USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 494 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 MET CE :methyl -177:sc= -0.437 (180deg=-0.496) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 135:sc= -0.11 (180deg=-0.5) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 147:sc= -0.0938 (180deg=-0.559) USER MOD Single : A 4 ASN :FLIP amide:sc= -1.68! C(o=-4.3!,f=-1.7!) USER MOD Single : A 5 GLN :FLIP amide:sc= 0.113 F(o=-1.2,f=0.11) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -164:sc= -0.0605 (180deg=-0.525) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.91! C(o=-1.9!,f=-3.2!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -118:sc= 1.14 (180deg=-0.168) USER MOD Single : A 25 THR OG1 : rot -135:sc= 0.878 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -166:sc= 0.209 (180deg=-0.229) USER MOD Single : A 45 SER OG : rot -37:sc= 0.981 USER MOD Single : A 46 SER OG : rot -19:sc= -1.77 USER MOD Single : A 50 LYS NZ :NH3+ 136:sc= -0.0677 (180deg=-0.53) USER MOD Single : A 51 TYR OH : rot 133:sc= 0.0179 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.0806 F(o=-2.2!,f=-0.081) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.108 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -1.54 K(o=-1.5,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -5.930 -13.745 -2.794 1.00 0.00 N ATOM 2 CA LEU A 1 -5.454 -12.338 -2.900 1.00 0.00 C ATOM 3 C LEU A 1 -5.127 -11.897 -1.473 1.00 0.00 C ATOM 4 O LEU A 1 -6.015 -11.776 -0.652 1.00 0.00 O ATOM 5 CB LEU A 1 -6.567 -11.449 -3.483 1.00 0.00 C ATOM 6 CG LEU A 1 -6.054 -10.086 -4.016 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.206 -9.306 -2.999 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.270 -10.289 -5.319 1.00 0.00 C ATOM 0 H1 LEU A 1 -6.170 -14.103 -3.741 1.00 0.00 H new ATOM 0 H2 LEU A 1 -5.180 -14.335 -2.381 1.00 0.00 H new ATOM 0 H3 LEU A 1 -6.773 -13.781 -2.187 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.587 -12.255 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.062 -11.984 -4.294 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -7.318 -11.270 -2.714 1.00 0.00 H new ATOM 0 HG LEU A 1 -6.938 -9.477 -4.205 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.882 -8.364 -3.442 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.801 -9.103 -2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.332 -9.897 -2.725 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -4.915 -9.325 -5.684 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.418 -10.943 -5.133 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.919 -10.743 -6.067 1.00 0.00 H new ATOM 22 N LYS A 2 -3.873 -11.665 -1.200 1.00 0.00 N ATOM 23 CA LYS A 2 -3.507 -11.235 0.175 1.00 0.00 C ATOM 24 C LYS A 2 -2.351 -10.253 0.069 1.00 0.00 C ATOM 25 O LYS A 2 -1.699 -10.207 -0.949 1.00 0.00 O ATOM 26 CB LYS A 2 -3.120 -12.487 0.950 1.00 0.00 C ATOM 27 CG LYS A 2 -1.919 -13.151 0.256 1.00 0.00 C ATOM 28 CD LYS A 2 -1.522 -14.435 0.995 1.00 0.00 C ATOM 29 CE LYS A 2 -2.682 -15.445 0.985 1.00 0.00 C ATOM 30 NZ LYS A 2 -3.146 -15.680 -0.411 1.00 0.00 N ATOM 0 H LYS A 2 -3.099 -11.753 -1.858 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.327 -10.738 0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.866 -12.230 1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.961 -13.179 0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.170 -13.382 -0.779 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.076 -12.461 0.233 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.644 -14.876 0.523 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.247 -14.199 2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.359 -16.385 1.432 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.506 -15.070 1.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.471 -16.663 -0.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.930 -15.033 -0.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.361 -15.508 -1.071 1.00 0.00 H new ATOM 44 N CYS A 3 -2.106 -9.481 1.091 1.00 0.00 N ATOM 45 CA CYS A 3 -0.972 -8.522 0.987 1.00 0.00 C ATOM 46 C CYS A 3 -0.331 -8.222 2.336 1.00 0.00 C ATOM 47 O CYS A 3 -1.000 -8.112 3.345 1.00 0.00 O ATOM 48 CB CYS A 3 -1.447 -7.202 0.397 1.00 0.00 C ATOM 49 SG CYS A 3 -2.184 -7.177 -1.256 1.00 0.00 S ATOM 0 H CYS A 3 -2.625 -9.470 1.969 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.232 -8.998 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.178 -6.781 1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.593 -6.524 0.384 1.00 0.00 H new ATOM 54 N ASN A 4 0.966 -8.097 2.298 1.00 0.00 N ATOM 55 CA ASN A 4 1.724 -7.796 3.541 1.00 0.00 C ATOM 56 C ASN A 4 1.777 -6.268 3.595 1.00 0.00 C ATOM 57 O ASN A 4 1.628 -5.644 2.565 1.00 0.00 O ATOM 58 CB ASN A 4 3.117 -8.368 3.434 1.00 0.00 C ATOM 59 CG ASN A 4 3.929 -7.506 2.466 1.00 0.00 C ATOM 60 OD1 ASN A 4 3.561 -7.447 1.218 1.00 0.00 O flip ATOM 61 ND2 ASN A 4 4.901 -6.876 2.833 1.00 0.00 N flip ATOM 0 H ASN A 4 1.534 -8.191 1.456 1.00 0.00 H new ATOM 0 HA ASN A 4 1.266 -8.223 4.433 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.594 -8.387 4.414 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.076 -9.398 3.079 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.196 -6.916 3.808 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.422 -6.307 2.166 1.00 0.00 H new ATOM 68 N GLN A 5 1.979 -5.691 4.752 1.00 0.00 N ATOM 69 CA GLN A 5 2.025 -4.178 4.773 1.00 0.00 C ATOM 70 C GLN A 5 3.397 -3.418 4.896 1.00 0.00 C ATOM 71 O GLN A 5 4.160 -3.446 3.951 1.00 0.00 O ATOM 72 CB GLN A 5 1.035 -3.746 5.895 1.00 0.00 C ATOM 73 CG GLN A 5 0.591 -4.934 6.742 1.00 0.00 C ATOM 74 CD GLN A 5 -0.285 -4.407 7.877 1.00 0.00 C ATOM 75 OE1 GLN A 5 0.241 -3.591 8.749 1.00 0.00 O flip ATOM 76 NE2 GLN A 5 -1.451 -4.732 7.979 1.00 0.00 N flip ATOM 0 H GLN A 5 2.109 -6.163 5.647 1.00 0.00 H new ATOM 0 HA GLN A 5 1.759 -3.870 3.762 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.510 -3.001 6.533 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.162 -3.271 5.447 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.037 -5.649 6.134 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.457 -5.461 7.143 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.864 -5.370 7.298 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.017 -4.367 8.745 1.00 0.00 H new ATOM 85 N LEU A 6 3.706 -2.766 6.000 1.00 0.00 N ATOM 86 CA LEU A 6 5.010 -2.014 6.163 1.00 0.00 C ATOM 87 C LEU A 6 6.268 -2.929 6.187 1.00 0.00 C ATOM 88 O LEU A 6 6.875 -3.137 5.156 1.00 0.00 O ATOM 89 CB LEU A 6 4.884 -1.194 7.465 1.00 0.00 C ATOM 90 CG LEU A 6 5.752 0.069 7.404 1.00 0.00 C ATOM 91 CD1 LEU A 6 5.092 1.092 6.469 1.00 0.00 C ATOM 92 CD2 LEU A 6 5.820 0.685 8.801 1.00 0.00 C ATOM 0 H LEU A 6 3.096 -2.721 6.816 1.00 0.00 H new ATOM 0 HA LEU A 6 5.165 -1.374 5.295 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.842 -0.916 7.625 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.185 -1.806 8.315 1.00 0.00 H new ATOM 0 HG LEU A 6 6.748 -0.188 7.043 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.706 1.992 6.423 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.998 0.665 5.471 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.103 1.347 6.849 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.435 1.585 8.772 