USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 434 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 ASN : amide:sc= -0.692 K(o=1.4,f=-0.48!) USER MOD Set 1.2: A 23 THR OG1 : rot -74:sc= 1.1 USER MOD Set 1.3: A 46 ASN : amide:sc= 0.985 K(o=1.4,f=-4.6!) USER MOD Set 2.1: A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 39 SER OG : rot -36:sc= 0.0356 USER MOD Set 3.1: A 21 HIS :FLIP no HD1:sc= -0.63 F(o=-2.9,f=-1.5) USER MOD Set 3.2: A 35 GLN :FLIP amide:sc= -0.862 F(o=-2.7!,f=-1.5) USER MOD Single : A 1 LEU N :NH3+ 151:sc= 0.00117 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -163:sc= -0.0436 (180deg=-0.341) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.674 F(o=-1.3,f=-0.67) USER MOD Single : A 6 HIS : no HD1:sc= -0.0258 X(o=-0.026,f=-0.026) USER MOD Single : A 8 LYS NZ :NH3+ -144:sc= 0.395 (180deg=0.0265) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -0.318 K(o=-0.32,f=-5.9!) USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= 1.36 (180deg=0.872) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 165:sc= -0.0137 (180deg=-0.48) USER MOD Single : A 29 ASN : amide:sc= -0.221 K(o=-0.22,f=-0.94) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -72:sc= 0.765 USER MOD Single : A 47 ASN : amide:sc= 0.766 K(o=0.77,f=-2.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 50:sc= 0.0329 USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0564 USER MOD Single : A 56 ASN : amide:sc= -0.605! C(o=-0.6!,f=-13!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.527 14.524 2.114 1.00 0.00 N ATOM 2 CA LEU A 1 4.504 13.225 2.776 1.00 0.00 C ATOM 3 C LEU A 1 5.634 12.391 2.336 1.00 0.00 C ATOM 4 O LEU A 1 5.882 12.251 1.143 1.00 0.00 O ATOM 5 CB LEU A 1 3.203 12.469 2.525 1.00 0.00 C ATOM 6 CG LEU A 1 2.000 12.899 3.340 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.787 12.125 2.890 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.265 12.629 4.808 1.00 0.00 C ATOM 0 H1 LEU A 1 3.556 14.887 2.027 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.096 15.190 2.675 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.945 14.424 1.167 1.00 0.00 H new ATOM 0 HA LEU A 1 4.585 13.425 3.845 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.951 12.566 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.382 11.411 2.714 1.00 0.00 H new ATOM 0 HG LEU A 1 1.821 13.964 3.196 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.079 12.433 3.475 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.600 12.322 1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.962 11.059 3.034 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.401 12.938 5.396 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.443 11.564 4.956 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.142 13.191 5.129 1.00 0.00 H new ATOM 22 N LYS A 2 6.344 11.871 3.273 1.00 0.00 N ATOM 23 CA LYS A 2 7.373 10.952 2.978 1.00 0.00 C ATOM 24 C LYS A 2 6.948 9.566 3.433 1.00 0.00 C ATOM 25 O LYS A 2 6.880 9.272 4.623 1.00 0.00 O ATOM 26 CB LYS A 2 8.729 11.402 3.539 1.00 0.00 C ATOM 27 CG LYS A 2 8.728 11.717 5.022 1.00 0.00 C ATOM 28 CD LYS A 2 10.086 12.158 5.501 1.00 0.00 C ATOM 29 CE LYS A 2 10.048 12.541 6.968 1.00 0.00 C ATOM 30 NZ LYS A 2 9.176 13.711 7.207 1.00 0.00 N ATOM 0 H LYS A 2 6.224 12.074 4.265 1.00 0.00 H new ATOM 0 HA LYS A 2 7.528 10.912 1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.464 10.620 3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.057 12.287 2.994 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.998 12.500 5.227 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.414 10.835 5.581 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.807 11.355 5.350 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.426 13.007 4.909 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.691 11.695 7.555 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.058 12.764 7.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.391 14.119 8.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.343 14.425 6.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.180 13.413 7.181 1.00 0.00 H new ATOM 44 N CYS A 3 6.628 8.747 2.490 1.00 0.00 N ATOM 45 CA CYS A 3 6.101 7.430 2.748 1.00 0.00 C ATOM 46 C CYS A 3 6.835 6.392 1.941 1.00 0.00 C ATOM 47 O CYS A 3 7.610 6.737 1.031 1.00 0.00 O ATOM 48 CB CYS A 3 4.588 7.381 2.512 1.00 0.00 C ATOM 49 SG CYS A 3 3.626 8.368 3.712 1.00 0.00 S ATOM 0 H CYS A 3 6.723 8.967 1.499 1.00 0.00 H new ATOM 0 HA CYS A 3 6.264 7.197 3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.374 7.740 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.255 6.344 2.558 1.00 0.00 H new ATOM 54 N PHE A 4 6.649 5.130 2.287 1.00 0.00 N ATOM 55 CA PHE A 4 7.348 4.044 1.637 1.00 0.00 C ATOM 56 C PHE A 4 6.715 3.754 0.283 1.00 0.00 C ATOM 57 O PHE A 4 5.922 2.833 0.154 1.00 0.00 O ATOM 58 CB PHE A 4 7.304 2.765 2.493 1.00 0.00 C ATOM 59 CG PHE A 4 7.926 2.885 3.852 1.00 0.00 C ATOM 60 CD1 PHE A 4 9.264 2.611 4.030 1.00 0.00 C ATOM 61 CD2 PHE A 4 7.170 3.261 4.956 1.00 0.00 C ATOM 62 CE1 PHE A 4 9.845 2.707 5.271 1.00 0.00 C ATOM 63 CE2 PHE A 4 7.748 3.359 6.200 1.00 0.00 C ATOM 64 CZ PHE A 4 9.086 3.081 6.360 1.00 0.00 C ATOM 0 H PHE A 4 6.010 4.834 3.025 1.00 0.00 H new ATOM 0 HA PHE A 4 8.387 4.346 1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.264 2.463 2.613 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.808 1.966 1.950 1.00 0.00 H new ATOM 0 HD1 PHE A 4 9.865 2.317 3.182 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.119 3.478 4.836 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.896 2.490 5.394 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.152 3.654 7.051 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.541 3.156 7.337 1.00 0.00 H new ATOM 74 N GLN A 5 6.955 4.611 -0.681 1.00 0.00 N ATOM 75 CA GLN A 5 6.420 4.394 -2.019 1.00 0.00 C ATOM 76 C GLN A 5 7.367 3.506 -2.800 1.00 0.00 C ATOM 77 O GLN A 5 6.965 2.578 -3.465 1.00 0.00 O ATOM 78 CB GLN A 5 6.169 5.749 -2.746 1.00 0.00 C ATOM 79 CG GLN A 5 5.396 5.667 -4.085 1.00 0.00 C ATOM 80 CD GLN A 5 6.158 5.055 -5.260 1.00 0.00 C ATOM 81 OE1 GLN A 5 7.423 5.342 -5.372 1.00 0.00 O flip ATOM 82 NE2 GLN A 5 5.574 4.389 -6.105 1.00 0.00 N flip ATOM 0 H GLN A 5 7.511 5.459 -0.574 1.00 0.00 H new ATOM 0 HA GLN A 5 5.455 3.892 -1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.619 6.404 -2.071 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.133 6.222 -2.934 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.489 5.085 -3.923 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.084 6.673 -4.364 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.582 4.179 -5.993 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.079 4.044 -6.921 1.00 0.00 H