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 24 TYR OH : rot 122:sc= 0.57 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.635 K(o=1.5,f=-0.77) USER MOD Set 1.3: A 28 LYS NZ :NH3+ 141:sc= 0.309 (180deg=-0.0783) USER MOD Single : A 5 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0191) USER MOD Single : A 10 HIS : no HD1:sc= -0.648 X(o=-0.65,f=-0.65) USER MOD Single : A 12 ASN : amide:sc= 0.52 K(o=0.52,f=-4.5!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0124 USER MOD Single : A 27 GLN : amide:sc= -0.798 X(o=-0.8,f=-0.35) USER MOD Single : A 29 LYS NZ :NH3+ 162:sc= -0.0991 (180deg=-0.804) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 134:sc= 0.402 USER MOD Single : A 43 ASN : amide:sc= 0.47 K(o=0.47,f=-0.11) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.182 K(o=-0.18,f=-0.84) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot -142:sc= -0.0184 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0197) USER MOD ----------------------------------------------------------------- ATOM 34 N LEU A 3 -13.598 -6.084 -3.168 1.00 0.00 N ATOM 35 CA LEU A 3 -12.438 -5.859 -2.307 1.00 0.00 C ATOM 36 C LEU A 3 -11.519 -7.087 -2.404 1.00 0.00 C ATOM 37 O LEU A 3 -11.831 -8.144 -1.854 1.00 0.00 O ATOM 38 CB LEU A 3 -12.859 -5.549 -0.853 1.00 0.00 C ATOM 39 CG LEU A 3 -11.936 -4.549 -0.134 1.00 0.00 C ATOM 40 CD1 LEU A 3 -12.448 -4.307 1.295 1.00 0.00 C ATOM 41 CD2 LEU A 3 -10.477 -5.026 -0.084 1.00 0.00 C ATOM 0 HA LEU A 3 -11.891 -4.979 -2.645 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.874 -5.153 -0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.882 -6.480 -0.286 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.956 -3.621 -0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.792 -3.599 1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.459 -3.901 1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.456 -5.249 1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.869 -4.284 0.434 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.423 -5.975 0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.102 -5.158 -1.099 1.00 0.00 H new ATOM 53 N ARG A 4 -10.387 -6.944 -3.108 1.00 0.00 N ATOM 54 CA ARG A 4 -9.407 -8.014 -3.312 1.00 0.00 C ATOM 55 C ARG A 4 -8.527 -8.235 -2.074 1.00 0.00 C ATOM 56 O ARG A 4 -8.421 -7.371 -1.202 1.00 0.00 O ATOM 57 CB ARG A 4 -8.552 -7.731 -4.560 1.00 0.00 C ATOM 58 CG ARG A 4 -7.566 -6.566 -4.380 1.00 0.00 C ATOM 59 CD ARG A 4 -6.723 -6.334 -5.642 1.00 0.00 C ATOM 60 NE ARG A 4 -5.895 -7.503 -5.975 1.00 0.00 N ATOM 61 CZ ARG A 4 -5.027 -7.581 -6.999 1.00 0.00 C ATOM 62 NH1 ARG A 4 -4.833 -6.544 -7.830 1.00 0.00 N ATOM 63 NH2 ARG A 4 -4.339 -8.716 -7.190 1.00 0.00 N ATOM 0 H ARG A 4 -10.125 -6.067 -3.558 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.960 -8.939 -3.474 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.994 -8.631 -4.820 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.211 -7.511 -5.400 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.117 -5.657 -4.139 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.908 -6.773 -3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.381 -6.105 -6.480 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.081 -5.465 -5.494 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.987 -8.325 -5.378 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.349 -5.675 -7.691 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.170 -6.625 -8.600 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.477 -9.508 -6.562 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.678 -8.788 -7.963 1.00 0.00 H new ATOM 77 N LYS A 5 -7.876 -9.408 -2.024 1.00 0.00 N ATOM 78 CA LYS A 5 -6.999 -9.809 -0.927 1.00 0.00 C ATOM 79 C LYS A 5 -5.667 -9.061 -0.900 1.00 0.00 C ATOM 80 O LYS A 5 -5.011 -9.041 0.139 1.00 0.00 O ATOM 81 CB LYS A 5 -6.792 -11.334 -0.942 1.00 0.00 C ATOM 82 CG LYS A 5 -8.114 -12.091 -0.734 1.00 0.00 C ATOM 83 CD LYS A 5 -7.877 -13.607 -0.658 1.00 0.00 C ATOM 84 CE LYS A 5 -9.175 -14.383 -0.388 1.00 0.00 C ATOM 85 NZ LYS A 5 -10.141 -14.264 -1.495 1.00 0.00 N ATOM 0 H LYS A 5 -7.949 -10.111 -2.759 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.504 -9.527 -0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.348 -11.631 -1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.086 -11.613 -0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.593 -11.748 0.183 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.798 -11.867 -1.553 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.437 -13.952 -1.594 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.156 -13.822 0.131 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.939 -15.435 -0.226 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.632 -14.014 0.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.964 -14.871 -1.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.453 -13.275 -1.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.689 -14.561 -2.383 1.00 0.00 H new ATOM 99 N LEU A 6 -5.265 -8.439 -2.013 1.00 0.00 N ATOM 100 CA LEU A 6 -4.034 -7.650 -2.073 1.00 0.00 C ATOM 101 C LEU A 6 -4.155 -6.394 -1.195 1.00 0.00 C ATOM 102 O LEU A 6 -3.142 -5.820 -0.801 1.00 0.00 O ATOM 103 CB LEU A 6 -3.697 -7.292 -3.526 1.00 0.00 C ATOM 104 CG LEU A 6 -2.220 -6.921 -3.761 1.00 0.00 C ATOM 105 CD1 LEU A 6 -1.301 -8.092 -3.376 1.00 0.00 C ATOM 106 CD2 LEU A 6 -2.012 -6.551 -5.238 1.00 0.00 C ATOM 0 H LEU A 6 -5.782 -8.469 -2.892 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.213 -8.250 -1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.953 -8.137 -4.165 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.323 -6.456 -3.837 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.967 -6.066 -3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.262 -7.811 -3.549 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.441 -8.333 -2.322 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.547 -8.963 -3.984 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.967 -6.289 -5.404 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.277 -7.401 -5.867 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.644 -5.700 -5.493 1.00 0.00 H new ATOM 118 N CYS A 7 -5.397 -5.986 -0.894 1.00 0.00 N ATOM 119 CA CYS A 7 -5.736 -4.856 -0.034 1.00 0.00 C ATOM 120 C CYS A 7 -6.211 -5.457 1.299 1.00 0.00 C ATOM 121 O CYS A 7 -7.226 -5.037 1.857 1.00 0.00 O ATOM 122 CB CYS A 7 -6.832 -4.005 -0.691 1.00 0.00 C ATOM 123 SG CYS A 7 -6.402 -3.123 -2.217 1.00 0.00 S ATOM 0 H CYS A 7 -6.223 -6.458 -1.262 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.883 -4.197 0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.680 -4.655 -0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.171 -3.270 0.039 1.00 0.00 H new ATOM 128 N ILE A 8 -5.468 -6.457 1.799 1.00 0.00 N ATOM 129 CA ILE A 8 -5.769 -7.178 3.031 1.00 0.00 C ATOM 130 C ILE A 8 -4.509 -7.864 3.584 1.00 0.00 C ATOM 131 O ILE A 8 -4.587 -8.428 4.675 1.00 0.00 O ATOM 132 CB ILE A 8 -6.968 -8.155 2.783 1.00 0.00 C ATOM 133 CG1 ILE A 8 -8.162 -7.822 3.704 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.640 -9.660 2.909 1.00 0.00 C ATOM 135 CD1 ILE A 8 -7.927 -8.065 5.203 1.00 0.00 C ATOM 0 H ILE A 8 -4.620 -6.790 1.340 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.084 -6.482 3.809 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.224 -7.987 1.737 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.428 -6.775 3.561 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -9.020 -8.415 3.387 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.539 -10.246 2.718 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.872 -9.927 2.183 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.277 -9.870 3.915 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.826 -7.800 5.760 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.694 -9.117 5.369 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.094 -7.451 5.545 1.00 0.00 H new ATOM 147 N LEU A 9 -3.352 -7.817 2.885 1.00 0.00 N ATOM 148 CA LEU A 9 -2.134 -8.450 3.372 1.00 0.00 C ATOM 149 C LEU A 9 -1.530 -7.551 4.464 1.00 0.00 C ATOM 150 O LEU A 9 -2.134 -7.377 5.523 1.00 0.00 O ATOM 151 CB LEU A 9 -1.189 -8.755 2.188 1.00 0.00 C ATOM 152 CG LEU A 9 -1.788 -9.659 1.092 1.00 0.00 C ATOM 153 CD1 LEU A 9 -0.706 -9.999 0.055 1.00 0.00 C ATOM 154 CD2 LEU A 9 -2.395 -10.958 1.644 1.00 0.00 C ATOM 0 H LEU A 9 -3.250 -7.346 1.986 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.332 -9.418 3.832 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.884 -7.812 1.734 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.287 -9.228 2.575 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.601 -9.099 0.631 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.132 -10.638 -0.719 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.334 -9.080 -0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.116 -10.521 0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.799 -11.549 0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.623 -11.531 2.157 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.194 -10.717 2.345 1.00 0.00 H new ATOM 166 N HIS A 10 -0.355 -6.978 4.201 1.00 0.00 N ATOM 167 CA HIS A 10 0.400 -6.096 5.084 1.00 0.00 C ATOM 168 C HIS A 10 1.468 -5.422 4.225 1.00 0.00 C ATOM 169 O HIS A 10 2.400 -6.097 3.790 1.00 0.00 O ATOM 170 CB HIS A 10 1.083 -6.880 6.229 1.00 0.00 C ATOM 171 CG HIS A 10 0.155 -7.449 7.275 1.00 0.00 C ATOM 172 ND1 HIS A 10 -0.096 -8.820 7.366 1.00 0.00 N ATOM 173 CD2 HIS A 10 -0.563 -6.802 8.247 1.00 0.00 C ATOM 174 CE1 HIS A 10 -0.959 -8.942 8.379 1.00 0.00 C ATOM 175 NE2 HIS A 10 -1.271 -7.762 8.940 1.00 0.00 N ATOM 0 H HIS A 10 0.121 -7.128 3.312 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.272 -5.373 5.545 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.656 -7.699 5.793 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.796 -6.220 6.722 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.573 -5.739 8.435 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.362 -9.887 8.711 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.906 -7.607 9.723 1.00 0.00 H new ATOM 183 N ARG A 11 1.347 -4.109 3.975 1.00 0.00 N ATOM 184 CA ARG A 11 2.287 -3.333 3.189 1.00 0.00 C ATOM 185 C ARG A 11 3.716 -3.578 3.702 1.00 0.00 C ATOM 186 O ARG A 11 3.973 -3.456 4.901 1.00 0.00 O ATOM 187 CB ARG A 11 1.847 -1.860 3.245 1.00 0.00 C ATOM 188 CG ARG A 11 2.231 -1.047 4.493 1.00 0.00 C ATOM 189 CD ARG A 11 1.566 -1.547 5.785 1.00 0.00 C ATOM 190 NE ARG A 11 1.849 -0.646 6.912 1.00 0.00 N ATOM 191 CZ ARG A 11 3.023 -0.544 7.563 1.00 0.00 C ATOM 192 NH1 ARG A 11 4.074 -1.316 7.241 1.00 0.00 N ATOM 193 NH2 ARG A 11 3.144 0.350 8.555 1.00 0.00 N ATOM 0 H ARG A 11 0.568 -3.554 4.329 1.00 0.00 H new ATOM 0 HA ARG A 11 2.293 -3.635 2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.261 -1.353 2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.762 -1.830 3.146 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.314 -1.078 4.617 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.958 -0.004 4.334 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.489 -1.621 5.637 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.926 -2.549 6.018 1.00 0.00 H new ATOM 0 HE ARG A 11 1.088 -0.045 7.229 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.993 -1.999 6.488 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.953 -1.219 7.750 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.353 0.942 8.808 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.028 0.438 9.057 1.00 0.00 H new ATOM 207 N ASN A 12 4.627 -3.979 2.804 1.00 0.00 N ATOM 208 CA ASN A 12 6.012 -4.282 3.144 1.00 0.00 C ATOM 209 C ASN A 12 6.954 -3.342 2.383 1.00 0.00 C ATOM 210 O ASN A 12 7.585 -3.765 1.413 1.00 0.00 O ATOM 211 CB ASN A 12 6.301 -5.762 2.823 1.00 0.00 C ATOM 212 CG ASN A 12 5.774 -6.726 3.891 1.00 0.00 C ATOM 213 OD1 ASN A 12 4.929 -7.570 3.606 1.00 0.00 O ATOM 214 ND2 ASN A 12 6.278 -6.617 5.124 1.00 0.00 N ATOM 0 H ASN A 12 4.415 -4.101 1.814 1.00 0.00 H new ATOM 0 HA ASN A 12 6.180 -4.124 4.209 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.851 -6.013 1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.377 -5.901 2.717 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.962 -7.246 5.862 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.979 -5.905 5.327 1.00 0.00 H new ATOM 221 N PRO A 13 7.060 -2.064 2.800 1.00 0.00 N ATOM 222 CA PRO A 13 7.964 -1.100 2.189 1.00 0.00 C ATOM 223 C PRO A 13 9.403 -1.585 2.402 1.00 0.00 C ATOM 224 O PRO A 13 10.185 -1.714 1.463 1.00 0.00 O ATOM 225 CB PRO A 13 7.671 0.250 2.858 1.00 0.00 C ATOM 226 CG PRO A 13 6.988 -0.113 4.176 1.00 0.00 C ATOM 227 CD PRO A 13 6.271 -1.418 3.835 1.00 0.00 C ATOM 0 HA PRO A 13 7.827 -0.993 1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.587 0.815 3.029 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.026 0.870 2.235 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.709 -0.246 4.982 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.290 0.660 4.497 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.188 -2.056 4.715 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.257 -1.224 3.485 1.00 0.00 H new ATOM 235 N GLY A 14 9.687 -1.880 3.672 1.00 0.00 N ATOM 236 CA GLY A 14 10.926 -2.407 4.218 1.00 0.00 C ATOM 237 C GLY A 14 12.166 -1.558 3.956 1.00 0.00 C ATOM 238 O GLY A 14 12.077 -0.352 3.732 1.00 0.00 O ATOM 0 H GLY A 14 8.990 -1.742 4.404 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.808 -2.526 5.295 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.092 -3.402 3.804 1.00 0.00 H new ATOM 242 N ARG A 15 13.330 -2.210 4.088 1.00 0.00 N ATOM 243 CA ARG A 15 14.660 -1.667 3.819 1.00 0.00 C ATOM 244 C ARG A 15 14.971 -1.992 2.339 1.00 0.00 C ATOM 245 O ARG A 15 14.049 -2.085 1.533 1.00 0.00 O ATOM 246 CB ARG A 15 15.669 -2.276 4.816 1.00 0.00 C ATOM 247 CG ARG A 15 15.291 -1.985 6.280 1.00 0.00 C ATOM 248 CD ARG A 15 16.325 -2.549 7.267 1.00 0.00 C ATOM 249 NE ARG A 15 16.470 -4.010 7.155 1.00 0.00 N ATOM 250 CZ ARG A 15 15.607 -4.935 7.615 1.00 0.00 C ATOM 251 NH1 ARG A 15 14.483 -4.587 8.263 1.00 0.00 N ATOM 252 NH2 ARG A 15 15.875 -6.234 7.421 1.00 0.00 N ATOM 0 H ARG A 15 13.366 -3.180 4.402 1.00 0.00 H new ATOM 0 HA ARG A 15 14.721 -0.588 3.959 1.00 0.00 H new ATOM 0 HB2 ARG A 15 15.721 -3.354 4.664 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.663 -1.877 4.613 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.203 -0.908 6.424 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.313 -2.416 6.494 1.00 0.00 H new ATOM 0 HD2 ARG A 15 17.290 -2.076 7.087 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.029 -2.293 8.284 1.00 0.00 H new