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.815 0.943 9.134 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.259 -0.033 9.494 1.00 0.00 H new ATOM 104 N ILE A 7 6.653 -3.462 7.326 1.00 0.00 N ATOM 105 CA ILE A 7 7.849 -4.358 7.359 1.00 0.00 C ATOM 106 C ILE A 7 7.906 -5.828 7.900 1.00 0.00 C ATOM 107 O ILE A 7 8.516 -6.638 7.231 1.00 0.00 O ATOM 108 CB ILE A 7 9.076 -3.552 7.948 1.00 0.00 C ATOM 109 CG1 ILE A 7 8.736 -2.170 8.587 1.00 0.00 C ATOM 110 CG2 ILE A 7 10.024 -3.313 6.792 1.00 0.00 C ATOM 111 CD1 ILE A 7 7.969 -2.265 9.914 1.00 0.00 C ATOM 0 H ILE A 7 6.193 -3.315 8.225 1.00 0.00 H new ATOM 0 HA ILE A 7 7.831 -4.618 6.301 1.00 0.00 H new ATOM 0 HB ILE A 7 9.487 -4.150 8.761 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.663 -1.621 8.754 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.145 -1.590 7.879 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.894 -2.758 7.143 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.346 -4.270 6.382 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.516 -2.739 6.017 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.771 -1.262 10.293 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.024 -2.784 9.752 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.566 -2.816 10.641 1.00 0.00 H new ATOM 123 N PRO A 8 7.324 -6.189 9.035 1.00 0.00 N ATOM 124 CA PRO A 8 7.359 -7.602 9.574 1.00 0.00 C ATOM 125 C PRO A 8 6.591 -8.589 8.640 1.00 0.00 C ATOM 126 O PRO A 8 6.194 -8.156 7.583 1.00 0.00 O ATOM 127 CB PRO A 8 6.759 -7.419 10.989 1.00 0.00 C ATOM 128 CG PRO A 8 5.786 -6.263 10.816 1.00 0.00 C ATOM 129 CD PRO A 8 6.567 -5.289 9.954 1.00 0.00 C ATOM 0 HA PRO A 8 8.346 -8.061 9.618 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.253 -8.322 11.330 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.529 -7.188 11.725 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.863 -6.581 10.331 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.508 -5.822 11.773 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.908 -4.615 9.407 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.234 -4.667 10.551 1.00 0.00 H new ATOM 137 N PRO A 9 6.389 -9.854 8.960 1.00 0.00 N ATOM 138 CA PRO A 9 5.640 -10.782 8.047 1.00 0.00 C ATOM 139 C PRO A 9 4.141 -10.448 7.850 1.00 0.00 C ATOM 140 O PRO A 9 3.501 -10.975 6.962 1.00 0.00 O ATOM 141 CB PRO A 9 5.862 -12.161 8.662 1.00 0.00 C ATOM 142 CG PRO A 9 5.992 -11.843 10.161 1.00 0.00 C ATOM 143 CD PRO A 9 6.852 -10.566 10.186 1.00 0.00 C ATOM 0 HA PRO A 9 6.014 -10.701 7.026 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.028 -12.833 8.461 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.759 -12.640 8.270 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.018 -11.680 10.622 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.469 -12.659 10.704 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.682 -9.978 11.088 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.918 -10.791 10.149 1.00 0.00 H new ATOM 151 N PHE A 10 3.649 -9.581 8.692 1.00 0.00 N ATOM 152 CA PHE A 10 2.218 -9.087 8.703 1.00 0.00 C ATOM 153 C PHE A 10 1.336 -9.120 7.416 1.00 0.00 C ATOM 154 O PHE A 10 1.119 -8.094 6.788 1.00 0.00 O ATOM 155 CB PHE A 10 2.267 -7.672 9.184 1.00 0.00 C ATOM 156 CG PHE A 10 3.155 -6.881 8.207 1.00 0.00 C ATOM 157 CD1 PHE A 10 3.666 -7.425 7.029 1.00 0.00 C ATOM 158 CD2 PHE A 10 3.459 -5.579 8.500 1.00 0.00 C ATOM 159 CE1 PHE A 10 4.445 -6.706 6.188 1.00 0.00 C ATOM 160 CE2 PHE A 10 4.241 -4.865 7.649 1.00 0.00 C ATOM 161 CZ PHE A 10 4.731 -5.436 6.492 1.00 0.00 C ATOM 0 H PHE A 10 4.215 -9.160 9.429 1.00 0.00 H new ATOM 0 HA PHE A 10 1.712 -9.822 9.329 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.265 -7.245 9.222 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.672 -7.625 10.195 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.433 -8.450 6.781 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.080 -5.122 9.402 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.831 -7.152 5.283 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.482 -3.838 7.881 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.350 -4.852 5.827 1.00 0.00 H new ATOM 171 N TRP A 11 0.845 -10.271 7.050 1.00 0.00 N ATOM 172 CA TRP A 11 -0.004 -10.317 5.824 1.00 0.00 C ATOM 173 C TRP A 11 -1.430 -10.690 6.190 1.00 0.00 C ATOM 174 O TRP A 11 -1.704 -11.187 7.265 1.00 0.00 O ATOM 175 CB TRP A 11 0.536 -11.354 4.854 1.00 0.00 C ATOM 176 CG TRP A 11 0.290 -12.712 5.488 1.00 0.00 C ATOM 177 CD1 TRP A 11 1.112 -13.286 6.391 1.00 0.00 C ATOM 178 CD2 TRP A 11 -0.761 -13.519 5.263 1.00 0.00 C ATOM 179 NE1 TRP A 11 0.498 -14.423 6.661 1.00 0.00 N ATOM 180 CE2 TRP A 11 -0.646 -14.657 6.029 1.00 0.00 C ATOM 181 CE3 TRP A 11 -1.845 -13.344 4.431 1.00 0.00 C ATOM 182 CZ2 TRP A 11 -1.629 -15.626 5.955 1.00 0.00 C ATOM 183 CZ3 TRP A 11 -2.822 -14.307 4.359 1.00 0.00 C ATOM 184 CH2 TRP A 11 -2.718 -15.450 5.121 1.00 0.00 C ATOM 0 H TRP A 11 0.988 -11.160 7.530 1.00 0.00 H new ATOM 0 HA TRP A 11 0.012 -9.332 5.358 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.034 -11.280 3.889 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.599 -11.198 4.673 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.041 -12.909 6.793 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.885 -15.092 7.326 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.927 -12.448 3.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.546 -16.523 6.550 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.671 -14.168 3.706 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.486 -16.208 5.067 1.00 0.00 H new ATOM 195 N LYS A 12 -2.302 -10.427 5.261 1.00 0.00 N ATOM 196 CA LYS A 12 -3.738 -10.740 5.477 1.00 0.00 C ATOM 197 C LYS A 12 -4.445 -10.868 4.137 1.00 0.00 C ATOM 198 O LYS A 12 -4.019 -10.314 3.145 1.00 0.00 O ATOM 199 CB LYS A 12 -4.392 -9.630 6.282 1.00 0.00 C ATOM 200 CG LYS A 12 -4.130 -8.281 5.590 1.00 0.00 C ATOM 201 CD LYS A 12 -4.695 -7.159 6.459 1.00 0.00 C ATOM 202 CE LYS A 12 -4.364 -5.820 5.794 1.00 0.00 C ATOM 203 NZ LYS A 12 -4.884 -4.697 6.624 1.00 0.00 N ATOM 0 H LYS A 12 -2.081 -10.007 4.358 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.816 -11.681 6.022 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.464 -9.808 6.365 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.992 -9.616 7.296 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.060 -8.137 5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.597 -8.266 4.605 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.774 -7.271 6.570 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.266 -7.202 7.460 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.285 -5.723 5.670 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.804 -5.781 4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.655 -3.792 6.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.916 -4.785 6.