new ATOM 91 N HIS A 6 8.626 3.775 -2.652 1.00 0.00 N ATOM 92 CA HIS A 6 9.671 3.083 -3.397 1.00 0.00 C ATOM 93 C HIS A 6 10.301 2.006 -2.492 1.00 0.00 C ATOM 94 O HIS A 6 11.435 1.564 -2.685 1.00 0.00 O ATOM 95 CB HIS A 6 10.698 4.142 -3.867 1.00 0.00 C ATOM 96 CG HIS A 6 11.727 3.679 -4.865 1.00 0.00 C ATOM 97 ND1 HIS A 6 11.464 3.447 -6.200 1.00 0.00 N ATOM 98 CD2 HIS A 6 13.047 3.432 -4.700 1.00 0.00 C ATOM 99 CE1 HIS A 6 12.599 3.074 -6.793 1.00 0.00 C ATOM 100 NE2 HIS A 6 13.600 3.047 -5.921 1.00 0.00 N ATOM 0 H HIS A 6 8.977 4.485 -2.009 1.00 0.00 H new ATOM 0 HA HIS A 6 9.278 2.574 -4.277 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.151 4.978 -4.303 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.220 4.525 -2.990 1.00 0.00 H new ATOM 0 HD2 HIS A 6 13.587 3.519 -3.769 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.691 2.827 -7.840 1.00 0.00 H new ATOM 0 HE2 HIS A 6 14.571 2.797 -6.106 1.00 0.00 H new ATOM 108 N GLY A 7 9.563 1.626 -1.467 1.00 0.00 N ATOM 109 CA GLY A 7 10.047 0.670 -0.489 1.00 0.00 C ATOM 110 C GLY A 7 10.733 1.381 0.634 1.00 0.00 C ATOM 111 O GLY A 7 10.662 0.983 1.785 1.00 0.00 O ATOM 0 H GLY A 7 8.619 1.968 -1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.215 0.082 -0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.737 -0.028 -0.963 1.00 0.00 H new ATOM 115 N LYS A 8 11.398 2.433 0.281 1.00 0.00 N ATOM 116 CA LYS A 8 12.056 3.297 1.202 1.00 0.00 C ATOM 117 C LYS A 8 11.228 4.550 1.338 1.00 0.00 C ATOM 118 O LYS A 8 10.332 4.801 0.502 1.00 0.00 O ATOM 119 CB LYS A 8 13.492 3.642 0.740 1.00 0.00 C ATOM 120 CG LYS A 8 14.531 2.513 0.891 1.00 0.00 C ATOM 121 CD LYS A 8 14.276 1.298 -0.005 1.00 0.00 C ATOM 122 CE LYS A 8 14.470 1.613 -1.482 1.00 0.00 C ATOM 123 NZ LYS A 8 14.178 0.443 -2.336 1.00 0.00 N ATOM 0 H LYS A 8 11.501 2.723 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 8 12.150 2.794 2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.455 3.940 -0.308 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.838 4.507 1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 8 15.520 2.913 0.668 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.547 2.186 1.931 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.949 0.491 0.283 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.260 0.938 0.156 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.820 2.441 -1.765 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.496 1.940 -1.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.832 0.432 -3.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.297 -0.429 -1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.199 0.502 -2.683 1.00 0.00 H new ATOM 137 N VAL A 9 11.485 5.298 2.376 1.00 0.00 N ATOM 138 CA VAL A 9 10.793 6.539 2.631 1.00 0.00 C ATOM 139 C VAL A 9 11.187 7.553 1.571 1.00 0.00 C ATOM 140 O VAL A 9 12.357 7.935 1.470 1.00 0.00 O ATOM 141 CB VAL A 9 11.153 7.087 4.037 1.00 0.00 C ATOM 142 CG1 VAL A 9 10.461 8.403 4.311 1.00 0.00 C ATOM 143 CG2 VAL A 9 10.794 6.083 5.106 1.00 0.00 C ATOM 0 H VAL A 9 12.187 5.064 3.078 1.00 0.00 H new ATOM 0 HA VAL A 9 9.718 6.361 2.596 1.00 0.00 H new ATOM 0 HB VAL A 9 12.229 7.258 4.057 1.00 0.00 H new ATOM 0 HG11 VAL A 9 10.735 8.758 5.304 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.767 9.137 3.566 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.381 8.264 4.261 1.00 0.00 H new ATOM 0 HG21 VAL A 9 11.054 6.485 6.085 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.724 5.880 5.070 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.345 5.158 4.936 1.00 0.00 H new ATOM 153 N VAL A 10 10.236 7.940 0.762 1.00 0.00 N ATOM 154 CA VAL A 10 10.473 8.862 -0.320 1.00 0.00 C ATOM 155 C VAL A 10 9.472 10.002 -0.274 1.00 0.00 C ATOM 156 O VAL A 10 8.360 9.844 0.252 1.00 0.00 O ATOM 157 CB VAL A 10 10.436 8.166 -1.708 1.00 0.00 C ATOM 158 CG1 VAL A 10 11.534 7.124 -1.818 1.00 0.00 C ATOM 159 CG2 VAL A 10 9.087 7.528 -1.970 1.00 0.00 C ATOM 0 H VAL A 10 9.269 7.623 0.835 1.00 0.00 H new ATOM 0 HA VAL A 10 11.478 9.261 -0.187 1.00 0.00 H new ATOM 0 HB VAL A 10 10.603 8.934 -2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.489 6.650 -2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.505 7.604 -1.692 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.398 6.369 -1.043 1.00 0.00 H new ATOM 0 HG21 VAL A 10 9.095 7.050 -2.949 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.883 6.781 -1.203 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.312 8.294 -1.946 1.00 0.00 H new ATOM 169 N THR A 11 9.878 11.134 -0.778 1.00 0.00 N ATOM 170 CA THR A 11 9.068 12.320 -0.781 1.00 0.00 C ATOM 171 C THR A 11 7.984 12.235 -1.867 1.00 0.00 C ATOM 172 O THR A 11 8.274 12.340 -3.069 1.00 0.00 O ATOM 173 CB THR A 11 9.960 13.537 -1.044 1.00 0.00 C ATOM 174 OG1 THR A 11 11.101 13.474 -0.164 1.00 0.00 O ATOM 175 CG2 THR A 11 9.195 14.831 -0.796 1.00 0.00 C ATOM 0 H THR A 11 10.796 11.260 -1.205 1.00 0.00 H new ATOM 0 HA THR A 11 8.580 12.416 0.189 1.00 0.00 H new ATOM 0 HB THR A 11 10.283 13.525 -2.085 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.681 14.248 -0.324 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.848 15.682 -0.989 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.333 14.877 -1.461 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.856 14.861 0.240 1.00 0.00 H new ATOM 183 N CYS A 12 6.771 12.023 -1.448 1.00 0.00 N ATOM 184 CA CYS A 12 5.646 11.936 -2.338 1.00 0.00 C ATOM 185 C CYS A 12 5.201 13.349 -2.741 1.00 0.00 C ATOM 186 O CYS A 12 5.304 14.286 -1.938 1.00 0.00 O ATOM 187 CB CYS A 12 4.547 11.104 -1.670 1.00 0.00 C ATOM 188 SG CYS A 12 5.148 9.415 -1.233 1.00 0.00 S ATOM 0 H CYS A 12 6.530 11.904 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 12 5.908 11.425 -3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.201 11.612 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.691 11.025 -2.340 1.00 0.00 H new ATOM 193 N HIS A 13 4.750 13.496 -3.988 1.00 0.00 N ATOM 194 CA HIS A 13 4.471 14.810 -4.600 1.00 0.00 C ATOM 195 C HIS A 13 3.332 15.567 -3.880 1.00 0.00 C ATOM 196 O HIS A 13 2.596 14.987 -3.077 1.00 0.00 O ATOM 197 CB HIS A 13 4.146 14.618 -6.104 1.00 0.00 C ATOM 198 CG HIS A 13 4.321 15.850 -6.959 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.309 16.463 -7.679 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.447 16.552 -7.240 1.00 0.00 C ATOM 201 CE1 HIS A 13 3.842 17.483 -8.353 1.00 0.00 C ATOM 202 NE2 HIS A 13 5.137 17.582 -8.122 1.00 0.00 N ATOM 0 H HIS A 13 4.565 12.709 -4.609 1.00 0.00 H new ATOM 0 HA HIS A 13 5.363 15.427 -4.495 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.783 13.827 -6.499 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.116 14.274 -6.196 