USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=14 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 22 TYR OH : rot 180:sc= -0.287 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -157:sc= 0.53 (180deg=0.152) USER MOD Set 1.3: A 24 MET CE :methyl -123:sc= -0.74 (180deg=-3.94!) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 173:sc= -0.83 (180deg=-0.925) USER MOD Single : A 4 ASN : amide:sc= -4.48! C(o=-4.5!,f=-3.6!) USER MOD Single : A 5 GLN : amide:sc= -2.21 K(o=-2.2,f=-1.3) USER MOD Single : A 12 LYS NZ :NH3+ 170:sc= -1.54 (180deg=-1.68) USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00116 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -3.2! C(o=-3.2!,f=-3.5!) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00097 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 159:sc= -0.0982 (180deg=-0.606) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -39:sc= 0.992 USER MOD Single : A 46 SER OG : rot -8:sc= -0.125 USER MOD Single : A 50 LYS NZ :NH3+ -175:sc= -0.0658 (180deg=-0.124) USER MOD Single : A 51 TYR OH : rot 132:sc= 0.0428 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -2.53! K(o=-2.5!,f=0.071) USER MOD Single : A 56 THR OG1 : rot -92:sc=-0.00127 USER MOD Single : A 58 LYS NZ :NH3+ 164:sc= -0.0819 (180deg=-0.511) USER MOD Single : A 60 ASN : amide:sc= -9.6! K(o=-9.6!,f=-6.8) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -5.699 -12.583 -3.195 1.00 0.00 N ATOM 2 CA LEU A 1 -4.729 -11.460 -3.077 1.00 0.00 C ATOM 3 C LEU A 1 -4.402 -11.204 -1.611 1.00 0.00 C ATOM 4 O LEU A 1 -5.295 -11.072 -0.799 1.00 0.00 O ATOM 5 CB LEU A 1 -5.319 -10.174 -3.668 1.00 0.00 C ATOM 6 CG LEU A 1 -4.384 -8.974 -3.391 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.030 -9.189 -4.055 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.002 -7.717 -3.975 1.00 0.00 C ATOM 0 H1 LEU A 1 -5.916 -12.750 -4.198 1.00 0.00 H new ATOM 0 H2 LEU A 1 -5.286 -13.443 -2.782 1.00 0.00 H new ATOM 0 H3 LEU A 1 -6.574 -12.341 -2.687 1.00 0.00 H new ATOM 0 HA LEU A 1 -3.827 -11.737 -3.623 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.461 -10.292 -4.742 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -6.301 -9.985 -3.235 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.251 -8.878 -2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.384 -8.335 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.570 -10.095 -3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.165 -9.291 -5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -4.347 -6.867 -3.783 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.131 -7.841 -5.050 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.973 -7.540 -3.512 1.00 0.00 H new ATOM 22 N LYS A 2 -3.135 -11.140 -1.301 1.00 0.00 N ATOM 23 CA LYS A 2 -2.758 -10.887 0.111 1.00 0.00 C ATOM 24 C LYS A 2 -1.457 -10.113 0.069 1.00 0.00 C ATOM 25 O LYS A 2 -0.660 -10.322 -0.818 1.00 0.00 O ATOM 26 CB LYS A 2 -2.610 -12.241 0.815 1.00 0.00 C ATOM 27 CG LYS A 2 -1.511 -13.111 0.189 1.00 0.00 C ATOM 28 CD LYS A 2 -0.172 -12.884 0.913 1.00 0.00 C ATOM 29 CE LYS A 2 0.875 -13.792 0.282 1.00 0.00 C ATOM 30 NZ LYS A 2 1.066 -13.435 -1.153 1.00 0.00 N ATOM 0 H LYS A 2 -2.360 -11.250 -1.955 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.502 -10.312 0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.383 -12.076 1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.560 -12.775 0.773 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.791 -14.163 0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.406 -12.870 -0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.132 -11.840 0.831 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.273 -13.103 1.976 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.820 -13.697 0.817 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.564 -14.833 0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.863 -13.978 -1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.201 -13.660 -1.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.267 -12.418 -1.234 1.00 0.00 H new ATOM 44 N CYS A 3 -1.246 -9.232 1.002 1.00 0.00 N ATOM 45 CA CYS A 3 0.034 -8.478 0.947 1.00 0.00 C ATOM 46 C CYS A 3 0.519 -8.090 2.336 1.00 0.00 C ATOM 47 O CYS A 3 -0.226 -8.084 3.294 1.00 0.00 O ATOM 48 CB CYS A 3 -0.176 -7.233 0.119 1.00 0.00 C ATOM 49 SG CYS A 3 -0.777 -7.390 -1.581 1.00 0.00 S ATOM 0 H CYS A 3 -1.876 -9.006 1.772 1.00 0.00 H new ATOM 0 HA CYS A 3 0.795 -9.117 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.878 -6.596 0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.774 -6.700 0.083 1.00 0.00 H new ATOM 54 N ASN A 4 1.778 -7.771 2.390 1.00 0.00 N ATOM 55 CA ASN A 4 2.400 -7.370 3.679 1.00 0.00 C ATOM 56 C ASN A 4 1.833 -6.084 4.261 1.00 0.00 C ATOM 57 O ASN A 4 1.523 -5.150 3.552 1.00 0.00 O ATOM 58 CB ASN A 4 3.885 -7.163 3.490 1.00 0.00 C ATOM 59 CG ASN A 4 4.137 -5.948 2.573 1.00 0.00 C ATOM 60 OD1 ASN A 4 5.016 -5.151 2.832 1.00 0.00 O ATOM 61 ND2 ASN A 4 3.410 -5.753 1.504 1.00 0.00 N ATOM 0 H ASN A 4 2.409 -7.771 1.589 1.00 0.00 H new ATOM 0 HA ASN A 4 2.182 -8.181 4.373 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.364 -7.005 4.456 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.332 -8.056 3.055 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.587 -4.945 0.908 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.666 -6.409 1.266 1.00 0.00 H new ATOM 68 N GLN A 5 1.714 -6.070 5.559 1.00 0.00 N ATOM 69 CA GLN A 5 1.175 -4.841 6.196 1.00 0.00 C ATOM 70 C GLN A 5 2.418 -4.049 6.602 1.00 0.00 C ATOM 71 O GLN A 5 3.247 -3.850 5.743 1.00 0.00 O ATOM 72 CB GLN A 5 0.278 -5.243 7.398 1.00 0.00 C ATOM 73 CG GLN A 5 0.995 -6.101 8.409 1.00 0.00 C ATOM 74 CD GLN A 5 -0.042 -6.642 9.387 1.00 0.00 C ATOM 75 OE1 GLN A 5 -0.302 -6.063 10.423 1.00 0.00 O ATOM 76 NE2 GLN A 5 -0.658 -7.754 9.089 1.00 0.00 N ATOM 0 H GLN A 5 1.959 -6.833 6.190 1.00 0.00 H new ATOM 0 HA GLN A 5 0.540 -4.238 5.547 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.087 -4.341 7.889 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.595 -5.780 7.028 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.515 -6.920 7.913 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.749 -5.518 8.937 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.440 -8.240 8.219 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.357 -8.136 9.726 1.00 0.00 H new ATOM 85 N LEU A 6 2.602 -3.609 7.817 1.00 0.00 N ATOM 86 CA LEU A 6 3.855 -2.836 8.086 1.00 0.00 C ATOM 87 C LEU A 6 5.235 -3.540 8.014 1.00 0.00 C ATOM 88 O LEU A 6 5.556 -4.158 7.019 1.00 0.00 O ATOM 89 CB LEU A 6 3.681 -2.166 9.463 1.00 0.00 C ATOM 90 CG LEU A 6 2.500 -1.174 9.420 1.00 0.00 C ATOM 91 CD1 LEU A 6 2.261 -0.662 10.841 1.00 0.00 C ATOM 92 CD2 LEU A 6 2.851 0.047 8.537 1.00 0.00 C ATOM 0 H LEU A 6 1.971 -3.741 8.607 1.00 0.00 H new ATOM 0 HA LEU A 6 3.932 -2.155 7.238 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.503 -2.924 10.226 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.596 -1.643 9.741 1.00 0.00 H new ATOM 