USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 473 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 4 ASN : amide:sc= -8.48! K(o=-11!,f=-3.4) USER MOD Set 1.2: A 60 ASN : amide:sc= -2.99 X(o=-11,f=-12!) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -156:sc= -1.18 (180deg=-2.43!) USER MOD Single : A 5 GLN : amide:sc= -0.0975 X(o=-0.098,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -120:sc= -0.249 (180deg=-2.27!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0109 USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= -0.0756 (180deg=-0.473) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.682 K(o=-0.68,f=-4.2!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -129:sc= 0.493 (180deg=0.0843) USER MOD Single : A 24 MET CE :methyl -166:sc= -1.5 (180deg=-2.36!) USER MOD Single : A 25 THR OG1 : rot 160:sc= -0.916 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -162:sc= -2.51 (180deg=-3.71!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -19:sc= 0.696 USER MOD Single : A 50 LYS NZ :NH3+ -178:sc= -0.458 (180deg=-0.499) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl -169:sc= -0.233 (180deg=-0.316) USER MOD Single : A 55 ASN : amide:sc= -0.0891 K(o=-0.089,f=-2.8!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.153 USER MOD Single : A 58 LYS NZ :NH3+ 159:sc= -0.14 (180deg=-0.755) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -6.618 -13.637 -2.008 1.00 0.00 N ATOM 2 CA LEU A 1 -5.943 -12.360 -2.368 1.00 0.00 C ATOM 3 C LEU A 1 -5.532 -11.721 -1.036 1.00 0.00 C ATOM 4 O LEU A 1 -6.375 -11.388 -0.228 1.00 0.00 O ATOM 5 CB LEU A 1 -6.934 -11.449 -3.127 1.00 0.00 C ATOM 6 CG LEU A 1 -6.244 -10.327 -3.948 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.301 -9.457 -3.101 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.495 -10.923 -5.148 1.00 0.00 C ATOM 0 H1 LEU A 1 -6.924 -14.124 -2.874 1.00 0.00 H new ATOM 0 H2 LEU A 1 -5.955 -14.244 -1.485 1.00 0.00 H new ATOM 0 H3 LEU A 1 -7.447 -13.436 -1.413 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.080 -12.515 -3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.536 -12.061 -3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -7.618 -10.995 -2.411 1.00 0.00 H new ATOM 0 HG LEU A 1 -7.036 -9.670 -4.307 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.849 -8.691 -3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.867 -8.981 -2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.518 -10.082 -2.671 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.017 -10.122 -5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.736 -11.620 -4.793 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.200 -11.450 -5.791 1.00 0.00 H new ATOM 22 N LYS A 2 -4.250 -11.565 -0.837 1.00 0.00 N ATOM 23 CA LYS A 2 -3.769 -10.953 0.429 1.00 0.00 C ATOM 24 C LYS A 2 -2.646 -10.001 0.061 1.00 0.00 C ATOM 25 O LYS A 2 -2.259 -9.971 -1.086 1.00 0.00 O ATOM 26 CB LYS A 2 -3.268 -12.065 1.335 1.00 0.00 C ATOM 27 CG LYS A 2 -2.217 -12.901 0.570 1.00 0.00 C ATOM 28 CD LYS A 2 -1.624 -14.005 1.467 1.00 0.00 C ATOM 29 CE LYS A 2 -2.519 -15.262 1.519 1.00 0.00 C ATOM 30 NZ LYS A 2 -3.872 -14.968 2.071 1.00 0.00 N ATOM 0 H LYS A 2 -3.520 -11.835 -1.496 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.555 -10.409 0.953 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.829 -11.645 2.240 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.098 -12.698 1.648 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.677 -13.351 -0.310 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.419 -12.250 0.214 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.637 -14.280 1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.489 -13.616 2.476 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.620 -15.676 0.516 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.037 -16.024 2.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.283 -15.839 2.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.793 -14.253 2.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.486 -14.607 1.313 1.00 0.00 H new ATOM 44 N CYS A 3 -2.147 -9.242 0.997 1.00 0.00 N ATOM 45 CA CYS A 3 -1.042 -8.308 0.643 1.00 0.00 C ATOM 46 C CYS A 3 -0.140 -7.990 1.834 1.00 0.00 C ATOM 47 O CYS A 3 -0.610 -7.735 2.925 1.00 0.00 O ATOM 48 CB CYS A 3 -1.633 -7.014 0.105 1.00 0.00 C ATOM 49 SG CYS A 3 -2.554 -7.062 -1.450 1.00 0.00 S ATOM 0 H CYS A 3 -2.448 -9.226 1.971 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.428 -8.799 -0.112 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.296 -6.610 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.816 -6.303 -0.016 1.00 0.00 H new ATOM 54 N ASN A 4 1.142 -8.013 1.586 1.00 0.00 N ATOM 55 CA ASN A 4 2.124 -7.716 2.671 1.00 0.00 C ATOM 56 C ASN A 4 2.153 -6.216 2.937 1.00 0.00 C ATOM 57 O ASN A 4 1.411 -5.466 2.338 1.00 0.00 O ATOM 58 CB ASN A 4 3.518 -8.148 2.252 1.00 0.00 C ATOM 59 CG ASN A 4 4.043 -7.126 1.238 1.00 0.00 C ATOM 60 OD1 ASN A 4 5.122 -6.587 1.380 1.00 0.00 O ATOM 61 ND2 ASN A 4 3.313 -6.826 0.201 1.00 0.00 N ATOM 0 H ASN A 4 1.553 -8.225 0.677 1.00 0.00 H new ATOM 0 HA ASN A 4 1.822 -8.258 3.567 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.178 -8.200 3.118 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.492 -9.144 1.811 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.650 -6.145 -0.480 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.405 -7.272 0.070 1.00 0.00 H new ATOM 68 N GLN A 5 3.009 -5.815 3.837 1.00 0.00 N ATOM 69 CA GLN A 5 3.092 -4.362 4.133 1.00 0.00 C ATOM 70 C GLN A 5 4.564 -3.928 4.258 1.00 0.00 C ATOM 71 O GLN A 5 5.312 -4.227 3.349 1.00 0.00 O ATOM 72 CB GLN A 5 2.263 -4.088 5.418 1.00 0.00 C ATOM 73 CG GLN A 5 2.732 -4.928 6.571 1.00 0.00 C ATOM 74 CD GLN A 5 1.704 -4.871 7.696 1.00 0.00 C ATOM 75 OE1 GLN A 5 1.496 -3.849 8.317 1.00 0.00 O ATOM 76 NE2 GLN A 5 1.042 -5.958 7.987 1.00 0.00 N ATOM 0 H GLN A 5 3.640 -6.416 4.368 1.00 0.00 H new ATOM 0 HA GLN A 5 2.673 -3.767 3.322 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.339 -3.033 5.682 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.210 -4.293 5.223 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.876 -5.959 6.248 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.697 -4.568 6.928 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.217 -6.817 7.465 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.350 -5.948 8.736 1.00 0.00 H new ATOM 85 N LEU A 6 4.996 -3.268 5.306 1.00 0.00 N ATOM 86 CA LEU A 6 6.435 -2.875 5.328 1.00 0.00 C ATOM 87 C LEU A 6 7.635 -3.739 5.794 1.00 0.00 C ATOM 88 O LEU A 6 8.188 -4.424 4.956 1.00 0.00 O ATOM 89 CB LEU A 6 6.469 -1.483 6.068 1.00 0.00 C ATOM 90 CG LEU A 6 6.060 -1.360 7.575 1.00 0.00 C ATOM 91 CD1 LEU A 6 6.382 0.072 8.007 1.00 0.00 C ATOM 92 CD2 LEU A 6 4.559 -1.565 7.829 1.00 0.00 C ATOM 0 H LEU A 6 4.439 -2.994 6.115 1.00 0.00 H new ATOM 0 HA LEU A 6 6.672 -2.962 4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.486 -1.100 5.981 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.825 -0.807 5.506 1.00 0.00 H new ATOM 0 HG LEU A 6 6.599 -2.132 8.124 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.113 0.205 9.055 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.448 0.259 7.880 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.815 0.773 7.395 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.353 -1.465 8.895 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.991 -0.816 7.278 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.266 -2.560 7.495 1.00 0.00 H new ATOM 104 N ILE A 7 8.053 -3.751 7.033 1.00 0.00 N ATOM 105 CA ILE A 7 9.236 -4.611 7.367 1.00 0.00 C ATOM 106 C ILE A 7 9.019 -6.143 7.557 1.00 0.00 C ATOM 107 O ILE A 7 9.245 -6.794 6.556 1.00 0.00 O ATOM 108 CB ILE A 7 9.910 -3.938 8.616 1.00 0.00 C ATOM 109 CG1 ILE A 7 8.876 -3.162 9.474 1.00 0.00 C ATOM 110 CG2 ILE A 7 10.922 -2.923 8.070 1.00 0.00 C ATOM 111 CD1 ILE A 7 9.461 -2.802 10.840 1.00 0.00 C ATOM 0 H ILE A 7 7.647 -3.224 7.806 1.00 0.00 H new ATOM 0 HA ILE A 7 9.872 -4.635 6.482 1.00 0.00 H new ATOM 0 HB ILE A 7 10.366 -4.705 9.242 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.573 -2.254 8.953 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.979 -3.768 9.606 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.421 -2.424 8.901 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.662 -3.440 7.459 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.403 -2.183 7.462 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.717 -2.259 11.423 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.740 -3.714 11.368 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.343 -2.177 10.705 1.00 0.00 H new ATOM 123 N PRO A 8 8.641 -6.751 8.670 1.00 0.00 N ATOM 124 CA PRO A 8 8.463 -8.239 8.721 1.00 0.00 C ATOM 125 C PRO A 8 7.603 -8.812 7.572 1.00 0.00 C ATOM 126 O PRO A 8 7.063 -8.083 6.769 1.00 0.00 O ATOM 127 CB PRO A 8 7.832 -8.505 10.079 1.00 0.00 C ATOM 128 CG PRO A 8 8.393 -7.379 10.939 1.00 0.00 C ATOM 129 CD PRO A 8 8.348 -6.161 10.010 1.00 0.00 C ATOM 0 HA PRO A 8 9.422 -8.741 8.591 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.743 -8.474 10.032 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.107 -9.486 10.467 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.793 -7.222 11.836 1.00 0.00 H new ATOM 0 HG3 PRO A 8 9.409 -7.594 11.269 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.374 -5.672 10.032 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.087 -5.411 10.291 1.00 0.00 H new ATOM 137 N PRO A 9 7.495 -10.113 7.498 1.00 0.00 N ATOM 138 CA PRO A 9 6.690 -10.783 6.447 1.00 0.00 C ATOM 139 C PRO A 9 5.199 -10.448 6.588 1.00 0.00 C ATOM 140 O PRO A 9 4.423 -10.827 5.735 1.00 0.00 O ATOM 141 CB PRO A 9 6.928 -12.271 6.630 1.00 0.00 C ATOM 142 CG PRO A 9 8.231 -12.329 7.466 1.00 0.00 C ATOM 143 CD PRO A 9 8.141 -11.102 8.395 1.00 0.00 C ATOM 0 HA PRO A 9 6.984 -10.448 5.452 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.097 -12.750 7.148 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.042 -12.780 5.673 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.297 -13.256 8.036 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.115 -12.282 6.830 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.545 -11.302 9.285 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.122 -10.770 8.736 1.00 0.00 H new ATOM 151 N PHE A 10 4.830 -9.753 7.636 1.00 0.00 N ATOM 152 CA PHE A 10 3.387 -9.422 7.813 1.00 0.00 C ATOM 153 C PHE A 10 2.576 -8.953 6.605 1.00 0.00 C ATOM 154 O PHE A 10 2.982 -8.177 5.761 1.00 0.00 O ATOM 155 CB PHE A 10 3.238 -8.376 8.953 1.00 0.00 C ATOM 156 CG PHE A 10 4.085 -7.120 8.809 1.00 0.00 C ATOM 157 CD1 PHE A 10 4.828 -6.853 7.688 1.00 0.00 C ATOM 158 CD2 PHE A 10 4.099 -6.224 9.856 1.00 0.00 C ATOM 159 CE1 PHE A 10 5.581 -5.708 7.606 1.00 0.00 C ATOM 160 CE2 PHE A 10 4.850 -5.073 9.781 1.00 0.00 C ATOM 161 CZ PHE A 10 5.589 -4.819 8.653 1.00 0.00 C ATOM 0 H PHE A 10 5.455 -9.407 8.364 1.00 0.00 H new ATOM 0 HA PHE A 10 2.949 -10.394 8.038 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.191 -8.081 9.016 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.491 -8.857 9.898 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.821 -7.549 6.863 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.516 -6.427 10.742 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.166 -5.507 6.720 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.858 -4.374 10.605 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.179 -3.917 8.588 1.00 0.00 H new ATOM 171 N TRP A 11 1.397 -9.511 6.596 1.00 0.00 N ATOM 172 CA TRP A 11 0.406 -9.240 5.535 1.00 0.00 C ATOM 173 C TRP A 11 -1.013 -9.299 6.096 1.00 0.00 C ATOM 174 O TRP A 11 -1.212 -9.433 7.288 1.00 0.00 O ATOM 175 CB TRP A 11 0.643 -10.294 4.482 1.00 0.00 C ATOM 176 CG TRP A 11 0.469 -11.667 5.135 1.00 0.00 C ATOM 177 CD1 TRP A 11 1.441 -12.331 5.812 1.00 0.00 C ATOM 178 CD2 TRP A 11 -0.648 -12.414 5.145 1.00 0.00 C ATOM 179 NE1 TRP A 11 0.842 -13.442 6.187 1.00 0.00 N ATOM 180 CE2 TRP A 11 -0.429 -13.588 5.832 1.00 0.00 C ATOM 181 CE3 TRP A 11 -1.875 -12.153 4.590 1.00 0.00 C ATOM 182 CZ2 TRP A 11 -1.458 -14.502 5.962 1.00 0.00 C ATOM 183 CZ3 TRP A 11 -2.900 -13.059 4.717 1.00 0.00 C ATOM 184 CH2 TRP A 11 -2.695 -14.236 5.402 1.00 0.00 C ATOM 0 H TRP A 11 1.076 -10.166 7.309 1.00 0.00 H new ATOM 0 HA TRP A 11 0.516 -8.241 5.114 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.060 -10.173 3.658 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.645 -10.196 4.064 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.459 -12.022 5.998 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.332 -14.157 6.725 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.036 -11.231 4.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.296 -15.424 6.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.865 -12.848 4.280 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.499 -14.950 5.502 1.00 0.00 H new ATOM 195 N LYS A 12 -1.962 -9.196 5.208 1.00 0.00 N ATOM 196 CA LYS A 12 -3.392 -9.242 5.625 1.00 0.00 C ATOM 197 C LYS A 12 -4.261 -9.759 4.483 1.00 0.00 C ATOM 198 O LYS A 12 -3.909 -9.649 3.327 1.00 0.00 O ATOM 199 CB LYS A 12 -3.868 -7.849 6.007 1.00 0.00 C ATOM 200 CG LYS A 12 -3.608 -6.896 4.822 1.00 0.00 C ATOM 201 CD LYS A 12 -4.061 -5.467 5.155 1.00 0.00 C ATOM 202 CE LYS A 12 -5.571 -5.439 5.414 1.00 0.00 C ATOM 203 NZ LYS A 12 -6.030 -4.027 5.534 1.00 0.00 N ATOM 0 H LYS A 12 -1.808 -9.081 4.206 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.477 -9.911 6.481 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.930 -7.866 6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.342 -7.500 6.895 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.546 -6.897 4.576 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.139 -7.253 3.940 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.527 -5.103 6.033 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.813 -4.798 4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.099 -5.936 4.600 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.804 -5.987 6.