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.444 -4.729 7.566 1.00 0.00 H new ATOM 217 N THR A 13 -5.517 -11.604 4.151 1.00 0.00 N ATOM 218 CA THR A 13 -6.283 -11.795 2.890 1.00 0.00 C ATOM 219 C THR A 13 -7.254 -10.634 2.706 1.00 0.00 C ATOM 220 O THR A 13 -8.045 -10.342 3.582 1.00 0.00 O ATOM 221 CB THR A 13 -7.043 -13.113 2.968 1.00 0.00 C ATOM 222 OG1 THR A 13 -6.017 -14.090 3.048 1.00 0.00 O ATOM 223 CG2 THR A 13 -7.732 -13.401 1.633 1.00 0.00 C ATOM 0 H THR A 13 -5.894 -12.078 4.972 1.00 0.00 H new ATOM 0 HA THR A 13 -5.603 -11.822 2.038 1.00 0.00 H new ATOM 0 HB THR A 13 -7.767 -13.102 3.782 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.419 -14.982 3.104 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.273 -14.345 1.699 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.432 -12.597 1.404 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.983 -13.466 0.844 1.00 0.00 H new ATOM 231 N CYS A 14 -7.175 -9.999 1.570 1.00 0.00 N ATOM 232 CA CYS A 14 -8.092 -8.851 1.321 1.00 0.00 C ATOM 233 C CYS A 14 -9.428 -9.355 0.748 1.00 0.00 C ATOM 234 O CYS A 14 -9.445 -10.309 -0.005 1.00 0.00 O ATOM 235 CB CYS A 14 -7.438 -7.897 0.335 1.00 0.00 C ATOM 236 SG CYS A 14 -5.797 -7.243 0.729 1.00 0.00 S ATOM 0 H CYS A 14 -6.527 -10.220 0.814 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.287 -8.334 2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.370 -8.408 -0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.109 -7.049 0.198 1.00 0.00 H new ATOM 241 N PRO A 15 -10.512 -8.712 1.108 1.00 0.00 N ATOM 242 CA PRO A 15 -11.871 -9.086 0.637 1.00 0.00 C ATOM 243 C PRO A 15 -12.159 -8.732 -0.827 1.00 0.00 C ATOM 244 O PRO A 15 -11.518 -7.884 -1.420 1.00 0.00 O ATOM 245 CB PRO A 15 -12.791 -8.376 1.617 1.00 0.00 C ATOM 246 CG PRO A 15 -12.017 -7.074 1.907 1.00 0.00 C ATOM 247 CD PRO A 15 -10.550 -7.540 2.025 1.00 0.00 C ATOM 0 HA PRO A 15 -12.009 -10.167 0.629 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.772 -8.179 1.185 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -12.953 -8.963 2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.143 -6.346 1.105 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -12.362 -6.599 2.826 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.851 -6.762 1.719 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -10.292 -7.816 3.048 1.00 0.00 H new ATOM 255 N LYS A 16 -13.144 -9.418 -1.351 1.00 0.00 N ATOM 256 CA LYS A 16 -13.562 -9.205 -2.767 1.00 0.00 C ATOM 257 C LYS A 16 -13.777 -7.718 -3.030 1.00 0.00 C ATOM 258 O LYS A 16 -14.273 -6.997 -2.186 1.00 0.00 O ATOM 259 CB LYS A 16 -14.857 -9.981 -3.013 1.00 0.00 C ATOM 260 CG LYS A 16 -15.269 -9.814 -4.485 1.00 0.00 C ATOM 261 CD LYS A 16 -16.555 -10.609 -4.775 1.00 0.00 C ATOM 262 CE LYS A 16 -16.324 -12.115 -4.572 1.00 0.00 C ATOM 263 NZ LYS A 16 -15.189 -12.582 -5.416 1.00 0.00 N ATOM 0 H LYS A 16 -13.682 -10.125 -0.850 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.785 -9.562 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -14.714 -11.036 -2.780 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -15.646 -9.614 -2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.428 -8.759 -4.707 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -14.466 -10.159 -5.136 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -17.355 -10.268 -4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.881 -10.421 -5.798 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.114 -12.319 -3.522 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.228 -12.667 -4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -15.211 -13.620 -5.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -15.272 -12.171 -6.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -14.291 -12.282 -4.986 1.00 0.00 H new ATOM 277 N GLY A 17 -13.394 -7.303 -4.204 1.00 0.00 N ATOM 278 CA GLY A 17 -13.547 -5.872 -4.572 1.00 0.00 C ATOM 279 C GLY A 17 -12.237 -5.203 -4.176 1.00 0.00 C ATOM 280 O GLY A 17 -11.601 -4.541 -4.973 1.00 0.00 O ATOM 0 H GLY A 17 -12.981 -7.895 -4.925 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.737 -5.760 -5.640 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -14.391 -5.421 -4.049 1.00 0.00 H new ATOM 284 N LYS A 18 -11.870 -5.399 -2.937 1.00 0.00 N ATOM 285 CA LYS A 18 -10.627 -4.821 -2.416 1.00 0.00 C ATOM 286 C LYS A 18 -9.495 -5.797 -2.696 1.00 0.00 C ATOM 287 O LYS A 18 -8.674 -6.071 -1.845 1.00 0.00 O ATOM 288 CB LYS A 18 -10.771 -4.618 -0.926 1.00 0.00 C ATOM 289 CG LYS A 18 -11.894 -3.630 -0.671 1.00 0.00 C ATOM 290 CD LYS A 18 -13.282 -4.144 -1.002 1.00 0.00 C ATOM 291 CE LYS A 18 -14.313 -3.214 -0.374 1.00 0.00 C ATOM 292 NZ LYS A 18 -15.684 -3.692 -0.710 1.00 0.00 N ATOM 0 H LYS A 18 -12.400 -5.949 -2.261 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.416 -3.863 -2.891 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.985 -5.567 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.838 -4.245 -0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.871 -3.339 0.379 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.706 -2.730 -1.256 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.421 -4.187 -2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.409 -5.158 -0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.181 -3.185 0.708 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.171 -2.197 -0.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.388 -3.057 -0.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.806 -3.698 -1.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.816 -4.655 -0.341 1.00 0.00 H new ATOM 306 N ASN A 19 -9.478 -6.295 -3.898 1.00 0.00 N ATOM 307 CA ASN A 19 -8.420 -7.260 -4.281 1.00 0.00 C ATOM 308 C ASN A 19 -7.137 -6.524 -4.648 1.00 0.00 C ATOM 309 O ASN A 19 -6.224 -7.096 -5.210 1.00 0.00 O ATOM 310 CB ASN A 19 -8.956 -8.067 -5.452 1.00 0.00 C ATOM 311 CG ASN A 19 -10.265 -8.709 -4.989 1.00 0.00 C ATOM 312 OD1 ASN A 19 -10.379 -9.180 -3.875 1.00 0.00 O ATOM 313 ND2 ASN A 19 -11.276 -8.747 -5.813 1.00 0.00 N ATOM 0 H ASN A 19 -10.152 -6.074 -4.631 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.173 -7.924 -3.452 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.125 -7.426 -6.317 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.239 -8.829 -5.756 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -12.157 -9.171 -5.521 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.186 -8.353 -6.749 1.00 0.00 H new ATOM 320 N LEU A 20 -7.111 -5.262 -4.314 1.00 0.00 N ATOM 321 CA LEU A 20 -5.920 -4.431 -4.611 1.00 0.00 C ATOM 322 C LEU A 20 -5.381 -4.018 -3.248 1.00 0.00 C ATOM 323 O LEU A 20 -6.068 -4.156 -2.255 1.00 0.00 O ATOM 324 CB LEU A 20 -6.326 -3.185 -5.413 1.00 0.00 C ATOM 325 CG LEU A 20 -6.949 -3.501 -6.812 1.00 0.00 C ATOM 326 CD1 LEU A 20 -6.068 -4.452 -7.609 1.00 0.00 C ATOM 327 CD2 LEU A 20 -8.383 -4.053 -6.731 1.00 0.00 C ATOM 0 H LEU A 20 -7.872 -4.772 -3.845 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.182 -4.971 -5.204 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -7.044 -2.609 -4.829 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.448 -2.554 -5.552 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.005 -2.544 -7.331 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.530 -4.651 -8.576 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.088 -3.999 -7.761 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.954 -5.388 -7.062 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.754 -4.250 -7.737 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.385 -4.979 -6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.027 -3.321 -6.243 1.00 0.00 H new ATOM 339 N CYS A 21 -4.174 -3.529 -3.219 1.00 0.00 N ATOM 340 CA CYS A 21 -3.592 -3.104 -1.916 1.00 0.00 C ATOM 341 C CYS A 21 -2.645 -1.936 -2.165 1.00 