ATOM 0 HE ARG A 15 17.306 -4.355 6.683 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.267 -3.602 8.416 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.846 -5.308 8.602 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.725 -6.512 6.930 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.229 -6.945 7.765 1.00 0.00 H new ATOM 266 N CYS A 16 16.251 -2.195 1.984 1.00 0.00 N ATOM 267 CA CYS A 16 16.787 -2.557 0.664 1.00 0.00 C ATOM 268 C CYS A 16 17.378 -1.314 -0.007 1.00 0.00 C ATOM 269 O CYS A 16 18.596 -1.192 -0.127 1.00 0.00 O ATOM 270 CB CYS A 16 15.742 -3.331 -0.166 1.00 0.00 C ATOM 271 SG CYS A 16 16.254 -4.384 -1.554 1.00 0.00 S ATOM 0 H CYS A 16 16.999 -2.102 2.672 1.00 0.00 H new ATOM 0 HA CYS A 16 17.615 -3.259 0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.186 -3.962 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.040 -2.597 -0.562 1.00 0.00 H new ATOM 276 N TYR A 17 16.501 -0.399 -0.421 1.00 0.00 N ATOM 277 CA TYR A 17 16.820 0.881 -1.061 1.00 0.00 C ATOM 278 C TYR A 17 15.548 1.727 -1.274 1.00 0.00 C ATOM 279 O TYR A 17 14.856 1.584 -2.279 1.00 0.00 O ATOM 280 CB TYR A 17 17.636 0.710 -2.369 1.00 0.00 C ATOM 281 CG TYR A 17 17.095 -0.205 -3.463 1.00 0.00 C ATOM 282 CD1 TYR A 17 17.423 -1.582 -3.466 1.00 0.00 C ATOM 283 CD2 TYR A 17 16.318 0.323 -4.522 1.00 0.00 C ATOM 284 CE1 TYR A 17 16.971 -2.420 -4.507 1.00 0.00 C ATOM 285 CE2 TYR A 17 15.856 -0.517 -5.556 1.00 0.00 C ATOM 286 CZ TYR A 17 16.178 -1.891 -5.548 1.00 0.00 C ATOM 287 OH TYR A 17 15.721 -2.703 -6.546 1.00 0.00 O ATOM 0 H TYR A 17 15.496 -0.536 -0.314 1.00 0.00 H new ATOM 0 HA TYR A 17 17.469 1.427 -0.376 1.00 0.00 H new ATOM 0 HB2 TYR A 17 17.771 1.700 -2.805 1.00 0.00 H new ATOM 0 HB3 TYR A 17 18.626 0.345 -2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 17 18.022 -1.993 -2.667 1.00 0.00 H new ATOM 0 HD2 TYR A 17 16.078 1.376 -4.538 1.00 0.00 H new ATOM 0 HE1 TYR A 17 17.232 -3.468 -4.507 1.00 0.00 H new ATOM 0 HE2 TYR A 17 15.255 -0.108 -6.355 1.00 0.00 H new ATOM 0 HH TYR A 17 15.190 -2.176 -7.179 1.00 0.00 H new ATOM 297 N GLN A 18 15.260 2.626 -0.316 1.00 0.00 N ATOM 298 CA GLN A 18 14.136 3.575 -0.282 1.00 0.00 C ATOM 299 C GLN A 18 14.047 4.323 -1.622 1.00 0.00 C ATOM 300 O GLN A 18 14.978 5.065 -1.943 1.00 0.00 O ATOM 301 CB GLN A 18 14.364 4.530 0.905 1.00 0.00 C ATOM 302 CG GLN A 18 13.133 5.394 1.192 1.00 0.00 C ATOM 303 CD GLN A 18 13.374 6.361 2.354 1.00 0.00 C ATOM 304 OE1 GLN A 18 13.542 7.561 2.145 1.00 0.00 O ATOM 305 NE2 GLN A 18 13.388 5.841 3.585 1.00 0.00 N ATOM 0 H GLN A 18 15.849 2.714 0.512 1.00 0.00 H new ATOM 0 HA GLN A 18 13.185 3.061 -0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 18 14.615 3.950 1.793 1.00 0.00 H new ATOM 0 HB3 GLN A 18 15.217 5.174 0.693 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.869 5.959 0.298 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.284 4.751 1.425 1.00 0.00 H new ATOM 0 HE21 GLN A 18 13.245 4.840 3.717 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.542 6.445 4.392 1.00 0.00 H new ATOM 314 N LYS A 19 12.959 4.146 -2.406 1.00 0.00 N ATOM 315 CA LYS A 19 12.879 4.775 -3.726 1.00 0.00 C ATOM 316 C LYS A 19 11.512 4.954 -4.402 1.00 0.00 C ATOM 317 O LYS A 19 11.467 5.656 -5.413 1.00 0.00 O ATOM 318 CB LYS A 19 13.726 3.864 -4.638 1.00 0.00 C ATOM 319 CG LYS A 19 14.102 4.404 -6.024 1.00 0.00 C ATOM 320 CD LYS A 19 14.843 5.746 -5.924 1.00 0.00 C ATOM 321 CE LYS A 19 15.518 6.131 -7.248 1.00 0.00 C ATOM 322 NZ LYS A 19 14.542 6.336 -8.332 1.00 0.00 N ATOM 0 H LYS A 19 12.147 3.585 -2.148 1.00 0.00 H new ATOM 0 HA LYS A 19 13.205 5.804 -3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.648 3.622 -4.109 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.184 2.929 -4.777 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.730 3.678 -6.540 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.200 4.529 -6.624 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.140 6.527 -5.635 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.595 5.687 -5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 19 16.098 7.043 -7.106 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.220 5.349 -7.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.043 6.594 -9.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.006 5.459 -8.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.887 7.100 -8.070 1.00 0.00 H new ATOM 336 N ILE A 20 10.413 4.374 -3.900 1.00 0.00 N ATOM 337 CA ILE A 20 9.112 4.481 -4.588 1.00 0.00 C ATOM 338 C ILE A 20 8.050 5.038 -3.635 1.00 0.00 C ATOM 339 O ILE A 20 7.109 4.327 -3.288 1.00 0.00 O ATOM 340 CB ILE A 20 8.718 3.098 -5.201 1.00 0.00 C ATOM 341 CG1 ILE A 20 9.797 2.492 -6.130 1.00 0.00 C ATOM 342 CG2 ILE A 20 7.393 3.132 -5.990 1.00 0.00 C ATOM 343 CD1 ILE A 20 9.939 3.133 -7.511 1.00 0.00 C ATOM 0 H ILE A 20 10.394 3.834 -3.035 1.00 0.00 H new ATOM 0 HA ILE A 20 9.188 5.186 -5.415 1.00 0.00 H new ATOM 0 HB ILE A 20 8.607 2.467 -4.319 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.760 2.555 -5.623 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.577 1.433 -6.265 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.181 2.140 -6.388 1.00 0.00 H new ATOM 0 HG22 ILE A 20 6.583 3.439 -5.328 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.478 3.842 -6.813 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.725 2.624 -8.069 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.996 3.047 -8.051 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.198 4.186 -7.399 1.00 0.00 H new ATOM 355 N PRO A 21 8.140 6.312 -3.204 1.00 0.00 N ATOM 356 CA PRO A 21 7.132 6.856 -2.321 1.00 0.00 C ATOM 357 C PRO A 21 5.766 6.855 -2.986 1.00 0.00 C ATOM 358 O PRO A 21 5.593 7.293 -4.124 1.00 0.00 O ATOM 359 CB PRO A 21 7.557 8.240 -1.891 1.00 0.00 C ATOM 360 CG PRO A 21 8.677 8.607 -2.874 1.00 0.00 C ATOM 361 CD PRO A 21 9.220 7.265 -3.387 1.00 0.00 C ATOM 0 HA PRO A 21 7.040 6.229 -1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.729 8.947 -1.947 1.00 0.00 H new ATOM 0 HB3 PRO A 21 7.912 8.246 -0.861 1.00 0.00 H new ATOM 0 HG2 PRO A 21 8.297 9.217 -3.694 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.459 9.186 -2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 21 9.509 7.334 -4.436 1.00 0.00 H new ATOM 0 HD3 PRO A 21 10.108 6.963 -2.831 1.00 0.00 H new ATOM 369 N ALA A 22 4.818 6.330 -2.215 1.00 0.00 N ATOM 370 CA ALA A 22 3.430 6.185 -2.648 1.00 0.00 C ATOM 371 C ALA A 22 2.477 6.125 -1.444 1.00 0.00 C ATOM 372 O ALA A 22 2.631 6.919 -0.516 1.00 0.00 O ATOM 373 CB ALA A 22 3.363 4.959 -3.578 1.00 0.00 C ATOM 0 H ALA A 22 4.991 5.992 -1.268 1.00 0.00 H new ATOM 0 HA ALA A 22 3.092 7.055 -3.211 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.338 4.819 -3.922 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.016 5.117 -4.436 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.688 4.072 -3.034 1.00 0.00 H new ATOM 379 N PHE A 23 1.480 5.221 -1.465 1.00 0.00 N ATOM 380 CA PHE A 23 0.482 5.036 -0.410 1.00 0.00 C ATOM 381 C PHE A 23 0.171 3.540 -0.190 1.00 0.00 C ATOM 382 O PHE A 23 0.472 2.684 -1.022 1.00 0.00 O ATOM 383 CB PHE A 23 -0.839 5.720 -0.816 1.00 0.00 C ATOM 384 CG PHE A 23 -0.788 7.211 -1.101 1.00 0.00 C ATOM 385 CD1 PHE A 23 -0.227 7.687 -2.303 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.303 8.132 -0.161 1.00 0.00 C ATOM 387 CE1 PHE