0 HG LEU A 6 1.623 -1.679 9.015 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.429 0.043 10.839 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.024 -1.501 11.495 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.159 -0.162 11.203 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.007 0.737 8.518 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.724 0.554 8.947 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.069 -0.288 7.523 1.00 0.00 H new ATOM 104 N ILE A 7 6.028 -3.445 9.053 1.00 0.00 N ATOM 105 CA ILE A 7 7.374 -4.095 9.018 1.00 0.00 C ATOM 106 C ILE A 7 7.515 -5.600 9.332 1.00 0.00 C ATOM 107 O ILE A 7 7.943 -6.274 8.415 1.00 0.00 O ATOM 108 CB ILE A 7 8.314 -3.222 9.936 1.00 0.00 C ATOM 109 CG1 ILE A 7 7.593 -1.990 10.591 1.00 0.00 C ATOM 110 CG2 ILE A 7 9.431 -2.674 9.046 1.00 0.00 C ATOM 111 CD1 ILE A 7 6.745 -2.278 11.837 1.00 0.00 C ATOM 0 H ILE A 7 5.804 -2.950 9.916 1.00 0.00 H new ATOM 0 HA ILE A 7 7.652 -4.112 7.964 1.00 0.00 H new ATOM 0 HB ILE A 7 8.666 -3.861 10.746 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.350 -1.253 10.856 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.951 -1.531 9.839 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.106 -2.062 9.644 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.986 -3.503 8.607 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.998 -2.066 8.252 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.299 -1.350 12.196 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.955 -2.986 11.584 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.377 -2.703 12.617 1.00 0.00 H new ATOM 123 N PRO A 8 7.220 -6.127 10.502 1.00 0.00 N ATOM 124 CA PRO A 8 7.343 -7.592 10.794 1.00 0.00 C ATOM 125 C PRO A 8 6.777 -8.441 9.634 1.00 0.00 C ATOM 126 O PRO A 8 6.109 -7.920 8.764 1.00 0.00 O ATOM 127 CB PRO A 8 6.571 -7.771 12.093 1.00 0.00 C ATOM 128 CG PRO A 8 6.811 -6.444 12.817 1.00 0.00 C ATOM 129 CD PRO A 8 6.753 -5.389 11.701 1.00 0.00 C ATOM 0 HA PRO A 8 8.375 -7.927 10.893 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.511 -7.947 11.912 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.941 -8.619 12.670 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.051 -6.262 13.577 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.776 -6.436 13.323 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.743 -5.003 11.566 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.394 -4.535 11.922 1.00 0.00 H new ATOM 137 N PRO A 9 7.023 -9.725 9.618 1.00 0.00 N ATOM 138 CA PRO A 9 6.505 -10.580 8.530 1.00 0.00 C ATOM 139 C PRO A 9 5.001 -10.542 8.390 1.00 0.00 C ATOM 140 O PRO A 9 4.508 -11.045 7.405 1.00 0.00 O ATOM 141 CB PRO A 9 6.988 -11.988 8.834 1.00 0.00 C ATOM 142 CG PRO A 9 7.248 -11.935 10.363 1.00 0.00 C ATOM 143 CD PRO A 9 7.798 -10.508 10.612 1.00 0.00 C ATOM 0 HA PRO A 9 6.876 -10.214 7.573 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.240 -12.738 8.576 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.892 -12.235 8.278 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.333 -12.112 10.928 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.965 -12.696 10.671 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.619 -10.170 11.633 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.872 -10.445 10.439 1.00 0.00 H new ATOM 151 N PHE A 10 4.295 -9.966 9.328 1.00 0.00 N ATOM 152 CA PHE A 10 2.826 -9.973 9.136 1.00 0.00 C ATOM 153 C PHE A 10 2.302 -9.377 7.834 1.00 0.00 C ATOM 154 O PHE A 10 2.892 -8.529 7.193 1.00 0.00 O ATOM 155 CB PHE A 10 2.150 -9.279 10.349 1.00 0.00 C ATOM 156 CG PHE A 10 2.620 -7.872 10.688 1.00 0.00 C ATOM 157 CD1 PHE A 10 3.484 -7.153 9.901 1.00 0.00 C ATOM 158 CD2 PHE A 10 2.136 -7.316 11.847 1.00 0.00 C ATOM 159 CE1 PHE A 10 3.865 -5.876 10.274 1.00 0.00 C ATOM 160 CE2 PHE A 10 2.507 -6.048 12.228 1.00 0.00 C ATOM 161 CZ PHE A 10 3.372 -5.328 11.440 1.00 0.00 C ATOM 0 H PHE A 10 4.651 -9.516 10.172 1.00 0.00 H new ATOM 0 HA PHE A 10 2.560 -11.028 9.065 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.076 -9.242 10.164 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.301 -9.908 11.227 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.868 -7.585 8.988 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.456 -7.882 12.467 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.546 -5.311 9.655 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.121 -5.620 13.141 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.666 -4.331 11.734 1.00 0.00 H new ATOM 171 N TRP A 11 1.163 -9.906 7.493 1.00 0.00 N ATOM 172 CA TRP A 11 0.437 -9.513 6.270 1.00 0.00 C ATOM 173 C TRP A 11 -1.039 -9.837 6.473 1.00 0.00 C ATOM 174 O TRP A 11 -1.449 -10.202 7.557 1.00 0.00 O ATOM 175 CB TRP A 11 1.061 -10.316 5.167 1.00 0.00 C ATOM 176 CG TRP A 11 0.961 -11.804 5.506 1.00 0.00 C ATOM 177 CD1 TRP A 11 1.864 -12.465 6.270 1.00 0.00 C ATOM 178 CD2 TRP A 11 0.008 -12.670 5.124 1.00 0.00 C ATOM 179 NE1 TRP A 11 1.404 -13.693 6.306 1.00 0.00 N ATOM 180 CE2 TRP A 11 0.277 -13.926 5.638 1.00 0.00 C ATOM 181 CE3 TRP A 11 -1.105 -12.456 4.343 1.00 0.00 C ATOM 182 CZ2 TRP A 11 -0.591 -14.967 5.360 1.00 0.00 C ATOM 183 CZ3 TRP A 11 -1.962 -13.494 4.072 1.00 0.00 C ATOM 184 CH2 TRP A 11 -1.710 -14.746 4.576 1.00 0.00 C ATOM 0 H TRP A 11 0.691 -10.625 8.041 1.00 0.00 H new ATOM 0 HA TRP A 11 0.500 -8.451 6.033 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.556 -10.112 4.223 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.105 -10.030 5.039 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.754 -12.073 6.739 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.885 -14.431 6.820 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.304 -11.472 3.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.395 -15.953 5.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.836 -13.325 3.461 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.386 -15.560 4.360 1.00 0.00 H new ATOM 195 N LYS A 12 -1.804 -9.697 5.428 1.00 0.00 N ATOM 196 CA LYS A 12 -3.256 -9.998 5.548 1.00 0.00 C ATOM 197 C LYS A 12 -3.830 -10.281 4.171 1.00 0.00 C ATOM 198 O LYS A 12 -3.278 -9.887 3.164 1.00 0.00 O ATOM 199 CB LYS A 12 -4.030 -8.809 6.155 1.00 0.00 C ATOM 200 CG LYS A 12 -4.261 -7.646 5.149 1.00 0.00 C ATOM 201 CD LYS A 12 -2.940 -7.031 4.665 1.00 0.00 C ATOM 202 CE LYS A 12 -3.239 -5.937 3.629 1.00 0.00 C ATOM 203 NZ LYS A 12 -4.098 -4.875 4.222 1.00 0.00 N ATOM 0 H LYS A 12 -1.492 -9.391 4.506 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.362 -10.864 6.202 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.995 -9.161 6.520 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.482 -8.430 7.018 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.824 -8.015 4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.868 -6.874 5.621 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.391 -6.610 5.507 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.307 -7.801 4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.306 -5.501 3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.737 -6.374 2.