448 ND2 ASN A 26 -2.304 4.007 7.677 1.00 0.00 N ATOM 0 H ASN A 26 -5.511 2.735 4.675 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.173 1.231 6.844 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.148 4.063 6.387 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.759 3.484 7.994 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.312 4.190 7.528 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.716 4.149 8.599 1.00 0.00 H new ATOM 455 N GLN A 27 -6.243 0.375 7.945 1.00 0.00 N ATOM 456 CA GLN A 27 -7.379 -0.208 8.659 1.00 0.00 C ATOM 457 C GLN A 27 -7.540 0.438 10.046 1.00 0.00 C ATOM 458 O GLN A 27 -7.621 -0.242 11.069 1.00 0.00 O ATOM 459 CB GLN A 27 -7.188 -1.732 8.746 1.00 0.00 C ATOM 460 CG GLN A 27 -7.013 -2.363 7.356 1.00 0.00 C ATOM 461 CD GLN A 27 -7.116 -3.886 7.425 1.00 0.00 C ATOM 462 OE1 GLN A 27 -6.105 -4.582 7.375 1.00 0.00 O ATOM 463 NE2 GLN A 27 -8.338 -4.408 7.556 1.00 0.00 N ATOM 0 H GLN A 27 -5.383 -0.156 8.083 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.302 -0.008 8.114 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.315 -1.955 9.359 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.049 -2.179 9.243 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.774 -1.975 6.679 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.045 -2.079 6.944 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.153 -3.796 7.594 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.457 -5.419 7.618 1.00 0.00 H new ATOM 472 N LYS A 28 -7.589 1.774 10.050 1.00 0.00 N ATOM 473 CA LYS A 28 -7.752 2.669 11.199 1.00 0.00 C ATOM 474 C LYS A 28 -8.490 3.910 10.691 1.00 0.00 C ATOM 475 O LYS A 28 -9.510 4.339 11.229 1.00 0.00 O ATOM 476 CB LYS A 28 -6.378 2.990 11.817 1.00 0.00 C ATOM 477 CG LYS A 28 -6.444 3.958 13.010 1.00 0.00 C ATOM 478 CD LYS A 28 -7.231 3.383 14.197 1.00 0.00 C ATOM 479 CE LYS A 28 -7.177 4.339 15.396 1.00 0.00 C ATOM 480 NZ LYS A 28 -7.905 3.794 16.555 1.00 0.00 N ATOM 0 H LYS A 28 -7.509 2.299 9.179 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.335 2.212 11.999 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.910 2.060 12.141 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.736 3.419 11.048 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.431 4.199 13.333 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.907 4.891 12.690 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.268 3.215 13.906 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.818 2.414 14.479 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.138 4.521 15.671 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.606 5.301 15.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.848 4.465 17.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.902 3.643 16.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.479 2.888 16.838 1.00 0.00 H new ATOM 494 N LYS A 29 -7.918 4.445 9.617 1.00 0.00 N ATOM 495 CA LYS A 29 -8.334 5.569 8.790 1.00 0.00 C ATOM 496 C LYS A 29 -9.534 5.221 7.976 1.00 0.00 C ATOM 497 O LYS A 29 -10.437 6.034 7.764 1.00 0.00 O ATOM 498 CB LYS A 29 -7.174 5.855 7.847 1.00 0.00 C ATOM 499 CG LYS A 29 -7.463 6.954 6.833 1.00 0.00 C ATOM 500 CD LYS A 29 -6.134 7.485 6.286 1.00 0.00 C ATOM 501 CE LYS A 29 -6.262 7.928 4.832 1.00 0.00 C ATOM 502 NZ LYS A 29 -7.257 8.998 4.644 1.00 0.00 N ATOM 0 H LYS A 29 -7.046 4.051 9.265 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.588 6.425 9.415 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.301 6.137 8.435 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.917 4.940 7.314 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.077 6.565 6.020 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.027 7.760 7.301 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.799 8.325 6.895 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.372 6.710 6.365 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.292 8.275 4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.538 7.070 4.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.501 9.072 3.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.113 8.776 5.