A 23 -0.053 9.074 -2.503 1.00 0.00 C ATOM 388 CE2 PHE A 23 -1.113 9.517 -0.348 1.00 0.00 C ATOM 389 CZ PHE A 23 -0.487 9.988 -1.520 1.00 0.00 C ATOM 0 H PHE A 23 1.348 4.580 -2.247 1.00 0.00 H new ATOM 0 HA PHE A 23 0.890 5.469 0.503 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.220 5.219 -1.706 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.565 5.552 -0.020 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.070 6.990 -3.072 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.844 7.774 0.703 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.412 9.435 -3.408 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.446 10.215 0.405 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.340 11.048 -1.665 1.00 0.00 H new ATOM 399 N TYR A 24 -0.486 3.260 0.941 1.00 0.00 N ATOM 400 CA TYR A 24 -0.954 1.962 1.423 1.00 0.00 C ATOM 401 C TYR A 24 -2.322 2.147 2.085 1.00 0.00 C ATOM 402 O TYR A 24 -2.565 3.176 2.709 1.00 0.00 O ATOM 403 CB TYR A 24 0.039 1.336 2.421 1.00 0.00 C ATOM 404 CG TYR A 24 -0.179 1.693 3.891 1.00 0.00 C ATOM 405 CD1 TYR A 24 0.166 2.972 4.381 1.00 0.00 C ATOM 406 CD2 TYR A 24 -0.781 0.758 4.766 1.00 0.00 C ATOM 407 CE1 TYR A 24 0.061 3.258 5.758 1.00 0.00 C ATOM 408 CE2 TYR A 24 -0.947 1.065 6.132 1.00 0.00 C ATOM 409 CZ TYR A 24 -0.497 2.304 6.636 1.00 0.00 C ATOM 410 OH TYR A 24 -0.604 2.577 7.970 1.00 0.00 O ATOM 0 H TYR A 24 -0.723 4.003 1.598 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.034 1.281 0.575 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.008 0.252 2.319 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.047 1.639 2.139 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.512 3.734 3.698 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.115 -0.196 4.385 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.407 4.207 6.141 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.418 0.352 6.792 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.543 2.515 8.242 1.00 0.00 H new ATOM 420 N TYR A 25 -3.176 1.120 2.038 1.00 0.00 N ATOM 421 CA TYR A 25 -4.519 1.170 2.606 1.00 0.00 C ATOM 422 C TYR A 25 -4.452 0.968 4.126 1.00 0.00 C ATOM 423 O TYR A 25 -4.161 -0.146 4.564 1.00 0.00 O ATOM 424 CB TYR A 25 -5.358 0.083 1.911 1.00 0.00 C ATOM 425 CG TYR A 25 -6.828 0.023 2.294 1.00 0.00 C ATOM 426 CD1 TYR A 25 -7.652 1.158 2.118 1.00 0.00 C ATOM 427 CD2 TYR A 25 -7.394 -1.183 2.771 1.00 0.00 C ATOM 428 CE1 TYR A 25 -9.028 1.086 2.412 1.00 0.00 C ATOM 429 CE2 TYR A 25 -8.771 -1.251 3.070 1.00 0.00 C ATOM 430 CZ TYR A 25 -9.586 -0.111 2.910 1.00 0.00 C ATOM 431 OH TYR A 25 -10.911 -0.169 3.231 1.00 0.00 O ATOM 0 H TYR A 25 -2.950 0.227 1.601 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.985 2.141 2.440 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.290 0.235 0.834 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.908 -0.886 2.125 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.226 2.082 1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.770 -2.054 2.907 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.658 1.949 2.256 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.202 -2.177 3.422 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.129 -1.067 3.558 1.00 0.00 H new ATOM 441 N ASN A 26 -4.711 2.019 4.939 1.00 0.00 N ATOM 442 CA ASN A 26 -4.681 1.893 6.385 1.00 0.00 C ATOM 443 C ASN A 26 -6.007 1.255 6.801 1.00 0.00 C ATOM 444 O ASN A 26 -7.050 1.899 6.722 1.00 0.00 O ATOM 445 CB ASN A 26 -4.467 3.278 6.994 1.00 0.00 C ATOM 446 CG ASN A 26 -4.217 3.206 8.499 1.00 0.00 C ATOM 447 OD1 ASN A 26 -3.387 2.431 8.970 1.00 0.00 O ATOM 448 ND2 ASN A 26 -4.939 4.020 9.261 1.00 0.00 N ATOM 0 H ASN A 26 -4.941 2.954 4.603 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.865 1.264 6.740 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.619 3.761 6.508 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.342 3.899 6.801 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.814 4.016 10.273 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.618 4.649 8.834 1.00 0.00 H new ATOM 455 N GLN A 27 -5.957 -0.016 7.226 1.00 0.00 N ATOM 456 CA GLN A 27 -7.109 -0.812 7.641 1.00 0.00 C ATOM 457 C GLN A 27 -7.510 -0.495 9.088 1.00 0.00 C ATOM 458 O GLN A 27 -7.714 -1.393 9.905 1.00 0.00 O ATOM 459 CB GLN A 27 -6.794 -2.304 7.425 1.00 0.00 C ATOM 460 CG GLN A 27 -6.450 -2.578 5.953 1.00 0.00 C ATOM 461 CD GLN A 27 -6.437 -4.071 5.632 1.00 0.00 C ATOM 462 OE1 GLN A 27 -5.390 -4.715 5.681 1.00 0.00 O ATOM 463 NE2 GLN A 27 -7.606 -4.624 5.298 1.00 0.00 N ATOM 0 H GLN A 27 -5.079 -0.531 7.290 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.974 -0.556 7.029 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.959 -2.600 8.060 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.651 -2.909 7.722 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.176 -2.077 5.313 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.474 -2.150 5.724 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.451 -4.053 5.270 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.654 -5.617 5.071 1.00 0.00 H new ATOM 472 N LYS A 28 -7.623 0.806 9.383 1.00 0.00 N ATOM 473 CA LYS A 28 -8.015 1.384 10.669 1.00 0.00 C ATOM 474 C LYS A 28 -8.985 2.541 10.403 1.00 0.00 C ATOM 475 O LYS A 28 -9.958 2.755 11.124 1.00 0.00 O ATOM 476 CB LYS A 28 -6.783 1.867 11.459 1.00 0.00 C ATOM 477 CG LYS A 28 -5.646 0.833 11.542 1.00 0.00 C ATOM 478 CD LYS A 28 -4.450 1.401 12.322 1.00 0.00 C ATOM 479 CE LYS A 28 -3.265 0.424 12.367 1.00 0.00 C ATOM 480 NZ LYS A 28 -2.688 0.179 11.032 1.00 0.00 N ATOM 0 H LYS A 28 -7.431 1.525 8.686 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.505 0.624 11.278 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.400 2.776 10.995 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.094 2.132 12.470 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.007 -0.073 12.029 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.330 0.551 10.538 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.130 2.336 11.862 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.762 1.637 13.339 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.494 0.823 13.026 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.594 -0.522 12.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.652 0.123 11.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.057 -0.717 10.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.948 0.958 10.393 1.00 0.00 H new ATOM 494 N LYS A 29 -8.670 3.264 9.329 1.00 0.00 N ATOM 495 CA LYS A 29 -9.321 4.417 8.735 1.00 0.00 C ATOM 496 C LYS A 29 -10.155 4.064 7.553 1.00 0.00 C ATOM 497 O LYS A 29 -11.226 4.630 7.318 1.00 0.00 O ATOM 498 CB LYS A 29 -8.186 5.317 8.273 1.00 0.00 C ATOM 499 CG LYS A 29 -8.733 6.562 7.571 1.00 0.00 C ATOM 500 CD LYS A 29 -7.819 7.788 7.672 1.00 0.00 C ATOM 501 CE LYS A 29 -6.426 7.593 7.068 1.00 0.00 C ATOM 502 NZ LYS A 29 -6.469 7.364 5.613 1.00 0.00 N ATOM 0 H LYS A 29 -7.841 3.016 8.789 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.990 4.880 9.460 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.579 5.613 9.129 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.533 4.768 7.594 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.897 6.330 6.519 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.705 6.810 7.998 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.303 8.628 7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.711 8.059 8.722 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.817 8.473 7.276 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.939 6.746 7.