0.00 C ATOM 342 O CYS A 21 -2.454 -1.537 -3.296 1.00 0.00 O ATOM 343 CB CYS A 21 -2.826 -4.261 -1.301 1.00 0.00 C ATOM 344 SG CYS A 21 -3.677 -5.836 -1.037 1.00 0.00 S ATOM 0 H CYS A 21 -3.570 -3.406 -4.032 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.385 -2.800 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.961 -4.457 -1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.445 -3.927 -0.336 1.00 0.00 H new ATOM 349 N TYR A 22 -2.071 -1.407 -1.118 1.00 0.00 N ATOM 350 CA TYR A 22 -1.140 -0.262 -1.324 1.00 0.00 C ATOM 351 C TYR A 22 -0.185 -0.082 -0.153 1.00 0.00 C ATOM 352 O TYR A 22 -0.239 -0.771 0.847 1.00 0.00 O ATOM 353 CB TYR A 22 -1.914 1.033 -1.474 1.00 0.00 C ATOM 354 CG TYR A 22 -2.462 1.376 -0.088 1.00 0.00 C ATOM 355 CD1 TYR A 22 -3.584 0.743 0.386 1.00 0.00 C ATOM 356 CD2 TYR A 22 -1.839 2.312 0.709 1.00 0.00 C ATOM 357 CE1 TYR A 22 -4.082 1.036 1.638 1.00 0.00 C ATOM 358 CE2 TYR A 22 -2.335 2.605 1.962 1.00 0.00 C ATOM 359 CZ TYR A 22 -3.460 1.969 2.434 1.00 0.00 C ATOM 360 OH TYR A 22 -3.953 2.260 3.689 1.00 0.00 O ATOM 0 H TYR A 22 -2.202 -1.709 -0.152 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.573 -0.490 -2.227 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.269 1.830 -1.844 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.724 0.919 -2.194 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.082 0.008 -0.228 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.956 2.820 0.350 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.966 0.529 1.996 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.837 3.339 2.577 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.389 2.941 4.112 1.00 0.00 H new ATOM 370 N LYS A 23 0.667 0.882 -0.357 1.00 0.00 N ATOM 371 CA LYS A 23 1.694 1.249 0.647 1.00 0.00 C ATOM 372 C LYS A 23 2.062 2.693 0.303 1.00 0.00 C ATOM 373 O LYS A 23 2.767 2.935 -0.656 1.00 0.00 O ATOM 374 CB LYS A 23 2.869 0.279 0.487 1.00 0.00 C ATOM 375 CG LYS A 23 3.951 0.542 1.533 1.00 0.00 C ATOM 376 CD LYS A 23 4.851 -0.701 1.543 1.00 0.00 C ATOM 377 CE LYS A 23 5.999 -0.519 2.524 1.00 0.00 C ATOM 378 NZ LYS A 23 6.720 -1.812 2.688 1.00 0.00 N ATOM 0 H LYS A 23 0.692 1.446 -1.206 1.00 0.00 H new ATOM 0 HA LYS A 23 1.369 1.184 1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.512 -0.747 0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.293 0.380 -0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.524 1.435 1.284 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.510 0.710 2.515 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.266 -1.579 1.817 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.245 -0.880 0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.683 0.248 2.162 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.618 -0.178 3.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.652 -2.124 3.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.292 -2.529 2.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.720 -1.686 2.433 1.00 0.00 H new ATOM 392 N MET A 24 1.590 3.630 1.080 1.00 0.00 N ATOM 393 CA MET A 24 1.933 5.042 0.752 1.00 0.00 C ATOM 394 C MET A 24 3.271 5.457 1.334 1.00 0.00 C ATOM 395 O MET A 24 3.485 5.433 2.532 1.00 0.00 O ATOM 396 CB MET A 24 0.869 6.005 1.299 1.00 0.00 C ATOM 397 CG MET A 24 -0.520 5.576 0.830 1.00 0.00 C ATOM 398 SD MET A 24 -1.888 6.744 1.040 1.00 0.00 S ATOM 399 CE MET A 24 -2.207 6.498 2.803 1.00 0.00 C ATOM 0 H MET A 24 1.001 3.487 1.901 1.00 0.00 H new ATOM 0 HA MET A 24 1.979 5.096 -0.336 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.905 6.018 2.388 1.00 0.00 H new ATOM 0 HB3 MET A 24 1.078 7.020 0.961 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.453 5.328 -0.229 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.781 4.658 1.356 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.062 7.102 3.106 1.00 0.00 H new ATOM 0 HE2 MET A 24 -2.421 5.446 2.991 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.330 6.798 3.377 1.00 0.00 H new ATOM 409 N THR A 25 4.120 5.822 0.413 1.00 0.00 N ATOM 410 CA THR A 25 5.492 6.272 0.750 1.00 0.00 C ATOM 411 C THR A 25 5.555 7.791 0.628 1.00 0.00 C ATOM 412 O THR A 25 4.834 8.379 -0.152 1.00 0.00 O ATOM 413 CB THR A 25 6.473 5.637 -0.213 1.00 0.00 C ATOM 414 OG1 THR A 25 5.977 5.984 -1.499 1.00 0.00 O ATOM 415 CG2 THR A 25 6.390 4.112 -0.153 1.00 0.00 C ATOM 0 H THR A 25 3.910 5.825 -0.585 1.00 0.00 H new ATOM 0 HA THR A 25 5.747 5.977 1.768 1.00 0.00 H new ATOM 0 HB THR A 25 7.490 5.960 0.009 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.005 5.198 -2.083 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.105 3.681 -0.854 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.623 3.774 0.857 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.383 3.792 -0.419 1.00 0.00 H new ATOM 423 N MET A 26 6.424 8.383 1.397 1.00 0.00 N ATOM 424 CA MET A 26 6.566 9.861 1.364 1.00 0.00 C ATOM 425 C MET A 26 7.550 10.296 0.295 1.00 0.00 C ATOM 426 O MET A 26 8.671 9.821 0.245 1.00 0.00 O ATOM 427 CB MET A 26 7.053 10.354 2.720 1.00 0.00 C ATOM 428 CG MET A 26 6.014 9.992 3.781 1.00 0.00 C ATOM 429 SD MET A 26 6.322 10.578 5.465 1.00 0.00 S ATOM 430 CE MET A 26 5.473 12.169 5.304 1.00 0.00 C ATOM 0 H MET A 26 7.044 7.903 2.049 1.00 0.00 H new ATOM 0 HA MET A 26 5.591 10.290 1.132 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.014 9.900 2.963 1.00 0.00 H new ATOM 0 HB3 MET A 26 7.207 11.433 2.696 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.049 10.382 3.458 1.00 0.00 H new ATOM 0 HG3 MET A 26 5.925 8.906 3.811 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.538 12.713 6.246 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.944 12.754 4.514 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.426 11.999 5.055 1.00 0.00 H new ATOM 440 N ARG A 27 7.049 11.193 -0.516 1.00 0.00 N ATOM 441 CA ARG A 27 7.824 11.767 -1.633 1.00 0.00 C ATOM 442 C ARG A 27 8.754 12.846 -1.072 1.00 0.00 C ATOM 443 O ARG A 27 9.689 13.263 -1.728 1.00 0.00 O ATOM 444 CB ARG A 27 6.850 12.368 -2.643 1.00 0.00 C ATOM 445 CG ARG A 27 7.591 12.618 -3.967 1.00 0.00 C ATOM 446 CD ARG A 27 6.663 13.259 -5.016 1.00 0.00 C ATOM 447 NE ARG A 27 5.579 12.308 -5.416 1.00 0.00 N ATOM 448 CZ ARG A 27 4.446 12.245 -4.764 1.00 0.00 C ATOM 449 NH1 ARG A 27 4.238 13.019 -3.739 1.00 0.00 N ATOM 450 NH2 ARG A 27 3.542 11.396 -5.165 1.00 0.00 N ATOM 0 H ARG A 27 6.099 11.557 -0.438 1.00 0.00 H new ATOM 0 HA ARG A 27 8.422 11.003 -2.130 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.010 11.692 -2.804 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.439 13.302 -2.260 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.447 13.269 -3.790 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.981 11.676 -4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.223 14.170 -4.611 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.242 13.548 -5.893 1.00 0.00 H new ATOM 0 HE ARG A 27 5.727 11.694 -6.217 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.959 13.677 -3.442 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.354 12.968 -3.232 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.725 10.799 -5.971 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.651 11.329 -4.673 1.00 0.00 H new ATOM 464 N ALA A 28 8.468 13.273 0.132 1.00 0.00 N ATOM 465 CA ALA A 28 9.320 14.317 0.767 1.00 0.00 C