USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 462 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 48 GLN : amide:sc= 0.883 K(o=2.1,f=-5.3!) USER MOD Set 1.2: A 49 THR OG1 : rot -49:sc= 1.23 USER MOD Set 2.1: A 26 LYS NZ :NH3+ 150:sc= -4.33! (180deg=-4.68!) USER MOD Set 2.2: A 28 THR OG1 : rot 180:sc= -0.016 USER MOD Single : A 1 TRP N :NH3+ 129:sc= 0.0182 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 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 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.8) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 27:sc= 1.24 USER MOD Single : A 24 TYR OH : rot 1:sc= -0.0232 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -117:sc= -0.337 (180deg=-1.71!) USER MOD Single : A 38 SER OG : rot -74:sc= 1.12 USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.69 K(o=0.69,f=-0.89) USER MOD Single : A 45 ASN : amide:sc= -0.337 K(o=-0.34,f=-1.1) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -115:sc= 0.503 (180deg=-0.35) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.598 -12.676 3.131 1.00 0.00 N ATOM 2 CA TRP A 1 12.191 -11.613 2.256 1.00 0.00 C ATOM 3 C TRP A 1 13.308 -10.582 2.116 1.00 0.00 C ATOM 4 O TRP A 1 14.062 -10.290 3.041 1.00 0.00 O ATOM 5 CB TRP A 1 10.793 -11.026 2.697 1.00 0.00 C ATOM 6 CG TRP A 1 10.302 -9.737 2.056 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.404 -9.554 1.046 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.721 -8.420 2.468 1.00 0.00 C ATOM 9 NE1 TRP A 1 9.233 -8.230 0.795 1.00 0.00 N ATOM 10 CE2 TRP A 1 10.071 -7.509 1.619 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.579 -7.978 3.478 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.278 -6.145 1.748 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.740 -6.597 3.648 1.00 0.00 C ATOM 14 CH2 TRP A 1 11.094 -5.689 2.795 1.00 0.00 C ATOM 0 H1 TRP A 1 11.870 -12.824 3.859 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.721 -13.550 2.581 1.00 0.00 H new ATOM 0 H3 TRP A 1 13.498 -12.425 3.587 1.00 0.00 H new ATOM 0 HA TRP A 1 12.027 -12.000 1.250 1.00 0.00 H new ATOM 0 HB2 TRP A 1 10.041 -11.793 2.513 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.828 -10.866 3.775 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.899 -10.350 0.519 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.590 -7.834 0.109 1.00 0.00 H new ATOM 0 HE3 TRP A 1 12.103 -8.681 4.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.822 -5.449 1.059 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.368 -6.227 4.445 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.226 -4.628 2.946 1.00 0.00 H new ATOM 25 N GLN A 2 13.371 -9.962 0.911 1.00 0.00 N ATOM 26 CA GLN A 2 14.192 -8.846 0.480 1.00 0.00 C ATOM 27 C GLN A 2 13.157 -8.092 -0.373 1.00 0.00 C ATOM 28 O GLN A 2 12.284 -8.808 -0.869 1.00 0.00 O ATOM 29 CB GLN A 2 15.447 -9.301 -0.326 1.00 0.00 C ATOM 30 CG GLN A 2 16.597 -9.860 0.565 1.00 0.00 C ATOM 31 CD GLN A 2 17.843 -10.265 -0.243 1.00 0.00 C ATOM 32 OE1 GLN A 2 17.880 -10.289 -1.466 1.00 0.00 O ATOM 33 NE2 GLN A 2 18.953 -10.615 0.448 1.00 0.00 N ATOM 0 H GLN A 2 12.775 -10.281 0.147 1.00 0.00 H new ATOM 0 HA GLN A 2 14.640 -8.256 1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 2 15.149 -10.067 -1.042 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.824 -8.456 -0.902 1.00 0.00 H new ATOM 0 HG2 GLN A 2 16.877 -9.107 1.301 1.00 0.00 H new ATOM 0 HG3 GLN A 2 16.232 -10.726 1.118 1.00 0.00 H new ATOM 0 HE21 GLN A 2 18.944 -10.602 1.468 1.00 0.00 H new ATOM 0 HE22 GLN A 2 19.798 -10.892 -0.051 1.00 0.00 H new ATOM 42 N PRO A 3 13.133 -6.755 -0.606 1.00 0.00 N ATOM 43 CA PRO A 3 11.964 -6.047 -1.137 1.00 0.00 C ATOM 44 C PRO A 3 11.743 -6.102 -2.671 1.00 0.00 C ATOM 45 O PRO A 3 12.629 -5.635 -3.392 1.00 0.00 O ATOM 46 CB PRO A 3 12.115 -4.583 -0.638 1.00 0.00 C ATOM 47 CG PRO A 3 13.398 -4.545 0.212 1.00 0.00 C ATOM 48 CD PRO A 3 14.143 -5.835 -0.112 1.00 0.00 C ATOM 0 HA PRO A 3 11.069 -6.551 -0.773 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.185 -3.891 -1.478 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.249 -4.282 -0.048 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.003 -3.671 -0.031 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.163 -4.485 1.275 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.917 -5.664 -0.860 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.638 -6.235 0.773 1.00 0.00 H new ATOM 56 N PRO A 4 10.620 -6.683 -3.187 1.00 0.00 N ATOM 57 CA PRO A 4 10.256 -6.747 -4.610 1.00 0.00 C ATOM 58 C PRO A 4 9.679 -5.426 -5.178 1.00 0.00 C ATOM 59 O PRO A 4 10.385 -4.420 -5.228 1.00 0.00 O ATOM 60 CB PRO A 4 9.236 -7.927 -4.693 1.00 0.00 C ATOM 61 CG PRO A 4 9.383 -8.663 -3.363 1.00 0.00 C ATOM 62 CD PRO A 4 9.754 -7.549 -2.392 1.00 0.00 C ATOM 0 HA PRO A 4 11.137 -6.906 -5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.219 -7.562 -4.833 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.457 -8.583 -5.535 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.457 -9.160 -3.072 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.155 -9.431 -3.410 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.872 -7.017 -2.035 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.270 -7.937 -1.514 1.00 0.00 H new ATOM 70 N TRP A 5 8.386 -5.417 -5.643 1.00 0.00 N ATOM 71 CA TRP A 5 7.677 -4.268 -6.221 1.00 0.00 C ATOM 72 C TRP A 5 6.971 -3.371 -5.210 1.00 0.00 C ATOM 73 O TRP A 5 7.341 -2.218 -4.994 1.00 0.00 O ATOM 74 CB TRP A 5 6.707 -4.613 -7.425 1.00 0.00 C ATOM 75 CG TRP A 5 5.670 -5.761 -7.413 1.00 0.00 C ATOM 76 CD1 TRP A 5 5.899 -7.032 -7.854 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.223 -5.642 -7.328 1.00 0.00 C ATOM 78 NE1 TRP A 5 4.699 -7.707 -8.063 1.00 0.00 N ATOM 79 CE2 TRP A 5 3.661 -6.849 -7.798 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.386 -4.649 -6.840 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.275 -7.043 -7.827 1.00 0.00 C ATOM 82 CZ3 TRP A 5 2.006 -4.799 -6.913 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.446 -5.982 -7.416 1.00 0.00 C ATOM 0 H TRP A 5 7.804 -6.254 -5.615 1.00 0.00 H new ATOM 0 HA TRP A 5 8.505 -3.693 -6.635 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.146 -3.702 -7.632 1.00 0.00 H new ATOM 0 HB3 TRP A 5 7.349 -4.795 -8.287 1.00 0.00 H new ATOM 0 HD1 TRP A 5 6.878 -7.457 -8.019 1.00 0.00 H new ATOM 0 HE1 TRP A 5 4.607 -8.677 -8.363 1.00 0.00 H new ATOM 0 HE3 TRP A 5 3.808 -3.757 -6.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.853 -7.981 -8.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.361 -3.999 -6.580 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.373 -6.080 -7.489 1.00 0.00 H new ATOM 94 N TYR A 6 5.904 -3.926 -4.578 1.00 0.00 N ATOM 95 CA TYR A 6 4.881 -3.418 -3.642 1.00 0.00 C ATOM 96 C TYR A 6 5.263 -2.321 -2.683 1.00 0.00 C ATOM 97 O TYR A 6 4.757 -1.201 -2.677 1.00 0.00 O ATOM 98 CB TYR A 6 4.313 -4.641 -2.815 1.00 0.00 C ATOM 99 CG TYR A 6 4.518 -5.972 -3.510 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.594 -6.498 -4.426 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.626 -6.766 -3.158 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.730 -7.799 -4.937 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.766 -8.062 -3.696 1.00 0.00 C ATOM 104 CZ TYR A 6 4.839 -8.562 -4.600 1.00 0.00 C ATOM 105 OH TYR A 6 5.007 -9.861 -5.114 1.00 0.00 O ATOM 0 H TYR A 6 5.718 -4.914 -4.751 1.00 0.00 H new ATOM 0 HA TYR A 6 4.153 -2.936 -4.294 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.797 -4.669 -1.839 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.248 -4.490 -2.638 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.761 -5.889 -4.745 1.00 0.00 H new ATOM 0 HD2 TYR A 6 6.370 -6.382 -2.475 1.00 0.00 H new ATOM 0 HE1 TYR A 6 2.973 -8.205 -5.591 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.606 -8.674 -3.401 1.00 0.00 H new ATOM 0 HH TYR A 6 5.841 -10.243 -4.770 1.00 0.00 H new ATOM 115 N CYS A 7 6.252 -2.660 -1.850 1.00 0.00 N ATOM 116 CA CYS A 7 6.872 -1.957 -0.742 1.00 0.00 C ATOM 117 C CYS A 7 7.374 -0.576 -1.029 1.00 0.00 C ATOM 118 O CYS A 7 7.244 0.346 -0.233 1.00 0.00 O ATOM 119 CB CYS A 7 8.066 -2.817 -0.211 1.00 0.00 C ATOM 120 SG CYS A 7 7.563 -4.550 -0.306 1.00 0.00 S ATOM 0 H CYS A 7 6.695 -3.572 -1.964 1.00 0.00 H new ATOM 0 HA CYS A 7 6.075 -1.824 -0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.961 -2.643 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.310 -2.543 0.815 1.00 0.00 H new ATOM 125 N LYS A 8 7.967 -0.486 -2.237 1.00 0.00 N ATOM 126 CA LYS A 8 8.655 0.628 -2.806 1.00 0.00 C ATOM 127 C LYS A 8 7.846 1.124 -4.016 1.00 0.00 C ATOM 128 O LYS A 8 8.402 1.755 -4.910 1.00 0.00 O ATOM 129 CB LYS A 8 10.026 -0.017 -3.194 1.00 0.00 C ATOM 130 CG LYS A 8 11.156 0.845 -3.738 1.00 0.00 C ATOM 131 CD LYS A 8 12.317 -0.061 -4.191 1.00 0.00 C ATOM 132 CE LYS A 8 13.647 0.666 -4.479 1.00 0.00 C ATOM 133 NZ LYS A 8 13.511 1.703 -5.533 1.00 0.00 N ATOM 0 H LYS A 8 7.960 -1.280 -2.877 1.00 0.00 H new ATOM 0 HA LYS A 8 8.787 1.501 -2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.406 -0.524 -2.307 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.821 -0.787 -3.938 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.800 1.445 -4.576 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.500 1.540 -2.972 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.492 -0.812 -3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.011 -0.593 -5.091 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.010 1.130 -3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.397 -0.063 -4.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.431 2.162 -5.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.191 1.259 -6.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.816 2.415 -5.232 1.00 0.00 H new ATOM 147 N GLU A 9 6.507 0.830 -4.104 1.00 0.00 N ATOM 148 CA GLU A 9 5.700 1.160 -5.275 1.00 0.00 C ATOM 149 C GLU A 9 4.963 2.489 -5.111 1.00 0.00 C ATOM 150 O GLU A 9 4.457 2.723 -4.008 1.00 0.00 O ATOM 151 CB GLU A 9 4.699 0.039 -5.621 1.00 0.00 C ATOM 152 CG GLU A 9 4.250 0.014 -7.103 1.00 0.00 C ATOM 153 CD GLU A 9 5.446 -0.217 -8.051 1.00 0.00 C ATOM 154 OE1 GLU A 9 6.248 -1.140 -7.760 1.00 0.00 O ATOM 155 OE2 GLU A 9 5.578 0.518 -9.063 1.00 0.00 O ATOM 0 H GLU A 9 5.986 0.363 -3.362 1.00 0.00 H new ATOM 0 HA GLU A 9 6.400 1.261 -6.104 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.150 -0.922 -5.375 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.818 0.149 -4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.512 -0.775 -7.248 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.763 0.956 -7.353 1.00 0.00 H new ATOM 162 N PRO A 10 4.857 3.393 -6.126 1.00 0.00 N ATOM 163 CA PRO A 10 4.268 4.713 -5.986 1.00 0.00 C ATOM 164 C PRO A 10 2.758 4.661 -5.783 1.00 0.00 C ATOM 165 O PRO A 10 2.023 4.323 -6.711 1.00 0.00 O ATOM 166 CB PRO A 10 4.665 5.476 -7.272 1.00 0.00 C ATOM 167 CG PRO A 10 5.901 4.726 -7.747 1.00 0.00 C ATOM 168 CD PRO A 10 