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.528 7.540 5.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.749 6.380 5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.160 8.010 5.180 1.00 0.00 H new ATOM 516 N LYS A 30 -9.564 3.171 6.784 1.00 0.00 N ATOM 517 CA LYS A 30 -10.157 2.619 5.616 1.00 0.00 C ATOM 518 C LYS A 30 -10.195 3.693 4.521 1.00 0.00 C ATOM 519 O LYS A 30 -11.244 4.190 4.118 1.00 0.00 O ATOM 520 CB LYS A 30 -11.475 1.986 6.110 1.00 0.00 C ATOM 521 CG LYS A 30 -11.188 0.568 6.631 1.00 0.00 C ATOM 522 CD LYS A 30 -12.377 -0.387 6.464 1.00 0.00 C ATOM 523 CE LYS A 30 -13.590 0.052 7.296 1.00 0.00 C ATOM 524 NZ LYS A 30 -14.700 -0.910 7.183 1.00 0.00 N ATOM 0 H LYS A 30 -8.630 2.809 6.974 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.613 1.820 5.112 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.912 2.596 6.901 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.202 1.948 5.298 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.326 0.161 6.103 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.919 0.623 7.686 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.658 -0.436 5.412 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.079 -1.392 6.761 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.298 0.151 8.342 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.924 1.035 6.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.503 -0.583 7.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.994 -0.986 6.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.388 -1.842 7.524 1.00 0.00 H new ATOM 538 N GLN A 31 -8.968 4.023 4.089 1.00 0.00 N ATOM 539 CA GLN A 31 -8.524 4.967 3.071 1.00 0.00 C ATOM 540 C GLN A 31 -6.990 4.810 2.997 1.00 0.00 C ATOM 541 O GLN A 31 -6.351 4.301 3.930 1.00 0.00 O ATOM 542 CB GLN A 31 -8.991 6.401 3.391 1.00 0.00 C ATOM 543 CG GLN A 31 -8.426 7.460 2.430 1.00 0.00 C ATOM 544 CD GLN A 31 -9.045 8.838 2.669 1.00 0.00 C ATOM 545 OE1 GLN A 31 -8.413 9.715 3.256 1.00 0.00 O ATOM 546 NE2 GLN A 31 -10.284 9.037 2.212 1.00 0.00 N ATOM 0 H GLN A 31 -8.159 3.566 4.510 1.00 0.00 H new ATOM 0 HA GLN A 31 -8.963 4.761 2.095 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.080 6.436 3.357 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.695 6.652 4.410 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.345 7.522 2.553 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.612 7.152 1.401 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.777 8.285 1.730 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.738 9.941 2.345 1.00 0.00 H new ATOM 555 N CYS A 32 -6.382 5.231 1.879 1.00 0.00 N ATOM 556 CA CYS A 32 -4.959 5.093 1.682 1.00 0.00 C ATOM 557 C CYS A 32 -4.170 6.202 2.356 1.00 0.00 C ATOM 558 O CYS A 32 -4.319 7.382 2.036 1.00 0.00 O ATOM 559 CB CYS A 32 -4.636 5.069 0.188 1.00 0.00 C ATOM 560 SG CYS A 32 -3.517 3.797 -0.452 1.00 0.00 S ATOM 0 H CYS A 32 -6.871 5.672 1.100 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.662 4.151 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.579 4.978 -0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.213 6.039 -0.072 1.00 0.00 H new ATOM 565 N GLU A 33 -3.342 5.787 3.312 1.00 0.00 N ATOM 566 CA GLU A 33 -2.395 6.610 4.009 1.00 0.00 C ATOM 567 C GLU A 33 -1.149 6.543 3.124 1.00 0.00 C ATOM 568 O GLU A 33 -1.040 5.706 2.235 1.00 0.00 O ATOM 569 CB GLU A 33 -2.116 6.001 5.378 1.00 0.00 C ATOM 570 CG GLU A 33 -3.140 6.346 6.463 1.00 0.00 C ATOM 571 CD GLU A 33 -3.049 7.816 6.889 1.00 0.00 C ATOM 572 OE1 GLU A 33 -3.586 8.670 6.150 1.00 0.00 O ATOM 573 OE2 GLU A 33 -2.434 8.067 7.949 1.00 0.00 O ATOM 0 H GLU A 33 -3.324 4.817 3.627 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.735 7.632 4.176 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.071 4.917 5.274 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.132 6.330 5.711 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.144 6.137 6.094 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.979 5.706 7.331 1.00 0.00 H new ATOM 580 N GLY A 34 -0.165 7.387 3.384 1.00 0.00 N ATOM 581 CA GLY A 34 1.039 7.385 2.550 1.00 0.00 C ATOM 582 C GLY A 34 2.098 6.432 3.091 1.00 0.00 C ATOM 583 O GLY A 34 2.096 6.152 4.292 1.00 0.00 O ATOM 0 H GLY A 34 -0.167 8.068 4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.776 7.097 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.449 8.394 2.500 1.00 0.00 H new ATOM 587 N PHE A 35 2.998 5.920 2.229 1.00 0.00 N ATOM 588 CA PHE A 35 4.035 5.030 2.736 1.00 0.00 C ATOM 589 C PHE A 35 5.232 5.155 1.779 1.00 0.00 C ATOM 590 O PHE A 35 5.044 5.289 0.567 1.00 0.00 O ATOM 591 CB PHE A 35 3.541 3.565 2.841 1.00 0.00 C ATOM 592 CG PHE A 35 3.545 2.580 1.678 1.00 0.00 C ATOM 593 CD1 PHE A 35 3.260 2.952 0.350 1.00 0.00 C ATOM 594 CD2 PHE A 35 3.906 1.239 1.957 1.00 0.00 C ATOM 595 CE1 PHE A 35 3.379 2.007 -0.693 1.00 0.00 C ATOM 596 CE2 PHE A 35 4.029 0.296 0.918 1.00 0.00 C ATOM 597 CZ PHE A 35 3.764 0.680 -0.409 1.00 0.00 C ATOM 0 H PHE A 35 3.023 6.102 1.226 1.00 0.00 H new ATOM 0 HA PHE A 35 4.318 5.315 3.749 1.00 0.00 H new ATOM 0 HB2 PHE A 35 4.128 3.102 3.634 1.00 0.00 H new ATOM 0 HB3 PHE A 35 2.511 3.615 3.194 1.00 0.00 H new ATOM 0 HD1 PHE A 35 2.950 3.962 0.128 1.00 0.00 H new ATOM 0 HD2 PHE A 35 4.089 0.936 2.977 1.00 0.00 H new ATOM 0 HE1 PHE A 35 3.174 2.302 -1.712 1.00 0.00 H new ATOM 0 HE2 PHE A 35 4.326 -0.719 1.139 1.00 0.00 H new ATOM 0 HZ PHE A 35 3.855 -0.040 -1.209 1.00 0.00 H new ATOM 607 N THR A 36 6.466 5.145 2.305 1.00 0.00 N ATOM 608 CA THR A 36 7.661 5.237 1.463 1.00 0.00 C ATOM 609 C THR A 36 8.143 3.811 1.224 1.00 0.00 C ATOM 610 O THR A 36 8.581 3.153 2.166 1.00 0.00 O ATOM 611 CB THR A 36 8.773 6.116 2.059 1.00 0.00 C ATOM 612 OG1 THR A 36 8.267 7.396 2.386 1.00 0.00 O ATOM 613 CG2 THR A 36 9.884 6.266 0.999 1.00 0.00 C ATOM 0 H THR A 36 6.659 5.074 3.304 1.00 0.00 H new ATOM 0 HA THR A 36 7.401 5.733 0.528 1.00 0.00 H new ATOM 0 HB THR A 36 9.161 5.653 2.966 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.985 7.944 2.766 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.686 6.887 1.398 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.279 5.283 0.744 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.473 6.735 0.105 1.00 0.00 H new ATOM 621 N TRP A 37 8.076 3.343 -0.030 1.00 0.00 N ATOM 622 CA TRP A 37 8.491 1.984 -0.377 1.00 0.00 C ATOM 623 C TRP A 37 10.003 1.918 -0.580 1.00 0.00 C ATOM 624 O TRP A 37 10.626 2.920 -0.940 1.00 0.00 O ATOM 625 CB TRP A 37 7.739 1.576 -1.646 1.00 0.00 C ATOM 626 CG TRP A 37 8.109 0.325 -2.388 1.00 0.00 C ATOM 627 CD1 TRP A 37 7.342 -0.783 -2.462 1.00 0.00 C ATOM 628 CD2 TRP A 37 9.274 0.061 -3.237 1.00 0.00 C ATOM 629 NE1 TRP A 37 7.862 -1.647 -3.400 1.00 0.00 N ATOM 630 CE2 TRP A 37 9.023 -1.145 -3.958 1.00 0.00 C ATOM 631 CE3 TRP A 37 10.473 0.755 -3.558 1.00 0.00 C ATOM 632 CZ2 TRP A 37 9.862 -1.574 -5.004 1.00 0.00 C ATOM 633 CZ3 TRP A 37 11.392 0.244 -4.498 1.00 0.00 C ATOM 634 CH2 TRP A 37 11.068 -0.896 -5.254 1.00 0.00 C ATOM 0 H TRP A 37 7.737 3.891 -0.821 1.00 0.00 H new ATOM 0 HA TRP A 37 8.251 1.293 0.431 1.00 0.00 H new ATOM 0 HB2 TRP A 37 6.685 1.492 -1.381 1.00 0.00 H new ATOM 0 HB3 TRP A 37 7.825 2.404 -2.350 1.00 0.00 H new ATOM 0 HD1 TRP A 37 6.454 -0.965 -1.874 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.444 -2.543 -3.651 1.00 0.00 H new ATOM 0 HE3 TRP A 37 10.685 1.695 -3.