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.453 -3.878 6.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.219 -3.387 5.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.739 -3.829 4.799 1.00 0.00 H new ATOM 217 N THR A 13 -5.384 -10.311 4.845 1.00 0.00 N ATOM 218 CA THR A 13 -6.303 -10.847 3.800 1.00 0.00 C ATOM 219 C THR A 13 -7.222 -9.719 3.341 1.00 0.00 C ATOM 220 O THR A 13 -7.867 -9.079 4.146 1.00 0.00 O ATOM 221 CB THR A 13 -7.135 -11.986 4.384 1.00 0.00 C ATOM 222 OG1 THR A 13 -6.182 -12.978 4.735 1.00 0.00 O ATOM 223 CG2 THR A 13 -7.975 -12.643 3.284 1.00 0.00 C ATOM 0 H THR A 13 -5.705 -10.415 5.808 1.00 0.00 H new ATOM 0 HA THR A 13 -5.729 -11.228 2.955 1.00 0.00 H new ATOM 0 HB THR A 13 -7.769 -11.624 5.194 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.642 -13.751 5.123 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.564 -13.454 3.712 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.643 -11.902 2.844 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.316 -13.041 2.512 1.00 0.00 H new ATOM 231 N CYS A 14 -7.263 -9.500 2.056 1.00 0.00 N ATOM 232 CA CYS A 14 -8.137 -8.413 1.539 1.00 0.00 C ATOM 233 C CYS A 14 -9.595 -8.883 1.348 1.00 0.00 C ATOM 234 O CYS A 14 -9.827 -9.912 0.746 1.00 0.00 O ATOM 235 CB CYS A 14 -7.561 -7.941 0.222 1.00 0.00 C ATOM 236 SG CYS A 14 -5.863 -7.321 0.251 1.00 0.00 S ATOM 0 H CYS A 14 -6.738 -10.018 1.352 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.164 -7.601 2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.608 -8.769 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.204 -7.152 -0.167 1.00 0.00 H new ATOM 241 N PRO A 15 -10.540 -8.128 1.860 1.00 0.00 N ATOM 242 CA PRO A 15 -11.987 -8.457 1.757 1.00 0.00 C ATOM 243 C PRO A 15 -12.612 -8.249 0.368 1.00 0.00 C ATOM 244 O PRO A 15 -12.214 -7.387 -0.394 1.00 0.00 O ATOM 245 CB PRO A 15 -12.620 -7.593 2.836 1.00 0.00 C ATOM 246 CG PRO A 15 -11.748 -6.325 2.802 1.00 0.00 C ATOM 247 CD PRO A 15 -10.316 -6.862 2.609 1.00 0.00 C ATOM 0 HA PRO A 15 -12.160 -9.524 1.901 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.665 -7.373 2.618 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -12.593 -8.078 3.812 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.039 -5.662 1.987 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -11.839 -5.753 3.726 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.694 -6.164 2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.818 -7.038 3.562 1.00 0.00 H new ATOM 255 N LYS A 16 -13.594 -9.077 0.115 1.00 0.00 N ATOM 256 CA LYS A 16 -14.348 -9.061 -1.175 1.00 0.00 C ATOM 257 C LYS A 16 -14.620 -7.651 -1.698 1.00 0.00 C ATOM 258 O LYS A 16 -15.079 -6.785 -0.982 1.00 0.00 O ATOM 259 CB LYS A 16 -15.672 -9.796 -0.962 1.00 0.00 C ATOM 260 CG LYS A 16 -16.444 -9.849 -2.286 1.00 0.00 C ATOM 261 CD LYS A 16 -17.738 -10.636 -2.058 1.00 0.00 C ATOM 262 CE LYS A 16 -18.504 -10.743 -3.382 1.00 0.00 C ATOM 263 NZ LYS A 16 -18.857 -9.385 -3.884 1.00 0.00 N ATOM 0 H LYS A 16 -13.914 -9.787 0.773 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.733 -9.553 -1.928 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.485 -10.806 -0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -16.265 -9.287 -0.203 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -16.669 -8.841 -2.635 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -15.841 -10.326 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -17.510 -11.631 -1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -18.353 -10.139 -1.308 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -17.896 -11.265 -4.121 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -19.410 -11.333 -3.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.616 -9.463 -4.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -19.181 -8.795 -3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.020 -8.948 -4.321 1.00 0.00 H new ATOM 277 N GLY A 17 -14.320 -7.482 -2.958 1.00 0.00 N ATOM 278 CA GLY A 17 -14.521 -6.168 -3.624 1.00 0.00 C ATOM 279 C GLY A 17 -13.244 -5.363 -3.429 1.00 0.00 C ATOM 280 O GLY A 17 -12.649 -4.871 -4.368 1.00 0.00 O ATOM 0 H GLY A 17 -13.939 -8.211 -3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.732 -6.303 -4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -15.375 -5.645 -3.193 1.00 0.00 H new ATOM 284 N LYS A 18 -12.863 -5.258 -2.186 1.00 0.00 N ATOM 285 CA LYS A 18 -11.652 -4.517 -1.818 1.00 0.00 C ATOM 286 C LYS A 18 -10.479 -5.484 -1.805 1.00 0.00 C ATOM 287 O LYS A 18 -9.665 -5.476 -0.903 1.00 0.00 O ATOM 288 CB LYS A 18 -11.867 -3.920 -0.446 1.00 0.00 C ATOM 289 CG LYS A 18 -13.014 -2.929 -0.541 1.00 0.00 C ATOM 290 CD LYS A 18 -14.368 -3.588 -0.649 1.00 0.00 C ATOM 291 CE LYS A 18 -15.455 -2.567 -0.327 1.00 0.00 C ATOM 292 NZ LYS A 18 -16.794 -3.211 -0.436 1.00 0.00 N ATOM 0 H LYS A 18 -13.363 -5.671 -1.398 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.442 -3.719 -2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.097 -4.702 0.278 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.961 -3.422 -0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.001 -2.284 0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.860 -2.288 -1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.513 -3.985 -1.654 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -14.430 -4.431 0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -15.311 -2.172 0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -15.390 -1.723 -1.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -17.534 -2.514 -0.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -16.930 -3.567 -1.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -16.854 -4.003 0.236 1.00 0.00 H new ATOM 306 N ASN A 19 -10.428 -6.298 -2.822 1.00 0.00 N ATOM 307 CA ASN A 19 -9.327 -7.287 -2.920 1.00 0.00 C ATOM 308 C ASN A 19 -8.098 -6.620 -3.531 1.00 0.00 C ATOM 309 O ASN A 19 -7.181 -7.281 -3.972 1.00 0.00 O ATOM 310 CB ASN A 19 -9.798 -8.440 -3.792 1.00 0.00 C ATOM 311 CG ASN A 19 -11.050 -9.035 -3.151 1.00 0.00 C ATOM 312 OD1 ASN A 19 -12.090 -9.134 -3.768 1.00 0.00 O ATOM 313 ND2 ASN A 19 -10.989 -9.442 -1.913 1.00 0.00 N ATOM 0 H ASN A 19 -11.102 -6.319 -3.587 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.059 -7.663 -1.933 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -10.016 -8.090 -4.801 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.018 -9.196 -3.878 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.814 -9.842 -1.466 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.116 -9.360 -1.392 1.00 0.00 H new ATOM 320 N LEU A 20 -8.111 -5.314 -3.541 1.00 0.00 N ATOM 321 CA LEU A 20 -6.962 -4.575 -4.115 1.00 0.00 C ATOM 322 C LEU A 20 -6.134 -4.080 -2.941 1.00 0.00 C ATOM 323 O LEU A 20 -6.550 -4.218 -1.808 1.00 0.00 O ATOM 324 CB LEU A 20 -7.475 -3.391 -4.943 1.00 0.00 C ATOM 325 CG LEU A 20 -8.303 -3.823 -6.196 1.00 0.00 C ATOM 326 CD1 LEU A 20 -7.544 -4.861 -7.019 1.00 0.00 C ATOM 327 CD2 LEU A 20 -9.701 -4.368 -5.846 1.00 0.00 C ATOM 0 H LEU A 20 -8.867 -4.733 -3.177 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.365 -5.209 -4.770 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -8.093 -2.755 -4.310 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.626 -2.789 -5.267 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.446 -2.916 -6.783 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.141 -5.146 -7.885 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.597 -4.438 -7.354 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.352 -5.741 -6.406 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -10.222 -4.649 -6.761 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -9.600 -5.242 -5.203 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.272 -3.599 -5.326 1.00 0.00 H new ATOM 339 N CYS A 21 -4.991 -3.524 -3.231 1.00 0.00 N ATOM 340 CA CYS A 21 -4.127 -3.015 -2.132 1.00 0.00 C ATOM 341 C CYS A 21 -3.307 -1.813 -2.589 1.00 0.00 C ATOM 342 O CYS A 21 -3.427 -1.362 -3.710 1.00 0.00 O ATOM 343 CB CYS A 21 -3.194 -4.129 -1.681 1.00 0.00 C ATOM 344 SG CYS A 21 -3.974 -5.665 -1.131 1.00 0.00 S ATOM 0 H CYS A 21 -4.621 -3.401 -4.173 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.762 -2.696 -1.306 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.521 -4.365 -2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.578 -3.749 -0.866 1.00 0.00 H new ATOM 349 N TYR A 22 -2.492 -1.318 -1.698 1.00 0.00 N ATOM 350 CA TYR A 22 -1.648 -0.144 -2.051 1.00 0.00 C ATOM 351 C TYR A 22 -0.448 -0.087 -1.121 1.00 0.00 C ATOM 352 O TYR A 22 -0.294 -0.889 -0.221 1.00 0.00 O ATOM 353 CB TYR A 22 -2.404 1.157 -1.867 1.00 0.00 C ATOM 354 CG TYR A 22 -2.596 1.359 -0.360 1.00 0.00 C ATOM 355 CD1 TYR A 22 -3.661 0.771 0.264 1.00 0.00 C ATOM 356 CD2 TYR A 22 -1.717 2.110 0.393 1.00 0.00 C ATOM 357 CE1 TYR A 22 -3.862 0.919 1.619 1.00 0.00 C ATOM 358 CE2 TYR A 22 -1.906 2.265 1.752 1.00 0.00 C ATOM 359 CZ TYR A 22 -2.982 1.668 2.374 1.00 0.00 C ATOM 360 OH TYR A 22 -3.173 1.815 3.733 1.00 0.00 O ATOM 0 H TYR A 22 -2.375 -1.673 -0.749 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.352 -0.259 -3.094 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.849 1.989 -2.299 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.367 1.118 -2.376 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.356 0.181 -0.315 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.872 2.582 -0.086 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.711 0.447 2.092 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.209 2.855 2.329 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.458 2.373 4.105 1.00 0.00 H new ATOM 370 N LYS A 23 0.351 0.903 -1.397 1.00 0.00 N ATOM 371 CA LYS A 23 1.581 1.158 -0.619 1.00 0.00 C ATOM 372 C LYS A 23 1.821 2.659 -0.676 1.00 0.00 C ATOM 373 O LYS A 23 2.385 3.177 -1.620 1.00 0.00 O ATOM 374 CB LYS A 23 2.736 0.383 -1.249 1.00 0.00 C ATOM 375 CG LYS A 23 4.061 0.754 -0.569 1.00 0.00 C ATOM 376 CD LYS A 23 5.063 -0.391 -0.786 1.00 0.00 C ATOM 377 CE LYS A 23 5.308 -0.623 -2.283 1.00 0.00 C ATOM 378 NZ LYS A 23 6.198 -1.803 -2.458 1.00 0.00 N ATOM 0 H LYS A 23 0.192 1.565 -2.157 1.00 0.00 H new ATOM 0 HA LYS A 23 1.494 0.833 0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.558 -0.688 -1.154 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.792 0.604 -2.315 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.452 1.683 -0.985 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.905 0.923 0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.005 -0.155 -0.291 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.683 -1.305 -0.329 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.361 -0.788 -2.797 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.764 0.260 -2.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.991 -1.550 -3.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.567 -2.100 -1.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.659 -2.584 -2.883 1.00 0.00 H new ATOM 392 N MET A 24 1.378 3.321 0.357 1.00 0.00 N ATOM 393 CA MET A 24 1.556 4.791 0.409 1.00 0.00 C ATOM 394 C MET A 24 2.938 5.120 0.934 1.00 0.00 C ATOM 395 O MET A 24 3.480 4.483 1.820 1.00 0.00 O ATOM 396 CB MET A 24 0.507 5.417 1.328 1.00 0.00 C ATOM 397 CG MET A 24 -0.772 5.678 0.558 1.00 0.00 C ATOM 398 SD MET A 24 -2.070 6.587 1.437 1.00 0.00 S ATOM 399 CE MET A 24 -3.101 5.193 1.952 1.00 0.00 C ATOM 0 H MET A 24 0.904 2.907 1.160 1.00 0.00 H new ATOM 0 HA MET A 24 1.439 5.194 -0.597 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.305 4.752 2.168 1.00 0.00 H new ATOM 0 HB3 MET A 24 0.887 6.350 1.744 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.519 6.232 -0.346 1.00 0.00 H new ATOM 0 HG3 MET A 24 -1.181 4.719 0.241 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.070 5.562 2.288 1.00 0.00 H new ATOM 0 HE2 MET A 24 -3.243 4.515 1.110 1.00 0.00 H new ATOM 0 HE3 MET A 24 -2.612 4.661 2.768 1.00 0.00 H new ATOM 409 N THR A 25 3.455 6.146 0.326 1.00 0.00 N ATOM 410 CA THR A 25 4.805 6.616 0.699 1.00 0.00 C ATOM 411 C THR A 25 4.823 8.127 0.722 1.00 0.00 C ATOM 412 O THR A 25 4.115 8.755 -0.036 1.00 0.00 O ATOM 413 CB THR A 25 5.806 6.160 -0.321 1.00 0.00 C ATOM 414 OG1 THR A 25 5.615 7.047 -1.410 1.00 0.00 O ATOM 415 CG2 THR A 25 5.429 4.808 -0.959 1.00 0.00 C ATOM 0 H THR A 25 2.997 6.678 -0.414 1.00 0.00 H new ATOM 0 HA THR A 25 5.056 6.212 1.680 1.00 0.00 H new ATOM 0 HB THR A 25 6.788 6.110 0.150 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.412 7.042 -1.980 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.188 4.526 -1.689 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.370 4.044 -0.184 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.463 4.897 -1.455 1.00 0.00 H new ATOM 423 N MET A 26 5.630 8.670 1.586 1.00 0.00 N ATOM 424 CA MET A 26 5.694 10.167 1.648 1.00 0.00 C ATOM 425 C MET A 26 7.133 10.680 1.512 1.00 0.00 C ATOM 426 O MET A 26 8.002 10.511 2.360 1.00 0.00 O ATOM 427 CB MET A 26 5.122 10.662 2.962 1.00 0.00 C ATOM 428 CG MET A 26 3.801 9.946 3.238 1.00 0.00 C ATOM 429 SD MET A 26 2.907 10.403 4.744 1.00 0.00 S ATOM 430 CE MET A 26 1.899 11.714 4.006 1.00 0.00 C ATOM 0 H MET A 26 6.234 8.167 2.237 1.00 0.00 H new ATOM 0 HA MET A 26 5.107 10.549 0.813 1.00 0.00 H new ATOM 0 HB2 MET A 26 5.827 10.475 3.772 1.00 0.00 H new ATOM 0 HB3 MET A 26 4.963 11.740 2.920 1.00 0.00 H new ATOM 0 HG2 MET A 26 3.140 10.118 2.388 1.00 0.00 H new ATOM 0 HG3 MET A 26 3.999 8.875 3.276 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.254 12.150 4.769 1.00 0.00 H new ATOM 0 HE2 MET A 26 2.550 12.487 3.597 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.286 11.296 3.208 1.00 0.00 H new ATOM 440 N ARG A 27 7.261 11.302 0.369 1.00 0.00 N ATOM 441 CA ARG A 27 8.516 11.926 -0.098 1.00 0.00 C ATOM 442 C ARG A 27 8.730 13.238 0.650 1.00 0.00 C ATOM 443 O ARG A 27 9.846 13.671 0.858 1.00 0.00 O ATOM 444 CB ARG A 27 8.412 12.221 -1.598 1.00 0.00 C ATOM 445 CG ARG A 27 7.669 11.097 -2.357 1.00 0.00 C ATOM 446 CD ARG A 27 8.340 9.735 -2.155 1.00 0.00 C ATOM 447 NE ARG A 27 9.752 9.834 -2.622 1.00 0.00 N ATOM 448 CZ ARG A 27 10.454 8.750 -2.822 1.00 0.00 C ATOM 449 NH1 ARG A 27 9.915 7.579 -2.613 1.00 0.00 N ATOM 450 NH2 ARG A 27 11.687 8.877 -3.231 1.00 0.00 N ATOM 0 H ARG A 27 6.491 11.402 -0.293 1.00 0.00 H new ATOM 0 HA ARG A 27 9.350 11.249 0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.890 13.166 -1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 27 9.412 12.341 -2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.636 11.048 -2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.640 11.334 -3.421 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.307 9.448 -1.104 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.809 8.964 -2.713 1.00 0.00 H new ATOM 0 HE ARG A 27 10.171 10.749 -2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.948 7.512 -2.294 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.461 6.731 -2.768 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.080 9.805 -3.386 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.258 8.048 -3.395 1.00 0.00 H new ATOM 464 N ALA A 28 7.621 13.819 1.025 1.00 0.00 N ATOM 465 CA ALA A 28 7.627 15.113 1.767 1.00 0.00 C ATOM 466 C ALA A 28 8.629 15.152 2.919 1.00 0.00 C ATOM 467 O ALA A 28 9.152 16.198 3.247 1.00 0.00 O ATOM 468 CB ALA A 28 6.227 15.362 2.316 1.00 0.00 C ATOM 0 H ALA A 28 6.691 13.442 0.844 1.00 0.00 H new ATOM 0 HA ALA A 28 7.931 15.887 1.063 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.213 16.305 2.862 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.516 15.410 1.491 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.950 14.550 2.988 1.00 0.00 H new ATOM 515 N VAL A 32 8.285 8.451 3.662 1.00 0.00 N ATOM 516 CA VAL A 32 8.388 7.735 2.333 1.00 0.00 C ATOM 517 C VAL A 32 7.759 6.306 2.478 1.00 0.00 C ATOM 518 O VAL A 32 6.910 6.153 3.321 1.00 0.00 O ATOM 519 CB VAL A 32 9.933 7.768 2.012 1.00 0.00 C ATOM 520 CG1 VAL A 32 10.238 8.294 0.594 1.00 0.00 C ATOM 521 CG2 VAL A 32 10.780 8.673 2.895 1.00 0.00 C ATOM 0 HA VAL A 32 7.839 8.185 1.506 1.00 0.00 H new ATOM 0 HB VAL A 32 10.190 6.720 2.167 1.00 0.00 H new ATOM 0 HG11 VAL A 32 11.316 8.294 0.430 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.759 7.650 -0.144 1.00 0.00 H new ATOM 0 HG13 VAL A 32 9.855 9.310 0.493 1.00 0.00 H new ATOM 0 HG21 VAL A 32 11.822 8.615 2.582 1.00 0.00 H new ATOM 0 HG22 VAL A 32 10.431 9.701 2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 32 10.694 8.352 3.933 1.00 0.00 H new ATOM 531 N PRO A 33 8.093 5.295 1.717 1.00 0.00 N ATOM 532 CA PRO A 33 7.482 3.941 1.869 1.00 0.00 C ATOM 533 C PRO A 33 7.238 3.445 3.300 1.00 0.00 C ATOM 534 O PRO A 33 8.145 2.972 3.955 1.00 0.00 O ATOM 535 CB PRO A 33 8.430 3.053 1.071 1.00 0.00 C ATOM 536 CG PRO A 33 8.841 3.986 -0.088 1.00 0.00 C ATOM 537 CD PRO A 33 9.071 5.337 0.615 1.00 0.00 C ATOM 0 HA PRO A 33 6.454 3.940 1.506 1.00 0.00 H new ATOM 0 HB2 PRO A 33 9.288 2.735 1.664 1.00 0.00 H new ATOM 0 HB3 PRO A 33 7.938 2.149 0.713 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.743 3.634 -0.589 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.061 4.054 -0.847 1.00 0.00 H new ATOM 0 HD2 PRO A 33 10.092 5.434 0.983 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.892 6.178 -0.054 1.00 0.00 H new ATOM 545 N VAL A 34 6.008 3.569 3.747 1.00 0.00 N ATOM 546 CA VAL A 34 5.679 3.110 5.135 1.00 0.00 C ATOM 547 C VAL A 34 4.261 2.544 5.254 1.00 0.00 C ATOM 548 O VAL A 34 4.050 1.560 5.935 1.00 0.00 O ATOM 549 CB VAL A 34 5.821 4.285 6.144 1.00 0.00 C ATOM 550 CG1 VAL A 34 7.276 4.765 6.243 1.00 0.00 C ATOM 551 CG2 VAL A 34 4.921 5.468 5.754 1.00 0.00 C ATOM 0 H VAL A 34 5.229 3.962 3.219 1.00 0.00 H new ATOM 0 HA VAL A 34 6.387 2.314 5.365 1.00 0.00 H new ATOM 0 HB VAL A 34 5.507 3.906 7.116 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.340 5.587 6.956 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.908 3.943 6.578 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.614 5.107 5.265 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.043 6.273 6.479 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.200 5.827 4.763 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.880 5.145 5.743 1.00 0.00 H new ATOM 561 N LYS A 35 3.324 3.167 4.595 1.00 0.00 N ATOM 562 CA LYS A 35 1.918 2.667 4.671 1.00 0.00 C ATOM 563 C LYS A 35 1.602 1.701 3.546 1.00 0.00 C ATOM 564 O LYS A 35 2.097 1.848 2.449 1.00 0.00 O ATOM 565 CB LYS A 35 0.940 3.824 4.576 1.00 0.00 C ATOM 566 CG LYS A 35 0.823 4.606 5.891 1.00 0.00 C ATOM 567 CD LYS A 35 0.315 3.720 7.051 1.00 0.00 C ATOM 568 CE LYS A 35 -1.026 3.068 6.678 1.00 0.00 C ATOM 569 NZ LYS A 35 -1.545 2.298 7.842 1.00 0.00 N ATOM 0 H LYS A 35 3.466 3.992 4.012 1.00 0.00 H new ATOM 0 HA LYS A 35 1.819 2.153 5.627 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.258 4.500 3.782 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.042 3.443 4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.796 5.022 6.153 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.143 5.447 5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.051 2.949 7.278 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.196 4.322 7.952 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.745 3.833 6.385 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.895 2.408 5.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.452 1.857 7.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.861 1.559 8.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.685 2.940 8.648 1.00 0.00 H new ATOM 583 N ARG A 36 0.779 0.743 3.883 1.00 0.00 N ATOM 584 CA ARG A 36 0.340 -0.314 2.920 1.00 0.00 C ATOM 585 C ARG A 36 -0.963 -0.903 3.455 1.00 0.00 C ATOM 586 O ARG A 36 -1.154 -0.967 4.652 1.00 0.00 O ATOM 587 CB ARG A 36 1.342 -1.484 2.821 1.00 0.00 C ATOM 588 CG ARG A 36 2.737 -1.032 2.393 1.00 0.00 C ATOM 589 CD ARG A 36 3.563 -0.629 3.624 1.00 0.00 C ATOM 590 NE ARG A 36 4.716 0.202 3.180 1.00 0.00 N ATOM 591 CZ ARG A 36 5.709 -0.331 2.518 1.00 0.00 C ATOM 592 NH1 ARG A 36 5.703 -1.606 2.236 1.00 0.00 N ATOM 593 NH2 ARG A 36 6.690 0.446 2.155 1.00 0.00 N ATOM 0 H ARG A 36 0.380 0.646 4.817 1.00 0.00 H new ATOM 0 HA ARG A 36 0.246 0.148 1.937 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.407 -1.984 3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.968 -2.218 2.107 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.239 -1.836 1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.660 -0.190 1.706 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.944 -0.071 4.327 1.00 0.00 H new ATOM 0 HD3 ARG A 36 3.918 -1.517 4.147 1.00 0.00 H new ATOM 0 HE ARG A 36 4.731 1.199 3.395 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.921 -2.190 2.533 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.480 -2.018 1.719 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.668 1.439 2.389 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.480 0.062 1.637 1.00 0.00 H new ATOM 607 N GLY A 37 -1.840 -1.324 2.584 1.00 0.00 N ATOM 608 CA GLY A 