5.519 3.289 -7.418 1.00 0.00 C ATOM 0 HA PRO A 10 4.637 5.218 -5.093 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.869 5.454 -8.016 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.883 6.524 -7.068 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.086 4.869 -8.812 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.802 5.043 -7.222 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.856 2.868 -8.174 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.396 2.643 -7.367 1.00 0.00 H new ATOM 176 N VAL A 11 2.293 5.007 -4.553 1.00 0.00 N ATOM 177 CA VAL A 11 0.906 5.077 -4.102 1.00 0.00 C ATOM 178 C VAL A 11 0.207 6.291 -4.708 1.00 0.00 C ATOM 179 O VAL A 11 0.753 7.391 -4.791 1.00 0.00 O ATOM 180 CB VAL A 11 0.776 4.963 -2.581 1.00 0.00 C ATOM 181 CG1 VAL A 11 1.522 6.076 -1.814 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.701 4.859 -2.148 1.00 0.00 C ATOM 0 H VAL A 11 2.939 5.261 -3.806 1.00 0.00 H new ATOM 0 HA VAL A 11 0.376 4.201 -4.476 1.00 0.00 H new ATOM 0 HB VAL A 11 1.273 4.033 -2.305 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.387 5.933 -0.742 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.584 6.034 -2.054 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.122 7.048 -2.103 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.757 4.779 -1.062 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.240 5.748 -2.475 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.151 3.975 -2.600 1.00 0.00 H new ATOM 192 N ARG A 12 -1.000 6.034 -5.250 1.00 0.00 N ATOM 193 CA ARG A 12 -1.778 6.937 -6.061 1.00 0.00 C ATOM 194 C ARG A 12 -3.170 6.913 -5.514 1.00 0.00 C ATOM 195 O ARG A 12 -3.646 5.806 -5.255 1.00 0.00 O ATOM 196 CB ARG A 12 -1.897 6.334 -7.490 1.00 0.00 C ATOM 197 CG ARG A 12 -0.575 6.158 -8.224 1.00 0.00 C ATOM 198 CD ARG A 12 -0.003 7.486 -8.714 1.00 0.00 C ATOM 199 NE ARG A 12 1.151 7.227 -9.674 1.00 0.00 N ATOM 200 CZ ARG A 12 2.410 7.622 -9.469 1.00 0.00 C ATOM 201 NH1 ARG A 12 2.782 8.410 -8.472 1.00 0.00 N ATOM 202 NH2 ARG A 12 3.337 7.208 -10.316 1.00 0.00 N ATOM 0 H ARG A 12 -1.466 5.137 -5.115 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.328 7.930 -6.070 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.388 5.364 -7.419 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.544 6.976 -8.087 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.145 5.677 -7.561 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.720 5.492 -9.074 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.780 8.065 -9.213 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.342 8.079 -7.867 1.00 0.00 H new ATOM 0 HE ARG A 12 0.948 6.716 -10.533 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.089 8.751 -7.806 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.761 8.676 -8.370 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.081 6.605 -11.098 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.308 7.492 -10.188 1.00 0.00 H new ATOM 216 N ILE A 13 -3.864 8.084 -5.360 1.00 0.00 N ATOM 217 CA ILE A 13 -5.257 8.143 -4.929 1.00 0.00 C ATOM 218 C ILE A 13 -6.202 8.283 -6.114 1.00 0.00 C ATOM 219 O ILE A 13 -7.240 7.617 -6.158 1.00 0.00 O ATOM 220 CB ILE A 13 -5.527 9.082 -3.764 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.897 8.730 -3.177 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.451 10.580 -4.065 1.00 0.00 C ATOM 223 CD1 ILE A 13 -7.264 9.326 -1.815 1.00 0.00 C ATOM 0 H ILE A 13 -3.453 9.001 -5.537 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.483 7.174 -4.484 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.713 8.921 -3.057 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.658 9.039 -3.894 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.958 7.645 -3.095 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.662 11.145 -3.157 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.452 10.829 -4.423 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.185 10.835 -4.830 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.260 8.990 -1.527 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.541 8.999 -1.068 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.252 10.414 -1.879 1.00 0.00 H new ATOM 235 N GLY A 14 -5.812 9.128 -7.108 1.00 0.00 N ATOM 236 CA GLY A 14 -6.512 9.279 -8.388 1.00 0.00 C ATOM 237 C GLY A 14 -7.062 10.666 -8.667 1.00 0.00 C ATOM 238 O GLY A 14 -6.512 11.677 -8.243 1.00 0.00 O ATOM 0 H GLY A 14 -4.989 9.726 -7.029 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.827 9.009 -9.192 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.336 8.566 -8.419 1.00 0.00 H new ATOM 285 N LYS A 18 -14.587 9.845 -5.528 1.00 0.00 N ATOM 286 CA LYS A 18 -14.713 8.969 -4.386 1.00 0.00 C ATOM 287 C LYS A 18 -13.394 8.925 -3.620 1.00 0.00 C ATOM 288 O LYS A 18 -12.345 9.346 -4.120 1.00 0.00 O ATOM 289 CB LYS A 18 -15.098 7.550 -4.894 1.00 0.00 C ATOM 290 CG LYS A 18 -15.704 6.581 -3.864 1.00 0.00 C ATOM 291 CD LYS A 18 -17.170 6.217 -4.169 1.00 0.00 C ATOM 292 CE LYS A 18 -18.181 7.382 -4.124 1.00 0.00 C ATOM 293 NZ LYS A 18 -19.525 6.898 -4.517 1.00 0.00 N ATOM 0 HA LYS A 18 -15.486 9.336 -3.711 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -15.810 7.664 -5.712 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.205 7.086 -5.312 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -15.107 5.669 -3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.646 7.030 -2.873 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -17.212 5.764 -5.159 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.490 5.457 -3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -18.217 7.806 -3.120 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.861 8.179 -4.