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.861 9.902 4.972 1.00 0.00 H new ATOM 516 N LYS A 30 -9.458 3.995 7.484 1.00 0.00 N ATOM 517 CA LYS A 30 -10.502 3.389 6.719 1.00 0.00 C ATOM 518 C LYS A 30 -10.612 4.126 5.376 1.00 0.00 C ATOM 519 O LYS A 30 -11.645 4.682 5.008 1.00 0.00 O ATOM 520 CB LYS A 30 -11.709 3.378 7.681 1.00 0.00 C ATOM 521 CG LYS A 30 -11.627 2.133 8.584 1.00 0.00 C ATOM 522 CD LYS A 30 -12.997 1.571 8.983 1.00 0.00 C ATOM 523 CE LYS A 30 -13.670 0.854 7.803 1.00 0.00 C ATOM 524 NZ LYS A 30 -14.910 0.175 8.217 1.00 0.00 N ATOM 0 H LYS A 30 -8.646 3.392 7.616 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.361 2.359 6.393 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.713 4.283 8.289 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.640 3.370 7.115 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.062 1.357 8.068 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.071 2.385 9.487 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.879 0.876 9.815 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.637 2.381 9.332 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.895 1.576 7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.980 0.125 7.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.338 -0.298 7.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.691 -0.531 8.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.578 0.875 8.600 1.00 0.00 H new ATOM 538 N GLN A 31 -9.466 4.085 4.680 1.00 0.00 N ATOM 539 CA GLN A 31 -9.064 4.647 3.402 1.00 0.00 C ATOM 540 C GLN A 31 -7.528 4.503 3.377 1.00 0.00 C ATOM 541 O GLN A 31 -6.880 4.250 4.403 1.00 0.00 O ATOM 542 CB GLN A 31 -9.538 6.113 3.269 1.00 0.00 C ATOM 543 CG GLN A 31 -8.935 6.876 2.075 1.00 0.00 C ATOM 544 CD GLN A 31 -9.563 8.260 1.877 1.00 0.00 C ATOM 545 OE1 GLN A 31 -8.862 9.270 1.886 1.00 0.00 O ATOM 546 NE2 GLN A 31 -10.886 8.319 1.691 1.00 0.00 N ATOM 0 H GLN A 31 -8.681 3.569 5.078 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.515 4.135 2.552 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.624 6.123 3.179 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.290 6.646 4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.861 6.987 2.226 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.070 6.287 1.168 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.439 7.462 1.689 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.342 9.221 1.551 1.00 0.00 H new ATOM 555 N CYS A 32 -6.912 4.623 2.199 1.00 0.00 N ATOM 556 CA CYS A 32 -5.531 4.518 1.992 1.00 0.00 C ATOM 557 C CYS A 32 -4.745 5.784 2.294 1.00 0.00 C ATOM 558 O CYS A 32 -5.102 6.889 1.894 1.00 0.00 O ATOM 559 CB CYS A 32 -5.403 4.023 0.558 1.00 0.00 C ATOM 560 SG CYS A 32 -6.519 2.701 -0.031 1.00 0.00 S ATOM 0 H CYS A 32 -7.425 4.806 1.337 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.074 3.826 2.699 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.537 4.882 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.380 3.674 0.421 1.00 0.00 H new ATOM 565 N GLU A 33 -3.673 5.573 3.058 1.00 0.00 N ATOM 566 CA GLU A 33 -2.698 6.558 3.463 1.00 0.00 C ATOM 567 C GLU A 33 -1.461 6.248 2.650 1.00 0.00 C ATOM 568 O GLU A 33 -1.340 5.225 1.982 1.00 0.00 O ATOM 569 CB GLU A 33 -2.361 6.432 4.954 1.00 0.00 C ATOM 570 CG GLU A 33 -2.272 7.726 5.760 1.00 0.00 C ATOM 571 CD GLU A 33 -0.907 8.407 5.674 1.00 0.00 C ATOM 572 OE1 GLU A 33 0.007 7.952 6.398 1.00 0.00 O ATOM 573 OE2 GLU A 33 -0.792 9.359 4.872 1.00 0.00 O ATOM 0 H GLU A 33 -3.459 4.647 3.428 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.076 7.568 3.303 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.114 5.796 5.418 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.407 5.912 5.042 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.037 8.418 5.407 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.496 7.510 6.805 1.00 0.00 H new ATOM 580 N GLY A 34 -0.508 7.144 2.787 1.00 0.00 N ATOM 581 CA GLY A 34 0.763 7.024 2.088 1.00 0.00 C ATOM 582 C GLY A 34 1.777 6.246 2.912 1.00 0.00 C ATOM 583 O GLY A 34 1.616 6.095 4.126 1.00 0.00 O ATOM 0 H GLY A 34 -0.586 7.971 3.379 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.608 