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.328 16.183 -7.692 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.429 16.344 -6.842 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.286 18.142 -9.003 1.00 0.00 H new ATOM 210 N ARG A 14 3.192 16.858 -4.209 1.00 0.00 N ATOM 211 CA ARG A 14 2.184 17.785 -3.625 1.00 0.00 C ATOM 212 C ARG A 14 0.744 17.261 -3.771 1.00 0.00 C ATOM 213 O ARG A 14 -0.159 17.680 -3.046 1.00 0.00 O ATOM 214 CB ARG A 14 2.244 19.144 -4.351 1.00 0.00 C ATOM 215 CG ARG A 14 1.825 19.034 -5.814 1.00 0.00 C ATOM 216 CD ARG A 14 1.749 20.352 -6.537 1.00 0.00 C ATOM 217 NE ARG A 14 1.171 20.158 -7.882 1.00 0.00 N ATOM 218 CZ ARG A 14 1.243 21.034 -8.894 1.00 0.00 C ATOM 219 NH1 ARG A 14 1.910 22.166 -8.751 1.00 0.00 N ATOM 220 NH2 ARG A 14 0.652 20.762 -10.053 1.00 0.00 N ATOM 0 H ARG A 14 3.786 17.309 -4.905 1.00 0.00 H new ATOM 0 HA ARG A 14 2.427 17.875 -2.566 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.594 19.855 -3.841 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.258 19.540 -4.294 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.532 18.387 -6.335 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.851 18.548 -5.865 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.139 21.054 -5.968 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.744 20.789 -6.619 1.00 0.00 H new ATOM 0 HE ARG A 14 0.675 19.284 -8.056 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.373 22.377 -7.867 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.961 22.829 -9.525 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.143 19.886 -10.173 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.707 21.429 -10.823 1.00 0.00 H new ATOM 234 N ASP A 15 0.530 16.395 -4.741 1.00 0.00 N ATOM 235 CA ASP A 15 -0.808 15.905 -5.043 1.00 0.00 C ATOM 236 C ASP A 15 -1.136 14.761 -4.144 1.00 0.00 C ATOM 237 O ASP A 15 -2.314 14.502 -3.841 1.00 0.00 O ATOM 238 CB ASP A 15 -0.909 15.421 -6.486 1.00 0.00 C ATOM 239 CG ASP A 15 -0.530 16.448 -7.513 1.00 0.00 C ATOM 240 OD1 ASP A 15 -1.365 17.297 -7.864 1.00 0.00 O ATOM 241 OD2 ASP A 15 0.624 16.407 -8.005 1.00 0.00 O ATOM 0 H ASP A 15 1.264 16.013 -5.337 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.505 16.729 -4.893 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.268 14.548 -6.609 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.932 15.095 -6.676 1.00 0.00 H new ATOM 246 N MET A 16 -0.094 14.089 -3.707 1.00 0.00 N ATOM 247 CA MET A 16 -0.197 12.931 -2.884 1.00 0.00 C ATOM 248 C MET A 16 -0.572 13.319 -1.489 1.00 0.00 C ATOM 249 O MET A 16 0.244 13.829 -0.714 1.00 0.00 O ATOM 250 CB MET A 16 1.084 12.081 -2.926 1.00 0.00 C ATOM 251 CG MET A 16 1.254 11.300 -4.203 1.00 0.00 C ATOM 252 SD MET A 16 1.492 12.299 -5.670 1.00 0.00 S ATOM 253 CE MET A 16 1.490 10.985 -6.864 1.00 0.00 C ATOM 0 H MET A 16 0.868 14.349 -3.927 1.00 0.00 H new ATOM 0 HA MET A 16 -0.992 12.300 -3.282 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.947 12.734 -2.793 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.076 11.387 -2.085 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.109 10.633 -4.093 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.375 10.672 -4.347 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.628 11.400 -7.862 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.302 10.292 -6.644 1.00 0.00 H new ATOM 0 HE3 MET A 16 0.539 10.455 -6.820 1.00 0.00 H new ATOM 263 N LYS A 17 -1.822 13.132 -1.201 1.00 0.00 N ATOM 264 CA LYS A 17 -2.395 13.490 0.072 1.00 0.00 C ATOM 265 C LYS A 17 -2.379 12.289 0.970 1.00 0.00 C ATOM 266 O LYS A 17 -2.399 12.410 2.192 1.00 0.00 O ATOM 267 CB LYS A 17 -3.848 13.902 -0.130 1.00 0.00 C ATOM 268 CG LYS A 17 -4.058 14.970 -1.172 1.00 0.00 C ATOM 269 CD LYS A 17 -5.533 15.160 -1.457 1.00 0.00 C ATOM 270 CE LYS A 17 -5.745 16.066 -2.651 1.00 0.00 C ATOM 271 NZ LYS A 17 -5.090 15.527 -3.866 1.00 0.00 N ATOM 0 H LYS A 17 -2.490 12.719 -1.851 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.822 14.308 0.510 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.426 13.021 -0.410 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.247 14.257 0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.625 15.910 -0.829 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.538 14.696 -2.090 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.998 14.192 -1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.024 15.586 -0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.813 16.184 -2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.348 17.057 -2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.393 16.076 -4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.057 15.596 -3.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.360 14.531 -3.993 1.00 0.00 H new ATOM 285 N PHE A 18 -2.326 11.130 0.360 1.00 0.00 N ATOM 286 CA PHE A 18 -2.444 9.906 1.087 1.00 0.00 C ATOM 287 C PHE A 18 -1.313 8.989 0.749 1.00 0.00 C ATOM 288 O PHE A 18 -0.803 8.999 -0.372 1.00 0.00 O ATOM 289 CB PHE A 18 -3.741 9.185 0.698 1.00 0.00 C ATOM 290 CG PHE A 18 -4.996 9.994 0.835 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.698 10.004 2.020 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.482 10.735 -0.239 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.855 10.736 2.143 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.638 11.467 -0.118 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.326 11.468 1.075 1.00 0.00 C ATOM 0 H PHE A 18 -2.201 11.017 -0.646 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.437 10.150 2.149 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.655 8.853 -0.337 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.837 8.290 1.313 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.336 9.431 2.861 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.945 10.734 -1.176 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.396 10.737 3.078 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.006 12.040 -0.956 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.235 12.043 1.173 1.00 0.00 H new ATOM 305 N CYS A 19 -0.934 8.216 1.687 1.00 0.00 N ATOM 306 CA CYS A 19 -0.013 7.154 1.483 1.00 0.00 C ATOM 307 C CYS A 19 -0.859 5.900 1.541 1.00 0.00 C ATOM 308 O CYS A 19 -1.761 5.814 2.389 1.00 0.00 O ATOM 309 CB CYS A 19 1.049 7.169 2.579 1.00 0.00 C ATOM 310 SG CYS A 19 1.898 8.782 2.736 1.00 0.00 S ATOM 0 H CYS A 19 -1.261 8.300 2.650 1.00 0.00 H new ATOM 0 HA CYS A 19 0.524 7.228 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.583 6.917 3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.788 6.395 2.371 1.00 0.00 H new ATOM 315 N TYR A 20 -0.651 4.969 0.649 1.00 0.00 N ATOM 316 CA TYR A 20 -1.529 3.832 0.611 1.00 0.00 C ATOM 317 C TYR A 20 -0.796 