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.151 -4.067 3.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.054 -5.252 4.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.690 -4.564 5.127 1.00 0.00 H new ATOM 217 N THR A 13 -4.937 -10.968 4.175 1.00 0.00 N ATOM 218 CA THR A 13 -5.581 -11.295 2.878 1.00 0.00 C ATOM 219 C THR A 13 -6.605 -10.212 2.562 1.00 0.00 C ATOM 220 O THR A 13 -7.506 -9.940 3.330 1.00 0.00 O ATOM 221 CB THR A 13 -6.260 -12.657 2.979 1.00 0.00 C ATOM 222 OG1 THR A 13 -5.179 -13.565 3.111 1.00 0.00 O ATOM 223 CG2 THR A 13 -6.892 -13.007 1.630 1.00 0.00 C ATOM 0 H THR A 13 -5.416 -11.312 5.007 1.00 0.00 H new ATOM 0 HA THR A 13 -4.838 -11.336 2.082 1.00 0.00 H new ATOM 0 HB THR A 13 -7.002 -12.679 3.777 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.526 -14.478 3.185 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.379 -13.980 1.698 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.630 -12.250 1.367 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.118 -13.041 0.863 1.00 0.00 H new ATOM 231 N CYS A 14 -6.421 -9.624 1.416 1.00 0.00 N ATOM 232 CA CYS A 14 -7.336 -8.542 0.966 1.00 0.00 C ATOM 233 C CYS A 14 -8.715 -9.129 0.607 1.00 0.00 C ATOM 234 O CYS A 14 -8.789 -10.114 -0.101 1.00 0.00 O ATOM 235 CB CYS A 14 -6.652 -7.883 -0.218 1.00 0.00 C ATOM 236 SG CYS A 14 -5.029 -7.175 0.163 1.00 0.00 S ATOM 0 H CYS A 14 -5.668 -9.849 0.765 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.524 -7.803 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.537 -8.620 -1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.298 -7.095 -0.604 1.00 0.00 H new ATOM 241 N PRO A 15 -9.770 -8.520 1.096 1.00 0.00 N ATOM 242 CA PRO A 15 -11.163 -8.975 0.842 1.00 0.00 C ATOM 243 C PRO A 15 -11.685 -8.723 -0.575 1.00 0.00 C ATOM 244 O PRO A 15 -11.040 -8.101 -1.396 1.00 0.00 O ATOM 245 CB PRO A 15 -11.969 -8.252 1.911 1.00 0.00 C ATOM 246 CG PRO A 15 -11.228 -6.907 2.019 1.00 0.00 C ATOM 247 CD PRO A 15 -9.739 -7.310 1.961 1.00 0.00 C ATOM 0 HA PRO A 15 -11.239 -10.061 0.902 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.011 -8.121 1.617 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -11.970 -8.794 2.857 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.494 -6.236 1.203 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -11.468 -6.390 2.948 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.121 -6.521 1.534 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.338 -7.528 2.951 1.00 0.00 H new ATOM 255 N LYS A 16 -12.867 -9.234 -0.800 1.00 0.00 N ATOM 256 CA LYS A 16 -13.521 -9.081 -2.129 1.00 0.00 C ATOM 257 C LYS A 16 -13.849 -7.614 -2.399 1.00 0.00 C ATOM 258 O LYS A 16 -14.153 -6.861 -1.494 1.00 0.00 O ATOM 259 CB LYS A 16 -14.801 -9.925 -2.141 1.00 0.00 C ATOM 260 CG LYS A 16 -15.501 -9.826 -3.510 1.00 0.00 C ATOM 261 CD LYS A 16 -14.602 -10.402 -4.616 1.00 0.00 C ATOM 262 CE LYS A 16 -15.336 -10.279 -5.949 1.00 0.00 C ATOM 263 NZ LYS A 16 -14.469 -10.794 -7.046 1.00 0.00 N ATOM 0 H LYS A 16 -13.411 -9.755 -0.112 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.845 -9.421 -2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.559 -10.966 -1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -15.476 -9.584 -1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -16.446 -10.368 -3.482 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -15.737 -8.785 -3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -13.655 -9.863 -4.654 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -14.367 -11.446 -4.408 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.269 -10.841 -5.915 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -15.598 -9.238 -6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.970 -10.710 -7.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.590 -10.239 -7.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -14.241 -11.793 -6.868 1.00 0.00 H new ATOM 277 N GLY A 17 -13.776 -7.257 -3.652 1.00 0.00 N ATOM 278 CA GLY A 17 -14.064 -5.857 -4.071 1.00 0.00 C ATOM 279 C GLY A 17 -12.728 -5.137 -4.018 1.00 0.00 C ATOM 280 O GLY A 17 -12.262 -4.573 -4.987 1.00 0.00 O ATOM 0 H GLY A 17 -13.525 -7.887 -4.414 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.487 -5.827 -5.075 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.789 -5.389 -3.405 1.00 0.00 H new ATOM 284 N LYS A 18 -12.157 -5.191 -2.848 1.00 0.00 N ATOM 285 CA LYS A 18 -10.857 -4.564 -2.586 1.00 0.00 C ATOM 286 C LYS A 18 -9.776 -5.574 -2.950 1.00 0.00 C ATOM 287 O LYS A 18 -8.917 -5.900 -2.154 1.00 0.00 O ATOM 288 CB LYS A 18 -10.781 -4.215 -1.114 1.00 0.00 C ATOM 289 CG LYS A 18 -11.856 -3.182 -0.812 1.00 0.00 C ATOM 290 CD LYS A 18 -13.255 -3.761 -0.803 1.00 0.00 C ATOM 291 CE LYS A 18 -14.198 -2.777 -0.116 1.00 0.00 C ATOM 292 NZ LYS A 18 -15.581 -3.335 -0.110 1.00 0.00 N ATOM 0 H LYS A 18 -12.563 -5.664 -2.041 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.723 -3.655 -3.172 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.929 -5.106 -0.504 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.795 -3.820 -0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.652 -2.728 0.157 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.804 -2.386 -1.555 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.589 -3.953 -1.823 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.263 -4.717 -0.280 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.865 -2.591 0.905 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.183 -1.819 -0.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.224 -2.665 0.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.896 -3.491 -1.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.589 -4.239 0.405 1.00 0.00 H new ATOM 306 N ASN A 19 -9.858 -6.040 -4.164 1.00 0.00 N ATOM 307 CA ASN A 19 -8.871 -7.034 -4.655 1.00 0.00 C ATOM 308 C ASN A 19 -7.619 -6.330 -5.169 1.00 0.00 C ATOM 309 O ASN A 19 -6.988 -6.800 -6.096 1.00 0.00 O ATOM 310 CB ASN A 19 -9.523 -7.830 -5.770 1.00 0.00 C ATOM 311 CG ASN A 19 -10.858 -8.356 -5.247 1.00 0.00 C ATOM 312 OD1 ASN A 19 -10.914 -9.084 -4.276 1.00 0.00 O ATOM 313 ND2 ASN A 19 -11.953 -8.010 -5.866 1.00 0.00 N ATOM 0 H ASN A 19 -10.573 -5.771 -4.840 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.571 -7.698 -3.844 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.677 -7.203 -6.648 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.881 -8.655 -6.077 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -12.856 -8.351 -5.535 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.907 -7.399 -6.681 1.00 0.00 H new ATOM 320 N LEU A 20 -7.290 -5.220 -4.562 1.00 0.00 N ATOM 321 CA LEU A 20 -6.081 -4.472 -4.999 1.00 0.00 C ATOM 322 C LEU A 20 -5.314 -3.969 -3.780 1.00 0.00 C ATOM 323 O LEU A 20 -5.875 -3.384 -2.875 1.00 0.00 O ATOM 324 CB LEU A 20 -6.501 -3.287 -5.872 1.00 0.00 C ATOM 325 CG LEU A 20 -7.004 -3.788 -7.245 1.00 0.00 C ATOM 326 CD1 LEU A 20 -8.534 -3.983 -7.257 1.00 0.00 C ATOM 327 CD2 LEU A 20 -6.607 -2.778 -8.327 1.00 0.00 C ATOM 0 H LEU A 20 -7.805 -4.803 -3.787 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.436 -5.135 -5.576 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.287 -2.719 -5.374 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.658 -2.611 -6.010 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.544 -4.756 -7.442 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.848 -4.336 -8.239 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.813 -4.717 -6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.023 -3.034 -7.039 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.960 -3.127 -9.298 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.057 -1.810 -8.104 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.522 -2.677 -8.350 1.00 0.00 H new ATOM 339 N CYS A 21 -4.035 -4.220 -3.803 1.00 0.00 N ATOM 340 CA CYS A 21 -3.162 -3.790 -2.676 1.00 0.00 C ATOM 341 C CYS A 21 -2.538 -2.420 -2.895 1.00 0.00 C ATOM 342 O CYS A 21 -2.018 -2.123 -3.952 1.00 0.00 O ATOM 343 CB CYS A 21 -2.070 -4.839 -2.502 1.00 0.00 C ATOM 344 SG CYS A 21 -2.535 -6.411 -1.732 1.00 0.00 S ATOM 0 H CYS A 21 -3.554 -4.708 -4.559 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.777 -3.703 -1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.653 -5.057 -3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.271 -4.397 -1.907 1.00 0.00 H new ATOM 349 N TYR A 22 -2.614 -1.616 -1.870 1.00 0.00 N ATOM 350 CA TYR A 22 -2.032 -0.250 -1.973 1.00 0.00 C ATOM 351 C TYR A 22 -1.704 0.335 -0.640 1.00 0.00 C ATOM 352 O TYR A 22 -2.212 -0.089 0.372 1.00 0.00 O ATOM 353 CB TYR A 22 -2.960 0.844 -2.534 1.00 0.00 C ATOM 354 CG TYR A 22 -3.429 1.751 -1.337 1.00 0.00 C ATOM 355 CD1 TYR A 22 -4.364 1.281 -0.437 1.00 0.00 C ATOM 356 CD2 TYR A 22 -2.908 3.030 -1.114 1.00 0.00 C ATOM 357 CE1 TYR A 22 -4.775 2.036 0.640 1.00 0.00 C ATOM 358 CE2 TYR A 22 -3.321 3.795 -0.021 1.00 0.00 C ATOM 359 CZ TYR A 22 -4.264 3.295 0.855 1.00 0.00 C ATOM 360 OH TYR A 22 -4.689 4.051 1.927 1.00 0.00 O ATOM 0 H TYR A 22 -3.049 -1.843 -0.976 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.185 -0.452 -2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.436 1.441 -3.281 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.820 0.395 -3.031 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.784 0.296 -0.581 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.175 3.432 -1.798 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.508 1.634 1.324 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.903 4.778 0.139 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.222 4.913 1.925 1.00 0.00 H new ATOM 370 N LYS A 23 -0.828 1.289 -0.722 1.00 0.00 N ATOM 371 CA LYS A 23 -0.398 2.037 0.455 1.00 0.00 C ATOM 372 C LYS A 23 0.519 3.205 0.219 1.00 0.00 C ATOM 373 O LYS A 23 0.343 3.811 -0.817 1.00 0.00 O ATOM 374 CB LYS A 23 0.058 1.123 1.516 1.00 0.00 C ATOM 375 CG LYS A 23 -1.104 1.226 2.566 1.00 0.00 C ATOM 376 CD LYS A 23 -1.826 2.528 2.502 1.00 0.00 C ATOM 377 CE LYS A 23 -2.718 2.655 3.747 1.00 0.00 C ATOM 378 NZ LYS A 23 -3.753 1.584 3.743 1.00 0.00 N ATOM 0 H LYS A 23 -0.384 1.582 -1.593 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.295 2.549 0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.186 0.105 1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.015 1.433 1.936 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.812 0.414 2.398 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.696 1.091 3.568 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.115 3.353 2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.430 2.581 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.110 2.582 4.649 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.196 3.634 3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.561 1.880 4.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.074 1.415 2.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.348 0.708 4.131 1.00 0.00 H new ATOM 392 N MET A 24 1.451 3.559 1.062 1.00 0.00 N ATOM 393 CA MET A 24 2.264 4.754 0.687 1.00 0.00 C ATOM 394 C MET A 24 3.731 4.777 1.074 1.00 0.00 C ATOM 395 O MET A 24 4.182 4.153 2.014 1.00 0.00 O ATOM 396 CB MET A 24 1.642 6.012 1.302 1.00 0.00 C ATOM 397 CG MET A 24 0.166 6.175 0.937 1.00 0.00 C ATOM 398 SD MET A 24 -0.698 7.622 1.601 1.00 0.00 S ATOM 399 CE MET A 24 -2.073 6.809 2.455 1.00 0.00 C ATOM 0 H MET A 24 1.678 3.104 1.946 1.00 0.00 H new ATOM 0 HA MET A 24 2.244 4.711 -0.402 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.742 5.970 2.387 1.00 0.00 H new ATOM 0 HB3 MET A 24 2.195 6.889 0.965 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.088 6.205 -0.150 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.365 5.283 1.270 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.018 7.192 2.069 1.00 0.00 H new ATOM 0 HE2 MET A 24 -2.021 5.733 2.286 1.00 0.00 H new ATOM 0 HE3 MET A 24 -2.009 7.012 3.524 1.00 0.00 H new ATOM 409 N THR A 25 4.398 5.555 0.264 1.00 0.00 N ATOM 410 CA THR A 25 5.856 5.787 0.398 1.00 0.00 C ATOM 411 C THR A 25 5.961 7.293 0.595 1.00 0.00 C ATOM 412 O THR A 25 5.133 8.026 0.093 1.00 0.00 O ATOM 413 CB THR A 25 6.589 5.404 -0.864 1.00 0.00 C ATOM 414 OG1 THR A 25 5.998 6.205 -1.877 1.00 0.00 O ATOM 415 CG2 THR A 25 6.286 3.960 -1.269 1.00 0.00 C ATOM 0 H THR A 25 3.969 6.056 -0.514 1.00 0.00 H new ATOM 0 HA THR A 25 6.291 5.200 1.207 1.00 0.00 H new ATOM 0 HB THR A 25 7.663 5.527 -0.726 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.426 6.013 -2.737 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.830 3.716 -2.182 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.596 3.286 -0.471 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.216 3.848 -1.443 1.00 0.00 H new ATOM 423 N MET A 26 6.964 7.729 1.300 1.00 0.00 N ATOM 424 CA MET A 26 7.094 9.198 1.522 1.00 0.00 C ATOM 425 C MET A 26 7.966 9.859 0.480 1.00 0.00 C ATOM 426 O MET A 26 9.161 9.629 0.437 1.00 0.00 O ATOM 427 CB MET A 26 7.701 9.470 2.892 1.00 0.00 C ATOM 428 CG MET A 26 6.778 8.901 3.972 1.00 0.00 C ATOM 429 SD MET A 26 7.287 9.117 5.694 1.00 0.00 S ATOM 430 CE MET A 26 6.464 10.704 5.974 1.00 0.00 C ATOM 0 H MET A 26 7.687 7.149 1.725 1.00 0.00 H new ATOM 0 HA MET A 26 6.089 9.615 1.453 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.688 9.014 2.963 1.00 0.00 H new ATOM 0 HB3 MET A 26 7.834 10.542 3.038 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.795 9.357 3.851 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.659 7.833 3.786 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.648 11.034 6.996 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.856 11.445 5.277 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.391 10.590 5.817 1.00 0.00 H new ATOM 440 N ARG A 27 7.305 10.657 -0.318 1.00 0.00 N ATOM 441 CA ARG A 27 7.977 11.403 -1.400 1.00 0.00 C ATOM 442 C ARG A 27 8.587 12.667 -0.812 1.00 0.00 C ATOM 443 O ARG A 27 9.381 13.331 -1.448 1.00 0.00 O ATOM 444 CB ARG A 27 6.952 11.755 -2.474 1.00 0.00 C ATOM 445 CG ARG A 27 6.363 10.466 -3.057 1.00 0.00 C ATOM 446 CD ARG A 27 7.069 10.075 -4.371 1.00 0.00 C ATOM 447 NE ARG A 27 8.541 9.941 -4.174 1.00 0.00 N ATOM 448 CZ ARG A 27 9.290 9.586 -5.184 1.00 0.00 C ATOM 449 NH1 ARG A 27 8.739 9.354 -6.345 1.00 0.00 N ATOM 450 NH2 ARG A 27 10.577 9.473 -5.000 1.00 0.00 N ATOM 0 H ARG A 27 6.300 10.820 -0.255 1.00 0.00 H new ATOM 0 HA ARG A 27 8.765 10.800 -1.851 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.159 12.370 -2.048 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.422 12.342 -3.263 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.463 9.657 -2.333 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.297 10.600 -3.240 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.662 9.133 -4.739 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.869 10.829 -5.133 1.00 0.00 H new ATOM 0 HE ARG A 27 8.958 10.124 -3.261 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.730 9.450 -6.459 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.318 9.077 -7.138 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.979 9.661 -4.082 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.181 9.197 -5.775 1.00 0.00 H new ATOM 464 N ALA A 28 8.187 12.970 0.396 1.00 0.00 N ATOM 465 CA ALA A 28 8.727 14.175 1.068 1.00 0.00 C ATOM 466 C ALA A 28 10.208 13.859 1.243 1.00 0.00 C ATOM 467 O ALA A 28 11.080 14.693 1.097 1.00 0.00 O ATOM 468 CB ALA A 28 8.041 14.346 2.420 1.00 0.00 C ATOM 0 H ALA A 28 7.511 12.433 0.940 1.00 0.00 H new ATOM 0 HA ALA A 28 8.567 15.099 0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.435 15.232 2.919 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.967 14.461 2.271 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.230 13.468 3.037 1.00 0.00 H new ATOM 515 N VAL A 32 9.898 6.645 1.507 1.00 0.00 N ATOM 516 CA VAL A 32 9.846 5.826 2.762 1.00 0.00 C ATOM 517 C VAL A 32 8.512 5.075 2.908 1.00 0.00 C ATOM 518 O VAL A 32 7.494 5.707 3.094 1.00 0.00 O ATOM 519 CB VAL A 32 10.039 6.742 3.972 1.00 0.00 C ATOM 520 CG1 VAL A 32 10.115 5.888 5.242 1.00 0.00 C ATOM 521 CG2 VAL A 32 11.352 7.514 3.809 1.00 0.00 C ATOM 0 HA VAL A 32 10.643 5.085 2.707 1.00 0.00 H new ATOM 0 HB VAL A 32 9.204 7.439 4.045 1.00 0.00 H new ATOM 0 HG11 VAL A 32 10.253 6.535 6.108 1.00 0.00 H new ATOM 0 HG12 VAL A 32 9.191 5.322 5.355 1.00 0.00 H new ATOM 0 HG13 VAL A 32 10.956 5.199 5.167 1.00 0.00 H new ATOM 0 HG21 VAL A 32 11.498 8.170 4.667 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.182 6.811 3.745 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.312 8.112 2.899 1.00 0.00 H new ATOM 531 N PRO A 33 8.517 3.765 2.842 1.00 0.00 N ATOM 532 CA PRO A 33 7.269 2.972 2.967 1.00 0.00 C ATOM 533 C PRO A 33 6.673 3.062 4.369 1.00 0.00 C ATOM 534 O PRO A 33 6.999 2.284 5.244 1.00 0.00 O ATOM 535 CB PRO A 33 7.685 1.567 2.572 1.00 0.00 C ATOM 536 CG PRO A 33 9.151 1.506 3.041 1.00 0.00 C ATOM 537 CD PRO A 33 9.707 2.889 2.652 1.00 0.00 C ATOM 0 HA PRO A 33 6.465 3.341 2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 33 7.071 0.810 3.061 1.00 0.00 H new ATOM 0 HB3 PRO A 33 7.596 1.405 1.498 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.223 1.331 4.115 1.00 0.00 H new ATOM 0 HG3 PRO A 33 9.697 0.701 2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 33 10.540 3.188 3.289 1.00 0.00 H new ATOM 0 HD3 PRO A 33 10.069 2.909 1.624 1.00 0.00 H new ATOM 545 N VAL A 34 5.808 4.022 4.536 1.00 0.00 N ATOM 546 CA VAL A 34 5.161 4.209 5.862 1.00 0.00 C ATOM 547 C VAL A 34 3.837 3.455 5.892 1.00 0.00 C ATOM 548 O VAL A 34 3.569 2.725 6.826 1.00 0.00 O ATOM 549 CB VAL A 34 4.994 5.738 6.079 1.00 0.00 C ATOM 550 CG1 VAL A 34 4.324 6.428 4.879 1.00 0.00 C ATOM 551 CG2 VAL A 34 4.177 5.996 7.351 1.00 0.00 C ATOM 0 H VAL A 34 5.522 4.683 3.814 1.00 0.00 H new ATOM 0 HA VAL A 34 5.763 3.805 6.676 1.00 0.00 H new ATOM 0 HB VAL A 34 5.992 6.164 6.184 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.230 7.495 5.079 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.932 6.278 3.987 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.334 6.000 4.719 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.063 7.070 7.499 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.193 5.537 7.251 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.693 5.565 8.209 1.00 0.00 H new ATOM 561 N LYS A 35 3.039 3.637 4.880 1.00 0.00 N ATOM 562 CA LYS A 35 1.733 2.918 4.850 1.00 0.00 C ATOM 563 C LYS A 35 1.910 1.622 4.046 1.00 0.00 C ATOM 564 O LYS A 35 2.773 1.559 3.192 1.00 0.00 O ATOM 565 CB LYS A 35 0.610 3.711 4.128 1.00 0.00 C ATOM 566 CG LYS A 35 -0.114 4.804 4.890 1.00 0.00 C ATOM 567 CD LYS A 35 0.852 5.908 5.292 1.00 0.00 C ATOM 568 CE LYS A 35 0.099 6.982 6.081 1.00 0.00 C ATOM 569 NZ LYS A 35 -0.462 6.400 7.333 1.00 0.00 N ATOM 0 H LYS A 35 3.228 4.243 4.082 1.00 0.00 H new ATOM 0 HA LYS A 35 1.446 2.758 5.889 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.045 4.162 3.236 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.137 2.993 3.790 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.911 5.218 4.273 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.585 4.384 5.779 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.660 5.497 5.897 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.309 6.347 4.405 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.772 7.805 6.323 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.704 7.396 5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.650 7.161 8.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.349 5.902 7.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.221 5.730 7.741 1.00 0.00 H new ATOM 583 N ARG A 36 1.088 0.644 4.354 1.00 0.00 N ATOM 584 CA ARG A 36 1.078 -0.706 3.678 1.00 0.00 C ATOM 585 C ARG A 36 -0.336 -1.341 3.987 1.00 0.00 C ATOM 586 O ARG A 36 -0.573 -1.743 5.108 1.00 0.00 O ATOM 587 CB ARG A 36 2.207 -1.589 4.265 1.00 0.00 C ATOM 588 CG ARG A 36 3.601 -1.017 3.908 1.00 0.00 C ATOM 589 CD ARG A 36 4.700 -2.027 4.232 1.00 0.00 C ATOM 590 NE ARG A 36 5.976 -1.571 3.607 1.00 0.00 N ATOM 591 CZ ARG A 36 6.205 -1.790 2.338 1.00 0.00 C ATOM 592 NH1 ARG A 36 5.313 -2.411 1.615 1.00 0.00 N ATOM 593 NH2 ARG A 36 7.332 -1.380 1.826 1.00 0.00 N ATOM 0 H ARG A 36 0.384 0.730 5.087 1.00 0.00 H new ATOM 0 HA ARG A 36 1.245 -0.624 2.604 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.101 -1.649 5.348 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.117 -2.605 3.879 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.635 -0.763 2.848 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.774 -0.094 4.462 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.821 -2.119 5.311 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.428 -3.013 3.856 1.00 0.00 H new ATOM 0 HE ARG A 36 6.673 -1.086 4.172 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.440 -2.724 2.040 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.489 -2.583 0.625 1.00 0.00 H new ATOM 0 HH21 ARG A 36 8.014 -0.899 2.413 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.532 -1.540 0.839 1.00 