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.580 -2.421 -5.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.347 0.730 -4.637 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.741 -1.249 -6.022 1.00 0.00 H new ATOM 645 N SER A 38 10.585 0.729 -0.348 1.00 0.00 N ATOM 646 CA SER A 38 12.006 0.473 -0.537 1.00 0.00 C ATOM 647 C SER A 38 12.179 -0.817 -1.356 1.00 0.00 C ATOM 648 O SER A 38 11.367 -1.738 -1.263 1.00 0.00 O ATOM 649 CB SER A 38 12.719 0.405 0.817 1.00 0.00 C ATOM 650 OG SER A 38 12.452 1.531 1.627 1.00 0.00 O ATOM 0 H SER A 38 10.067 -0.086 -0.020 1.00 0.00 H new ATOM 0 HA SER A 38 12.466 1.290 -1.093 1.00 0.00 H new ATOM 0 HB2 SER A 38 12.408 -0.498 1.342 1.00 0.00 H new ATOM 0 HB3 SER A 38 13.794 0.325 0.654 1.00 0.00 H new ATOM 0 HG SER A 38 12.237 1.236 2.537 1.00 0.00 H new ATOM 656 N GLY A 39 13.240 -0.828 -2.176 1.00 0.00 N ATOM 657 CA GLY A 39 13.719 -1.841 -3.110 1.00 0.00 C ATOM 658 C GLY A 39 13.077 -3.228 -3.081 1.00 0.00 C ATOM 659 O GLY A 39 12.592 -3.705 -4.107 1.00 0.00 O ATOM 0 H GLY A 39 13.858 -0.017 -2.197 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.601 -1.443 -4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.788 -1.968 -2.940 1.00 0.00 H new ATOM 663 N CYS A 40 13.100 -3.876 -1.910 1.00 0.00 N ATOM 664 CA CYS A 40 12.588 -5.213 -1.672 1.00 0.00 C ATOM 665 C CYS A 40 12.116 -5.334 -0.212 1.00 0.00 C ATOM 666 O CYS A 40 12.732 -4.762 0.689 1.00 0.00 O ATOM 667 CB CYS A 40 13.697 -6.223 -2.035 1.00 0.00 C ATOM 668 SG CYS A 40 15.306 -6.177 -1.157 1.00 0.00 S ATOM 0 H CYS A 40 13.496 -3.455 -1.070 1.00 0.00 H new ATOM 0 HA CYS A 40 11.720 -5.427 -2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.282 -7.222 -1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.905 -6.107 -3.099 1.00 0.00 H new ATOM 673 N GLY A 41 11.015 -6.070 0.021 1.00 0.00 N ATOM 674 CA GLY A 41 10.433 -6.272 1.345 1.00 0.00 C ATOM 675 C GLY A 41 9.665 -7.595 1.437 1.00 0.00 C ATOM 676 O GLY A 41 10.215 -8.582 1.927 1.00 0.00 O ATOM 0 H GLY A 41 10.502 -6.545 -0.722 1.00 0.00 H new ATOM 0 HA2 GLY A 41 11.224 -6.259 2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.761 -5.445 1.576 1.00 0.00 H new ATOM 680 N GLY A 42 8.400 -7.622 0.981 1.00 0.00 N ATOM 681 CA GLY A 42 7.557 -8.813 1.026 1.00 0.00 C ATOM 682 C GLY A 42 6.323 -8.673 0.128 1.00 0.00 C ATOM 683 O GLY A 42 6.415 -8.924 -1.073 1.00 0.00 O ATOM 0 H GLY A 42 7.939 -6.810 0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.137 -9.681 0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.240 -8.995 2.053 1.00 0.00 H new ATOM 687 N ASN A 43 5.173 -8.285 0.707 1.00 0.00 N ATOM 688 CA ASN A 43 3.901 -8.114 -0.004 1.00 0.00 C ATOM 689 C ASN A 43 3.910 -6.845 -0.878 1.00 0.00 C ATOM 690 O ASN A 43 4.956 -6.233 -1.104 1.00 0.00 O ATOM 691 CB ASN A 43 2.720 -8.090 0.992 1.00 0.00 C ATOM 692 CG ASN A 43 2.735 -9.236 2.013 1.00 0.00 C ATOM 693 OD1 ASN A 43 3.145 -10.352 1.697 1.00 0.00 O ATOM 694 ND2 ASN A 43 2.281 -8.971 3.241 1.00 0.00 N ATOM 0 H ASN A 43 5.104 -8.078 1.703 1.00 0.00 H new ATOM 0 HA ASN A 43 3.773 -8.968 -0.669 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.730 -7.141 1.528 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.786 -8.130 0.432 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.267 -9.705 3.949 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.948 -8.035 3.471 1.00 0.00 H new ATOM 701 N SER A 44 2.722 -6.452 -1.361 1.00 0.00 N ATOM 702 CA SER A 44 2.504 -5.306 -2.233 1.00 0.00 C ATOM 703 C SER A 44 1.774 -4.157 -1.516 1.00 0.00 C ATOM 704 O SER A 44 2.417 -3.352 -0.842 1.00 0.00 O ATOM 705 CB SER A 44 1.745 -5.799 -3.482 1.00 0.00 C ATOM 706 OG SER A 44 2.550 -6.665 -4.255 1.00 0.00 O ATOM 0 H SER A 44 1.858 -6.948 -1.142 1.00 0.00 H new ATOM 0 HA SER A 44 3.463 -4.884 -2.532 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.835 -6.317 -3.178 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.439 -4.945 -4.086 1.00 0.00 H new ATOM 0 HG SER A 44 2.047 -6.966 -5.040 1.00 0.00 H new ATOM 712 N ASN A 45 0.440 -4.085 -1.678 1.00 0.00 N ATOM 713 CA ASN A 45 -0.474 -3.050 -1.177 1.00 0.00 C ATOM 714 C ASN A 45 0.083 -1.628 -1.440 1.00 0.00 C ATOM 715 O ASN A 45 -0.078 -0.710 -0.639 1.00 0.00 O ATOM 716 CB ASN A 45 -0.919 -3.380 0.271 1.00 0.00 C ATOM 717 CG ASN A 45 -1.950 -2.399 0.851 1.00 0.00 C ATOM 718 OD1 ASN A 45 -2.774 -1.845 0.124 1.00 0.00 O ATOM 719 ND2 ASN A 45 -1.917 -2.182 2.169 1.00 0.00 N ATOM 0 H ASN A 45 -0.061 -4.803 -2.201 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.405 -3.050 -1.744 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.340 -4.385 0.290 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.040 -3.390 0.916 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.586 -1.543 2.598 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.222 -2.656 2.747 1.00 0.00 H new ATOM 726 N ARG A 46 0.776 -1.489 -2.584 1.00 0.00 N ATOM 727 CA ARG A 46 1.404 -0.302 -3.146 1.00 0.00 C ATOM 728 C ARG A 46 0.399 0.396 -4.072 1.00 0.00 C ATOM 729 O ARG A 46 0.008 -0.192 -5.081 1.00 0.00 O ATOM 730 CB ARG A 46 2.661 -0.761 -3.911 1.00 0.00 C ATOM 731 CG ARG A 46 3.695 0.330 -4.267 1.00 0.00 C ATOM 732 CD ARG A 46 3.170 1.595 -4.964 1.00 0.00 C ATOM 733 NE ARG A 46 2.461 1.301 -6.218 1.00 0.00 N ATOM 734 CZ ARG A 46 3.027 1.091 -7.421 1.00 0.00 C ATOM 735 NH1 ARG A 46 4.359 1.131 -7.587 1.00 0.00 N ATOM 736 NH2 ARG A 46 2.241 0.838 -8.477 1.00 0.00 N ATOM 0 H ARG A 46 0.919 -2.295 -3.193 1.00 0.00 H new ATOM 0 HA ARG A 46 1.697 0.410 -2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.163 -1.523 -3.315 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.340 -1.240 -4.836 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.195 0.634 -3.348 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.453 -0.119 -4.909 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.499 2.125 -4.288 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.006 2.263 -5.172 1.00 0.00 H new ATOM 0 HE ARG A 46 1.443 1.251 -6.172 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.967 1.324 -6.791 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.763 0.968 -8.509 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.228 0.807 -8.363 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.656 0.677 -9.395 1.00 0.00 H new ATOM 750 N PHE A 47 -0.002 1.639 -3.772 1.00 0.00 N ATOM 751 CA PHE A 47 -0.937 2.413 -4.555 1.00 0.00 C ATOM 752 C PHE A 47 -0.398 3.842 -4.704 1.00 0.00 C ATOM 753 O PHE A 47 -0.026 4.466 -3.715 1.00 0.00 O ATOM 754 CB PHE A 47 -2.261 2.322 -3.810 1.00 0.00 C ATOM 755 CG PHE A 47 -2.970 1.003 -4.084 1.00 0.00 C ATOM 756 CD1 PHE A 47 -3.609 0.784 -5.327 1.00 0.00 C ATOM 757 CD2 PHE A 47 -2.921 -0.040 -3.131 1.00 0.00 C ATOM 758 CE1 PHE A 47 -4.203 -0.464 -5.609 1.00 0.00 C ATOM 759 CE2 PHE A 47 -3.469 -1.303 -3.435 1.00 0.00 C ATOM 760 CZ PHE A 47 -4.124 -1.512 -4.668 1.00 0.00 C ATOM 0 H PHE A 47 0.335 2.137 -2.948 1.00 0.00 H new ATOM 0 HA PHE A 47 -1.077 2.048 -5.572 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.084 2.425 -2.739 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.904 