6.524 1.132 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.155 8.017 1.869 1.00 0.00 H new ATOM 587 N PHE A 35 2.823 5.746 2.243 1.00 0.00 N ATOM 588 CA PHE A 35 3.853 4.978 2.918 1.00 0.00 C ATOM 589 C PHE A 35 5.140 5.122 2.095 1.00 0.00 C ATOM 590 O PHE A 35 5.100 5.094 0.862 1.00 0.00 O ATOM 591 CB PHE A 35 3.416 3.504 3.024 1.00 0.00 C ATOM 592 CG PHE A 35 3.632 2.567 1.847 1.00 0.00 C ATOM 593 CD1 PHE A 35 4.889 1.936 1.690 1.00 0.00 C ATOM 594 CD2 PHE A 35 2.573 2.213 0.997 1.00 0.00 C ATOM 595 CE1 PHE A 35 5.034 0.861 0.788 1.00 0.00 C ATOM 596 CE2 PHE A 35 2.704 1.123 0.112 1.00 0.00 C ATOM 597 CZ PHE A 35 3.939 0.450 0.000 1.00 0.00 C ATOM 0 H PHE A 35 2.970 5.863 1.241 1.00 0.00 H new ATOM 0 HA PHE A 35 4.021 5.341 3.932 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.931 3.073 3.882 1.00 0.00 H new ATOM 0 HB3 PHE A 35 2.351 3.496 3.255 1.00 0.00 H new ATOM 0 HD1 PHE A 35 5.739 2.278 2.262 1.00 0.00 H new ATOM 0 HD2 PHE A 35 1.653 2.778 1.021 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.983 0.353 0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 35 1.859 0.803 -0.480 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.045 -0.377 -0.687 1.00 0.00 H new ATOM 607 N THR A 36 6.281 5.270 2.776 1.00 0.00 N ATOM 608 CA THR A 36 7.583 5.410 2.131 1.00 0.00 C ATOM 609 C THR A 36 8.175 4.008 1.982 1.00 0.00 C ATOM 610 O THR A 36 8.480 3.360 2.985 1.00 0.00 O ATOM 611 CB THR A 36 8.515 6.327 2.946 1.00 0.00 C ATOM 612 OG1 THR A 36 7.917 7.600 3.112 1.00 0.00 O ATOM 613 CG2 THR A 36 9.856 6.505 2.215 1.00 0.00 C ATOM 0 H THR A 36 6.323 5.296 3.795 1.00 0.00 H new ATOM 0 HA THR A 36 7.471 5.878 1.153 1.00 0.00 H new ATOM 0 HB THR A 36 8.685 5.867 3.919 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.514 8.177 3.632 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.506 7.155 2.801 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.333 5.533 2.088 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.681 6.953 1.237 1.00 0.00 H new ATOM 621 N TRP A 37 8.333 3.538 0.736 1.00 0.00 N ATOM 622 CA TRP A 37 8.901 2.220 0.453 1.00 0.00 C ATOM 623 C TRP A 37 10.390 2.264 0.828 1.00 0.00 C ATOM 624 O TRP A 37 11.140 2.994 0.190 1.00 0.00 O ATOM 625 CB TRP A 37 8.664 1.951 -1.029 1.00 0.00 C ATOM 626 CG TRP A 37 9.024 0.649 -1.665 1.00 0.00 C ATOM 627 CD1 TRP A 37 8.198 -0.409 -1.816 1.00 0.00 C ATOM 628 CD2 TRP A 37 10.253 0.303 -2.366 1.00 0.00 C ATOM 629 NE1 TRP A 37 8.761 -1.307 -2.697 1.00 0.00 N ATOM 630 CE2 TRP A 37 9.994 -0.867 -3.141 1.00 0.00 C ATOM 631 CE3 TRP A 37 11.512 0.930 -2.541 1.00 0.00 C ATOM 632 CZ2 TRP A 37 10.899 -1.324 -4.118 1.00 0.00 C ATOM 633 CZ3 TRP A 37 12.458 0.417 -3.455 1.00 0.00 C ATOM 634 CH2 TRP A 37 12.144 -0.690 -4.263 1.00 0.00 C ATOM 0 H TRP A 37 8.070 4.062 -0.099 1.00 0.00 H new ATOM 0 HA TRP A 37 8.445 1.413 1.026 1.00 0.00 H new ATOM 0 HB2 TRP A 37 7.600 2.106 -1.210 1.00 0.00 H new ATOM 0 HB3 TRP A 37 9.197 2.727 -1.578 1.00 0.00 H new ATOM 0 HD1 TRP A 37 7.245 -0.532 -1.323 1.00 0.00 H new ATOM 0 HE1 TRP A 37 8.324 -2.183 -2.984 1.00 0.00 H new ATOM 0 HE3 TRP A 37 11.751 1.813 -1.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 10.637 -2.158 -4.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 13.431 0.879 -3.534 1.00 0.00 H new ATOM 0 HH2 TRP A 37 12.856 -1.051 -4.991 1.00 0.00 H new ATOM 645 N SER A 38 10.834 1.514 1.849 1.00 0.00 N ATOM 646 CA SER A 38 12.231 1.553 2.302 1.00 0.00 C ATOM 647 C SER A 38 13.225 0.820 1.391 1.00 0.00 C ATOM 648 O SER A 38 14.429 0.987 1.592 1.00 0.00 O ATOM 649 CB SER A 38 12.368 0.974 3.721 1.00 0.00 C ATOM 650 OG SER A 38 11.332 1.405 4.581 1.00 0.00 O ATOM 0 H SER A 38 10.243 0.872 2.377 1.00 0.00 H new ATOM 0 HA SER A 38 12.489 2.612 2.278 1.00 0.00 H new ATOM 0 HB2 SER A 38 12.363 -0.115 3.668 1.00 0.00 H new ATOM 0 HB3 SER A 38 13.330 1.269 4.140 1.00 0.00 H new ATOM 0 HG SER A 38 11.459 1.011 5.469 1.00 0.00 H new ATOM 656 N GLY A 39 12.770 0.005 0.426 1.00 0.00 N ATOM 657 CA GLY A 39 13.686 -0.713 -0.443 1.00 0.00 C ATOM 658 C GLY A 39 13.084 -1.903 -1.189 1.00 0.00 C ATOM 659 O GLY A 39 11.875 -2.115 -1.209 1.00 0.00 O ATOM 0 H