0.00 H new ATOM 607 N GLY A 37 -1.238 -1.424 3.019 1.00 0.00 N ATOM 608 CA GLY A 37 -2.618 -2.008 3.253 1.00 0.00 C ATOM 609 C GLY A 37 -3.425 -2.323 1.965 1.00 0.00 C ATOM 610 O GLY A 37 -2.853 -2.420 0.905 1.00 0.00 O ATOM 0 H GLY A 37 -1.074 -1.107 2.063 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.514 -2.926 3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.193 -1.310 3.862 1.00 0.00 H new ATOM 614 N CYS A 38 -4.729 -2.476 2.051 1.00 0.00 N ATOM 615 CA CYS A 38 -5.535 -2.786 0.809 1.00 0.00 C ATOM 616 C CYS A 38 -6.848 -2.018 0.557 1.00 0.00 C ATOM 617 O CYS A 38 -7.599 -1.695 1.456 1.00 0.00 O ATOM 618 CB CYS A 38 -5.904 -4.276 0.776 1.00 0.00 C ATOM 619 SG CYS A 38 -5.132 -5.278 -0.518 1.00 0.00 S ATOM 0 H CYS A 38 -5.269 -2.402 2.913 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.849 -2.458 0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.647 -4.711 1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.986 -4.356 0.668 1.00 0.00 H new ATOM 624 N ILE A 39 -7.043 -1.766 -0.715 1.00 0.00 N ATOM 625 CA ILE A 39 -8.234 -1.039 -1.269 1.00 0.00 C ATOM 626 C ILE A 39 -8.756 -1.740 -2.547 1.00 0.00 C ATOM 627 O ILE A 39 -8.553 -2.916 -2.784 1.00 0.00 O ATOM 628 CB ILE A 39 -7.816 0.370 -1.637 1.00 0.00 C ATOM 629 CG1 ILE A 39 -6.645 0.222 -2.616 1.00 0.00 C ATOM 630 CG2 ILE A 39 -7.431 1.064 -0.420 1.00 0.00 C ATOM 631 CD1 ILE A 39 -6.300 1.584 -3.210 1.00 0.00 C ATOM 0 H ILE A 39 -6.382 -2.054 -1.436 1.00 0.00 H new ATOM 0 HA ILE A 39 -9.022 -1.031 -0.516 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.612 0.950 -2.104 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.778 -0.192 -2.102 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.908 -0.477 -3.410 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -7.126 2.082 -0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.278 1.093 0.266 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.600 0.539 0.051 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.468 1.477 -3.906 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.167 1.980 -3.739 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.019 2.269 -2.410 1.00 0.00 H new ATOM 643 N ASP A 40 -9.407 -0.914 -3.323 1.00 0.00 N ATOM 644 CA ASP A 40 -10.034 -1.242 -4.621 1.00 0.00 C ATOM 645 C ASP A 40 -9.148 -0.418 -5.535 1.00 0.00 C ATOM 646 O ASP A 40 -8.367 -0.954 -6.291 1.00 0.00 O ATOM 647 CB ASP A 40 -11.471 -0.742 -4.652 1.00 0.00 C ATOM 648 CG ASP A 40 -11.994 -0.945 -6.071 1.00 0.00 C ATOM 649 OD1 ASP A 40 -12.392 -2.066 -6.341 1.00 0.00 O ATOM 650 OD2 ASP A 40 -11.961 0.032 -6.800 1.00 0.00 O ATOM 0 H ASP A 40 -9.533 0.066 -3.072 1.00 0.00 H new ATOM 0 HA ASP A 40 -10.096 -2.302 -4.868 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -12.083 -1.289 -3.935 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -11.517 0.311 -4.373 1.00 0.00 H new ATOM 655 N VAL A 41 -9.280 0.879 -5.460 1.00 0.00 N ATOM 656 CA VAL A 41 -8.391 1.685 -6.345 1.00 0.00 C ATOM 657 C VAL A 41 -7.949 2.997 -5.703 1.00 0.00 C ATOM 658 O VAL A 41 -8.665 3.681 -4.999 1.00 0.00 O ATOM 659 CB VAL A 41 -9.096 1.970 -7.677 1.00 0.00 C ATOM 660 CG1 VAL A 41 -10.241 2.974 -7.502 1.00 0.00 C ATOM 661 CG2 VAL A 41 -8.004 2.537 -8.609 1.00 0.00 C ATOM 0 H VAL A 41 -9.926 1.393 -4.861 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.492 1.093 -6.516 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.549 1.067 -8.086 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.718 3.153 -8.465 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.974 2.572 -6.803 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.846 3.912 -7.113 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.438 2.764 -9.583 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.592 3.448 -8.174 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.210 1.800 -8.729 1.00 0.00 H new ATOM 671 N CYS A 42 -6.713 3.255 -6.019 1.00 0.00 N ATOM 672 CA CYS A 42 -5.941 4.444 -5.567 1.00 0.00 C ATOM 673 C CYS A 42 -6.663 5.799 -5.482 1.00 0.00 C ATOM 674 O CYS A 42 -7.106 6.316 -6.488 1.00 0.00 O ATOM 675 CB CYS A 42 -4.756 4.588 -6.506 1.00 0.00 C ATOM 676 SG CYS A 42 -3.141 4.787 -5.731 1.00 0.00 S ATOM 0 H CYS A 42 -6.168 2.638 -6.620 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.691 4.232 -4.527 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.721 3.709 -7.149 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.934 5.448 -7.152 1.00 0.00 H new ATOM 681 N PRO A 43 -6.774 6.347 -4.296 1.00 0.00 N ATOM 682 CA PRO A 43 -7.439 7.655 -4.093 1.00 0.00 C ATOM 683 C PRO A 43 -6.476 8.767 -4.564 1.00 0.00 C ATOM 684 O PRO A 43 -5.455 8.485 -5.160 1.00 0.00 O ATOM 685 CB PRO A 43 -7.750 7.666 -2.602 1.00 0.00 C ATOM 686 CG PRO A 43 -6.566 6.883 -1.998 1.00 0.00 C ATOM 687 CD PRO A 43 -6.289 5.761 -3.016 1.00 0.00 C ATOM 0 HA PRO A 43 -8.355 7.819 -4.660 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.806 8.681 -2.208 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.704 7.187 -2.385 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.694 7.523 -1.865 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.817 6.477 -1.018 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.229 5.510 -3.062 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.823 4.845 -2.763 1.00 0.00 H new ATOM 695 N LYS A 44 -6.809 10.001 -4.292 1.00 0.00 N ATOM 696 CA LYS A 44 -5.921 11.124 -4.727 1.00 0.00 C ATOM 697 C LYS A 44 -4.544 11.166 -4.048 1.00 0.00 C ATOM 698 O LYS A 44 -4.429 11.492 -2.884 1.00 0.00 O ATOM 699 CB LYS A 44 -6.663 12.443 -4.465 1.00 0.00 C ATOM 700 CG LYS A 44 -5.771 13.661 -4.789 1.00 0.00 C ATOM 701 CD LYS A 44 -5.300 13.612 -6.248 1.00 0.00 C ATOM 702 CE LYS A 44 -4.497 14.880 -6.536 1.00 0.00 C ATOM 703 NZ LYS A 44 -3.990 14.848 -7.936 1.00 0.00 N ATOM 0 H LYS A 44 -7.652 10.281 -3.791 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.710 10.965 -5.785 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.568 12.481 -5.071 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.976 12.486 -3.422 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.326 14.582 -4.611 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.908 13.674 -4.123 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.687 12.727 -6.420 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.155 13.543 -6.921 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.123 15.760 -6.386 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.663 14.960 -5.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.444 15.712 -8.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.378 14.017 -8.