3.150 -4.108 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.642 1.575 -6.062 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.463 0.131 -2.168 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -4.718 -0.617 -6.546 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -3.388 -2.112 -2.724 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.564 -2.473 -4.891 1.00 0.00 H new ATOM 770 N LYS A 48 -0.366 4.355 -5.943 1.00 0.00 N ATOM 771 CA LYS A 48 0.140 5.655 -6.338 1.00 0.00 C ATOM 772 C LYS A 48 -0.701 6.833 -5.849 1.00 0.00 C ATOM 773 O LYS A 48 -0.131 7.811 -5.368 1.00 0.00 O ATOM 774 CB LYS A 48 0.225 5.645 -7.869 1.00 0.00 C ATOM 775 CG LYS A 48 1.254 4.653 -8.448 1.00 0.00 C ATOM 776 CD LYS A 48 2.666 4.731 -7.840 1.00 0.00 C ATOM 777 CE LYS A 48 3.288 6.132 -7.940 1.00 0.00 C ATOM 778 NZ LYS A 48 4.657 6.155 -7.396 1.00 0.00 N ATOM 0 H LYS A 48 -0.720 3.828 -6.741 1.00 0.00 H new ATOM 0 HA LYS A 48 1.113 5.807 -5.870 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.759 5.405 -8.273 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.474 6.649 -8.213 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.874 3.641 -8.310 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.330 4.822 -9.522 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.621 4.434 -6.792 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.313 4.015 -8.347 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.304 6.451 -8.982 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.668 6.846 -7.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.047 7.115 -7.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.637 5.875 -6.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.254 5.491 -7.930 1.00 0.00 H new ATOM 792 N THR A 49 -2.026 6.782 -6.034 1.00 0.00 N ATOM 793 CA THR A 49 -2.947 7.828 -5.571 1.00 0.00 C ATOM 794 C THR A 49 -4.003 7.188 -4.658 1.00 0.00 C ATOM 795 O THR A 49 -4.303 5.999 -4.771 1.00 0.00 O ATOM 796 CB THR A 49 -3.550 8.661 -6.728 1.00 0.00 C ATOM 797 OG1 THR A 49 -4.644 8.006 -7.330 1.00 0.00 O ATOM 798 CG2 THR A 49 -2.522 8.981 -7.825 1.00 0.00 C ATOM 0 H THR A 49 -2.492 6.010 -6.511 1.00 0.00 H new ATOM 0 HA THR A 49 -2.388 8.562 -4.990 1.00 0.00 H new ATOM 0 HB THR A 49 -3.881 9.592 -6.267 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.627 8.162 -8.297 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.999 9.567 -8.611 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.698 9.552 -7.396 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.139 8.052 -8.247 1.00 0.00 H new ATOM 806 N ILE A 50 -4.571 7.996 -3.754 1.00 0.00 N ATOM 807 CA ILE A 50 -5.575 7.583 -2.772 1.00 0.00 C ATOM 808 C ILE A 50 -6.886 7.114 -3.416 1.00 0.00 C ATOM 809 O ILE A 50 -7.600 6.292 -2.841 1.00 0.00 O ATOM 810 CB ILE A 50 -5.833 8.747 -1.774 1.00 0.00 C ATOM 811 CG1 ILE A 50 -4.520 9.215 -1.103 1.00 0.00 C ATOM 812 CG2 ILE A 50 -6.840 8.324 -0.684 1.00 0.00 C ATOM 813 CD1 ILE A 50 -4.704 10.420 -0.169 1.00 0.00 C ATOM 0 H ILE A 50 -4.335 8.986 -3.686 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.177 6.720 -2.238 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.249 9.575 -2.347 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -4.096 8.387 -0.535 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.798 9.473 -1.877 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -7.004 9.155 0.002 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -7.785 8.046 -1.150 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.443 7.472 -0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.743 10.693 0.266 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.098 11.263 -0.736 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.402 10.160 0.627 1.00 0.00 H new ATOM 825 N GLU A 51 -7.182 7.589 -4.627 1.00 0.00 N ATOM 826 CA GLU A 51 -8.409 7.262 -5.337 1.00 0.00 C ATOM 827 C GLU A 51 -8.287 5.857 -5.869 1.00 0.00 C ATOM 828 O GLU A 51 -9.092 4.989 -5.561 1.00 0.00 O ATOM 829 CB GLU A 51 -8.662 8.301 -6.443 1.00 0.00 C ATOM 830 CG GLU A 51 -8.644 9.729 -5.880 1.00 0.00 C ATOM 831 CD GLU A 51 -9.247 10.734 -6.862 1.00 0.00 C ATOM 832 OE1 GLU A 51 -8.521 11.117 -7.806 1.00 0.00 O ATOM 833 OE2 GLU A 51 -10.427 11.097 -6.660 1.00 0.00 O ATOM 0 H GLU A 51 -6.567 8.218 -5.144 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.273 7.298 -4.673 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.901 8.203 -7.218 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.625 8.106 -6.915 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.201 9.757 -4.943 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.618 10.016 -5.650 1.00 0.00 H new ATOM 840 N GLU A 52 -7.229 5.681 -6.643 1.00 0.00 N ATOM 841 CA GLU A 52 -6.753 4.461 -7.269 1.00 0.00 C ATOM 842 C GLU A 52 -6.630 3.349 -6.223 1.00 0.00 C ATOM 843 O GLU A 52 -6.890 2.182 -6.518 1.00 0.00 O ATOM 844 CB GLU A 52 -5.393 4.813 -7.903 1.00 0.00 C ATOM 845 CG GLU A 52 -5.517 5.207 -9.386 1.00 0.00 C ATOM 846 CD GLU A 52 -6.446 6.401 -9.636 1.00 0.00 C ATOM 847 OE1 GLU A 52 -7.678 6.182 -9.638 1.00 0.00 O ATOM 848 OE2 GLU A 52 -5.913 7.514 -9.839 1.00 0.00 O ATOM 0 H GLU A 52 -6.622 6.469 -6.870 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.440 4.090 -8.030 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.940 5.635 -7.349 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.722 3.959 -7.812 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.526 5.443 -9.773 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -5.884 4.349 -9.950 1.00 0.00 H new ATOM 855 N CYS A 53 -6.227 3.721 -5.001 1.00 0.00 N ATOM 856 CA CYS A 53 -6.119 2.825 -3.869 1.00 0.00 C ATOM 857 C CYS A 53 -7.532 2.402 -3.499 1.00 0.00 C ATOM 858 O CYS A 53 -7.838 1.215 -3.542 1.00 0.00 O ATOM 859 CB CYS A 53 -5.453 3.547 -2.700 1.00 0.00 C ATOM 860 SG CYS A 53 -4.792 2.498 -1.375 1.00 0.00 S ATOM 0 H CYS A 53 -5.963 4.681 -4.779 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.511 1.954 -4.112 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.638 4.155 -3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.179 4.232 -2.263 1.00 0.00 H new ATOM 865 N ARG A 54 -8.391 3.389 -3.191 1.00 0.00 N ATOM 866 CA ARG A 54 -9.779 3.126 -2.811 1.00 0.00 C ATOM 867 C ARG A 54 -10.579 2.357 -3.889 1.00 0.00 C ATOM 868 O ARG A 54 -11.407 1.529 -3.523 1.00 0.00 O ATOM 869 CB ARG A 54 -10.472 4.434 -2.417 1.00 0.00 C ATOM 870 CG ARG A 54 -9.958 4.941 -1.053 1.00 0.00 C ATOM 871 CD ARG A 54 -10.840 6.069 -0.517 1.00 0.00 C ATOM 872 NE ARG A 54 -10.589 7.319 -1.249 1.00 0.00 N ATOM 873 CZ ARG A 54 -11.284 8.464 -1.125 1.00 0.00 C ATOM 874 NH1 ARG A 54 -12.328 8.559 -0.287 1.00 0.00 N ATOM 875 NH2 ARG A 54 -10.923 9.529 -1.855 1.00 0.00 N ATOM 0 H ARG A 54 -8.142 4.378 -3.200 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.753 2.463 -1.946 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.292 5.190 -3.182 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.550 4.279 -2.369 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.941 4.118 -0.339 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.932 5.295 -1.156 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.890 5.792 -0.611 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.643 6.218 0.545 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.815 7.318 -1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.609 