2.526 0.701 1.00 0.00 C ATOM 318 O TYR A 20 0.383 2.412 0.321 1.00 0.00 O ATOM 319 CB TYR A 20 -2.453 3.836 -0.640 1.00 0.00 C ATOM 320 CG TYR A 20 -1.770 3.584 -1.987 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.625 2.292 -2.493 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.298 4.626 -2.750 1.00 0.00 C ATOM 323 CE1 TYR A 20 -1.026 2.061 -3.711 1.00 0.00 C ATOM 324 CE2 TYR A 20 -0.696 4.403 -3.974 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.565 3.119 -4.448 1.00 0.00 C ATOM 326 OH TYR A 20 0.046 2.897 -5.655 1.00 0.00 O ATOM 0 H TYR A 20 0.098 4.973 -0.044 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.154 3.927 1.499 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.223 3.077 -0.499 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.960 4.800 -0.688 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.991 1.455 -1.917 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.400 5.638 -2.386 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.920 1.052 -4.083 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.329 5.235 -4.557 1.00 0.00 H new ATOM 0 HH TYR A 20 0.313 3.754 -6.049 1.00 0.00 H new ATOM 336 N HIS A 21 -1.497 1.566 1.211 1.00 0.00 N ATOM 337 CA HIS A 21 -1.075 0.210 1.258 1.00 0.00 C ATOM 338 C HIS A 21 -2.207 -0.622 0.720 1.00 0.00 C ATOM 339 O HIS A 21 -3.226 -0.812 1.389 1.00 0.00 O ATOM 340 CB HIS A 21 -0.699 -0.238 2.694 1.00 0.00 C ATOM 341 CG HIS A 21 -0.300 -1.705 2.816 1.00 0.00 C ATOM 342 ND1 HIS A 21 0.282 -2.537 1.910 1.00 0.00 N flip ATOM 343 CD2 HIS A 21 -0.461 -2.458 3.959 1.00 0.00 C flip ATOM 344 CE1 HIS A 21 0.482 -3.783 2.487 1.00 0.00 C flip ATOM 345 NE2 HIS A 21 0.019 -3.686 3.723 1.00 0.00 N flip ATOM 0 H HIS A 21 -2.418 1.715 1.623 1.00 0.00 H new ATOM 0 HA HIS A 21 -0.173 0.084 0.659 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.125 0.380 3.049 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.546 -0.049 3.353 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.899 -2.117 4.885 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.924 -4.652 2.023 1.00 0.00 H new ATOM 0 HE2 HIS A 21 0.027 -4.445 4.405 1.00 0.00 H new ATOM 353 N ASN A 22 -2.063 -1.045 -0.491 1.00 0.00 N ATOM 354 CA ASN A 22 -3.033 -1.885 -1.114 1.00 0.00 C ATOM 355 C ASN A 22 -2.627 -3.298 -0.818 1.00 0.00 C ATOM 356 O ASN A 22 -1.659 -3.817 -1.396 1.00 0.00 O ATOM 357 CB ASN A 22 -3.096 -1.624 -2.621 1.00 0.00 C ATOM 358 CG ASN A 22 -4.178 -2.424 -3.322 1.00 0.00 C ATOM 359 OD1 ASN A 22 -5.294 -1.946 -3.500 1.00 0.00 O ATOM 360 ND2 ASN A 22 -3.871 -3.636 -3.708 1.00 0.00 N ATOM 0 H ASN A 22 -1.263 -0.817 -1.082 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.033 -1.684 -0.729 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.270 -0.562 -2.792 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.130 -1.864 -3.065 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.570 -4.215 -4.173 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.933 -4.001 -3.544 1.00 0.00 H new ATOM 367 N THR A 23 -3.313 -3.874 0.122 1.00 0.00 N ATOM 368 CA THR A 23 -2.999 -5.177 0.643 1.00 0.00 C ATOM 369 C THR A 23 -3.235 -6.281 -0.383 1.00 0.00 C ATOM 370 O THR A 23 -2.402 -7.178 -0.555 1.00 0.00 O ATOM 371 CB THR A 23 -3.802 -5.452 1.948 1.00 0.00 C ATOM 372 OG1 THR A 23 -5.217 -5.259 1.723 1.00 0.00 O ATOM 373 CG2 THR A 23 -3.360 -4.518 3.059 1.00 0.00 C ATOM 0 H THR A 23 -4.127 -3.444 0.561 1.00 0.00 H new ATOM 0 HA THR A 23 -1.935 -5.184 0.878 1.00 0.00 H new ATOM 0 HB THR A 23 -3.611 -6.485 2.240 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.411 -4.300 1.664 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.935 -4.728 3.961 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.300 -4.669 3.261 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.528 -3.485 2.754 1.00 0.00 H new ATOM 381 N GLY A 24 -4.336 -6.191 -1.076 1.00 0.00 N ATOM 382 CA GLY A 24 -4.703 -7.196 -2.016 1.00 0.00 C ATOM 383 C GLY A 24 -5.233 -8.403 -1.301 1.00 0.00 C ATOM 384 O GLY A 24 -5.760 -8.299 -0.178 1.00 0.00 O ATOM 0 H GLY A 24 -4.998 -5.419 -1.001 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.459 -6.807 -2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.839 -7.472 -2.620 1.00 0.00 H new ATOM 388 N MET A 25 -5.091 -9.533 -1.904 1.00 0.00 N ATOM 389 CA MET A 25 -5.523 -10.760 -1.297 1.00 0.00 C ATOM 390 C MET A 25 -4.425 -11.279 -0.393 1.00 0.00 C ATOM 391 O MET A 25 -3.241 -11.101 -0.698 1.00 0.00 O ATOM 392 CB MET A 25 -5.886 -11.825 -2.349 1.00 0.00 C ATOM 393 CG MET A 25 -7.116 -11.520 -3.200 1.00 0.00 C ATOM 394 SD MET A 25 -6.935 -10.107 -4.331 1.00 0.00 S ATOM 395 CE MET A 25 -5.680 -10.703 -5.467 1.00 0.00 C ATOM 0 H MET A 25 -4.674 -9.640 -2.829 1.00 0.00 H new ATOM 0 HA MET A 25 -6.423 -10.556 -0.718 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.032 -11.960 -3.013 1.00 0.00 H new ATOM 0 HB3 MET A 25 -6.046 -12.774 -1.838 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.363 -12.406 -3.785 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.960 -11.330 -2.537 1.00 0.00 H new ATOM 0 HE1 MET A 25 -5.660 -10.068 -6.353 1.00 0.00 H new ATOM 0 HE2 MET A 25 -4.706 -10.676 -4.979 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.911 -11.727 -5.760 1.00 0.00 H new ATOM 405 N PRO A 26 -4.780 -11.856 0.755 1.00 0.00 N ATOM 406 CA PRO A 26 -3.809 -12.453 1.649 1.00 0.00 C ATOM 407 C PRO A 26 -3.182 -13.671 0.994 1.00 0.00 C ATOM 408 O PRO A 26 -3.868 -14.655 0.688 1.00 0.00 O ATOM 409 CB PRO A 26 -4.632 -12.859 2.880 1.00 0.00 C ATOM 410 CG PRO A 26 -6.032 -12.953 2.389 1.00 0.00 C ATOM 411 CD PRO A 26 -6.148 -11.947 1.283 1.00 0.00 C ATOM 0 HA PRO A 26 -2.991 -11.779 1.903 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -4.291 -13.811 3.287 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -4.541 -12.121 3.677 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.253 -13.958 2.028 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.741 -12.738 3.188 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -6.853 -12.272 0.517 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.500 -10.984 1.652 1.00 0.00 H new ATOM 419 N PHE A 27 -1.915 -13.590 0.734 1.00 0.00 N ATOM 420 CA PHE A 27 -1.225 -14.662 0.093 1.00 0.00 C ATOM 421 C PHE A 27 -0.163 -15.214 0.988 1.00 0.00 C ATOM 422 O PHE A 27 0.523 -14.481 1.704 1.00 0.00 O ATOM 423 CB PHE A 27 -0.631 -14.254 -1.259 1.00 0.00 C ATOM 424 CG PHE A 27 -1.645 -13.935 -2.328 1.00 0.00 C ATOM 425 CD1 PHE A 27 -2.548 -14.896 -2.753 1.00 0.00 C ATOM 426 CD2 PHE A 27 -1.689 -12.683 -2.912 1.00 0.00 C ATOM 427 CE1 PHE A 27 -3.473 -14.615 -3.736 1.00 0.00 C ATOM 428 CE2 PHE A 27 -2.609 -12.396 -3.899 1.00 0.00 C ATOM 429 CZ PHE A 27 -3.504 -13.366 -4.311 1.00 0.00 C ATOM 0 H PHE A 