GLY A 39 11.782 -0.165 0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.090 -0.013 -1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.525 -1.068 0.155 1.00 0.00 H new ATOM 663 N CYS A 40 13.991 -2.664 -1.815 1.00 0.00 N ATOM 664 CA CYS A 40 13.807 -3.874 -2.610 1.00 0.00 C ATOM 665 C CYS A 40 12.888 -4.851 -1.853 1.00 0.00 C ATOM 666 O CYS A 40 13.334 -5.585 -0.970 1.00 0.00 O ATOM 667 CB CYS A 40 15.185 -4.512 -2.939 1.00 0.00 C ATOM 668 SG CYS A 40 16.554 -3.381 -3.389 1.00 0.00 S ATOM 0 H CYS A 40 14.979 -2.414 -1.768 1.00 0.00 H new ATOM 0 HA CYS A 40 13.329 -3.626 -3.557 1.00 0.00 H new ATOM 0 HB2 CYS A 40 15.501 -5.095 -2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 40 15.043 -5.213 -3.762 1.00 0.00 H new ATOM 673 N GLY A 41 11.594 -4.829 -2.195 1.00 0.00 N ATOM 674 CA GLY A 41 10.544 -5.651 -1.607 1.00 0.00 C ATOM 675 C GLY A 41 9.205 -5.348 -2.290 1.00 0.00 C ATOM 676 O GLY A 41 9.046 -4.291 -2.905 1.00 0.00 O ATOM 0 H GLY A 41 11.241 -4.208 -2.923 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.790 -6.707 -1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.470 -5.453 -0.538 1.00 0.00 H new ATOM 680 N GLY A 42 8.230 -6.264 -2.181 1.00 0.00 N ATOM 681 CA GLY A 42 6.928 -6.062 -2.802 1.00 0.00 C ATOM 682 C GLY A 42 5.917 -7.181 -2.534 1.00 0.00 C ATOM 683 O GLY A 42 6.282 -8.334 -2.306 1.00 0.00 O ATOM 0 H GLY A 42 8.325 -7.142 -1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.511 -5.120 -2.445 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.064 -5.963 -3.879 1.00 0.00 H new ATOM 687 N ASN A 43 4.632 -6.801 -2.577 1.00 0.00 N ATOM 688 CA ASN A 43 3.457 -7.648 -2.402 1.00 0.00 C ATOM 689 C ASN A 43 2.436 -7.154 -3.432 1.00 0.00 C ATOM 690 O ASN A 43 2.678 -7.310 -4.631 1.00 0.00 O ATOM 691 CB ASN A 43 2.970 -7.643 -0.938 1.00 0.00 C ATOM 692 CG ASN A 43 3.926 -8.406 -0.013 1.00 0.00 C ATOM 693 OD1 ASN A 43 4.710 -7.807 0.718 1.00 0.00 O ATOM 694 ND2 ASN A 43 3.863 -9.740 -0.040 1.00 0.00 N ATOM 0 H ASN A 43 4.376 -5.828 -2.746 1.00 0.00 H new ATOM 0 HA ASN A 43 3.663 -8.703 -2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.874 -6.614 -0.591 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.978 -8.092 -0.884 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.478 -10.292 0.558 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.200 -10.207 -0.659 1.00 0.00 H new ATOM 701 N SER A 44 1.317 -6.561 -2.993 1.00 0.00 N ATOM 702 CA SER A 44 0.278 -6.052 -3.886 1.00 0.00 C ATOM 703 C SER A 44 -0.441 -4.796 -3.359 1.00 0.00 C ATOM 704 O SER A 44 -0.983 -4.068 -4.193 1.00 0.00 O ATOM 705 CB SER A 44 -0.718 -7.174 -4.190 1.00 0.00 C ATOM 706 OG SER A 44 -0.113 -8.235 -4.901 1.00 0.00 O ATOM 0 H SER A 44 1.111 -6.423 -2.004 1.00 0.00 H new ATOM 0 HA SER A 44 0.772 -5.729 -4.803 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.135 -7.553 -3.257 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.549 -6.775 -4.771 1.00 0.00 H new ATOM 0 HG SER A 44 -0.778 -8.933 -5.076 1.00 0.00 H new ATOM 712 N ASN A 45 -0.465 -4.493 -2.040 1.00 0.00 N ATOM 713 CA ASN A 45 -1.132 -3.275 -1.526 1.00 0.00 C ATOM 714 C ASN A 45 -0.294 -1.994 -1.724 1.00 0.00 C ATOM 715 O ASN A 45 -0.359 -1.047 -0.942 1.00 0.00 O ATOM 716 CB ASN A 45 -1.582 -3.503 -0.069 1.00 0.00 C ATOM 717 CG ASN A 45 -2.547 -2.444 0.488 1.00 0.00 C ATOM 718 OD1 ASN A 45 -3.090 -1.615 -0.240 1.00 0.00 O ATOM 719 ND2 ASN A 45 -2.774 -2.483 1.801 1.00 0.00 N ATOM 0 H ASN A 45 -0.034 -5.070 -1.318 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.026 -3.096 -2.124 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.061 -4.480 -0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.698 -3.537 0.567 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -3.414 -1.813 2.228 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.308 -3.183 2.379 1.00 0.00 H new ATOM 726 N ARG A 46 0.516 -2.003 -2.784 1.00 0.00 N ATOM 727 CA ARG A 46 1.389 -0.972 -3.286 1.00 0.00 C ATOM 728 C ARG A 46 0.595 -0.157 -4.308 1.00 0.00 C ATOM 729 O ARG A 46 0.335 -0.659 -5.403 1.00 0.00 O ATOM 730 CB ARG A 46 2.574 -1.695 -3.912 1.00 0.00 C ATOM 731 CG ARG A 46 3.714 -0.728 -4.253 1.00 