37 -3.110 -1.902 3.118 1.00 0.00 C ATOM 609 C GLY A 37 -4.054 -2.384 2.018 1.00 0.00 C ATOM 610 O GLY A 37 -3.854 -2.091 0.857 1.00 0.00 O ATOM 0 H GLY A 37 -1.743 -1.297 1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.874 -2.737 3.778 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.619 -1.151 3.723 1.00 0.00 H new ATOM 614 N CYS A 38 -5.061 -3.117 2.416 1.00 0.00 N ATOM 615 CA CYS A 38 -6.037 -3.627 1.412 1.00 0.00 C ATOM 616 C CYS A 38 -7.147 -2.605 1.180 1.00 0.00 C ATOM 617 O CYS A 38 -7.868 -2.236 2.085 1.00 0.00 O ATOM 618 CB CYS A 38 -6.694 -4.909 1.884 1.00 0.00 C ATOM 619 SG CYS A 38 -5.703 -6.414 2.048 1.00 0.00 S ATOM 0 H CYS A 38 -5.248 -3.382 3.383 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.480 -3.810 0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.143 -4.706 2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.510 -5.129 1.196 1.00 0.00 H new ATOM 624 N ILE A 39 -7.233 -2.183 -0.046 1.00 0.00 N ATOM 625 CA ILE A 39 -8.255 -1.185 -0.469 1.00 0.00 C ATOM 626 C ILE A 39 -9.060 -1.741 -1.662 1.00 0.00 C ATOM 627 O ILE A 39 -9.226 -2.931 -1.830 1.00 0.00 O ATOM 628 CB ILE A 39 -7.525 0.084 -0.871 1.00 0.00 C ATOM 629 CG1 ILE A 39 -6.501 -0.365 -1.903 1.00 0.00 C ATOM 630 CG2 ILE A 39 -6.850 0.672 0.316 1.00 0.00 C ATOM 631 CD1 ILE A 39 -5.968 0.840 -2.617 1.00 0.00 C ATOM 0 H ILE A 39 -6.619 -2.497 -0.797 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.950 -0.975 0.344 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.195 0.846 -1.270 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.688 -0.905 -1.417 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.959 -1.052 -2.614 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.327 1.583 0.023 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.593 0.909 1.077 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.134 -0.044 0.719 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.233 0.528 -3.359 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.787 1.360 -3.114 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.496 1.510 -1.898 1.00 0.00 H new ATOM 643 N ASP A 40 -9.508 -0.813 -2.461 1.00 0.00 N ATOM 644 CA ASP A 40 -10.312 -1.081 -3.677 1.00 0.00 C ATOM 645 C ASP A 40 -9.488 -0.368 -4.739 1.00 0.00 C ATOM 646 O ASP A 40 -9.029 -0.956 -5.695 1.00 0.00 O ATOM 647 CB ASP A 40 -11.683 -0.446 -3.542 1.00 0.00 C ATOM 648 CG ASP A 40 -12.476 -0.825 -4.788 1.00 0.00 C ATOM 649 OD1 ASP A 40 -13.018 -1.918 -4.759 1.00 0.00 O ATOM 650 OD2 ASP A 40 -12.487 -0.002 -5.688 1.00 0.00 O ATOM 0 H ASP A 40 -9.335 0.180 -2.304 1.00 0.00 H new ATOM 0 HA ASP A 40 -10.490 -2.136 -3.886 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -12.185 -0.802 -2.642 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -11.599 0.637 -3.453 1.00 0.00 H new ATOM 655 N VAL A 41 -9.333 0.911 -4.534 1.00 0.00 N ATOM 656 CA VAL A 41 -8.531 1.711 -5.494 1.00 0.00 C ATOM 657 C VAL A 41 -7.814 2.801 -4.701 1.00 0.00 C ATOM 658 O VAL A 41 -8.402 3.577 -3.974 1.00 0.00 O ATOM 659 CB VAL A 41 -9.453 2.312 -6.561 1.00 0.00 C ATOM 660 CG1 VAL A 41 -10.503 3.266 -5.974 1.00 0.00 C ATOM 661 CG2 VAL A 41 -8.537 3.068 -7.538 1.00 0.00 C ATOM 0 H VAL A 41 -9.725 1.431 -3.749 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.796 1.091 -6.008 1.00 0.00 H new ATOM 0 HB VAL A 41 -10.018 1.518 -7.049 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.126 3.660 -6.777 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.127 2.726 -5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.002 4.090 -5.466 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.140 3.521 -8.325 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.997 3.848 -7.001 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.824 2.372 -7.981 1.00 0.00 H new ATOM 671 N CYS A 42 -6.524 2.808 -4.873 1.00 0.00 N ATOM 672 CA CYS A 42 -5.672 3.800 -4.168 1.00 0.00 C ATOM 673 C CYS A 42 -5.607 5.187 -4.816 1.00 0.00 C ATOM 674 O CYS A 42 -5.767 5.313 -6.013 1.00 0.00 O ATOM 675 CB CYS A 42 -4.303 3.159 -4.066 1.00 0.00 C ATOM 676 SG CYS A 42 -2.863 4.023 -4.727 1.00 0.00 S ATOM 0 H CYS A 42 -6.019 2.161 -5.479 1.00 0.00 H new ATOM 0 HA CYS A 42 -6.109 4.018 -3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.111 2.966 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.359 2.190 -4.563 1.00 0.00 H new ATOM 681 N PRO A 43 -5.378 6.196 -4.004 1.00 0.00 N ATOM 682 CA PRO A 43 -5.283 7.613 -4.466 1.00 0.00 C ATOM 683 C PRO A 43 -4.243 7.856 -5.577 1.00 0.00 C ATOM 684 O PRO A 43 -3.524 6.965 -5.984 1.00 0.00 O ATOM 685 CB PRO A 43 -4.958 8.412 -3.214 1.00 0.00 C ATOM 686 CG PRO A 43 -5.489 7.526 -2.066 1.00 0.00 C ATOM 687 CD PRO A 43 -5.188 6.085 -2.525 1.00 0.00 C ATOM 0 HA PRO A 43 -6.220 7.915 -4.934 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.887 8.590 -3.120 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.444 9.388 -3.224 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.991 7.755 -1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.557 7.678 -1.908 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.176 5.774 -2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.869 5.361 -2.077 1.00 0.00 H new ATOM 695 N LYS A 44 -4.200 9.082 -6.029 1.00 0.00 N ATOM 696 CA LYS A 44 -3.240 9.468 -7.109 1.00 0.00 C ATOM 697 C LYS A 44 -1.871 9.827 -6.522 1.00 0.00 C ATOM 698 O LYS A 44 -1.788 10.508 -5.521 1.00 0.00 O ATOM 699 CB LYS A 44 -3.770 10.685 -7.857 1.00 0.00 C ATOM 700 CG LYS A 44 -2.898 10.940 -9.105 1.00 0.00 C ATOM 701 CD LYS A 44 -2.990 12.414 -9.511 1.00 0.00 C ATOM 702 CE LYS A 44 -1.855 13.207 -8.828 1.00 0.00 C ATOM 703 NZ LYS A 44 -1.884 13.032 -7.348 1.00 0.00 N ATOM 0 H LYS A 44 -4.794 9.840 -5.694 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.134 8.618 -7.783 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.807 10.522 -8.151 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.758 11.559 -7.206 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.862 10.675 -8.896 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.229 10.306 -9.927 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.914 12.509 -10.594 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.958 12.822 -9.222 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.892 12.875 -9.216 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -1.950 14.265 -9.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -1.330 13.789 -6.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.867 13.076 -7.