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -20.201 7.687 -4.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.487 6.514 -5.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -19.831 6.152 -3.860 1.00 0.00 H new ATOM 307 N GLN A 19 -13.444 8.341 -2.397 1.00 0.00 N ATOM 308 CA GLN A 19 -12.355 7.962 -1.533 1.00 0.00 C ATOM 309 C GLN A 19 -12.848 6.697 -0.795 1.00 0.00 C ATOM 310 O GLN A 19 -13.757 6.791 0.026 1.00 0.00 O ATOM 311 CB GLN A 19 -11.955 9.007 -0.437 1.00 0.00 C ATOM 312 CG GLN A 19 -11.802 10.516 -0.739 1.00 0.00 C ATOM 313 CD GLN A 19 -10.381 10.844 -1.134 1.00 0.00 C ATOM 314 OE1 GLN A 19 -9.485 10.759 -0.305 1.00 0.00 O ATOM 315 NE2 GLN A 19 -10.116 11.189 -2.400 1.00 0.00 N ATOM 0 H GLN A 19 -14.343 8.112 -1.973 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.470 7.841 -2.157 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.696 8.922 0.358 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.003 8.675 -0.023 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -12.482 10.801 -1.542 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -12.083 11.097 0.139 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.874 11.256 -3.080 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.156 11.385 -2.685 1.00 0.00 H new ATOM 324 N PHE A 20 -12.274 5.494 -1.031 1.00 0.00 N ATOM 325 CA PHE A 20 -12.584 4.252 -0.303 1.00 0.00 C ATOM 326 C PHE A 20 -11.419 3.976 0.664 1.00 0.00 C ATOM 327 O PHE A 20 -10.281 4.051 0.209 1.00 0.00 O ATOM 328 CB PHE A 20 -12.662 3.013 -1.263 1.00 0.00 C ATOM 329 CG PHE A 20 -13.708 3.128 -2.358 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.087 2.978 -2.075 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.320 3.270 -3.713 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.031 2.915 -3.113 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.266 3.219 -4.746 1.00 0.00 C ATOM 334 CZ PHE A 20 -15.619 3.022 -4.447 1.00 0.00 C ATOM 0 H PHE A 20 -11.565 5.362 -1.752 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.544 4.383 0.197 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.686 2.866 -1.725 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.872 2.123 -0.670 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.417 2.911 -1.049 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.278 3.420 -3.954 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.078 2.784 -2.882 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -13.951 3.332 -5.773 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.344 2.953 -5.244 1.00 0.00 H new ATOM 344 N SER A 21 -11.625 3.639 1.983 1.00 0.00 N ATOM 345 CA SER A 21 -10.545 3.357 2.966 1.00 0.00 C ATOM 346 C SER A 21 -9.768 2.060 2.731 1.00 0.00 C ATOM 347 O SER A 21 -10.326 0.973 2.595 1.00 0.00 O ATOM 348 CB SER A 21 -10.968 3.463 4.472 1.00 0.00 C ATOM 349 OG SER A 21 -9.836 3.627 5.343 1.00 0.00 O ATOM 0 H SER A 21 -12.559 3.558 2.385 1.00 0.00 H new ATOM 0 HA SER A 21 -9.863 4.182 2.762 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.647 4.306 4.599 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.517 2.566 4.758 1.00 0.00 H new ATOM 0 HG SER A 21 -10.144 3.691 6.271 1.00 0.00 H new ATOM 355 N SER A 22 -8.428 2.219 2.649 1.00 0.00 N ATOM 356 CA SER A 22 -7.424 1.220 2.301 1.00 0.00 C ATOM 357 C SER A 22 -6.183 1.327 3.191 1.00 0.00 C ATOM 358 O SER A 22 -6.139 2.053 4.183 1.00 0.00 O ATOM 359 CB SER A 22 -6.966 1.463 0.814 1.00 0.00 C ATOM 360 OG SER A 22 -6.802 2.862 0.586 1.00 0.00 O ATOM 0 H SER A 22 -7.999 3.124 2.842 1.00 0.00 H new ATOM 0 HA SER A 22 -7.871 0.235 2.436 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.029 0.941 0.622 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.705 1.056 0.124 1.00 0.00 H new ATOM 0 HG SER A 22 -6.587 3.308 1.432 1.00 0.00 H new ATOM 366 N PHE A 23 -5.124 0.583 2.778 1.00 0.00 N ATOM 367 CA PHE A 23 -3.777 0.502 3.326 1.00 0.00 C ATOM 368 C PHE A 23 -2.702 0.419 2.214 1.00 0.00 C ATOM 369 O PHE A 23 -2.951 -0.122 1.130 1.00 0.00 O ATOM 370 CB PHE A 23 -3.606 -0.764 4.234 1.00 0.00 C ATOM 371 CG PHE A 23 -4.352 -0.598 5.538 1.00 0.00 C ATOM 372 CD1 PHE A 23 -3.714 -0.010 6.645 1.00 0.00 C ATOM 373 CD2 PHE A 23 -5.689 -1.019 5.688 1.00 0.00 C ATOM 374 CE1 PHE A 23 -4.391 0.181 7.861 1.00 0.00 C ATOM 375 CE2 PHE A 23 -6.372 -0.847 6.903 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.724 -0.239 7.988 1.00 0.00 C ATOM 0 H PHE A 23 -5.220 -0.031 1.970 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.639 1.413 3.908 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.975 -1.645 3.709 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.548 -0.932 4.435 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.683 0.301 6.558 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.197 -1.482 4.854 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.888 0.649 8.694 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.394 -1.182 7.002 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.250 -0.094 8.920 1.00 0.00 H new ATOM 386 N TYR A 24 -1.450 0.899 2.522 1.00 0.00 N ATOM 387 CA TYR A 24 -0.224 0.761 1.717 1.00 0.00 C ATOM 388 C TYR A 24 1.002 0.581 2.652 1.00 0.00 C ATOM 389 O TYR A 24 0.924 0.865 3.848 1.00 0.00 O ATOM 390 CB TYR A 24 -0.020 1.823 0.564 1.00 0.00 C ATOM 391 CG TYR A 24 0.668 3.108 0.982 1.00 