0.00 C ATOM 732 CD ARG A 46 4.823 -1.496 -4.970 1.00 0.00 C ATOM 733 NE ARG A 46 6.027 -0.674 -5.150 1.00 0.00 N ATOM 734 CZ ARG A 46 7.223 -1.126 -5.566 1.00 0.00 C ATOM 735 NH1 ARG A 46 7.432 -2.427 -5.823 1.00 0.00 N ATOM 736 NH2 ARG A 46 8.229 -0.256 -5.724 1.00 0.00 N ATOM 0 H ARG A 46 0.573 -2.836 -3.370 1.00 0.00 H new ATOM 0 HA ARG A 46 1.752 -0.285 -2.522 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.938 -2.459 -3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.250 -2.209 -4.817 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.346 0.079 -4.886 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.102 -0.268 -3.344 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.075 -2.389 -4.398 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.463 -1.831 -5.943 1.00 0.00 H new ATOM 0 HE ARG A 46 5.949 0.322 -4.942 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.674 -3.099 -5.704 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.349 -2.744 -6.138 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.082 0.734 -5.529 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.142 -0.584 -6.039 1.00 0.00 H new ATOM 750 N PHE A 47 0.212 1.081 -3.980 1.00 0.00 N ATOM 751 CA PHE A 47 -0.564 1.945 -4.837 1.00 0.00 C ATOM 752 C PHE A 47 0.125 3.296 -5.050 1.00 0.00 C ATOM 753 O PHE A 47 0.921 3.751 -4.232 1.00 0.00 O ATOM 754 CB PHE A 47 -1.931 2.083 -4.166 1.00 0.00 C ATOM 755 CG PHE A 47 -2.836 0.887 -4.419 1.00 0.00 C ATOM 756 CD1 PHE A 47 -3.421 0.701 -5.693 1.00 0.00 C ATOM 757 CD2 PHE A 47 -3.054 -0.071 -3.402 1.00 0.00 C ATOM 758 CE1 PHE A 47 -4.200 -0.447 -5.954 1.00 0.00 C ATOM 759 CE2 PHE A 47 -3.837 -1.215 -3.663 1.00 0.00 C ATOM 760 CZ PHE A 47 -4.403 -1.407 -4.941 1.00 0.00 C ATOM 0 H PHE A 47 0.446 1.509 -3.084 1.00 0.00 H new ATOM 0 HA PHE A 47 -0.669 1.526 -5.838 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.792 2.207 -3.092 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.420 2.986 -4.531 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.272 1.439 -6.468 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.620 0.073 -2.424 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -4.641 -0.590 -6.930 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -4.003 -1.944 -2.884 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.992 -2.289 -5.144 1.00 0.00 H new ATOM 770 N LYS A 48 -0.202 3.921 -6.186 1.00 0.00 N ATOM 771 CA LYS A 48 0.272 5.199 -6.669 1.00 0.00 C ATOM 772 C LYS A 48 -0.555 6.342 -6.082 1.00 0.00 C ATOM 773 O LYS A 48 0.011 7.359 -5.687 1.00 0.00 O ATOM 774 CB LYS A 48 0.149 5.167 -8.198 1.00 0.00 C ATOM 775 CG LYS A 48 1.149 4.229 -8.900 1.00 0.00 C ATOM 776 CD LYS A 48 2.616 4.656 -8.717 1.00 0.00 C ATOM 777 CE LYS A 48 3.595 3.716 -9.436 1.00 0.00 C ATOM 778 NZ LYS A 48 3.429 3.740 -10.900 1.00 0.00 N ATOM 0 H LYS A 48 -0.863 3.500 -6.839 1.00 0.00 H new ATOM 0 HA LYS A 48 1.305 5.369 -6.366 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.863 4.861 -8.462 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.287 6.178 -8.582 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.021 3.218 -8.513 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.918 4.194 -9.965 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.746 5.670 -9.096 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.854 4.680 -7.654 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.617 4.000 -9.185 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.449 2.698 -9.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.196 3.197 -11.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.513 3.316 -11.