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.474 12.109 -7.099 1.00 0.00 H new ATOM 717 N SER A 45 -0.836 9.363 -7.168 1.00 0.00 N ATOM 718 CA SER A 45 0.544 9.656 -6.685 1.00 0.00 C ATOM 719 C SER A 45 0.924 11.129 -6.876 1.00 0.00 C ATOM 720 O SER A 45 1.331 11.540 -7.944 1.00 0.00 O ATOM 721 CB SER A 45 1.512 8.760 -7.446 1.00 0.00 C ATOM 722 OG SER A 45 1.130 7.456 -7.032 1.00 0.00 O ATOM 0 H SER A 45 -0.887 8.792 -8.012 1.00 0.00 H new ATOM 0 HA SER A 45 0.591 9.457 -5.614 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.416 8.886 -8.524 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.549 8.977 -7.191 1.00 0.00 H new ATOM 0 HG SER A 45 1.700 6.792 -7.473 1.00 0.00 H new ATOM 728 N SER A 46 0.777 11.886 -5.822 1.00 0.00 N ATOM 729 CA SER A 46 1.116 13.338 -5.881 1.00 0.00 C ATOM 730 C SER A 46 2.624 13.542 -5.697 1.00 0.00 C ATOM 731 O SER A 46 3.321 12.679 -5.207 1.00 0.00 O ATOM 732 CB SER A 46 0.364 14.069 -4.776 1.00 0.00 C ATOM 733 OG SER A 46 0.874 13.485 -3.586 1.00 0.00 O ATOM 0 H SER A 46 0.435 11.560 -4.918 1.00 0.00 H new ATOM 0 HA SER A 46 0.827 13.734 -6.854 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.549 15.143 -4.807 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.713 13.928 -4.863 1.00 0.00 H new ATOM 0 HG SER A 46 1.293 12.625 -3.797 1.00 0.00 H new ATOM 739 N LEU A 47 3.094 14.691 -6.094 1.00 0.00 N ATOM 740 CA LEU A 47 4.550 14.990 -5.962 1.00 0.00 C ATOM 741 C LEU A 47 5.109 14.690 -4.570 1.00 0.00 C ATOM 742 O LEU A 47 6.126 14.040 -4.429 1.00 0.00 O ATOM 743 CB LEU A 47 4.763 16.470 -6.297 1.00 0.00 C ATOM 744 CG LEU A 47 6.241 16.873 -6.122 1.00 0.00 C ATOM 745 CD1 LEU A 47 7.134 16.078 -7.086 1.00 0.00 C ATOM 746 CD2 LEU A 47 6.374 18.360 -6.456 1.00 0.00 C ATOM 0 H LEU A 47 2.534 15.438 -6.505 1.00 0.00 H new ATOM 0 HA LEU A 47 5.089 14.339 -6.651 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.450 16.662 -7.323 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.136 17.086 -5.652 1.00 0.00 H new ATOM 0 HG LEU A 47 6.551 16.667 -5.097 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.173 16.376 -6.948 1.00 0.00 H new ATOM 0 HD12 LEU A 47 7.032 15.012 -6.882 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.832 16.281 -8.113 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.413 18.668 -6.339 1.00 0.00 H new ATOM 0 HD22 LEU A 47 6.059 18.531 -7.485 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.745 18.942 -5.782 1.00 0.00 H new ATOM 758 N LEU A 48 4.423 15.173 -3.576 1.00 0.00 N ATOM 759 CA LEU A 48 4.886 14.941 -2.179 1.00 0.00 C ATOM 760 C LEU A 48 4.484 13.575 -1.611 1.00 0.00 C ATOM 761 O LEU A 48 5.072 13.131 -0.644 1.00 0.00 O ATOM 762 CB LEU A 48 4.315 16.058 -1.304 1.00 0.00 C ATOM 763 CG LEU A 48 4.831 17.431 -1.774 1.00 0.00 C ATOM 764 CD1 LEU A 48 4.117 18.512 -0.960 1.00 0.00 C ATOM 765 CD2 LEU A 48 6.337 17.558 -1.497 1.00 0.00 C ATOM 0 H LEU A 48 3.565 15.717 -3.667 1.00 0.00 H new ATOM 0 HA LEU A 48 5.976 14.947 -2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.226 16.039 -1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 48 4.598 15.894 -0.264 1.00 0.00 H new ATOM 0 HG LEU A 48 4.644 17.538 -2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.466 19.495 -1.275 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.042 18.440 -1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.334 18.372 0.099 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.688 18.533 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.520 17.457 -0.427 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.873 16.774 -2.033 1.00 0.00 H new ATOM 777 N ILE A 49 3.510 12.936 -2.206 1.00 0.00 N ATOM 778 CA ILE A 49 3.090 11.601 -1.676 1.00 0.00 C ATOM 779 C ILE A 49 2.830 10.661 -2.841 1.00 0.00 C ATOM 780 O ILE A 49 2.118 10.994 -3.761 1.00 0.00 O ATOM 781 CB ILE A 49 1.786 11.665 -0.877 1.00 0.00 C ATOM 782 CG1 ILE A 49 1.846 12.716 0.238 1.00 0.00 C ATOM 783 CG2 ILE A 49 1.606 10.295 -0.230 1.00 0.00 C ATOM 784 CD1 ILE A 49 1.367 14.066 -0.308 1.00 0.00 C ATOM 0 H ILE A 49 2.995 13.271 -3.020 1.00 0.00 H new ATOM 0 HA ILE A 49 3.896 11.259 -1.026 1.00 0.00 H new ATOM 0 HB ILE A 49 0.967 11.935 -1.544 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.222 12.408 1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 49 2.865 12.805 0.615 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.686 10.287 0.355 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.550 9.531 -1.005 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.453 10.087 0.424 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.409 14.814 0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.010 14.374 -1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 49 0.341 13.971 -0.664 1.00 0.00 H new ATOM 796 N LYS A 50 3.398 9.493 -2.769 1.00 0.00 N ATOM 797 CA LYS A 50 3.197 8.521 -3.872 1.00 0.00 C ATOM 798 C LYS A 50 2.358 7.352 -3.386 1.00 0.00 C ATOM 799 O LYS A 50 2.793 6.534 -2.599 1.00 0.00 O ATOM 800 CB LYS A 50 4.562 8.041 -4.344 1.00 0.00 C ATOM 801 CG LYS A 50 5.436 9.237 -4.768 1.00 0.00 C ATOM 802 CD LYS A 50 4.814 9.953 -5.973 1.00 0.00 C ATOM 803 CE LYS A 50 5.708 11.131 -6.351 1.00 0.00 C ATOM 804 NZ LYS A 50 5.087 11.891 -7.473 1.00 0.00 N ATOM 0 H LYS A 50 3.988 9.172 -2.001 1.00 0.00 H new ATOM 0 HA LYS A 50 2.669 8.994 -4.700 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.056 7.487 -3.546 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.443 7.354 -5.182 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.538 9.934 -3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.439 8.892 -5.020 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.717 9.266 -6.814 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.810 10.302 -5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.849 11.784 -5.490 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.695 10.772 -6.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.714 12.673 -7.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.943 11.257 -8.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.170 12.275 -7.167 1.00 0.00 H new ATOM 818 N TYR A 51 1.159 7.323 -3.891 1.00 0.00 N ATOM 819 CA TYR A 51 0.219 6.240 -3.516 1.00 0.00 C ATOM 820 C TYR A 51 0.438 5.154 -4.564 1.00 0.00 C ATOM 821 O TYR A 51 -0.058 5.245 -5.669 1.00 0.00 O ATOM 822 CB TYR A 51 -1.219 6.760 -3.582 1.00 0.00 C ATOM 823 CG TYR A 51 -1.409 7.981 -2.673 1.00 0.00 C ATOM 824 CD1 TYR A 51 -0.933 9.214 -3.054 1.00 0.00 C ATOM 825 CD2 TYR A 51 -2.070 7.872 -1.469 1.00 0.00 C ATOM 826 CE1 TYR A 51 -1.109 10.321 -2.258 1.00 0.00 C ATOM 827 CE2 TYR A 51 -2.248 8.981 -0.665 1.00 0.00 C ATOM 828 CZ TYR A 51 -1.768 10.214 -1.055 1.00 0.00 C ATOM 829 OH TYR A 51 -1.942 11.324 -0.254 1.00 0.00 O ATOM 0 H TYR A 51 0.790 8.008 -4.551 1.00 0.00 H new ATOM 0 HA TYR A 51 0.385 5.871 -2.504 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.465 7.027 -4.610 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.908 5.970 -3.283 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.412 9.314 -3.995 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -2.452 6.913 -1.152 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.728 11.279 -2.579 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.767 8.882 0.277 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.429 11.069 0.557 1.00 0.00 H new ATOM 839 N MET A 52 1.179 4.146 -4.194 1.00 0.00 N ATOM 840 CA MET A 52 1.436 3.053 -5.168 1.00 0.00 C ATOM 841 C MET A 52 0.289 2.064 -5.061 1.00 0.00 C ATOM 842 O MET A 52 0.201 1.293 -4.129 1.00 0.00 O ATOM 843 CB MET