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.793 14.792 -8.595 1.00 0.00 H new ATOM 717 N SER A 45 -3.534 10.834 -4.808 1.00 0.00 N ATOM 718 CA SER A 45 -2.144 10.840 -4.260 1.00 0.00 C ATOM 719 C SER A 45 -1.661 12.274 -4.045 1.00 0.00 C ATOM 720 O SER A 45 -2.079 13.175 -4.744 1.00 0.00 O ATOM 721 CB SER A 45 -1.224 10.127 -5.242 1.00 0.00 C ATOM 722 OG SER A 45 -1.802 8.836 -5.345 1.00 0.00 O ATOM 0 H SER A 45 -3.611 10.558 -5.787 1.00 0.00 H new ATOM 0 HA SER A 45 -2.133 10.326 -3.299 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.194 10.633 -6.207 1.00 0.00 H new ATOM 0 HB3 SER A 45 -0.199 10.082 -4.874 1.00 0.00 H new ATOM 0 HG SER A 45 -2.114 8.546 -4.462 1.00 0.00 H new ATOM 728 N SER A 46 -0.794 12.446 -3.081 1.00 0.00 N ATOM 729 CA SER A 46 -0.261 13.808 -2.787 1.00 0.00 C ATOM 730 C SER A 46 1.171 13.967 -3.303 1.00 0.00 C ATOM 731 O SER A 46 1.880 13.003 -3.505 1.00 0.00 O ATOM 732 CB SER A 46 -0.294 14.017 -1.289 1.00 0.00 C ATOM 733 OG SER A 46 0.605 13.028 -0.816 1.00 0.00 O ATOM 0 H SER A 46 -0.432 11.701 -2.485 1.00 0.00 H new ATOM 0 HA SER A 46 -0.878 14.551 -3.292 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.027 15.021 -1.013 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.296 13.880 -0.883 1.00 0.00 H new ATOM 0 HG SER A 46 0.863 12.440 -1.556 1.00 0.00 H new ATOM 739 N LEU A 47 1.572 15.188 -3.506 1.00 0.00 N ATOM 740 CA LEU A 47 2.956 15.415 -4.007 1.00 0.00 C ATOM 741 C LEU A 47 3.972 14.917 -2.977 1.00 0.00 C ATOM 742 O LEU A 47 4.973 14.319 -3.317 1.00 0.00 O ATOM 743 CB LEU A 47 3.141 16.916 -4.256 1.00 0.00 C ATOM 744 CG LEU A 47 4.590 17.235 -4.680 1.00 0.00 C ATOM 745 CD1 LEU A 47 4.928 16.536 -6.004 1.00 0.00 C ATOM 746 CD2 LEU A 47 4.709 18.745 -4.887 1.00 0.00 C ATOM 0 H LEU A 47 1.014 16.027 -3.350 1.00 0.00 H new ATOM 0 HA LEU A 47 3.114 14.866 -4.935 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.451 17.247 -5.032 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.893 17.471 -3.351 1.00 0.00 H new ATOM 0 HG LEU A 47 5.275 16.887 -3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.954 16.772 -6.288 1.00 0.00 H new ATOM 0 HD12 LEU A 47 4.824 15.458 -5.883 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.247 16.881 -6.782 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.727 18.992 -5.188 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.014 19.061 -5.665 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.471 19.260 -3.956 1.00 0.00 H new ATOM 758 N LEU A 48 3.674 15.180 -1.735 1.00 0.00 N ATOM 759 CA LEU A 48 4.592 14.745 -0.647 1.00 0.00 C ATOM 760 C LEU A 48 4.466 13.252 -0.336 1.00 0.00 C ATOM 761 O LEU A 48 5.320 12.704 0.334 1.00 0.00 O ATOM 762 CB LEU A 48 4.286 15.557 0.627 1.00 0.00 C ATOM 763 CG LEU A 48 4.770 17.036 0.566 1.00 0.00 C ATOM 764 CD1 LEU A 48 6.301 17.096 0.466 1.00 0.00 C ATOM 765 CD2 LEU A 48 4.178 17.790 -0.633 1.00 0.00 C ATOM 0 H LEU A 48 2.837 15.676 -1.428 1.00 0.00 H new ATOM 0 HA LEU A 48 5.612 14.923 -0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.211 15.544 0.804 1.00 0.00 H new ATOM 0 HB3 LEU A 48 4.755 15.067 1.480 1.00 0.00 H new ATOM 0 HG LEU A 48 4.428 17.513 1.484 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.622 18.137 0.424 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.742 16.615 1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.627 16.579 -0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.544 18.817 -0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.479 17.297 -1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.090 17.792 -0.560 1.00 0.00 H new ATOM 777 N ILE A 49 3.426 12.617 -0.815 1.00 0.00 N ATOM 778 CA ILE A 49 3.282 11.156 -0.526 1.00 0.00 C ATOM 779 C ILE A 49 2.677 10.448 -1.736 1.00 0.00 C ATOM 780 O ILE A 49 1.638 10.823 -2.243 1.00 0.00 O ATOM 781 CB ILE A 49 2.338 10.863 0.653 1.00 0.00 C ATOM 782 CG1 ILE A 49 2.685 11.670 1.919 1.00 0.00 C ATOM 783 CG2 ILE A 49 2.572 9.399 0.986 1.00 0.00 C ATOM 784 CD1 ILE A 49 1.996 13.041 1.889 1.00 0.00 C ATOM 0 H ILE A 49 2.686 13.034 -1.380 1.00 0.00 H new ATOM 0 HA ILE A 49 4.285 10.802 -0.285 1.00 0.00 H new ATOM 0 HB ILE A 49 1.317 11.119 0.371 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.372 11.119 2.806 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.765 11.801 1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.934 9.109 1.821 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.334 8.786 0.117 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.617 9.251 1.260 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.252 13.597 2.791 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.330 13.597 1.013 1.00 0.00 H new ATOM 0 HD13 ILE A 49 0.916 12.904 1.842 1.00 0.00 H new ATOM 796 N LYS A 50 3.352 9.416 -2.150 1.00 0.00 N ATOM 797 CA LYS A 50 2.877 8.636 -3.329 1.00 0.00 C ATOM 798 C LYS A 50 2.118 7.403 -2.890 1.00 0.00 C ATOM 799 O LYS A 50 2.559 6.669 -2.029 1.00 0.00 O ATOM 800 CB LYS A 50 4.081 8.226 -4.175 1.00 0.00 C ATOM 801 CG LYS A 50 3.633 7.266 -5.294 1.00 0.00 C ATOM 802 CD LYS A 50 4.849 6.883 -6.150 1.00 0.00 C ATOM 803 CE LYS A 50 5.292 8.070 -7.019 1.00 0.00 C ATOM 804 NZ LYS A 50 6.541 7.715 -7.749 1.00 0.00 N ATOM 0 H LYS A 50 4.214 9.076 -1.724 1.00 0.00 H new ATOM 0 HA LYS A 50 2.203 9.260 -3.916 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.550 9.110 -4.608 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.830 7.743 -3.547 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.181 6.373 -4.863 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.872 7.741 -5.914 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.671 6.570 -5.506 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.601 6.033 -6.785 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.505 8.329 -7.728 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.460 8.948 -6.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.887 8.546 -8.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.265 7.407 -7.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.345 6.944 -8.418 1.00 0.00 H new ATOM 818 N TYR A 51 0.984 7.213 -3.507 1.00 0.00 N ATOM 819 CA TYR A 51 0.162 6.030 -3.151 1.00 0.00 C ATOM 820 C TYR A 51 0.562 4.908 -4.106 1.00 0.00 C ATOM 821 O TYR A 51 0.305 4.971 -5.291 1.00 0.00 O ATOM 822 CB TYR A 51 -1.324 6.366 -3.318 1.00 0.00 C ATOM 823 CG TYR A 51 -1.777 7.550 -2.435 1.00 0.00 C ATOM 824 CD1 TYR A 51 -0.929 8.258 -1.595 1.00 0.00 C ATOM 825 CD2 TYR A 51 -3.103 7.924 -2.488 1.00 0.00 C ATOM 826 CE1 TYR A 51 -1.401 9.308 -0.838 1.00 0.00 C ATOM 827 CE2 TYR A 51 -3.572 8.975 -1.728 1.00 0.00 C ATOM 828 CZ TYR A 51 -2.726 9.674 -0.898 1.00 0.00 C ATOM 829 OH TYR A 51 -3.198 10.727 -0.142 1.00 0.00 O ATOM 0 H TYR A 51 0.598 7.818 -4.232 1.00 0.00 H new ATOM 0 HA TYR A 51 0.325 5.731 -2.116 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.522 6.603 -4.363 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.920 5.487 -3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.114 7.983 -1.534 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.783 7.387 -3.133 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.725 9.848 -0.192 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.614 9.252 -1.785 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.732 11.323 -0.708 1.00 0.00 H new ATOM 839 N MET A 52 1.185 3.904 -3.555 1.00 0.00 N ATOM 840 CA MET A 52 1.627 2.753 -4.390 1.00 0.00 C ATOM 841 C MET A 52 0.497 1.730 -4.480 1.00 0.00 