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.460 4.723 -11.237 1.00 0.00 H new ATOM 792 N THR A 49 -1.886 6.193 -6.071 1.00 0.00 N ATOM 793 CA THR A 49 -2.821 7.167 -5.515 1.00 0.00 C ATOM 794 C THR A 49 -3.850 6.435 -4.634 1.00 0.00 C ATOM 795 O THR A 49 -4.157 5.258 -4.825 1.00 0.00 O ATOM 796 CB THR A 49 -3.477 8.025 -6.622 1.00 0.00 C ATOM 797 OG1 THR A 49 -3.832 7.254 -7.749 1.00 0.00 O ATOM 798 CG2 THR A 49 -2.531 9.144 -7.080 1.00 0.00 C ATOM 0 H THR A 49 -2.349 5.371 -6.459 1.00 0.00 H new ATOM 0 HA THR A 49 -2.278 7.872 -4.886 1.00 0.00 H new ATOM 0 HB THR A 49 -4.380 8.451 -6.185 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.761 7.445 -7.997 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.015 9.733 -7.859 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.292 9.788 -6.233 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.613 8.706 -7.473 1.00 0.00 H new ATOM 806 N ILE A 50 -4.365 7.175 -3.646 1.00 0.00 N ATOM 807 CA ILE A 50 -5.342 6.771 -2.635 1.00 0.00 C ATOM 808 C ILE A 50 -6.701 6.366 -3.226 1.00 0.00 C ATOM 809 O ILE A 50 -7.419 5.564 -2.634 1.00 0.00 O ATOM 810 CB ILE A 50 -5.502 7.967 -1.657 1.00 0.00 C ATOM 811 CG1 ILE A 50 -4.172 8.242 -0.925 1.00 0.00 C ATOM 812 CG2 ILE A 50 -6.621 7.709 -0.639 1.00 0.00 C ATOM 813 CD1 ILE A 50 -4.186 9.494 -0.036 1.00 0.00 C ATOM 0 H ILE A 50 -4.086 8.149 -3.525 1.00 0.00 H new ATOM 0 HA ILE A 50 -4.977 5.879 -2.126 1.00 0.00 H new ATOM 0 HB ILE A 50 -5.774 8.844 -2.244 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.924 7.377 -0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.378 8.345 -1.665 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.708 8.564 0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -7.565 7.563 -1.165 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.387 6.816 -0.059 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.213 9.613 0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -4.401 10.371 -0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -4.955 9.388 0.730 1.00 0.00 H new ATOM 825 N GLU A 51 -7.048 6.902 -4.396 1.00 0.00 N ATOM 826 CA GLU A 51 -8.316 6.655 -5.081 1.00 0.00 C ATOM 827 C GLU A 51 -8.268 5.306 -5.769 1.00 0.00 C ATOM 828 O GLU A 51 -9.161 4.478 -5.641 1.00 0.00 O ATOM 829 CB GLU A 51 -8.592 7.794 -6.072 1.00 0.00 C ATOM 830 CG GLU A 51 -8.594 9.153 -5.356 1.00 0.00 C ATOM 831 CD GLU A 51 -9.317 10.226 -6.171 1.00 0.00 C ATOM 832 OE1 GLU A 51 -8.658 10.806 -7.062 1.00 0.00 O ATOM 833 OE2 GLU A 51 -10.518 10.442 -5.897 1.00 0.00 O ATOM 0 H GLU A 51 -6.437 7.538 -4.908 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.135 6.631 -4.362 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.834 7.792 -6.855 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.554 7.633 -6.559 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.075 9.050 -4.383 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.567 9.468 -5.172 1.00 0.00 H new ATOM 840 N GLU A 52 -7.182 5.148 -6.507 1.00 0.00 N ATOM 841 CA GLU A 52 -6.736 3.978 -7.246 1.00 0.00 C ATOM 842 C GLU A 52 -6.614 2.786 -6.288 1.00 0.00 C ATOM 843 O GLU A 52 -6.840 1.641 -6.679 1.00 0.00 O ATOM 844 CB GLU A 52 -5.390 4.369 -7.886 1.00 0.00 C ATOM 845 CG GLU A 52 -5.568 4.867 -9.330 1.00 0.00 C ATOM 846 CD GLU A 52 -6.635 5.961 -9.464 1.00 0.00 C ATOM 847 OE1 GLU A 52 -6.313 7.124 -9.137 1.00 0.00 O ATOM 848 OE2 GLU A 52 -7.763 5.615 -9.882 1.00 0.00 O ATOM 0 H GLU A 52 -6.521 5.918 -6.614 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.436 3.673 -8.023 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.916 5.148 -7.289 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.720 3.509 -7.878 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.615 5.251 -9.695 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -5.838 4.025 -9.967 1.00 0.00 H new ATOM 855 N CYS A 53 -6.245 3.068 -5.033 1.00 0.00 N ATOM 856 CA CYS A 53 -6.151 2.106 -3.957 1.00 0.00 C ATOM 857 C CYS A 53 -7.575 1.734 -3.574 1.00 0.00 C ATOM 858 O CYS A 53 -7.945 0.564 -3.644 1.00 0.00 O ATOM 859 CB CYS A 53 -5.446 2.751 -2.773 1.00 0.00 C ATOM 860 SG CYS A 53 -5.305 1.697 -1.311 1.00 0.00 S ATOM 0 H CYS A 53 -5.996 4.013 -4.740 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.588 1.222 -4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.446 3.053 -3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.983 3.659 -2.499 1.00 0.00 H new ATOM 865 N ARG A 54 -8.358 2.756 -3.188 1.00 0.00 N ATOM 866 CA ARG A 54 -9.759 2.565 -2.802 1.00 0.00 C ATOM 867 C ARG A 54 -10.580 1.854 -3.899 1.00 0.00 C ATOM 868 O ARG A 54 -11.529 1.155 -3.569 1.00 0.00 O ATOM 869 CB ARG A 54 -10.471 3.879 -2.450 1.00 0.00 C ATOM 