0.00 C ATOM 392 CD1 TYR A 24 -0.016 4.082 1.730 1.00 0.00 C ATOM 393 CD2 TYR A 24 2.044 3.293 0.716 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.645 5.221 2.205 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.724 4.412 1.237 1.00 0.00 C ATOM 396 CZ TYR A 24 2.019 5.382 1.968 1.00 0.00 C ATOM 397 OH TYR A 24 2.666 6.528 2.476 1.00 0.00 O ATOM 0 H TYR A 24 -1.281 1.415 3.385 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.345 -0.149 1.129 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.562 1.362 -0.234 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.995 2.072 0.145 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.067 3.950 1.941 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.576 2.574 0.111 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.099 5.974 2.753 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.786 4.523 1.074 1.00 0.00 H new ATOM 0 HH TYR A 24 2.020 7.078 2.967 1.00 0.00 H new ATOM 407 N PHE A 25 2.169 0.100 2.123 1.00 0.00 N ATOM 408 CA PHE A 25 3.406 -0.146 2.866 1.00 0.00 C ATOM 409 C PHE A 25 4.356 1.027 2.647 1.00 0.00 C ATOM 410 O PHE A 25 4.626 1.389 1.498 1.00 0.00 O ATOM 411 CB PHE A 25 4.079 -1.509 2.419 1.00 0.00 C ATOM 412 CG PHE A 25 5.038 -2.051 3.461 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.393 -1.656 3.519 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.587 -3.009 4.396 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.221 -2.162 4.541 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.376 -3.462 5.448 1.00 0.00 C ATOM 417 CZ PHE A 25 6.698 -3.011 5.522 1.00 0.00 C ATOM 0 H PHE A 25 2.257 -0.129 1.133 1.00 0.00 H new ATOM 0 HA PHE A 25 3.176 -0.233 3.928 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.302 -2.248 2.226 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.614 -1.356 1.482 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.792 -0.971 2.785 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.588 -3.406 4.290 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.266 -1.892 4.567 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.979 -4.143 6.187 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.322 -3.322 6.346 1.00 0.00 H new ATOM 427 N LYS A 26 4.898 1.628 3.755 1.00 0.00 N ATOM 428 CA LYS A 26 5.890 2.685 3.662 1.00 0.00 C ATOM 429 C LYS A 26 7.295 2.080 3.681 1.00 0.00 C ATOM 430 O LYS A 26 7.752 1.574 4.705 1.00 0.00 O ATOM 431 CB LYS A 26 5.801 3.726 4.799 1.00 0.00 C ATOM 432 CG LYS A 26 5.381 5.138 4.425 1.00 0.00 C ATOM 433 CD LYS A 26 5.991 5.929 3.255 1.00 0.00 C ATOM 434 CE LYS A 26 7.511 6.018 3.152 1.00 0.00 C ATOM 435 NZ LYS A 26 8.028 5.185 2.040 1.00 0.00 N ATOM 0 H LYS A 26 4.646 1.378 4.711 1.00 0.00 H new ATOM 0 HA LYS A 26 5.685 3.203 2.725 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.098 3.352 5.544 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.777 3.782 5.281 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.307 5.099 4.241 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.530 5.747 5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.621 5.490 2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.602 6.946 3.303 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.807 7.056 2.999 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.960 5.694 4.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.898 5.611 1.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.235 4.228 2.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.314 5.131 1.286 1.00 0.00 H new ATOM 449 N TRP A 27 8.026 2.168 2.551 1.00 0.00 N ATOM 450 CA TRP A 27 9.398 1.720 2.306 1.00 0.00 C ATOM 451 C TRP A 27 10.459 2.384 3.176 1.00 0.00 C ATOM 452 O TRP A 27 11.377 1.727 3.665 1.00 0.00 O ATOM 453 CB TRP A 27 9.666 1.919 0.783 1.00 0.00 C ATOM 454 CG TRP A 27 11.062 2.068 0.231 1.00 0.00 C ATOM 455 CD1 TRP A 27 11.667 3.136 -0.352 1.00 0.00 C ATOM 456 CD2 TRP A 27 12.049 1.048 0.369 1.00 0.00 C ATOM 457 NE1 TRP A 27 12.985 2.839 -0.599 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.249 1.563 -0.147 1.00 0.00 C ATOM 459 CE3 TRP A 27 11.974 -0.214 0.922 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.420 0.809 -0.116 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.149 -0.969 0.998 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.362 -0.470 0.477 1.00 0.00 C ATOM 0 H TRP A 27 7.627 2.595 1.715 1.00 0.00 H new ATOM 0 HA TRP A 27 9.481 0.672 2.594 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.214 1.070 0.270 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.111 2.807 0.479 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.185 4.074 -0.585 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.659 3.461 -1.045 1.00 0.00 H new ATOM 0 HE3 TRP A 27 11.036 -0.607 1.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.341 1.190 -0.