27 -1.333 -12.783 0.959 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.963 -15.440 -0.106 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.006 -13.382 -1.111 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.010 -15.060 -1.616 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.527 -15.880 -2.308 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.995 -11.920 -2.592 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.172 -15.374 -4.054 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.630 -11.415 -4.349 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.226 -13.143 -5.083 1.00 0.00 H new ATOM 439 N ARG A 28 -0.036 -16.495 0.960 1.00 0.00 N ATOM 440 CA ARG A 28 0.917 -17.190 1.768 1.00 0.00 C ATOM 441 C ARG A 28 2.194 -17.347 0.983 1.00 0.00 C ATOM 442 O ARG A 28 2.157 -17.781 -0.185 1.00 0.00 O ATOM 443 CB ARG A 28 0.345 -18.540 2.140 1.00 0.00 C ATOM 444 CG ARG A 28 -0.993 -18.437 2.842 1.00 0.00 C ATOM 445 CD ARG A 28 -1.637 -19.785 2.991 1.00 0.00 C ATOM 446 NE ARG A 28 -3.009 -19.683 3.484 1.00 0.00 N ATOM 447 CZ ARG A 28 -3.988 -20.530 3.170 1.00 0.00 C ATOM 448 NH1 ARG A 28 -3.755 -21.536 2.325 1.00 0.00 N ATOM 449 NH2 ARG A 28 -5.201 -20.360 3.679 1.00 0.00 N ATOM 0 H ARG A 28 -0.599 -17.104 0.366 1.00 0.00 H new ATOM 0 HA ARG A 28 1.132 -16.635 2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.232 -19.142 1.239 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.050 -19.063 2.786 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.856 -17.986 3.825 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.652 -17.777 2.278 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.634 -20.297 2.029 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.049 -20.394 3.678 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.232 -18.910 4.111 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.827 -21.657 1.919 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.505 -22.184 2.085 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.384 -19.581 4.311 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.951 -21.009 3.438 1.00 0.00 H new ATOM 463 N ASN A 29 3.299 -16.934 1.594 1.00 0.00 N ATOM 464 CA ASN A 29 4.652 -16.999 1.004 1.00 0.00 C ATOM 465 C ASN A 29 4.766 -16.006 -0.166 1.00 0.00 C ATOM 466 O ASN A 29 5.620 -16.121 -1.041 1.00 0.00 O ATOM 467 CB ASN A 29 4.995 -18.444 0.555 1.00 0.00 C ATOM 468 CG ASN A 29 6.457 -18.637 0.183 1.00 0.00 C ATOM 469 OD1 ASN A 29 7.347 -17.988 0.736 1.00 0.00 O ATOM 470 ND2 ASN A 29 6.714 -19.519 -0.747 1.00 0.00 N ATOM 0 H ASN A 29 3.290 -16.535 2.533 1.00 0.00 H new ATOM 0 HA ASN A 29 5.379 -16.716 1.765 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.739 -19.135 1.358 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.374 -18.706 -0.301 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.677 -19.689 -1.037 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.951 -20.038 -1.183 1.00 0.00 H new ATOM 477 N LEU A 30 3.915 -15.012 -0.155 1.00 0.00 N ATOM 478 CA LEU A 30 3.926 -14.004 -1.178 1.00 0.00 C ATOM 479 C LEU A 30 3.596 -12.666 -0.573 1.00 0.00 C ATOM 480 O LEU A 30 2.687 -12.556 0.258 1.00 0.00 O ATOM 481 CB LEU A 30 2.922 -14.325 -2.296 1.00 0.00 C ATOM 482 CG LEU A 30 2.850 -13.301 -3.445 1.00 0.00 C ATOM 483 CD1 LEU A 30 4.152 -13.251 -4.228 1.00 0.00 C ATOM 484 CD2 LEU A 30 1.676 -13.586 -4.360 1.00 0.00 C ATOM 0 H LEU A 30 3.200 -14.881 0.560 1.00 0.00 H new ATOM 0 HA LEU A 30 4.924 -13.979 -1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.174 -15.298 -2.717 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.930 -14.417 -1.853 1.00 0.00 H new ATOM 0 HG LEU A 30 2.696 -12.319 -2.998 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.066 -12.519 -5.031 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.966 -12.966 -3.562 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.359 -14.233 -4.654 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.651 -12.847 -5.161 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.782 -14.582 -4.789 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.749 -13.534 -3.789 1.00 0.00 H new ATOM 496 N LYS A 31 4.343 -11.671 -0.946 1.00 0.00 N ATOM 497 CA LYS A 31 4.072 -10.332 -0.526 1.00 0.00 C ATOM 498 C LYS A 31 3.589 -9.515 -1.688 1.00 0.00 C ATOM 499 O LYS A 31 4.380 -9.092 -2.534 1.00 0.00 O ATOM 500 CB LYS A 31 5.283 -9.673 0.154 1.00 0.00 C ATOM 501 CG LYS A 31 5.574 -10.192 1.552 1.00 0.00 C ATOM 502 CD LYS A 31 4.405 -9.908 2.477 1.00 0.00 C ATOM 503 CE LYS A 31 4.656 -10.384 3.890 1.00 0.00 C ATOM 504 NZ LYS A 31 3.481 -10.131 4.750 1.00 0.00 N ATOM 0 H LYS A 31 5.159 -11.766 -1.551 1.00 0.00 H new ATOM 0 HA LYS A 31 3.284 -10.376 0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.164 -9.828 -0.469 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.115 -8.597 0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.765 -11.265 1.516 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.476 -9.721 1.941 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.207 -8.836 2.488 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.511 -10.394 2.087 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.884 -11.450 3.884 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.528 -9.874 4.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.678 -10.466 5.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.280 -9.111 4.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.656 -10.638 4.369 1.00 0.00 H new ATOM 518 N LEU A 32 2.295 -9.349 -1.767 1.00 0.00 N ATOM 519 CA LEU A 32 1.708 -8.537 -2.791 1.00 0.00 C ATOM 520 C LEU A 32 1.838 -7.106 -2.312 1.00 0.00 C ATOM 521 O LEU A 32 1.158 -6.677 -1.379 1.00 0.00 O ATOM 522 CB LEU A 32 0.227 -8.973 -3.038 1.00 0.00 C ATOM 523 CG LEU A 32 -0.581 -8.302 -4.196 1.00 0.00 C ATOM 524 CD1 LEU A 32 -0.969 -6.857 -3.894 1.00 0.00 C ATOM 525 CD2 LEU A 32 0.193 -8.375 -5.503 1.00 0.00 C ATOM 0 H LEU A 32 1.624 -9.772 -1.125 1.00 0.00 H new ATOM 0 HA LEU A 32 2.206 -8.646 -3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.227 -10.048 -3.218 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.324 -8.804 -2.113 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.509 -8.866 -4.291 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.527 -6.447 -4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.589 -6.826 -2.998 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.068 -6.265 -3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.387 -7.903 -6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.145 -7.856 -5.391 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.376 -9.418 -5.760 1.00 0.00 H new ATOM 537 N ILE A 33 2.736 -6.390 -2.911 1.00 0.00 N ATOM 538 CA ILE A 33 3.035 -5.070 -2.468 1.00 