870 CG ARG A 54 -10.105 4.542 -1.107 1.00 0.00 C ATOM 871 CD ARG A 54 -11.337 5.292 -0.564 1.00 0.00 C ATOM 872 NE ARG A 54 -11.902 6.230 -1.550 1.00 0.00 N ATOM 873 CZ ARG A 54 -11.344 7.376 -1.983 1.00 0.00 C ATOM 874 NH1 ARG A 54 -10.201 7.841 -1.459 1.00 0.00 N ATOM 875 NH2 ARG A 54 -11.942 8.068 -2.964 1.00 0.00 N ATOM 0 H ARG A 54 -8.040 3.724 -3.136 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.712 1.937 -1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.270 4.596 -3.246 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.545 3.692 -2.453 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.778 3.787 -0.392 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.273 5.233 -1.243 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.100 4.570 -0.274 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.058 5.840 0.336 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.810 5.986 -1.945 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -9.734 7.324 -0.714 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.799 8.712 -1.805 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -12.811 7.725 -3.374 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.528 8.938 -3.300 1.00 0.00 H new ATOM 889 N ARG A 55 -10.269 2.020 -5.191 1.00 0.00 N ATOM 890 CA ARG A 55 -10.992 1.374 -6.286 1.00 0.00 C ATOM 891 C ARG A 55 -11.011 -0.163 -6.198 1.00 0.00 C ATOM 892 O ARG A 55 -11.954 -0.807 -6.654 1.00 0.00 O ATOM 893 CB ARG A 55 -10.282 1.760 -7.591 1.00 0.00 C ATOM 894 CG ARG A 55 -10.749 3.113 -8.153 1.00 0.00 C ATOM 895 CD ARG A 55 -11.830 2.996 -9.238 1.00 0.00 C ATOM 896 NE ARG A 55 -13.099 2.443 -8.735 1.00 0.00 N ATOM 897 CZ ARG A 55 -14.299 2.574 -9.333 1.00 0.00 C ATOM 898 NH1 ARG A 55 -14.446 3.283 -10.464 1.00 0.00 N ATOM 899 NH2 ARG A 55 -15.375 1.984 -8.794 1.00 0.00 N ATOM 0 H ARG A 55 -9.501 2.613 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.028 1.709 -6.237 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.207 1.798 -7.416 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.456 0.984 -8.336 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.134 3.722 -7.335 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.889 3.640 -8.566 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.015 3.981 -9.666 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.459 2.363 -10.044 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.067 1.917 -7.862 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.638 3.737 -10.890 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.366 3.367 -10.897 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.282 1.440 -7.936 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -16.287 2.079 -9.242 1.00 0.00 H new ATOM 913 N THR A 56 -9.938 -0.722 -5.636 1.00 0.00 N ATOM 914 CA THR A 56 -9.653 -2.143 -5.470 1.00 0.00 C ATOM 915 C THR A 56 -9.870 -2.628 -4.030 1.00 0.00 C ATOM 916 O THR A 56 -10.391 -3.724 -3.836 1.00 0.00 O ATOM 917 CB THR A 56 -8.186 -2.381 -5.901 1.00 0.00 C ATOM 918 OG1 THR A 56 -8.005 -1.967 -7.244 1.00 0.00 O ATOM 919 CG2 THR A 56 -7.774 -3.858 -5.800 1.00 0.00 C ATOM 0 H THR A 56 -9.188 -0.144 -5.256 1.00 0.00 H new ATOM 0 HA THR A 56 -10.345 -2.714 -6.088 1.00 0.00 H new ATOM 0 HB THR A 56 -7.563 -1.800 -5.221 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.074 -2.119 -7.510 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.736 -3.969 -6.114 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.879 -4.195 -4.769 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.414 -4.459 -6.445 1.00 0.00 H new ATOM 927 N CYS A 57 -9.460 -1.840 -3.026 1.00 0.00 N ATOM 928 CA CYS A 57 -9.534 -2.145 -1.616 1.00 0.00 C ATOM 929 C CYS A 57 -10.832 -1.719 -0.943 1.00 0.00 C ATOM 930 O CYS A 57 -11.226 -2.331 0.049 1.00 0.00 O ATOM 931 CB CYS A 57 -8.330 -1.448 -0.973 1.00 0.00 C ATOM 932 SG CYS A 57 -6.692 -2.020 -1.523 1.00 0.00 S ATOM 0 H CYS A 57 -9.047 -0.924 -3.201 1.00 0.00 H new ATOM 0 HA CYS A 57 -9.516 -3.227 -1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -8.405 -0.379 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.394 -1.577 0.107 1.00 0.00 H new ATOM 937 