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 13.128 -1.945 1.461 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.256 -1.074 0.533 1.00 0.00 H new ATOM 473 N THR A 28 10.335 3.718 3.408 1.00 0.00 N ATOM 474 CA THR A 28 11.232 4.476 4.284 1.00 0.00 C ATOM 475 C THR A 28 10.836 4.372 5.760 1.00 0.00 C ATOM 476 O THR A 28 11.714 4.475 6.611 1.00 0.00 O ATOM 477 CB THR A 28 11.583 5.910 3.852 1.00 0.00 C ATOM 478 OG1 THR A 28 10.451 6.737 3.631 1.00 0.00 O ATOM 479 CG2 THR A 28 12.344 5.847 2.517 1.00 0.00 C ATOM 0 H THR A 28 9.603 4.288 2.985 1.00 0.00 H new ATOM 0 HA THR A 28 12.185 3.962 4.158 1.00 0.00 H new ATOM 0 HB THR A 28 12.166 6.339 4.667 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.747 7.632 3.362 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.601 6.857 2.196 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.256 5.264 2.645 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.715 5.375 1.762 1.00 0.00 H new ATOM 487 N ALA A 29 9.533 4.107 6.125 1.00 0.00 N ATOM 488 CA ALA A 29 9.158 3.838 7.528 1.00 0.00 C ATOM 489 C ALA A 29 9.402 2.380 7.976 1.00 0.00 C ATOM 490 O ALA A 29 9.833 2.125 9.102 1.00 0.00 O ATOM 491 CB ALA A 29 7.678 4.206 7.825 1.00 0.00 C ATOM 0 H ALA A 29 8.753 4.078 5.468 1.00 0.00 H new ATOM 0 HA ALA A 29 9.822 4.483 8.104 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.452 3.990 8.869 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.521 5.267 7.632 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.021 3.619 7.182 1.00 0.00 H new ATOM 497 N LYS A 30 9.105 1.402 7.071 1.00 0.00 N ATOM 498 CA LYS A 30 9.252 -0.052 7.201 1.00 0.00 C ATOM 499 C LYS A 30 8.067 -0.724 7.907 1.00 0.00 C ATOM 500 O LYS A 30 8.165 -1.797 8.504 1.00 0.00 O ATOM 501 CB LYS A 30 10.638 -0.527 7.739 1.00 0.00 C ATOM 502 CG LYS A 30 11.086 -1.917 7.245 1.00 0.00 C ATOM 503 CD LYS A 30 11.567 -1.939 5.782 1.00 0.00 C ATOM 504 CE LYS A 30 12.385 -3.199 5.465 1.00 0.00 C ATOM 505 NZ LYS A 30 13.047 -3.098 4.138 1.00 0.00 N ATOM 0 H LYS A 30 8.724 1.649 6.157 1.00 0.00 H new ATOM 0 HA LYS A 30 9.230 -0.409 6.172 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.393 0.205 7.452 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.604 -0.539 8.828 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.891 -2.277 7.886 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.256 -2.615 7.354 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.705 -1.889 5.116 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.173 -1.054 5.586 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.138 -3.349 6.238 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.732 -4.072 5.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.591 -3.965 3.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.326 -2.979 3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.688 -2.279 4.131 1.00 0.00 H new ATOM 519 N LYS A 31 6.882 -0.069 7.823 1.00 0.00 N ATOM 520 CA LYS A 31 5.632 -0.500 8.398 1.00 0.00 C ATOM 521 C LYS A 31 4.530 -0.022 7.463 1.00 0.00 C ATOM 522 O LYS A 31 4.764 0.751 6.531 1.00 0.00 O ATOM 523 CB LYS A 31 5.523 0.060 9.853 1.00 0.00 C ATOM 524 CG LYS A 31 4.268 -0.251 10.694 1.00 0.00 C ATOM 525 CD LYS A 31 3.891 -1.748 10.793 1.00 0.00 C ATOM 526 CE LYS A 31 2.532 -1.997 11.471 1.00 0.00 C ATOM 527 NZ LYS A 31 1.442 -1.348 10.699 1.00 0.00 N ATOM 0 H LYS A 31 6.793 0.815 7.323 1.00 0.00 H new ATOM 0 HA LYS A 31 5.550 -1.583 8.489 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.387 -0.304 10.409 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.616 1.144 9.794 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.422 0.135 11.702 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.423 0.292 10.270 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.872 -2.176 9.791 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.667 -2.274 11.349 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.346 -3.068 11.545 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.549 -1.606 12.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.990 -0.616 11.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.836 -0.911 9.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.735 -2.061 10.430 1.00 0.00 H new ATOM 541 N CYS A 32 3.277 -0.483 7.694 1.00 0.00 N ATOM 542 CA CYS A 32 2.058 -0.177 6.947 1.00 0.00 C ATOM 543 C CYS A 32 1.368 1.091 7.411 1.00 0.00 C ATOM 544 O CYS A 32 1.321 1.387 8.604 1.00 0.00 O ATOM 545 CB CYS A 32 1.059 -1.364 7.069 1.00 0.00 C ATOM 546 SG CYS A 32 1.859 -2.804 6.370 1.00 0.00 S ATOM 0 H CYS A 32 3.091 -1.124 8.465 1.00 0.00 H new ATOM 0 HA CYS A 32 2.362 -0.020 5.912 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.795 -1.539 8.112 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.133 -1.143 6.539 1.00 0.00 H new ATOM 551 N LEU A 33 0.808 1.867 6.450 1.00 0.00 N ATOM 552 CA LEU A 33 0.072 3.103 6.681 1.00 0.00 C ATOM 553 C LEU A 33 -1.297 3.019 5.987 1.00 0.00 C ATOM 554 O LEU A 33 -1.397 2.337 4.965 1.00 0.00 O ATOM 555 CB LEU A 33 0.793 4.354 6.053 1.00 0.00 C ATOM 556 CG LEU A 33 2.263 4.640 6.438 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.592 6.081 6.047 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.570 4.520 7.937 1.00 0.00 C ATOM 0 H LEU A 33 0.867 1.627 5.460 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.006 3.219 7.762 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.751 4.249 4.969 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.207 5.236 6.311 1.00 0.00 H new ATOM 0 HG LEU A 33 2.855 3.889 5.916 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.626 6.303 6.311 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.457 6.206 4.973 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.928 6.763 6.578 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.624 4.738 8.111 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.956 5.229 8.492 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.348 3.507 8.274 1.00 0.00 H new ATOM 570 N PRO A 34 -2.398 3.650 6.443 1.00 0.00 N ATOM 571 CA PRO A 34 -3.611 3.865 5.642 1.00 0.00 C ATOM 572 C PRO A 34 -3.464 5.094 4.739 1.00 0.00 C ATOM 573 O PRO A 34 -2.743 6.054 5.022 1.00 0.00 O ATOM 