ATOM 466 C ALA A 28 10.713 13.706 0.832 1.00 0.00 C ATOM 467 O ALA A 28 11.710 14.307 0.485 1.00 0.00 O ATOM 468 CB ALA A 28 8.810 14.607 2.177 1.00 0.00 C ATOM 0 H ALA A 28 7.686 12.945 0.698 1.00 0.00 H new ATOM 0 HA ALA A 28 9.311 15.255 0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.435 15.371 2.640 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.781 14.962 2.126 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.850 13.695 2.773 1.00 0.00 H new ATOM 474 N ALA A 29 10.691 12.488 1.292 1.00 0.00 N ATOM 475 CA ALA A 29 11.918 11.674 1.444 1.00 0.00 C ATOM 476 C ALA A 29 11.876 10.914 0.110 1.00 0.00 C ATOM 477 O ALA A 29 10.955 11.157 -0.640 1.00 0.00 O ATOM 478 CB ALA A 29 11.691 10.814 2.684 1.00 0.00 C ATOM 0 H ALA A 29 9.837 12.009 1.579 1.00 0.00 H new ATOM 0 HA ALA A 29 12.881 12.161 1.596 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.564 10.185 2.855 1.00 0.00 H new ATOM 0 HB2 ALA A 29 11.533 11.458 3.549 1.00 0.00 H new ATOM 0 HB3 ALA A 29 10.814 10.185 2.535 1.00 0.00 H new ATOM 484 N PRO A 30 12.789 10.040 -0.217 1.00 0.00 N ATOM 485 CA PRO A 30 12.694 9.340 -1.520 1.00 0.00 C ATOM 486 C PRO A 30 11.366 8.583 -1.623 1.00 0.00 C ATOM 487 O PRO A 30 10.544 8.892 -2.462 1.00 0.00 O ATOM 488 CB PRO A 30 13.946 8.453 -1.552 1.00 0.00 C ATOM 489 CG PRO A 30 14.316 8.272 -0.062 1.00 0.00 C ATOM 490 CD PRO A 30 13.968 9.627 0.581 1.00 0.00 C ATOM 0 HA PRO A 30 12.680 9.999 -2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.744 7.495 -2.032 1.00 0.00 H new ATOM 0 HB3 PRO A 30 14.755 8.925 -2.109 1.00 0.00 H new ATOM 0 HG2 PRO A 30 13.751 7.459 0.393 1.00 0.00 H new ATOM 0 HG3 PRO A 30 15.372 8.033 0.060 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.732 9.529 1.641 1.00 0.00 H new ATOM 0 HD3 PRO A 30 14.788 10.341 0.501 1.00 0.00 H new ATOM 498 N MET A 31 11.192 7.622 -0.761 1.00 0.00 N ATOM 499 CA MET A 31 9.942 6.809 -0.755 1.00 0.00 C ATOM 500 C MET A 31 9.848 6.203 0.639 1.00 0.00 C ATOM 501 O MET A 31 9.940 5.002 0.790 1.00 0.00 O ATOM 502 CB MET A 31 9.999 5.648 -1.773 1.00 0.00 C ATOM 503 CG MET A 31 10.053 6.149 -3.218 1.00 0.00 C ATOM 504 SD MET A 31 9.944 4.896 -4.520 1.00 0.00 S ATOM 505 CE MET A 31 11.711 4.513 -4.620 1.00 0.00 C ATOM 0 H MET A 31 11.873 7.360 -0.048 1.00 0.00 H new ATOM 0 HA MET A 31 9.093 7.440 -1.019 1.00 0.00 H new ATOM 0 HB2 MET A 31 10.875 5.032 -1.571 1.00 0.00 H new ATOM 0 HB3 MET A 31 9.125 5.010 -1.644 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.240 6.860 -3.362 1.00 0.00 H new ATOM 0 HG3 MET A 31 10.985 6.699 -3.353 1.00 0.00 H new ATOM 0 HE1 MET A 31 11.875 3.747 -5.378 1.00 0.00 H new ATOM 0 HE2 MET A 31 12.264 5.413 -4.889 1.00 0.00 H new ATOM 0 HE3 MET A 31 12.059 4.148 -3.654 1.00 0.00 H new ATOM 515 N VAL A 32 9.670 7.035 1.628 1.00 0.00 N ATOM 516 CA VAL A 32 9.578 6.466 3.012 1.00 0.00 C ATOM 517 C VAL A 32 8.173 5.918 3.319 1.00 0.00 C ATOM 518 O VAL A 32 7.242 6.684 3.446 1.00 0.00 O ATOM 519 CB VAL A 32 9.947 7.566 4.010 1.00 0.00 C ATOM 520 CG1 VAL A 32 9.691 7.075 5.445 1.00 0.00 C ATOM 521 CG2 VAL A 32 11.451 7.808 3.879 1.00 0.00 C ATOM 0 H VAL A 32 9.586 8.049 1.550 1.00 0.00 H new ATOM 0 HA VAL A 32 10.268 5.626 3.093 1.00 0.00 H new ATOM 0 HB VAL A 32 9.360 8.463 3.811 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.955 7.862 6.151 1.00 0.00 H new ATOM 0 HG12 VAL A 32 8.637 6.823 5.561 1.00 0.00 H new ATOM 0 HG13 VAL A 32 10.299 6.192 5.641 1.00 0.00 H new ATOM 0 HG21 VAL A 32 11.756 8.588 4.576 1.00 0.00 H new ATOM 0 HG22 VAL A 32 11.989 6.888 4.106 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.682 8.121 2.861 1.00 0.00 H new ATOM 531 N PRO A 33 8.025 4.621 3.451 1.00 0.00 N ATOM 532 CA PRO A 33 6.703 4.021 3.739 1.00 0.00 C ATOM 533 C PRO A 33 6.171 4.414 5.109 1.00 0.00 C ATOM 534 O PRO A 33 6.890 4.431 6.087 1.00 0.00 O ATOM 535 CB PRO A 33 6.942 2.533 3.574 1.00 0.00 C ATOM 536 CG PRO A 33 8.405 2.373 4.012 1.00 0.00 C ATOM 537 CD PRO A 33 9.092 3.585 3.362 1.00 0.00 C ATOM 0 HA PRO A 33 5.919 4.377 3.071 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.267 1.944 4.195 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.791 2.211 2.544 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.506 2.385 5.097 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.831 1.432 3.663 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.994 3.880 3.898 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.384 3.386 2.331 1.00 0.00 H new ATOM 545 N VAL A 34 4.904 4.722 5.117 1.00 0.00 N ATOM 546 CA VAL A 34 4.233 5.129 6.379 1.00 0.00 C ATOM 547 C VAL A 34 2.852 4.489 6.486 1.00 0.00 C ATOM 548 O VAL A 34 2.457 4.082 7.559 1.00 0.00 O ATOM 549 CB VAL A 34 4.114 6.668 6.409 1.00 0.00 C ATOM 550 CG1 VAL A 34 5.489 7.261 6.731 1.00 0.00 C ATOM 551 CG2 VAL A 34 3.728 7.191 5.017 1.00 0.00 C ATOM 0 H VAL A 34 4.301 4.708 4.295 1.00 0.00 H new ATOM 0 HA VAL A 34 4.826 4.790 7.228 1.00 0.00 H new ATOM 0 HB VAL A 34 3.365 6.947 7.150 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.420 8.349 6.755 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.824 6.897 7.702 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.203 6.960 5.965 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.646 8.278 5.046 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.493 6.904 4.296 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.771 6.763 4.720 1.00 0.00 H new ATOM 561 N LYS A 35 2.161 4.414 5.381 1.00 0.00 N ATOM 562 CA LYS A 35 0.795 3.799 5.394 1.00 0.00 C ATOM 563 C LYS A 35 0.734 2.585 4.469 1.00 0.00 C ATOM 564 O LYS A 35 1.555 2.439 3.589 1.00 0.00 O ATOM 565 CB LYS A 35 -0.239 4.821 4.930 1.00 0.00 C ATOM 566 CG LYS A 35 -1.060 5.355 6.124 1.00 0.00 C ATOM 567 CD LYS A 35 -0.209 6.183 7.105 1.00 0.00 C ATOM 568 CE LYS A 35 0.331 7.448 6.423 1.00 0.00 C ATOM 569 NZ LYS A 35 -0.796 8.283 5.921 1.00 0.00 N ATOM 0 H LYS A 35 2.478 4.749 4.471 1.00 0.00 H new ATOM 0 HA LYS A 35 0.579 3.482 6.414 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.262 5.649 4.428 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.907 4.363 4.200 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.879 5.970 5.751 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.508 4.516 6.656 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.810 6.460 7.971 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.621 5.580 7.472 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.932 8.022 7.128 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.986 7.173 5.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.627 9.279 6.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.864 8.189 4.