N ILE A 58 -11.478 -0.682 -1.478 1.00 0.00 N ATOM 938 CA ILE A 58 -12.740 -0.131 -0.953 1.00 0.00 C ATOM 939 C ILE A 58 -13.911 -0.271 -1.945 1.00 0.00 C ATOM 940 O ILE A 58 -15.067 -0.104 -1.560 1.00 0.00 O ATOM 941 CB ILE A 58 -12.564 1.340 -0.520 1.00 0.00 C ATOM 942 CG1 ILE A 58 -11.317 1.553 0.360 1.00 0.00 C ATOM 943 CG2 ILE A 58 -13.783 1.863 0.266 1.00 0.00 C ATOM 944 CD1 ILE A 58 -11.302 0.811 1.683 1.00 0.00 C ATOM 0 H ILE A 58 -11.137 -0.189 -2.303 1.00 0.00 H new ATOM 0 HA ILE A 58 -12.996 -0.726 -0.076 1.00 0.00 H new ATOM 0 HB ILE A 58 -12.453 1.894 -1.452 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -10.438 1.254 -0.211 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -11.218 2.619 0.563 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -13.614 2.902 0.550 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -14.674 1.798 -0.358 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -13.924 1.260 1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -10.378 1.036 2.216 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -12.154 1.125 2.286 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -11.363 -0.262 1.499 1.00 0.00 H new ATOM 956 N ARG A 59 -13.605 -0.586 -3.209 1.00 0.00 N ATOM 957 CA ARG A 59 -14.481 -0.749 -4.358 1.00 0.00 C ATOM 958 C ARG A 59 -14.652 0.588 -5.086 1.00 0.00 C ATOM 959 O ARG A 59 -14.510 0.671 -6.305 1.00 0.00 O ATOM 960 CB ARG A 59 -15.817 -1.400 -3.982 1.00 0.00 C ATOM 961 CG ARG A 59 -16.332 -2.163 -5.202 1.00 0.00 C ATOM 962 CD ARG A 59 -17.769 -2.632 -4.978 1.00 0.00 C ATOM 963 NE ARG A 59 -18.233 -3.478 -6.086 1.00 0.00 N ATOM 964 CZ ARG A 59 -19.429 -4.091 -6.147 1.00 0.00 C ATOM 965 NH1 ARG A 59 -20.345 -3.925 -5.181 1.00 0.00 N ATOM 966 NH2 ARG A 59 -19.709 -4.887 -7.189 1.00 0.00 N ATOM 0 H ARG A 59 -12.633 -0.749 -3.471 1.00 0.00 H new ATOM 0 HA ARG A 59 -14.009 -1.444 -5.053 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -15.687 -2.076 -3.137 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -16.537 -0.642 -3.675 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -16.286 -1.523 -6.083 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -15.690 -3.022 -5.398 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -17.831 -3.188 -4.043 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -18.425 -1.767 -4.879 1.00 0.00 H new ATOM 0 HE ARG A 59 -17.597 -3.611 -6.872 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -20.140 -3.325 -4.382 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -21.246 -4.399 -5.246 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -19.018 -5.024 -7.927 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -20.613 -5.356 -7.244 1.00 0.00 H new ATOM 980 N LYS A 60 -14.952 1.621 -4.300 1.00 0.00 N ATOM 981 CA LYS A 60 -15.161 3.007 -4.698 1.00 0.00 C ATOM 982 C LYS A 60 -13.962 3.830 -4.205 1.00 0.00 C ATOM 983 O LYS A 60 -13.973 4.221 -3.016 1.00 0.00 O ATOM 984 CB LYS A 60 -16.495 3.525 -4.120 1.00 0.00 C ATOM 985 CG LYS A 60 -17.738 2.749 -4.593 1.00 0.00 C ATOM 986 CD LYS A 60 -17.944 2.715 -6.118 1.00 0.00 C ATOM 987 CE LYS A 60 -17.960 4.098 -6.790 1.00 0.00 C ATOM 988 NZ LYS A 60 -19.015 4.975 -6.252 1.00 0.00 N ATOM 989 OXT LYS A 60 -13.039 4.046 -5.023 1.00 0.00 O ATOM 0 H LYS A 60 -15.063 1.499 -3.293 1.00 0.00 H new ATOM 0 HA LYS A 60 -15.228 3.096 -5.782 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -16.447 3.481 -3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -16.612 4.574 -4.392 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -17.668 1.724 -4.228 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -18.621 3.192 -4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -17.151 2.117 -6.566 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -18.885 2.209 -6.334 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -16.990 4.576 -6.653 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -18.106 3.975 -7.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -18.983 5.894 -6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -19.944 4.534 -6.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -18.863 5.116 -5.233 1.00 0.00 H new