574 CB PRO A 34 -4.676 4.078 6.742 1.00 0.00 C ATOM 575 CG PRO A 34 -3.930 4.803 7.885 1.00 0.00 C ATOM 576 CD PRO A 34 -2.466 4.345 7.731 1.00 0.00 C ATOM 0 HA PRO A 34 -3.849 3.051 4.957 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.510 4.675 6.374 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.089 3.128 7.081 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.020 5.886 7.796 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.333 4.529 8.860 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.786 5.196 7.752 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.175 3.684 8.548 1.00 0.00 H new ATOM 584 N PHE A 35 -4.246 5.011 3.654 1.00 0.00 N ATOM 585 CA PHE A 35 -4.520 6.039 2.672 1.00 0.00 C ATOM 586 C PHE A 35 -5.898 5.594 2.215 1.00 0.00 C ATOM 587 O PHE A 35 -6.329 4.494 2.563 1.00 0.00 O ATOM 588 CB PHE A 35 -3.435 6.222 1.530 1.00 0.00 C ATOM 589 CG PHE A 35 -3.529 5.313 0.316 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.441 3.917 0.484 1.00 0.00 C ATOM 591 CD2 PHE A 35 -3.839 5.831 -0.969 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.701 3.044 -0.580 1.00 0.00 C ATOM 593 CE2 PHE A 35 -4.062 4.950 -2.039 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.996 3.567 -1.842 1.00 0.00 C ATOM 0 H PHE A 35 -4.739 4.146 3.433 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.481 7.055 3.064 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.485 7.254 1.182 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.451 6.084 1.977 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.169 3.514 1.448 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.903 6.898 -1.123 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.674 1.975 -0.426 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.286 5.343 -3.020 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.174 2.898 -2.671 1.00 0.00 H new ATOM 604 N LEU A 36 -6.619 6.378 1.399 1.00 0.00 N ATOM 605 CA LEU A 36 -7.879 6.038 0.790 1.00 0.00 C ATOM 606 C LEU A 36 -7.584 5.888 -0.693 1.00 0.00 C ATOM 607 O LEU A 36 -6.610 6.445 -1.173 1.00 0.00 O ATOM 608 CB LEU A 36 -8.957 7.134 1.038 1.00 0.00 C ATOM 609 CG LEU A 36 -9.574 7.097 2.448 1.00 0.00 C ATOM 610 CD1 LEU A 36 -8.726 7.641 3.590 1.00 0.00 C ATOM 611 CD2 LEU A 36 -10.972 7.720 2.513 1.00 0.00 C ATOM 0 H LEU A 36 -6.306 7.315 1.143 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.289 5.123 1.218 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.509 8.114 0.874 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.752 7.020 0.301 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.635 6.022 2.617 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.278 7.556 4.526 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.801 7.069 3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.491 8.689 3.402 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.349 7.661 3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.920 8.764 2.205 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.643 7.178 1.847 1.00 0.00 H new ATOM 623 N PHE A 37 -8.412 5.141 -1.439 1.00 0.00 N ATOM 624 CA PHE A 37 -8.301 4.885 -2.878 1.00 0.00 C ATOM 625 C PHE A 37 -9.560 5.417 -3.559 1.00 0.00 C ATOM 626 O PHE A 37 -10.666 5.110 -3.130 1.00 0.00 O ATOM 627 CB PHE A 37 -8.106 3.340 -3.088 1.00 0.00 C ATOM 628 CG PHE A 37 -8.250 2.769 -4.500 1.00 0.00 C ATOM 629 CD1 PHE A 37 -7.883 3.443 -5.696 1.00 0.00 C ATOM 630 CD2 PHE A 37 -8.816 1.483 -4.620 1.00 0.00 C ATOM 631 CE1 PHE A 37 -8.071 2.832 -6.942 1.00 0.00 C ATOM 632 CE2 PHE A 37 -9.016 0.880 -5.870 1.00 0.00 C ATOM 633 CZ PHE A 37 -8.633 1.556 -7.031 1.00 0.00 C ATOM 0 H PHE A 37 -9.221 4.675 -1.029 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.445 5.393 -3.322 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -7.112 3.080 -2.725 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.823 2.826 -2.448 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -7.456 4.434 -5.644 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -9.103 0.949 -3.726 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.779 3.352 -7.842 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -9.463 -0.101 -5.935 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.771 1.093 -7.997 1.00 0.00 H new ATOM 643 N SER A 38 -9.453 6.224 -4.650 1.00 0.00 N ATOM 644 CA SER A 38 -10.624 6.751 -5.367 1.00 0.00 C ATOM 645 C SER A 38 -11.242 5.819 -6.410 1.00 0.00 C ATOM 646 O SER A 38 -12.443 5.856 -6.665 1.00 0.00 O ATOM 647 CB SER A 38 -10.305 8.101 -6.072 1.00 0.00 C ATOM 648 OG SER A 38 -9.844 9.047 -5.113 1.00 0.00 O ATOM 0 H SER A 38 -8.560 6.518 -5.045 1.00 0.00 H new ATOM 0 HA SER A 38 -11.358 6.874 -4.571 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.548 7.950 -6.841 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.196 8.481 -6.572 1.00 0.00 H new ATOM 0 HG SER A 38 -10.598 9.354 -4.568 1.00 0.00 H new ATOM 654 N GLY A 39 -10.412 4.991 -7.089 1.00 0.00 N ATOM 655 CA GLY A 39 -10.817 4.084 -8.171 1.00 0.00 C ATOM 656 C GLY A 39 -10.099 4.338 -9.477 1.00 0.00 C ATOM 657 O GLY A 39 -9.304 3.524 -9.939 1.00 0.00 O ATOM 0 H GLY A 39 -9.414 4.940 -6.887 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.633 3.056 -7.859 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.891 4.181 -8.332 1.00 0.00 H new ATOM 661 N CYS A 40 -10.352 5.501 -10.125 1.00 0.00 N ATOM 662 CA CYS A 40 -9.734 5.915 -11.384 1.00 0.00 C ATOM 663 C CYS A 40 -8.507 6.778 -11.107 1.00 0.00 C ATOM 664 O CYS A 40 -8.583 7.760 -10.367 