0.00 C ATOM 539 C ILE A 33 2.618 -4.025 -3.447 1.00 0.00 C ATOM 540 O ILE A 33 3.093 -3.979 -4.590 1.00 0.00 O ATOM 541 CB ILE A 33 4.530 -4.912 -2.054 1.00 0.00 C ATOM 542 CG1 ILE A 33 4.801 -5.671 -0.749 1.00 0.00 C ATOM 543 CG2 ILE A 33 4.956 -3.445 -1.924 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.955 -5.193 0.421 1.00 0.00 C ATOM 0 H ILE A 33 3.278 -6.703 -3.716 1.00 0.00 H new ATOM 0 HA ILE A 33 2.436 -4.910 -1.572 1.00 0.00 H new ATOM 0 HB ILE A 33 5.132 -5.343 -2.854 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.615 -6.733 -0.911 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.855 -5.568 -0.491 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.005 -3.395 -1.634 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.820 -2.940 -2.880 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.346 -2.955 -1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.201 -5.775 1.309 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.158 -4.139 0.610 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.899 -5.322 0.183 1.00 0.00 H new ATOM 556 N LEU A 34 1.681 -3.243 -3.008 1.00 0.00 N ATOM 557 CA LEU A 34 1.228 -2.077 -3.686 1.00 0.00 C ATOM 558 C LEU A 34 1.135 -0.959 -2.658 1.00 0.00 C ATOM 559 O LEU A 34 0.069 -0.631 -2.155 1.00 0.00 O ATOM 560 CB LEU A 34 -0.106 -2.325 -4.408 1.00 0.00 C ATOM 561 CG LEU A 34 -0.065 -3.251 -5.633 1.00 0.00 C ATOM 562 CD1 LEU A 34 -1.464 -3.470 -6.185 1.00 0.00 C ATOM 563 CD2 LEU A 34 0.839 -2.680 -6.716 1.00 0.00 C ATOM 0 H LEU A 34 1.192 -3.411 -2.129 1.00 0.00 H new ATOM 0 HA LEU A 34 1.930 -1.794 -4.470 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.810 -2.743 -3.688 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.507 -1.362 -4.723 1.00 0.00 H new ATOM 0 HG LEU A 34 0.341 -4.211 -5.314 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.414 -4.128 -7.052 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.090 -3.926 -5.418 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.892 -2.512 -6.481 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.851 -3.354 -7.573 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.463 -1.705 -7.027 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.851 -2.571 -6.325 1.00 0.00 H new ATOM 575 N GLN A 35 2.291 -0.489 -2.260 1.00 0.00 N ATOM 576 CA GLN A 35 2.432 0.543 -1.251 1.00 0.00 C ATOM 577 C GLN A 35 2.979 1.791 -1.900 1.00 0.00 C ATOM 578 O GLN A 35 4.136 1.815 -2.319 1.00 0.00 O ATOM 579 CB GLN A 35 3.411 0.085 -0.174 1.00 0.00 C ATOM 580 CG GLN A 35 3.011 -1.181 0.546 1.00 0.00 C ATOM 581 CD GLN A 35 4.087 -1.709 1.481 1.00 0.00 C ATOM 582 OE1 GLN A 35 5.336 -1.495 1.142 1.00 0.00 O flip ATOM 583 NE2 GLN A 35 3.789 -2.331 2.497 1.00 0.00 N flip ATOM 0 H GLN A 35 3.182 -0.817 -2.633 1.00 0.00 H new ATOM 0 HA GLN A 35 1.459 0.741 -0.801 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.388 -0.067 -0.632 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.523 0.884 0.559 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.103 -0.993 1.119 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.771 -1.948 -0.190 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.808 -2.481 2.734 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.522 -2.698 3.104 1.00 0.00 H new ATOM 592 N GLY A 36 2.174 2.799 -2.008 1.00 0.00 N ATOM 593 CA GLY A 36 2.626 4.003 -2.633 1.00 0.00 C ATOM 594 C GLY A 36 2.036 5.230 -2.011 1.00 0.00 C ATOM 595 O GLY A 36 1.637 5.215 -0.846 1.00 0.00 O ATOM 0 H GLY A 36 1.210 2.815 -1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.713 4.055 -2.570 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.369 3.977 -3.692 1.00 0.00 H new ATOM 599 N CYS A 37 1.958 6.277 -2.784 1.00 0.00 N ATOM 600 CA CYS A 37 1.330 7.500 -2.368 1.00 0.00 C ATOM 601 C CYS A 37 0.303 7.875 -3.406 1.00 0.00 C ATOM 602 O CYS A 37 0.560 7.769 -4.607 1.00 0.00 O ATOM 603 CB CYS A 37 2.341 8.630 -2.137 1.00 0.00 C ATOM 604 SG CYS A 37 3.499 8.328 -0.763 1.00 0.00 S ATOM 0 H CYS A 37 2.333 6.305 -3.732 1.00 0.00 H new ATOM 0 HA CYS A 37 0.846 7.344 -1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.913 8.783 -3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.797 9.554 -1.942 1.00 0.00 H new ATOM 609 N SER A 38 -0.846 8.279 -2.959 1.00 0.00 N ATOM 610 CA SER A 38 -1.942 8.526 -3.834 1.00 0.00 C ATOM 611 C SER A 38 -2.450 9.953 -3.708 1.00 0.00 C ATOM 612 O SER A 38 -2.442 10.556 -2.613 1.00 0.00 O ATOM 613 CB SER A 38 -3.056 7.510 -3.556 1.00 0.00 C ATOM 614 OG SER A 38 -4.152 7.690 -4.413 1.00 0.00 O ATOM 0 H SER A 38 -1.047 8.446 -1.973 1.00 0.00 H new ATOM 0 HA SER A 38 -1.601 8.406 -4.862 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.664 6.500 -3.674 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.385 7.605 -2.521 1.00 0.00 H new ATOM 0 HG SER A 38 -4.841 7.024 -4.207 1.00 0.00 H new ATOM 620 N SER A 39 -2.861 10.487 -4.826 1.00 0.00 N ATOM 621 CA SER A 39 -3.396 11.811 -4.919 1.00 0.00 C ATOM 622 C SER A 39 -4.900 11.784 -4.618 1.00 0.00 C ATOM 623 O SER A 39 -5.469 12.752 -4.096 1.00 0.00 O ATOM 624 CB SER A 39 -3.131 12.340 -6.326 1.00 0.00 C ATOM 625 OG SER A 39 -1.752 12.199 -6.659 1.00 0.00 O ATOM 0 H SER A 39 -2.831 9.997 -5.720 1.00 0.00 H new ATOM 0 HA SER A 39 -2.919 12.468 -4.191 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.743 11.797 -7.047 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.421 13.389 -6.388 1.00 0.00 H new ATOM 0 HG SER A 39 -1.205 12.355 -5.861 1.00 0.00 H new ATOM 631 N SER A 40 -5.524 10.675 -4.942 1.00 0.00 N ATOM 632 CA SER A 40 -6.928 10.457 -4.714 1.00 0.00 C ATOM 633 C SER A 40 -7.081 8.995 -4.299 1.00 0.00 C ATOM 634 O SER A 40 -6.981 8.093 -5.129 1.00 0.00 O ATOM 635 CB SER A 40 -7.694 10.764 -6.007 1.00 0.00 C ATOM 636 OG SER A 40 -7.383 12.093 -6.469 1.00 0.00 O ATOM 0 H SER A 40 -5.056 9.883 -5.382 1.00 0.00 H new ATOM 0 HA SER A 40 -7.330 11.104 -3.934 1.00 0.00 H new ATOM 0 HB2 SER A 40 -7.433 10.035 -6.774 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.766 10.674 -5.833 1.00 0.00 H new ATOM 0 HG SER A 40 -7.877 12.276 -7.295 1.00 0.00 H new ATOM 642 N CYS A 41 -7.294 8.764 -3.029 1.00 0.00 N ATOM 643 CA CYS A 41 -7.191 7.423 -2.501 1.00 0.00 C ATOM 644 C CYS A 41 -8.527 6.928 -1.960 1.00 0.00 C ATOM 645 O CYS A 41 -9.254 7.667 -1.271 1.00 0.00 O ATOM 646 CB CYS A 41 -6.126 7.419 -1.405 1.00 0.00 C ATOM 647 SG CYS A 41 -5.510 5.783 -0.896 1.00 0.00 S ATOM 0 H CYS A 41 -7.538 9.479 -2.344 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.906 6.742 -3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.279 8.014 -1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.534 7.921 -0.528 1.00 0.00 H new ATOM 652 N SER A 42 -8.847 5.690 -2.267 1.00 0.00 N ATOM 653 CA SER A 42 -10.065 5.078 -1.821 1.00 0.00 C ATOM 654 C SER A 42 -9.822 4.253 -0.561 1.00 0.00 C ATOM 655 O SER A 42 -9.206 3.170 -0.605 1.00 0.00 O ATOM 656 CB SER A 42 -10.666 4.231 -2.938 1.00 0.00 C ATOM 657 OG SER A 42 -10.955 5.050 -4.076 1.00 0.00 O ATOM 0 H SER A 42 -8.261 5.081 -2.838 1.00 0.00 H new ATOM 0 HA SER A 42 -10.782 5.859 -1.567 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.972 3.439 -3.218 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.578 3.747 -2.588 1.00 0.00 H new ATOM 0 HG SER A 42 -11.339 4.497 -4.788 1.00 0.00 H new ATOM 663 N GLU A 43 -10.269 4.794 0.551 1.00 0.00 N ATOM 664 CA GLU A 43 -10.131 4.184 1.854 1.00 0.00 C ATOM 665 C GLU A 43 -10.952 2.911 1.937 1.00 0.00 C ATOM 666 O GLU A 43 -12.186 2.947 2.018 1.00 0.00 O ATOM 667 CB GLU A 43 -10.566 5.183 2.914 1.00 0.00 C ATOM 668 CG GLU A 43 -9.683 6.410 2.953 1.00 0.00 C ATOM 669 CD GLU A 43 -10.254 7.518 3.778 1.00 0.00 C ATOM 670 OE1 GLU A 43 -10.989 8.350 3.223 1.00 0.00 O ATOM 671 OE2 GLU A 43 -9.974 7.581 4.995 1.00 0.00 O ATOM 0 H GLU A 43 -10.751 5.693 0.574 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.089 3.913 2.023 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.595 5.486 2.722 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.553 4.699 3.891 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.706 6.135 3.351 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.523 6.768 1.936 1.00 0.00 H new ATOM 678 N THR A 44 -10.281 1.804 1.880 1.00 0.00 N ATOM 679 CA THR A 44 -10.904 0.506 1.910 1.00 0.00 C ATOM 680 C THR A 44 -10.093 -0.407 2.813 1.00 0.00 C ATOM 681 O THR A 44 -9.053 0.009 3.322 1.00 0.00 O ATOM 682 CB THR A 44 -10.992 -0.092 0.474 1.00 0.00 C ATOM 683 OG1 THR A 44 -9.737 0.086 -0.206 1.00 0.00 O ATOM 684 CG2 THR A 44 -12.098 0.560 -0.339 1.00 0.00 C ATOM 0 H THR A 44 -9.264 1.770 1.810 1.00 0.00 H new ATOM 0 HA THR A 44 -11.918 0.599 2.298 1.00 0.00 H new ATOM 0 HB THR A 44 -11.220 -1.153 0.572 1.00 0.00 H new ATOM 0 HG1 THR A 44 -9.619 1.032 -0.433 1.00 0.00 H new ATOM 0 HG21 THR A 44 -12.128 0.116 -1.334 1.00 0.00 H new ATOM 0 HG22 THR A 44 -13.056 0.403 0.157 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.905 1.629 -0.424 1.00 0.00 H new ATOM 692 N GLU A 45 -10.560 -1.611 3.047 1.00 0.00 N ATOM 693 CA GLU A 45 -9.798 -2.564 3.829 1.00 0.00 C ATOM 694 C GLU A 45 -8.645 -3.068 2.976 1.00 0.00 C ATOM 695 O GLU A 45 -7.525 -3.311 3.464 1.00 0.00 O ATOM 696 CB GLU A 45 -10.699 -3.715 4.275 1.00 0.00 C ATOM 697 CG GLU A 45 -10.012 -4.750 5.139 1.00 0.00 C ATOM 698 CD GLU A 45 -9.403 -4.157 6.379 1.00 0.00 C ATOM 699 OE1 GLU A 45 -10.142 -3.590 7.200 1.00 0.00 O ATOM 700 OE2 GLU A 45 -8.175 -4.277 6.576 1.00 0.00 O ATOM 0 H GLU A 45 -11.459 -1.955 2.710 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.402 -2.090 4.727 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.546 -3.305 4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.102 -4.208 3.390 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.733 -5.516 5.424 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.234 -5.245 4.558 1.00 0.00 H new ATOM 707 N ASN A 46 -8.937 -3.216 1.699 1.00 0.00 N ATOM 708 CA ASN A 46 -7.953 -3.592 0.711 1.00 0.00 C ATOM 709 C ASN A 46 -6.887 -2.513 0.599 1.00 0.00 C ATOM 710 O ASN A 46 -5.709 -2.757 0.865 1.00 0.00 O ATOM 711 CB ASN A 46 -8.615 -3.809 -0.658 1.00 0.00 C ATOM 712 CG ASN A 46 -7.610 -4.125 -1.754 1.00 0.00 C ATOM 713 OD1 ASN A 46 -6.574 -4.705 -1.501 1.00 0.00 O ATOM 714 ND2 ASN A 46 -7.901 -3.727 -2.967 1.00 0.00 N ATOM 0 H ASN A 46 -9.873 -3.077 1.318 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.489 -4.526 1.028 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.334 -4.625 -0.584 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.175 -2.915 -0.932 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -7.249 -3.902 -3.731 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.780 -3.242 -3.148 1.00 0.00 H new ATOM 721 N ASN A 47 -7.298 -1.331 0.252 1.00 0.00 N ATOM 722 CA ASN A 47 -6.387 -0.248 0.072 1.00 0.00 C ATOM 723 C ASN A 47 -6.499 0.726 1.220 1.00 0.00 C ATOM 724 O ASN A 47 -7.479 1.480 1.334 1.00 0.00 O ATOM 725 CB ASN A 47 -6.619 0.418 -1.281 1.00 0.00 C ATOM 726 CG ASN A 47 -5.738 1.608 -1.513 1.00 0.00 C ATOM 727 OD1 ASN A 47 -4.621 1.484 -2.003 1.00 0.00 O ATOM 728 ND2 ASN A 47 -6.237 2.762 -1.201 1.00 0.00 N ATOM 0 H ASN A 47 -8.276 -1.093 0.086 1.00 0.00 H new ATOM 0 HA ASN A 47 -5.366 -0.629 0.072 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.448 -0.312 -2.072 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.662 0.727 -1.352 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.696 3.612 -1.361 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.171 2.821 -0.795 1.00 0.00 H new ATOM 735 N LYS A 48 -5.519 0.672 2.078 1.00 0.00 N ATOM 736 CA LYS A 48 -5.457 1.490 3.263 1.00 0.00 C ATOM 737 C LYS A 48 -4.823 2.830 2.941 1.00 0.00 C ATOM 738 O LYS A 48 -3.661 2.885 2.546 1.00 0.00 O ATOM 739 CB LYS A 48 -4.627 0.780 4.346 1.00 0.00 C ATOM 740 CG LYS A 48 -4.482 1.576 5.644 1.00 0.00 C ATOM 741 CD LYS A 48 -3.613 0.859 6.680 1.00 0.00 C ATOM 742 CE LYS A 48 -2.167 0.697 6.213 1.00 0.00 C ATOM 743 NZ LYS A 48 -1.327 0.040 7.238 1.00 0.00 N ATOM 0 H LYS A 48 -4.722 0.045 1.973 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.471 1.652 3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.090 -0.181 4.571 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.634 0.570 3.948 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.047 2.550 5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.470 1.757 6.067 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.630 1.419 7.615 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -4.037 -0.123 6.889 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.146 0.110 5.295 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.750 1.676 5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.354 -0.051 6.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.327 0.613 8.