C ATOM 842 O MET A 52 0.393 0.854 -3.649 1.00 0.00 O ATOM 843 CB MET A 52 2.862 2.136 -3.731 1.00 0.00 C ATOM 844 CG MET A 52 3.405 0.995 -4.600 1.00 0.00 C ATOM 845 SD MET A 52 4.876 0.134 -3.990 1.00 0.00 S ATOM 846 CE MET A 52 6.108 1.257 -4.695 1.00 0.00 C ATOM 0 H MET A 52 1.407 3.831 -2.562 1.00 0.00 H new ATOM 0 HA MET A 52 1.876 3.078 -5.400 1.00 0.00 H new ATOM 0 HB2 MET A 52 3.630 2.897 -3.594 1.00 0.00 H new ATOM 0 HB3 MET A 52 2.606 1.760 -2.740 1.00 0.00 H new ATOM 0 HG2 MET A 52 2.611 0.260 -4.731 1.00 0.00 H new ATOM 0 HG3 MET A 52 3.632 1.398 -5.587 1.00 0.00 H new ATOM 0 HE1 MET A 52 7.108 0.909 -4.437 1.00 0.00 H new ATOM 0 HE2 MET A 52 6.001 1.280 -5.779 1.00 0.00 H new ATOM 0 HE3 MET A 52 5.958 2.259 -4.294 1.00 0.00 H new ATOM 856 N CYS A 53 -0.313 1.883 -5.496 1.00 0.00 N ATOM 857 CA CYS A 53 -1.463 0.953 -5.706 1.00 0.00 C ATOM 858 C CYS A 53 -1.174 -0.072 -6.795 1.00 0.00 C ATOM 859 O CYS A 53 -0.410 0.172 -7.708 1.00 0.00 O ATOM 860 CB CYS A 53 -2.685 1.808 -6.063 1.00 0.00 C ATOM 861 SG CYS A 53 -3.155 3.005 -4.791 1.00 0.00 S ATOM 0 H CYS A 53 -0.226 2.620 -6.196 1.00 0.00 H new ATOM 0 HA CYS A 53 -1.646 0.381 -4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -2.481 2.343 -6.991 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.531 1.149 -6.255 1.00 0.00 H new ATOM 866 N CYS A 54 -1.809 -1.204 -6.657 1.00 0.00 N ATOM 867 CA CYS A 54 -1.617 -2.298 -7.652 1.00 0.00 C ATOM 868 C CYS A 54 -2.618 -3.414 -7.354 1.00 0.00 C ATOM 869 O CYS A 54 -3.382 -3.332 -6.413 1.00 0.00 O ATOM 870 CB CYS A 54 -0.229 -2.909 -7.548 1.00 0.00 C ATOM 871 SG CYS A 54 -0.151 -4.460 -6.617 1.00 0.00 S ATOM 0 H CYS A 54 -2.454 -1.419 -5.897 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.755 -1.872 -8.646 1.00 0.00 H new ATOM 0 HB2 CYS A 54 0.151 -3.086 -8.554 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.437 -2.185 -7.078 1.00 0.00 H new ATOM 876 N ASN A 55 -2.574 -4.430 -8.171 1.00 0.00 N ATOM 877 CA ASN A 55 -3.496 -5.584 -7.988 1.00 0.00 C ATOM 878 C ASN A 55 -2.748 -6.791 -7.410 1.00 0.00 C ATOM 879 O ASN A 55 -3.366 -7.700 -6.893 1.00 0.00 O ATOM 880 CB ASN A 55 -4.094 -5.966 -9.336 1.00 0.00 C ATOM 881 CG ASN A 55 -2.977 -6.514 -10.227 1.00 0.00 C ATOM 882 OD1 ASN A 55 -2.931 -7.691 -10.525 1.00 0.00 O ATOM 883 ND2 ASN A 55 -2.059 -5.701 -10.670 1.00 0.00 N ATOM 0 H ASN A 55 -1.935 -4.510 -8.962 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.284 -5.294 -7.293 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.875 -6.715 -9.205 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.559 -5.098 -9.803 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.308 -6.054 -11.263 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.092 -4.712 -10.424 1.00 0.00 H new ATOM 890 N THR A 56 -1.444 -6.777 -7.508 1.00 0.00 N ATOM 891 CA THR A 56 -0.652 -7.920 -6.970 1.00 0.00 C ATOM 892 C THR A 56 -0.168 -7.923 -5.530 1.00 0.00 C ATOM 893 O THR A 56 0.175 -6.940 -4.891 1.00 0.00 O ATOM 894 CB THR A 56 0.564 -8.123 -7.839 1.00 0.00 C ATOM 895 OG1 THR A 56 0.924 -6.831 -8.302 1.00 0.00 O ATOM 896 CG2 THR A 56 0.123 -8.931 -9.025 1.00 0.00 C ATOM 0 H THR A 56 -0.897 -6.029 -7.934 1.00 0.00 H new ATOM 0 HA THR A 56 -1.399 -8.713 -6.984 1.00 0.00 H new ATOM 0 HB THR A 56 1.384 -8.614 -7.315 1.00 0.00 H new ATOM 0 HG1 THR A 56 0.488 -6.659 -9.163 1.00 0.00 H new ATOM 0 HG21 THR A 56 0.974 -9.103 -9.684 1.00 0.00 H new ATOM 0 HG22 THR A 56 -0.273 -9.888 -8.686 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.652 -8.389 -9.567 1.00 0.00 H new ATOM 904 N ASP A 57 -0.162 -9.156 -5.109 1.00 0.00 N ATOM 905 CA ASP A 57 0.259 -9.486 -3.725 1.00 0.00 C ATOM 906 C ASP A 57 1.550 -8.752 -3.400 1.00 0.00 C ATOM 907 O ASP A 57 2.343 -8.463 -4.275 1.00 0.00 O ATOM 908 CB ASP A 57 0.521 -10.978 -3.561 1.00 0.00 C ATOM 909 CG ASP A 57 -0.486 -11.826 -4.332 1.00 0.00 C ATOM 910 OD1 ASP A 57 -0.310 -11.949 -5.533 1.00 0.00 O ATOM 911 OD2 ASP A 57 -1.379 -12.308 -3.656 1.00 0.00 O ATOM 0 H ASP A 57 -0.435 -9.959 -5.676 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.548 -9.186 -3.056 1.00 0.00 H new ATOM 0 HB2 ASP A 57 1.529 -11.209 -3.907 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.479 -11.239 -2.503 1.00 0.00 H new ATOM 916 N LYS A 58 1.688 -8.496 -2.129 1.00 0.00 N ATOM 917 CA LYS A 58 2.863 -7.784 -1.541 1.00 0.00 C ATOM 918 C LYS A 58 3.108 -6.328 -1.869 1.00 0.00 C ATOM 919 O LYS A 58 3.742 -5.605 -1.128 1.00 0.00 O ATOM 920 CB LYS A 58 4.086 -8.498 -1.928 1.00 0.00 C ATOM 921 CG LYS A 58 3.927 -9.975 -1.531 1.00 0.00 C ATOM 922 CD LYS A 58 5.144 -10.788 -1.999 1.00 0.00 C ATOM 923 CE LYS A 58 6.430 -10.270 -1.337 1.00 0.00 C ATOM 924 NZ LYS A 58 6.289 -10.291 0.147 1.00 0.00 N ATOM 0 H LYS A 58 0.993 -8.768 -1.434 1.00 0.00 H new ATOM 0 HA LYS A 58 2.610 -7.784 -0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.254 -8.409 -3.001 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.953 -8.062 -1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.820 -10.058 -0.449 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.018 -10.382 -1.974 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.001 -11.840 -1.753 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.236 -10.723 -3.083 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.277 -10.887 -1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.639 -9.255 -1.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.228 -10.204 0.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.690 -9.497 0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.851 -11.187 0.441 1.00 0.00 H new ATOM 938 N CYS A 59 2.598 -5.944 -2.981 1.00 0.00 N ATOM 939 CA CYS A 59 2.795 -4.522 -3.404 1.00 0.00 C ATOM 940 C CYS A 59 2.327 -3.387 -2.470 1.00 0.00 C ATOM 941 O CYS A 59 2.523 -2.243 -2.828 1.00 0.00 O ATOM 942 CB CYS A 59 2.117 -4.257 -4.734 1.00 0.00 C ATOM 943 SG CYS A 59 0.334 -3.974 -4.722 1.00 0.00 S ATOM 0 H CYS A 59 2.058 -6.528 -3.620 1.00 0.00 H new ATOM 0 HA CYS A 59 3.884 -4.473 -3.417 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.592 -3.386 -5.186 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.318 -5.105 -5.388 1.00 0.00 H new ATOM 948 N ASN A 60 1.739 -3.647 -1.329 1.00 0.00 N ATOM 949 CA ASN A 60 1.324 -2.467 -0.502 1.00 0.00 C ATOM 950 C ASN A 60 2.253 -2.184 0.671 1.00 0.00 C ATOM 951 O ASN A 60 2.702 -1.052 0.719 1.00 0.00 O ATOM 952 CB ASN A 60 -0.112 -2.685 -0.004 1.00 0.00 C ATOM 953 CG ASN A 60 -0.422 -4.030 0.643 1.00 0.00 C ATOM 954 OD1 ASN A 60 0.373 -4.640 1.322 1.00 0.00 O ATOM 955 ND2 ASN A 60 -1.614 -4.519 0.441 1.00 0.00 N ATOM 956 OXT ASN A 60 2.476 -3.090 1.453 1.00 0.00 O ATOM 0 H ASN A 60 1.535 -4.571 -0.947 1.00 0.00 H new ATOM 0 HA ASN A 60 1.381 -1.588 -1.144 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -0.344 -1.901 0.717 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -0.788 -2.551 -0.849 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.875 -5.414 0.855 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -2.285 -4.006 -0.131 1.00 0.00 H new