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.685 7.964 6.357 1.00 0.00 H new ATOM 583 N ARG A 36 -0.244 1.749 4.710 1.00 0.00 N ATOM 584 CA ARG A 36 -0.432 0.516 3.884 1.00 0.00 C ATOM 585 C ARG A 36 -1.726 -0.240 4.232 1.00 0.00 C ATOM 586 O ARG A 36 -2.148 -0.269 5.370 1.00 0.00 O ATOM 587 CB ARG A 36 0.782 -0.423 4.082 1.00 0.00 C ATOM 588 CG ARG A 36 1.419 -0.311 5.489 1.00 0.00 C ATOM 589 CD ARG A 36 0.406 -0.557 6.615 1.00 0.00 C ATOM 590 NE ARG A 36 1.164 -0.748 7.885 1.00 0.00 N ATOM 591 CZ ARG A 36 1.697 0.272 8.502 1.00 0.00 C ATOM 592 NH1 ARG A 36 1.568 1.473 8.008 1.00 0.00 N ATOM 593 NH2 ARG A 36 2.351 0.053 9.608 1.00 0.00 N ATOM 0 H ARG A 36 -0.930 1.870 5.455 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.511 0.831 2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.467 -1.453 3.914 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.537 -0.194 3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.233 -1.031 5.574 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.856 0.680 5.608 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.278 0.287 6.703 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.200 -1.437 6.397 1.00 0.00 H new ATOM 0 HE ARG A 36 1.267 -1.685 8.276 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.051 1.615 7.140 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.984 2.270 8.490 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.436 -0.897 9.971 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.778 0.831 10.111 1.00 0.00 H new ATOM 607 N GLY A 37 -2.349 -0.837 3.249 1.00 0.00 N ATOM 608 CA GLY A 37 -3.609 -1.582 3.559 1.00 0.00 C ATOM 609 C GLY A 37 -4.259 -2.195 2.312 1.00 0.00 C ATOM 610 O GLY A 37 -3.730 -2.107 1.222 1.00 0.00 O ATOM 0 H GLY A 37 -2.053 -0.844 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.391 -2.374 4.276 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.317 -0.906 4.037 1.00 0.00 H new ATOM 614 N CYS A 38 -5.399 -2.804 2.517 1.00 0.00 N ATOM 615 CA CYS A 38 -6.132 -3.434 1.376 1.00 0.00 C ATOM 616 C CYS A 38 -7.138 -2.426 0.819 1.00 0.00 C ATOM 617 O CYS A 38 -7.974 -1.926 1.543 1.00 0.00 O ATOM 618 CB CYS A 38 -6.921 -4.657 1.826 1.00 0.00 C ATOM 619 SG CYS A 38 -6.064 -6.142 2.402 1.00 0.00 S ATOM 0 H CYS A 38 -5.855 -2.893 3.425 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.395 -3.732 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.582 -4.335 2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.556 -4.955 0.992 1.00 0.00 H new ATOM 624 N ILE A 39 -7.029 -2.153 -0.451 1.00 0.00 N ATOM 625 CA ILE A 39 -7.961 -1.184 -1.097 1.00 0.00 C ATOM 626 C ILE A 39 -8.540 -1.764 -2.391 1.00 0.00 C ATOM 627 O ILE A 39 -8.496 -2.948 -2.658 1.00 0.00 O ATOM 628 CB ILE A 39 -7.195 0.107 -1.411 1.00 0.00 C ATOM 629 CG1 ILE A 39 -6.046 -0.285 -2.322 1.00 0.00 C ATOM 630 CG2 ILE A 39 -6.706 0.681 -0.136 1.00 0.00 C ATOM 631 CD1 ILE A 39 -5.350 0.958 -2.874 1.00 0.00 C ATOM 0 H ILE A 39 -6.331 -2.561 -1.073 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.786 -0.978 -0.415 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.814 0.858 -1.901 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.330 -0.895 -1.771 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.419 -0.895 -3.145 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.158 1.601 -0.338 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.554 0.899 0.514 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.046 -0.034 0.356 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.529 0.657 -3.525 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.065 1.553 -3.443 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.959 1.553 -2.049 1.00 0.00 H new ATOM 643 N ASP A 40 -9.039 -0.828 -3.143 1.00 0.00 N ATOM 644 CA ASP A 40 -9.684 -1.038 -4.458 1.00 0.00 C ATOM 645 C ASP A 40 -8.711 -0.286 -5.342 1.00 0.00 C ATOM 646 O ASP A 40 -8.049 -0.858 -6.182 1.00 0.00 O ATOM 647 CB ASP A 40 -11.062 -0.390 -4.457 1.00 0.00 C ATOM 648 CG ASP A 40 -11.888 -1.063 -3.364 1.00 0.00 C ATOM 649 OD1 ASP A 40 -12.484 -2.077 -3.686 1.00 0.00 O ATOM 650 OD2 ASP A 40 -11.872 -0.519 -2.271 1.00 0.00 O ATOM 0 H ASP A 40 -9.020 0.154 -2.868 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.853 -2.073 -4.755 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -10.981 0.681 -4.271 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -11.542 -0.510 -5.428 1.00 0.00 H new ATOM 655 N VAL A 41 -8.650 1.000 -5.133 1.00 0.00 N ATOM 656 CA VAL A 41 -7.695 1.781 -5.960 1.00 0.00 C ATOM 657 C VAL A 41 -7.148 2.974 -5.183 1.00 0.00 C ATOM 658 O VAL A 41 -7.773 3.528 -4.300 1.00 0.00 O ATOM 659 CB VAL A 41 -8.379 2.260 -7.245 1.00 0.00 C ATOM 660 CG1 VAL A 41 -9.400 3.363 -6.943 1.00 0.00 C ATOM 661 CG2 VAL A 41 -7.256 2.789 -8.160 1.00 0.00 C ATOM 0 H VAL A 41 -9.198 1.526 -4.452 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.860 1.131 -6.220 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.929 1.449 -7.723 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.872 3.686 -7.871 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.161 2.978 -6.264 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.894 4.210 -6.479 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.687 3.146 -9.096 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.738 3.609 -7.663 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.549 1.987 -8.369 1.00 0.00 H new ATOM 671 N CYS A 42 -5.956 3.304 -5.582 1.00 0.00 N ATOM 672 CA CYS A 42 -5.172 4.421 -5.000 1.00 0.00 C ATOM 673 C CYS A 42 -5.895 5.761 -4.807 1.00 0.00 C ATOM 674 O CYS A 42 -6.261 6.391 -5.780 1.00 0.00 O ATOM 675 CB CYS A 42 -3.971 4.636 -5.895 1.00 0.00 C ATOM 676 SG CYS A 42 -2.397 4.641 -5.019 1.00 0.00 S ATOM 0 H CYS A 42 -5.468 2.814 -6.332 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.928 4.110 -3.984 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.951 3.853 -6.653 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.086 5.585 -6.419 1.00 0.00 H new ATOM 681 N PRO A 43 -6.100 6.168 -3.575 1.00 0.00 N ATOM 682 CA PRO A 43 -6.776 7.454 -3.259 1.00 0.00 C ATOM 683 C PRO A 43 -5.981 8.617 -3.888 1.00 0.00 C ATOM 684 O PRO A 43 -4.979 8.414 -4.546 1.00 0.00 O ATOM 685 CB PRO A 43 -6.805 7.522 -1.740 1.00 0.00 C ATOM 686 CG PRO A 43 -6.699 6.045 -1.312 1.00 0.00 C ATOM 687 CD PRO A 43 -5.728 5.433 -2.336 1.00 0.00 C ATOM 0 HA PRO A 43 -7.787 7.525 -3.661 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.977 8.114 -1.349 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.725 7.980 -1.376 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.319 5.950 -0.295 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.670 5.551 -1.337 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -4.686 5.595 -2.060 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.867 4.357 -2.440 1.00 0.00 H new ATOM 695 N LYS A 44 -6.440 9.816 -3.665 1.00 0.00 N ATOM 696 CA LYS A 44 -5.728 10.993 -4.241 1.00 0.00 C ATOM 697 C LYS A 44 -4.314 11.139 -3.658 1.00 0.00 C ATOM 698 O LYS A 44 -4.143 11.558 -2.530 1.00 0.00 O ATOM 699 CB LYS A 44 -6.598 12.235 -3.949 1.00 0.00 C ATOM 700 CG LYS A 44 -6.069 13.504 -4.653 1.00 0.00 C ATOM 701 CD LYS A 44 -5.013 14.225 -3.796 1.00 0.00 C ATOM 702 CE LYS A 44 -4.609 15.526 -4.493 1.00 0.00 C ATOM 703 NZ LYS A 44 -4.020 15.232 -5.830 1.00 0.00 N ATOM 0 H LYS A 44 -7.270 10.033 -3.114 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.592 10.869 -5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.621 12.043 -4.273 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.631 12.407 -2.873 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -5.635 13.233 -5.616 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.898 14.181 -4.856 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.414 14.438 -2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.141 13.586 -3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.479 16.172 -4.605 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.887 16.066 -3.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.538 16.080 -6.