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.709 -0.904 7.447 1.00 0.00 H new ATOM 757 N CYS A 49 -5.574 3.880 3.096 1.00 0.00 N ATOM 758 CA CYS A 49 -5.074 5.216 2.879 1.00 0.00 C ATOM 759 C CYS A 49 -4.854 5.878 4.230 1.00 0.00 C ATOM 760 O CYS A 49 -5.711 5.785 5.128 1.00 0.00 O ATOM 761 CB CYS A 49 -6.083 6.045 2.089 1.00 0.00 C ATOM 762 SG CYS A 49 -6.746 5.226 0.610 1.00 0.00 S ATOM 0 H CYS A 49 -6.554 3.840 3.377 1.00 0.00 H new ATOM 0 HA CYS A 49 -4.142 5.159 2.316 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.913 6.305 2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.609 6.979 1.789 1.00 0.00 H new ATOM 767 N CYS A 50 -3.726 6.482 4.401 1.00 0.00 N ATOM 768 CA CYS A 50 -3.412 7.201 5.608 1.00 0.00 C ATOM 769 C CYS A 50 -2.676 8.479 5.239 1.00 0.00 C ATOM 770 O CYS A 50 -2.087 8.558 4.158 1.00 0.00 O ATOM 771 CB CYS A 50 -2.566 6.316 6.526 1.00 0.00 C ATOM 772 SG CYS A 50 -1.086 5.616 5.725 1.00 0.00 S ATOM 0 H CYS A 50 -2.982 6.495 3.703 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.324 7.465 6.144 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.255 6.901 7.392 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.185 5.500 6.898 1.00 0.00 H new ATOM 777 N SER A 51 -2.728 9.481 6.083 1.00 0.00 N ATOM 778 CA SER A 51 -2.031 10.705 5.804 1.00 0.00 C ATOM 779 C SER A 51 -1.119 11.109 6.954 1.00 0.00 C ATOM 780 O SER A 51 -1.456 11.959 7.785 1.00 0.00 O ATOM 781 CB SER A 51 -2.997 11.829 5.394 1.00 0.00 C ATOM 782 OG SER A 51 -4.060 11.986 6.332 1.00 0.00 O ATOM 0 H SER A 51 -3.244 9.470 6.963 1.00 0.00 H new ATOM 0 HA SER A 51 -1.384 10.524 4.945 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.447 12.766 5.308 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.411 11.611 4.410 1.00 0.00 H new ATOM 0 HG SER A 51 -3.691 12.047 7.238 1.00 0.00 H new ATOM 788 N THR A 52 -0.047 10.390 7.090 1.00 0.00 N ATOM 789 CA THR A 52 0.972 10.689 8.055 1.00 0.00 C ATOM 790 C THR A 52 2.277 10.206 7.448 1.00 0.00 C ATOM 791 O THR A 52 2.268 9.260 6.651 1.00 0.00 O ATOM 792 CB THR A 52 0.719 9.957 9.391 1.00 0.00 C ATOM 793 OG1 THR A 52 -0.681 10.033 9.731 1.00 0.00 O ATOM 794 CG2 THR A 52 1.517 10.601 10.522 1.00 0.00 C ATOM 0 H THR A 52 0.150 9.564 6.525 1.00 0.00 H new ATOM 0 HA THR A 52 0.987 11.756 8.276 1.00 0.00 H new ATOM 0 HB THR A 52 1.030 8.919 9.269 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.838 9.566 10.578 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.323 10.069 11.453 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.581 10.551 10.291 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.218 11.643 10.631 1.00 0.00 H new ATOM 802 N ASP A 53 3.358 10.818 7.795 1.00 0.00 N ATOM 803 CA ASP A 53 4.637 10.455 7.227 1.00 0.00 C ATOM 804 C ASP A 53 5.031 9.071 7.673 1.00 0.00 C ATOM 805 O ASP A 53 5.015 8.771 8.867 1.00 0.00 O ATOM 806 CB ASP A 53 5.737 11.476 7.568 1.00 0.00 C ATOM 807 CG ASP A 53 5.548 12.823 6.887 1.00 0.00 C ATOM 808 OD1 ASP A 53 6.003 12.989 5.745 1.00 0.00 O ATOM 809 OD2 ASP A 53 4.974 13.752 7.502 1.00 0.00 O ATOM 0 H ASP A 53 3.394 11.579 8.473 1.00 0.00 H new ATOM 0 HA ASP A 53 4.528 10.460 6.142 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.762 11.624 8.648 1.00 0.00 H new ATOM 0 HB3 ASP A 53 6.705 11.065 7.280 1.00 0.00 H new ATOM 814 N ARG A 54 5.327 8.226 6.689 1.00 0.00 N ATOM 815 CA ARG A 54 5.745 6.825 6.862 1.00 0.00 C ATOM 816 C ARG A 54 4.608 5.926 7.362 1.00 0.00 C ATOM 817 O ARG A 54 4.867 4.819 7.821 1.00 0.00 O ATOM 818 CB ARG A 54 6.948 6.691 7.816 1.00 0.00 C ATOM 819 CG ARG A 54 8.180 7.481 7.432 1.00 0.00 C ATOM 820 CD ARG A 54 9.301 7.256 8.438 1.00 0.00 C ATOM 821 NE ARG A 54 9.828 5.871 8.410 1.00 0.00 N ATOM 822 CZ ARG A 54 10.071 5.107 9.496 1.00 0.00 C ATOM 823 NH1 ARG A 54 9.647 5.487 10.694 1.00 0.00 N ATOM 824 NH2 ARG A 54 10.712 3.948 9.365 1.00 0.00 N ATOM 0 H ARG A 54 5.283 8.503 5.708 1.00 0.00 H new ATOM 0 HA ARG A 54 6.039 6.490 5.867 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.635 7.003 8.812 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.220 5.638 7.882 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.513 7.184 6.437 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.937 8.542 7.383 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.113 7.953 8.232 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.935 7.480 9.440 1.00 0.00 H new ATOM 0 HE ARG A 54 10.023 5.462 7.496 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.133 6.362 10.799 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.835 4.904 11.510 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.020 3.637 8.444 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.895 3.371 10.186 1.00 0.00 H new ATOM 838 N CYS A 55 3.361 6.354 7.219 1.00 0.00 N ATOM 839 CA CYS A 55 2.237 5.568 7.760 1.00 0.00 C ATOM 840 C CYS A 55 1.983 4.260 6.993 1.00 0.00 C ATOM 841 O CYS A 55 1.392 3.328 7.533 1.00 0.00 O ATOM 842 CB CYS A 55 0.958 6.391 7.807 1.00 0.00 C ATOM 843 SG CYS A 55 0.370 6.947 6.177 1.00 0.00 S ATOM 0 H CYS A 55 3.095 7.218 6.747 1.00 0.00 H new ATOM 0 HA CYS A 55 2.532 5.297 8.774 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.175 5.799 8.281 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.124 7.264 8.438 1.00 0.00 H new ATOM 848 N ASN A 56 2.459 4.170 5.764 1.00 0.00 N ATOM 849 CA ASN A 56 2.219 2.982 4.925 1.00 0.00 C ATOM 850 C ASN A 56 3.326 1.934 5.133 1.00 0.00 C ATOM 851 O ASN A 56 3.676 1.170 4.221 1.00 0.00 O ATOM 852 CB ASN A 56 2.101 3.376 3.436 1.00 0.00 C ATOM 853 CG ASN A 56 3.406 3.819 2.782 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.319 4.374 3.431 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.494 3.605 1.495 1.00 0.00 N ATOM 0 H ASN A 56 3.015 4.898 5.314 1.00 0.00 H new ATOM 0 HA ASN A 56 1.272 2.536 5.230 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.704 2.526 2.881 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.374 4.183 3.346 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.329 3.894 0.986 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.727 3.149 1.000 1.00 0.00 H new ATOM 862 N LYS A 57 3.815 1.881 6.352 1.00 0.00 N ATOM 863 CA LYS A 57 4.872 0.977 6.754 1.00 0.00 C ATOM 864 C LYS A 57 4.370 -0.460 6.769 1.00 0.00 C ATOM 865 O LYS A 57 3.371 -0.741 7.456 1.00 0.00 O ATOM 866 CB LYS A 57 5.476 1.389 8.117 1.00 0.00 C ATOM 867 CG LYS A 57 4.461 1.539 9.240 1.00 0.00 C ATOM 868 CD LYS A 57 5.105 1.948 10.563 1.00 0.00 C ATOM 869 CE LYS A 57 5.742 3.334 10.492 1.00 0.00 C ATOM 870 NZ LYS A 57 6.245 3.781 11.805 1.00 0.00 N ATOM 871 OXT LYS A 57 4.974 -1.321 6.088 1.00 0.00 O ATOM 0 H LYS A 57 3.482 2.478 7.109 1.00 0.00 H new ATOM 0 HA LYS A 57 5.674 1.041 6.019 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.216 0.645 8.411 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.005 2.334 7.994 1.00 0.00 H new ATOM 0 HG2 LYS A 57 3.718 2.284 8.956 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.931 0.596 9.374 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.351 1.937 11.350 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.864 1.215 10.837 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.563 3.319 9.776 1.00 0.00 H new ATOM 0 HE3 LYS A 57 5.009 4.051 10.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.669 4.726 11.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.458 3.821 12.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.963 3.112 12.148 1.00 0.00 H new TER 885 LYS A 57