7.753 0.272 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.841 9.437 -0.209 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.131 9.464 -2.494 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.441 10.404 -1.771 1.00 0.00 H new ATOM 889 N ARG A 55 -10.363 2.575 -5.198 1.00 0.00 N ATOM 890 CA ARG A 55 -11.069 1.876 -6.271 1.00 0.00 C ATOM 891 C ARG A 55 -11.111 0.346 -6.119 1.00 0.00 C ATOM 892 O ARG A 55 -12.078 -0.301 -6.519 1.00 0.00 O ATOM 893 CB ARG A 55 -10.323 2.173 -7.582 1.00 0.00 C ATOM 894 CG ARG A 55 -10.700 3.541 -8.168 1.00 0.00 C ATOM 895 CD ARG A 55 -10.233 3.707 -9.620 1.00 0.00 C ATOM 896 NE ARG A 55 -10.935 2.788 -10.529 1.00 0.00 N ATOM 897 CZ ARG A 55 -10.705 2.669 -11.849 1.00 0.00 C ATOM 898 NH1 ARG A 55 -9.769 3.410 -12.464 1.00 0.00 N ATOM 899 NH2 ARG A 55 -11.425 1.795 -12.566 1.00 0.00 N ATOM 0 H ARG A 55 -9.682 3.253 -5.539 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.100 2.230 -6.249 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.249 2.141 -7.402 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.548 1.394 -8.310 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.782 3.667 -8.121 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.260 4.329 -7.556 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.402 4.735 -9.941 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.160 3.527 -9.679 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.656 2.191 -10.125 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.216 4.079 -11.929 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.611 3.303 -13.466 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.140 1.228 -12.110 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.258 1.697 -13.568 1.00 0.00 H new ATOM 913 N THR A 56 -10.032 -0.201 -5.563 1.00 0.00 N ATOM 914 CA THR A 56 -9.758 -1.615 -5.360 1.00 0.00 C ATOM 915 C THR A 56 -9.787 -2.030 -3.881 1.00 0.00 C ATOM 916 O THR A 56 -10.315 -3.096 -3.565 1.00 0.00 O ATOM 917 CB THR A 56 -8.374 -1.884 -5.993 1.00 0.00 C ATOM 918 OG1 THR A 56 -8.399 -1.567 -7.374 1.00 0.00 O ATOM 919 CG2 THR A 56 -7.944 -3.346 -5.860 1.00 0.00 C ATOM 0 H THR A 56 -9.270 0.382 -5.217 1.00 0.00 H new ATOM 0 HA THR A 56 -10.539 -2.214 -5.829 1.00 0.00 H new ATOM 0 HB THR A 56 -7.663 -1.256 -5.455 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.517 -1.739 -7.765 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.965 -3.481 -6.321 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.888 -3.614 -4.805 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.671 -3.986 -6.359 1.00 0.00 H new ATOM 927 N CYS A 57 -9.223 -1.216 -2.976 1.00 0.00 N ATOM 928 CA CYS A 57 -9.126 -1.470 -1.560 1.00 0.00 C ATOM 929 C CYS A 57 -10.383 -1.123 -0.775 1.00 0.00 C ATOM 930 O CYS A 57 -10.563 -1.657 0.320 1.00 0.00 O ATOM 931 CB CYS A 57 -7.915 -0.696 -1.036 1.00 0.00 C ATOM 932 SG CYS A 57 -6.260 -1.164 -1.639 1.00 0.00 S ATOM 0 H CYS A 57 -8.807 -0.323 -3.241 1.00 0.00 H new ATOM 0 HA CYS A 57 -9.006 -2.544 -1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -8.068 0.358 -1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -7.910 -0.784 0.050 1.00 0.00 H new ATOM 937 N ILE A 58 -11.230 -0.233 -1.301 1.00 0.00 N ATOM 938 CA ILE A 58 -12.484 0.106 -0.611 1.00 0.00 C ATOM 939 C ILE A 58 -13.530 -0.928 -1.031 1.00 0.00 C ATOM 940 O ILE A 58 -14.093 -1.629 -0.195 1.00 0.00 O ATOM 941 CB ILE A 58 -12.975 1.554 -0.807 1.00 0.00 C ATOM 942 CG1 ILE A 58 -12.023 2.530 -0.099 1.00 0.00 C ATOM 943 CG2 ILE A 58 -14.390 1.737 -0.230 1.00 0.00 C ATOM 944 CD1 ILE A 58 -12.141 2.665 1.412 1.00 0.00 C ATOM 0 H ILE A 58 -11.078 0.258 -2.182 1.00 0.00 H new ATOM 0 HA ILE A 58 -12.299 0.065 0.462 1.00 0.00 H new ATOM 0 HB ILE A 58 -12.996 1.760 -1.877 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -11.001 2.228 -0.330 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -12.170 3.518 -0.536 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -14.714 2.767 -0.381 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -15.080 1.062 -0.737 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -14.380 1.512 0.837 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -11.408 3.387 1.771 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -13.143 3.007 1.670 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -11.957 1.698 1.879 1.00 0.00 H new ATOM 956 N ARG A 59 -13.741 -0.968 -2.349 1.00 0.00 N ATOM 957 CA ARG A 59 -14.628 -1.781 -3.177 1.00 0.00 C ATOM 958 C ARG A 59 -14.728 -1.128 -4.557 1.00 0.00 C ATOM 959 O ARG A 59 -14.452 -1.747 -5.584 1.00 0.00 O ATOM 960 CB ARG A 59 -16.017 -1.970 -2.539 1.00 0.00 C ATOM 961 CG ARG A 59 -16.096 -3.347 -1.872 1.00 0.00 C ATOM 962 CD ARG A 59 -17.465 -3.580 -1.232 1.00 0.00 C ATOM 963 NE ARG A 59 -17.515 -4.880 -0.548 1.00 0.00 N ATOM 964 CZ ARG A 59 -18.611 -5.435 0.002 1.00 0.00 C ATOM 965 NH1 ARG A 59 -19.794 -4.800 -0.008 1.00 0.00 N ATOM 966 NH2 ARG A 59 -18.520 -6.647 0.568 1.00 0.00 N ATOM 0 H ARG A 59 -13.211 -0.333 -2.945 1.00 0.00 H new ATOM 0 HA ARG A 59 -14.209 -2.783 -3.269 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -16.199 -1.187 -1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -16.793 -1.879 -3.299 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -15.902 -4.123 -2.612 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -15.319 -3.430 -1.112 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -17.677 -2.783 -0.520 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -18.240 -3.538 -1.998 1.00 0.00 H new ATOM 0 HE ARG A 59 -16.644 -5.407 -0.485 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -19.875 -3.879 -0.438 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -20.612 -5.239 0.415 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -17.627 -7.139 0.579 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -19.344 -7.077 0.988 1.00 0.00 H new ATOM 980 N LYS A 60 -15.137 0.139 -4.532 1.00 0.00 N ATOM 981 CA LYS A 60 -15.326 1.029 -5.671 1.00 0.00 C ATOM 982 C LYS A 60 -15.311 2.479 -5.165 1.00 0.00 C ATOM 983 O LYS A 60 -14.424 3.237 -5.616 1.00 0.00 O ATOM 984 CB LYS A 60 -16.641 0.685 -6.396 1.00 0.00 C ATOM 985 CG LYS A 60 -16.827 1.524 -7.671 1.00 0.00 C ATOM 986 CD LYS A 60 -18.103 1.108 -8.421 1.00 0.00 C ATOM 987 CE LYS A 60 -18.281 1.874 -9.740 1.00 0.00 C ATOM 988 NZ LYS A 60 -18.475 3.320 -9.527 1.00 0.00 N ATOM 989 OXT LYS A 60 -16.187 2.810 -4.336 1.00 0.00 O ATOM 0 H LYS A 60 -15.360 0.602 -3.651 1.00 0.00 H new ATOM 0 HA LYS A 60 -14.520 0.904 -6.394 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -16.648 -0.374 -6.654 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -17.482 0.855 -5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -16.882 2.581 -7.411 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -15.961 1.400 -8.322 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -18.068 0.038 -8.627 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -18.970 1.282 -7.783 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -17.405 1.716 -10.370 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -19.138 1.470 -10.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -18.641 3.786 -10.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -19.295 3.472 -8.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -17.625 3.723 -9.083 1.00 0.00 H new