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.335 14.454 -5.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.776 14.956 -6.489 1.00 0.00 H new ATOM 717 N SER A 45 -3.334 10.781 -4.447 1.00 0.00 N ATOM 718 CA SER A 45 -1.921 10.890 -3.974 1.00 0.00 C ATOM 719 C SER A 45 -1.601 12.375 -3.880 1.00 0.00 C ATOM 720 O SER A 45 -2.032 13.142 -4.717 1.00 0.00 O ATOM 721 CB SER A 45 -0.997 10.212 -4.979 1.00 0.00 C ATOM 722 OG SER A 45 -1.460 8.870 -4.990 1.00 0.00 O ATOM 0 H SER A 45 -3.450 10.420 -5.394 1.00 0.00 H new ATOM 0 HA SER A 45 -1.784 10.406 -3.007 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.068 10.671 -5.965 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.047 10.275 -4.673 1.00 0.00 H new ATOM 0 HG SER A 45 -1.725 8.608 -4.084 1.00 0.00 H new ATOM 728 N SER A 46 -0.852 12.759 -2.882 1.00 0.00 N ATOM 729 CA SER A 46 -0.533 14.210 -2.764 1.00 0.00 C ATOM 730 C SER A 46 0.798 14.539 -3.420 1.00 0.00 C ATOM 731 O SER A 46 1.572 13.665 -3.750 1.00 0.00 O ATOM 732 CB SER A 46 -0.489 14.582 -1.292 1.00 0.00 C ATOM 733 OG SER A 46 0.582 13.794 -0.805 1.00 0.00 O ATOM 0 H SER A 46 -0.458 12.152 -2.163 1.00 0.00 H new ATOM 0 HA SER A 46 -1.306 14.783 -3.277 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.306 15.647 -1.149 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.426 14.348 -0.787 1.00 0.00 H new ATOM 0 HG SER A 46 0.756 13.058 -1.428 1.00 0.00 H new ATOM 739 N LEU A 47 1.018 15.812 -3.584 1.00 0.00 N ATOM 740 CA LEU A 47 2.278 16.289 -4.215 1.00 0.00 C ATOM 741 C LEU A 47 3.500 15.891 -3.389 1.00 0.00 C ATOM 742 O LEU A 47 4.580 15.735 -3.921 1.00 0.00 O ATOM 743 CB LEU A 47 2.195 17.805 -4.335 1.00 0.00 C ATOM 744 CG LEU A 47 3.472 18.402 -4.964 1.00 0.00 C ATOM 745 CD1 LEU A 47 3.687 17.849 -6.380 1.00 0.00 C ATOM 746 CD2 LEU A 47 3.291 19.919 -5.065 1.00 0.00 C ATOM 0 H LEU A 47 0.372 16.550 -3.305 1.00 0.00 H new ATOM 0 HA LEU A 47 2.391 15.830 -5.197 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.331 18.075 -4.942 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.039 18.240 -3.348 1.00 0.00 H new ATOM 0 HG LEU A 47 4.331 18.142 -4.345 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.592 18.282 -6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 47 3.790 16.765 -6.335 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.832 18.107 -7.005 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.183 20.363 -5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.426 20.141 -5.690 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.135 20.334 -4.069 1.00 0.00 H new ATOM 758 N LEU A 48 3.294 15.743 -2.108 1.00 0.00 N ATOM 759 CA LEU A 48 4.427 15.360 -1.215 1.00 0.00 C ATOM 760 C LEU A 48 4.366 13.886 -0.786 1.00 0.00 C ATOM 761 O LEU A 48 5.273 13.402 -0.139 1.00 0.00 O ATOM 762 CB LEU A 48 4.371 16.295 -0.008 1.00 0.00 C ATOM 763 CG LEU A 48 5.634 16.223 0.870 1.00 0.00 C ATOM 764 CD1 LEU A 48 6.852 16.734 0.084 1.00 0.00 C ATOM 765 CD2 LEU A 48 5.426 17.133 2.081 1.00 0.00 C ATOM 0 H LEU A 48 2.395 15.870 -1.642 1.00 0.00 H new ATOM 0 HA LEU A 48 5.372 15.463 -1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.235 17.319 -0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.500 16.045 0.598 1.00 0.00 H new ATOM 0 HG LEU A 48 5.807 15.191 1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 48 7.740 16.679 0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.997 16.118 -0.803 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.683 17.768 -0.216 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.309 17.098 2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.262 18.156 1.743 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.557 16.794 2.646 1.00 0.00 H new ATOM 777 N ILE A 49 3.314 13.197 -1.144 1.00 0.00 N ATOM 778 CA ILE A 49 3.225 11.760 -0.748 1.00 0.00 C ATOM 779 C ILE A 49 2.684 10.953 -1.918 1.00 0.00 C ATOM 780 O ILE A 49 1.668 11.269 -2.512 1.00 0.00 O ATOM 781 CB ILE A 49 2.276 11.515 0.447 1.00 0.00 C ATOM 782 CG1 ILE A 49 2.718 12.302 1.699 1.00 0.00 C ATOM 783 CG2 ILE A 49 2.401 10.027 0.794 1.00 0.00 C ATOM 784 CD1 ILE A 49 2.113 13.707 1.705 1.00 0.00 C ATOM 0 H ILE A 49 2.527 13.558 -1.683 1.00 0.00 H new ATOM 0 HA ILE A 49 4.232 11.458 -0.459 1.00 0.00 H new ATOM 0 HB ILE A 49 1.267 11.826 0.175 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.411 11.766 2.597 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.806 12.370 1.725 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.749 9.794 1.636 1.00 0.00 H new ATOM 0 HG22 ILE A 49 2.109 9.427 -0.068 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.433 9.801 1.061 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.440 14.240 2.598 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.442 14.248 0.818 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.025 13.635 1.704 1.00 0.00 H new ATOM 796 N LYS A 50 3.426 9.912 -2.175 1.00 0.00 N ATOM 797 CA LYS A 50 3.114 8.966 -3.279 1.00 0.00 C ATOM 798 C LYS A 50 2.442 7.708 -2.753 1.00 0.00 C ATOM 799 O LYS A 50 2.968 7.040 -1.887 1.00 0.00 O ATOM 800 CB LYS A 50 4.413 8.588 -3.984 1.00 0.00 C ATOM 801 CG LYS A 50 4.100 7.632 -5.138 1.00 0.00 C ATOM 802 CD LYS A 50 5.413 7.279 -5.839 1.00 0.00 C ATOM 803 CE LYS A 50 5.124 6.292 -6.975 1.00 0.00 C ATOM 804 NZ LYS A 50 4.203 6.912 -7.970 1.00 0.00 N ATOM 0 H LYS A 50 4.264 9.672 -1.646 1.00 0.00 H new ATOM 0 HA LYS A 50 2.428 9.452 -3.973 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.909 9.482 -4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.098 8.116 -3.280 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.615 6.730 -4.763 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.408 8.098 -5.840 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.883 8.180 -6.234 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.113 6.840 -5.128 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.055 6.002 -7.461 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.678 5.382 -6.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.541 6.706 -8.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.247 6.521 -7.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.177 7.942 -7.825 1.00 0.00 H new ATOM 818 N TYR A 51 1.291 7.415 -3.291 1.00 0.00 N ATOM 819 CA TYR A 51 0.567 6.197 -2.833 1.00 0.00 C ATOM 820 C TYR A 51 0.969 5.065 -3.782 1.00 0.00 C ATOM 821 O TYR A 51 0.624 5.093 -4.947 1.00 0.00 O ATOM 822 CB TYR A 51 -0.940 6.441 -2.909 1.00 0.00 C ATOM 823 CG TYR A 51 -1.400 7.627 -2.040 1.00 0.00 C ATOM 824 CD1 TYR A 51 -0.549 8.358 -1.224 1.00 0.00 C ATOM 825 CD2 TYR A 51 -2.735 7.976 -2.080 1.00 0.00 C ATOM 826 CE1 TYR A 51 -1.028 9.410 -0.474 1.00 0.00 C ATOM 827 CE2 TYR A 51 -3.210 9.028 -1.327 1.00 0.00 C ATOM 828 CZ TYR A 51 -2.361 9.752 -0.520 1.00 0.00 C ATOM 829 OH TYR A 51 -2.839 10.807 0.229 1.00 0.00 O ATOM 0 H TYR A 51 0.825 7.958 -4.018 1.00 0.00 H new ATOM 0 HA TYR A 51 0.817 5.946 -1.802 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -1.221 6.626 -3.946 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.465 5.540 -2.592 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.499 8.100 -1.176 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.414 7.419 -2.708 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.352 9.971 0.155 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.258 