A 52 2.747 2.368 -4.827 1.00 0.00 C ATOM 844 CG MET A 52 3.106 1.489 -6.018 1.00 0.00 C ATOM 845 SD MET A 52 3.585 2.299 -7.564 1.00 0.00 S ATOM 846 CE MET A 52 2.090 1.923 -8.515 1.00 0.00 C ATOM 0 H MET A 52 1.610 4.034 -3.276 1.00 0.00 H new ATOM 0 HA MET A 52 1.505 3.445 -6.183 1.00 0.00 H new ATOM 0 HB2 MET A 52 3.530 3.103 -4.639 1.00 0.00 H new ATOM 0 HB3 MET A 52 2.647 1.770 -3.921 1.00 0.00 H new ATOM 0 HG2 MET A 52 3.926 0.837 -5.716 1.00 0.00 H new ATOM 0 HG3 MET A 52 2.250 0.848 -6.229 1.00 0.00 H new ATOM 0 HE1 MET A 52 2.256 2.165 -9.565 1.00 0.00 H new ATOM 0 HE2 MET A 52 1.855 0.863 -8.420 1.00 0.00 H new ATOM 0 HE3 MET A 52 1.258 2.515 -8.134 1.00 0.00 H new ATOM 856 N CYS A 53 -0.564 2.117 -6.043 1.00 0.00 N ATOM 857 CA CYS A 53 -1.732 1.200 -6.046 1.00 0.00 C ATOM 858 C CYS A 53 -1.303 -0.097 -6.726 1.00 0.00 C ATOM 859 O CYS A 53 -0.417 -0.098 -7.556 1.00 0.00 O ATOM 860 CB CYS A 53 -2.862 1.835 -6.835 1.00 0.00 C ATOM 861 SG CYS A 53 -3.094 3.626 -6.692 1.00 0.00 S ATOM 0 H CYS A 53 -0.503 2.752 -6.839 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.073 1.004 -5.029 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -2.707 1.601 -7.888 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.792 1.352 -6.535 1.00 0.00 H new ATOM 866 N CYS A 54 -1.950 -1.165 -6.352 1.00 0.00 N ATOM 867 CA CYS A 54 -1.616 -2.492 -6.951 1.00 0.00 C ATOM 868 C CYS A 54 -2.593 -3.571 -6.491 1.00 0.00 C ATOM 869 O CYS A 54 -3.036 -3.588 -5.361 1.00 0.00 O ATOM 870 CB CYS A 54 -0.186 -2.892 -6.558 1.00 0.00 C ATOM 871 SG CYS A 54 0.323 -2.904 -4.821 1.00 0.00 S ATOM 0 H CYS A 54 -2.697 -1.179 -5.657 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.692 -2.403 -8.035 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -0.014 -3.894 -6.950 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.492 -2.222 -7.087 1.00 0.00 H new ATOM 876 N ASN A 55 -2.890 -4.450 -7.408 1.00 0.00 N ATOM 877 CA ASN A 55 -3.839 -5.566 -7.126 1.00 0.00 C ATOM 878 C ASN A 55 -3.187 -6.866 -6.656 1.00 0.00 C ATOM 879 O ASN A 55 -3.843 -7.678 -6.034 1.00 0.00 O ATOM 880 CB ASN A 55 -4.632 -5.864 -8.387 1.00 0.00 C ATOM 881 CG ASN A 55 -3.675 -6.450 -9.426 1.00 0.00 C ATOM 882 OD1 ASN A 55 -2.803 -5.780 -9.942 1.00 0.00 O ATOM 883 ND2 ASN A 55 -3.807 -7.705 -9.760 1.00 0.00 N ATOM 0 H ASN A 55 -2.510 -4.443 -8.355 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.464 -5.221 -6.303 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.437 -6.567 -8.173 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -5.096 -4.954 -8.768 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.180 -8.118 -10.451 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -4.537 -8.273 -9.330 1.00 0.00 H new ATOM 890 N THR A 56 -1.929 -7.052 -6.945 1.00 0.00 N ATOM 891 CA THR A 56 -1.290 -8.319 -6.499 1.00 0.00 C ATOM 892 C THR A 56 -0.685 -8.408 -5.126 1.00 0.00 C ATOM 893 O THR A 56 -0.134 -7.491 -4.551 1.00 0.00 O ATOM 894 CB THR A 56 -0.213 -8.701 -7.477 1.00 0.00 C ATOM 895 OG1 THR A 56 0.275 -7.476 -8.003 1.00 0.00 O ATOM 896 CG2 THR A 56 -0.889 -9.443 -8.583 1.00 0.00 C ATOM 0 H THR A 56 -1.331 -6.402 -7.456 1.00 0.00 H new ATOM 0 HA THR A 56 -2.148 -8.990 -6.453 1.00 0.00 H new ATOM 0 HB THR A 56 0.583 -9.299 -7.033 1.00 0.00 H new ATOM 0 HG1 THR A 56 0.987 -7.659 -8.651 1.00 0.00 H new ATOM 0 HG21 THR A 56 -0.149 -9.745 -9.324 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.381 -10.328 -8.180 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.631 -8.798 -9.053 1.00 0.00 H new ATOM 904 N ASP A 57 -0.823 -9.611 -4.660 1.00 0.00 N ATOM 905 CA ASP A 57 -0.296 -9.916 -3.309 1.00 0.00 C ATOM 906 C ASP A 57 1.181 -9.589 -3.380 1.00 0.00 C ATOM 907 O ASP A 57 1.760 -9.677 -4.444 1.00 0.00 O ATOM 908 CB ASP A 57 -0.489 -11.397 -2.990 1.00 0.00 C ATOM 909 CG ASP A 57 -1.635 -11.928 -3.837 1.00 0.00 C ATOM 910 OD1 ASP A 57 -2.750 -11.663 -3.430 1.00 0.00 O ATOM 911 OD2 ASP A 57 -1.329 -12.562 -4.833 1.00 0.00 O ATOM 0 H ASP A 57 -1.271 -10.387 -5.148 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.807 -9.348 -2.532 1.00 0.00 H new ATOM 0 HB2 ASP A 57 0.426 -11.952 -3.200 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -0.707 -11.531 -1.931 1.00 0.00 H new ATOM 916 N LYS A 58 1.720 -9.230 -2.245 1.00 0.00 N ATOM 917 CA LYS A 58 3.167 -8.864 -2.105 1.00 0.00 C ATOM 918 C LYS A 58 3.605 -7.534 -2.691 1.00 0.00 C ATOM 919 O LYS A 58 4.571 -6.934 -2.260 1.00 0.00 O ATOM 920 CB LYS A 58 3.994 -9.915 -2.742 1.00 0.00 C ATOM 921 CG LYS A 58 3.564 -11.263 -2.148 1.00 0.00 C ATOM 922 CD LYS A 58 4.205 -12.392 -2.954 1.00 0.00 C ATOM 923 CE LYS A 58 3.713 -13.735 -2.405 1.00 0.00 C ATOM 924 NZ LYS A 58 2.234 -13.845 -2.562 1.00 0.00 N ATOM 0 H LYS A 58 1.196 -9.172 -1.372 1.00 0.00 H new ATOM 0 HA LYS A 58 3.307 -8.772 -1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.854 -9.910 -3.823 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.053 -9.735 -2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.868 -11.328 -1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.478 -11.355 -2.170 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.944 -12.298 -4.008 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.291 -12.333 -2.888 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.204 -14.553 -2.932 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.982 -13.827 -1.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.955 -14.846 -2.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.764 -13.330 -1.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.950 -13.436 -3.475 1.00 0.00 H new ATOM 938 N CYS A 59 2.858 -7.145 -3.668 1.00 0.00 N ATOM 939 CA CYS A 59 3.128 -5.856 -4.384 1.00 0.00 C ATOM 940 C CYS A 59 3.477 -4.714 -3.425 1.00 0.00 C ATOM 941 O CYS A 59 4.446 -4.010 -3.628 1.00 0.00 O ATOM 942 CB CYS A 59 1.899 -5.446 -5.209 1.00 0.00 C ATOM 943 SG CYS A 59 0.392 -4.872 -4.381 1.00 0.00 S ATOM 0 H CYS A 59 2.054 -7.666 -4.018 1.00 0.00 H new ATOM 0 HA CYS A 59 3.987 -6.030 -5.031 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.216 -4.654 -5.888 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.623 -6.302 -5.824 1.00 0.00 H new ATOM 948 N ASN A 60 2.684 -4.558 -2.404 1.00 0.00 N ATOM 949 CA ASN A 60 2.959 -3.469 -1.425 1.00 0.00 C ATOM 950 C ASN A 60 3.920 -3.955 -0.325 1.00 0.00 C ATOM 951 O ASN A 60 3.518 -3.977 0.826 1.00 0.00 O ATOM 952 CB ASN A 60 1.614 -3.012 -0.833 1.00 0.00 C ATOM 953 CG ASN A 60 0.818 -4.167 -0.232 1.00 0.00 C ATOM 954 OD1 ASN A 60 1.172 -5.322 -0.359 1.00 0.00 O ATOM 955 ND2 ASN A 60 -0.269 -3.887 0.434 1.00 0.00 N ATOM 956 OXT ASN A 60 5.028 -4.287 -0.710 1.00 0.00 O ATOM 0 H ASN A 60 1.864 -5.131 -2.205 1.00 0.00 H new ATOM 0 HA ASN A 60 3.446 -2.629 -1.921 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.795 -2.261 -0.064 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.021 -2.533 -1.613 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.821 -4.638 0.848 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.566 -2.917 0.541 1.00 0.00 H new