9.287 -1.370 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.401 11.380 -0.334 1.00 0.00 H new ATOM 839 N MET A 52 1.685 4.094 -3.278 1.00 0.00 N ATOM 840 CA MET A 52 2.102 2.971 -4.166 1.00 0.00 C ATOM 841 C MET A 52 1.078 1.838 -4.132 1.00 0.00 C ATOM 842 O MET A 52 1.164 0.926 -3.333 1.00 0.00 O ATOM 843 CB MET A 52 3.464 2.455 -3.703 1.00 0.00 C ATOM 844 CG MET A 52 4.448 3.632 -3.690 1.00 0.00 C ATOM 845 SD MET A 52 6.184 3.260 -3.344 1.00 0.00 S ATOM 846 CE MET A 52 6.734 3.119 -5.063 1.00 0.00 C ATOM 0 H MET A 52 1.994 4.030 -2.308 1.00 0.00 H new ATOM 0 HA MET A 52 2.168 3.334 -5.192 1.00 0.00 H new ATOM 0 HB2 MET A 52 3.385 2.015 -2.709 1.00 0.00 H new ATOM 0 HB3 MET A 52 3.820 1.671 -4.371 1.00 0.00 H new ATOM 0 HG2 MET A 52 4.396 4.126 -4.660 1.00 0.00 H new ATOM 0 HG3 MET A 52 4.103 4.352 -2.948 1.00 0.00 H new ATOM 0 HE1 MET A 52 7.799 2.888 -5.086 1.00 0.00 H new ATOM 0 HE2 MET A 52 6.179 2.323 -5.559 1.00 0.00 H new ATOM 0 HE3 MET A 52 6.556 4.062 -5.580 1.00 0.00 H new ATOM 856 N CYS A 53 0.130 1.947 -5.023 1.00 0.00 N ATOM 857 CA CYS A 53 -0.950 0.926 -5.126 1.00 0.00 C ATOM 858 C CYS A 53 -0.606 -0.121 -6.178 1.00 0.00 C ATOM 859 O CYS A 53 0.166 0.129 -7.082 1.00 0.00 O ATOM 860 CB CYS A 53 -2.224 1.689 -5.453 1.00 0.00 C ATOM 861 SG CYS A 53 -2.661 2.848 -4.137 1.00 0.00 S ATOM 0 H CYS A 53 0.058 2.712 -5.694 1.00 0.00 H new ATOM 0 HA CYS A 53 -1.075 0.371 -4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -2.093 2.232 -6.389 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.042 0.985 -5.605 1.00 0.00 H new ATOM 866 N CYS A 54 -1.201 -1.272 -6.026 1.00 0.00 N ATOM 867 CA CYS A 54 -0.943 -2.380 -6.987 1.00 0.00 C ATOM 868 C CYS A 54 -2.006 -3.475 -6.844 1.00 0.00 C ATOM 869 O CYS A 54 -2.915 -3.345 -6.050 1.00 0.00 O ATOM 870 CB CYS A 54 0.465 -2.904 -6.694 1.00 0.00 C ATOM 871 SG CYS A 54 0.910 -3.110 -4.953 1.00 0.00 S ATOM 0 H CYS A 54 -1.856 -1.493 -5.276 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.002 -2.033 -8.019 1.00 0.00 H new ATOM 0 HB2 CYS A 54 0.579 -3.868 -7.191 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.183 -2.223 -7.150 1.00 0.00 H new ATOM 876 N ASN A 55 -1.862 -4.521 -7.616 1.00 0.00 N ATOM 877 CA ASN A 55 -2.853 -5.639 -7.557 1.00 0.00 C ATOM 878 C ASN A 55 -2.292 -6.967 -7.059 1.00 0.00 C ATOM 879 O ASN A 55 -3.038 -7.788 -6.565 1.00 0.00 O ATOM 880 CB ASN A 55 -3.431 -5.859 -8.948 1.00 0.00 C ATOM 881 CG ASN A 55 -2.322 -6.395 -9.856 1.00 0.00 C ATOM 882 OD1 ASN A 55 -1.329 -5.611 -10.177 1.00 0.00 O flip ATOM 883 ND2 ASN A 55 -2.348 -7.533 -10.279 1.00 0.00 N flip ATOM 0 H ASN A 55 -1.102 -4.650 -8.284 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.606 -5.330 -6.832 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.260 -6.565 -8.906 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -3.827 -4.925 -9.345 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.121 -8.151 -10.032 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -1.597 -7.871 -10.881 1.00 0.00 H new ATOM 890 N THR A 56 -1.010 -7.169 -7.185 1.00 0.00 N ATOM 891 CA THR A 56 -0.468 -8.465 -6.705 1.00 0.00 C ATOM 892 C THR A 56 -0.111 -8.580 -5.254 1.00 0.00 C ATOM 893 O THR A 56 0.306 -7.663 -4.575 1.00 0.00 O ATOM 894 CB THR A 56 0.761 -8.818 -7.495 1.00 0.00 C ATOM 895 OG1 THR A 56 1.327 -7.584 -7.915 1.00 0.00 O ATOM 896 CG2 THR A 56 0.271 -9.537 -8.706 1.00 0.00 C ATOM 0 H THR A 56 -0.336 -6.517 -7.585 1.00 0.00 H new ATOM 0 HA THR A 56 -1.306 -9.146 -6.850 1.00 0.00 H new ATOM 0 HB THR A 56 1.481 -9.415 -6.935 1.00 0.00 H new ATOM 0 HG1 THR A 56 2.138 -7.757 -8.437 1.00 0.00 H new ATOM 0 HG21 THR A 56 1.120 -9.823 -9.327 1.00 0.00 H new ATOM 0 HG22 THR A 56 -0.275 -10.431 -8.403 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.391 -8.883 -9.274 1.00 0.00 H new ATOM 904 N ASP A 57 -0.294 -9.791 -4.828 1.00 0.00 N ATOM 905 CA ASP A 57 0.010 -10.060 -3.404 1.00 0.00 C ATOM 906 C ASP A 57 1.466 -9.699 -3.240 1.00 0.00 C ATOM 907 O ASP A 57 2.213 -9.711 -4.199 1.00 0.00 O ATOM 908 CB ASP A 57 -0.193 -11.529 -3.079 1.00 0.00 C ATOM 909 CG ASP A 57 -1.480 -11.999 -3.747 1.00 0.00 C ATOM 910 OD1 ASP A 57 -2.390 -11.187 -3.758 1.00 0.00 O ATOM 911 OD2 ASP A 57 -1.481 -13.129 -4.201 1.00 0.00 O ATOM 0 H ASP A 57 -0.628 -10.581 -5.380 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.641 -9.491 -2.740 1.00 0.00 H new ATOM 0 HB2 ASP A 57 0.654 -12.116 -3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -0.251 -11.674 -2.000 1.00 0.00 H new ATOM 916 N LYS A 58 1.797 -9.397 -2.017 1.00 0.00 N ATOM 917 CA LYS A 58 3.183 -8.998 -1.612 1.00 0.00 C ATOM 918 C LYS A 58 3.673 -7.632 -2.079 1.00 0.00 C ATOM 919 O LYS A 58 4.532 -7.014 -1.482 1.00 0.00 O ATOM 920 CB LYS A 58 4.139 -10.002 -2.126 1.00 0.00 C ATOM 921 CG LYS A 58 3.665 -11.382 -1.655 1.00 0.00 C ATOM 922 CD LYS A 58 4.513 -12.454 -2.336 1.00 0.00 C ATOM 923 CE LYS A 58 4.012 -13.828 -1.889 1.00 0.00 C ATOM 924 NZ LYS A 58 4.813 -14.896 -2.552 1.00 0.00 N ATOM 0 H LYS A 58 1.134 -9.410 -1.242 1.00 0.00 H new ATOM 0 HA LYS A 58 3.133 -8.940 -0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.185 -9.964 -3.214 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.144 -9.797 -1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.755 -11.462 -0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.612 -11.523 -1.899 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.443 -12.360 -3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.563 -12.330 -2.072 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.092 -13.920 -0.806 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.958 -13.941 -2.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.469 -15.829 -2.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.715 -14.813 -3.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.814 -14.793 -2.290 1.00 0.00 H new ATOM 938 N CYS A 59 3.085 -7.230 -3.154 1.00 0.00 N ATOM 939 CA CYS A 59 3.410 -5.917 -3.803 1.00 0.00 C ATOM 940 C CYS A 59 3.313 -4.659 -2.922 1.00 0.00 C ATOM 941 O CYS A 59 3.548 -3.574 -3.417 1.00 0.00 O ATOM 942 CB CYS A 59 2.486 -5.688 -5.000 1.00 0.00 C ATOM 943 SG CYS A 59 0.809 -5.103 -4.650 1.00 0.00 S ATOM 0 H CYS A 59 2.365 -7.766 -3.638 1.00 0.00 H new ATOM 0 HA CYS A 59 4.462 -6.027 -4.068 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.964 -4.967 -5.663 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.409 -6.625 -5.551 1.00 0.00 H new ATOM 948 N ASN A 60 2.983 -4.782 -1.665 1.00 0.00 N ATOM 949 CA ASN A 60 2.891 -3.551 -0.828 1.00 0.00 C ATOM 950 C ASN A 60 3.139 -3.851 0.657 1.00 0.00 C ATOM 951 O ASN A 60 3.971 -4.703 0.911 1.00 0.00 O ATOM 952 CB ASN A 60 1.505 -2.976 -1.050 1.00 0.00 C ATOM 953 CG ASN A 60 0.483 -4.015 -0.598 1.00 0.00 C ATOM 954 OD1 ASN A 60 0.265 -5.009 -1.260 1.00 0.00 O ATOM 955 ND2 ASN A 60 -0.159 -3.821 0.522 1.00 0.00 N ATOM 956 OXT ASN A 60 2.485 -3.209 1.465 1.00 0.00 O ATOM 0 H ASN A 60 2.777 -5.660 -1.189 1.00 0.00 H new ATOM 0 HA ASN A 60 3.661 -2.836 -1.118 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.382 -2.051 -0.487 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.359 -2.731 -2.102 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.845 -4.505 0.842 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.025 -2.985 1.077 1.00 0.00 H new TER 963 ASN A 60