1.00 0.00 O ATOM 665 CB CYS A 40 -10.740 6.590 -12.381 1.00 0.00 C ATOM 666 SG CYS A 40 -11.394 8.271 -12.029 1.00 0.00 S ATOM 0 H CYS A 40 -11.013 6.189 -9.766 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.406 5.012 -11.899 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.253 6.629 -13.356 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.596 5.923 -12.479 1.00 0.00 H new ATOM 0 HG CYS A 40 -12.202 8.630 -12.982 1.00 0.00 H new ATOM 671 N GLY A 41 -7.322 6.383 -11.647 1.00 0.00 N ATOM 672 CA GLY A 41 -6.060 7.093 -11.370 1.00 0.00 C ATOM 673 C GLY A 41 -5.165 6.336 -10.423 1.00 0.00 C ATOM 674 O GLY A 41 -3.977 6.620 -10.346 1.00 0.00 O ATOM 0 H GLY A 41 -7.223 5.582 -12.271 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.530 7.263 -12.307 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.284 8.073 -10.948 1.00 0.00 H new ATOM 678 N GLY A 42 -5.701 5.320 -9.687 1.00 0.00 N ATOM 679 CA GLY A 42 -4.913 4.409 -8.838 1.00 0.00 C ATOM 680 C GLY A 42 -4.232 3.258 -9.591 1.00 0.00 C ATOM 681 O GLY A 42 -4.554 2.975 -10.745 1.00 0.00 O ATOM 0 H GLY A 42 -6.701 5.118 -9.674 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.149 4.988 -8.319 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.568 3.989 -8.075 1.00 0.00 H new ATOM 685 N ASN A 43 -3.262 2.550 -8.952 1.00 0.00 N ATOM 686 CA ASN A 43 -2.541 1.448 -9.600 1.00 0.00 C ATOM 687 C ASN A 43 -1.934 0.381 -8.659 1.00 0.00 C ATOM 688 O ASN A 43 -1.030 0.676 -7.872 1.00 0.00 O ATOM 689 CB ASN A 43 -1.460 1.949 -10.645 1.00 0.00 C ATOM 690 CG ASN A 43 -0.460 3.035 -10.221 1.00 0.00 C ATOM 691 OD1 ASN A 43 -0.281 4.012 -10.947 1.00 0.00 O ATOM 692 ND2 ASN A 43 0.225 2.845 -9.073 1.00 0.00 N ATOM 0 H ASN A 43 -2.970 2.731 -7.992 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.339 0.932 -10.134 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.885 1.080 -10.966 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.995 2.318 -11.520 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.924 3.527 -8.777 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.044 2.020 -8.502 1.00 0.00 H new ATOM 699 N ALA A 44 -2.389 -0.902 -8.790 1.00 0.00 N ATOM 700 CA ALA A 44 -1.933 -2.178 -8.211 1.00 0.00 C ATOM 701 C ALA A 44 -1.489 -2.355 -6.747 1.00 0.00 C ATOM 702 O ALA A 44 -1.697 -3.406 -6.139 1.00 0.00 O ATOM 703 CB ALA A 44 -0.843 -2.799 -9.135 1.00 0.00 C ATOM 0 H ALA A 44 -3.196 -1.073 -9.390 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.899 -2.680 -8.161 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.502 -3.744 -8.711 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.263 -2.976 -10.125 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.000 -2.112 -9.216 1.00 0.00 H new ATOM 709 N ASN A 45 -0.838 -1.329 -6.136 1.00 0.00 N ATOM 710 CA ASN A 45 -0.273 -1.360 -4.797 1.00 0.00 C ATOM 711 C ASN A 45 -1.288 -0.825 -3.794 1.00 0.00 C ATOM 712 O ASN A 45 -1.125 0.275 -3.267 1.00 0.00 O ATOM 713 CB ASN A 45 1.015 -0.476 -4.725 1.00 0.00 C ATOM 714 CG ASN A 45 1.794 -0.824 -3.478 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.047 -1.988 -3.199 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.239 0.206 -2.737 1.00 0.00 N ATOM 0 H ASN A 45 -0.697 -0.430 -6.598 1.00 0.00 H new ATOM 0 HA ASN A 45 -0.019 -2.393 -4.558 1.00 0.00 H new ATOM 0 HB2 ASN A 45 1.631 -0.639 -5.609 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.745 0.580 -4.715 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.809 0.030 -1.910 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.007 1.163 -3.002 1.00 0.00 H new ATOM 723 N ARG A 46 -2.341 -1.626 -3.528 1.00 0.00 N ATOM 724 CA ARG A 46 -3.363 -1.311 -2.551 1.00 0.00 C ATOM 725 C ARG A 46 -3.873 -2.597 -1.952 1.00 0.00 C ATOM 726 O ARG A 46 -4.171 -3.592 -2.613 1.00 0.00 O ATOM 727 CB ARG A 46 -4.470 -0.365 -3.067 1.00 0.00 C ATOM 728 CG ARG A 46 -5.199 -0.827 -4.342 1.00 0.00 C ATOM 729 CD ARG A 46 -5.572 0.328 -5.281 1.00 0.00 C ATOM 730 NE ARG A 46 -4.293 0.943 -5.790 1.00 0.00 N ATOM 731 CZ ARG A 46 -4.021 2.254 -5.723 1.00 0.00 C ATOM 732 NH1 ARG A 46 -4.877 3.263 -5.554 1.00 0.00 N ATOM 733 NH2 ARG A 46 -2.750 2.588 -5.817 1.00 0.00 N ATOM 0 H ARG A 46 -2.492 -2.517 -4.000 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.910 -0.716 -1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.208 -0.233 -2.276 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.028 0.613 -3.257 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.565 -1.532 -4.879 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.105 -1.364 -4.060 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.177 -0.036 -6.111 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.169 1.071 -4.753 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.596 0.327 -6.209 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.875 3.075 -5.458 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.534 4.223 -5.521 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.040 1.865 -5.933 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.476 3.570 -5.773 1.00 0.00 H new ATOM 747 N PHE A 47 -3.928 -2.597 -0.604 1.00 0.00 N ATOM 748 CA PHE A 47 -4.258 -3.722 0.250 1.00 0.00 C ATOM 749 C PHE A 47 -5.661 -3.529 0.820 1.00 0.00 C ATOM 750 O PHE A 47 -6.031 -2.397 1.136 1.00 0.00 O ATOM 751 CB PHE A 47 -3.170 -3.775 1.381 1.00 0.00 C ATOM 752 CG PHE A 47 -1.756 -3.706 0.790 1.00 0.00 C ATOM 753 CD1 PHE A 47 -1.324 -4.504 -0.303 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.817 -2.803 1.326 1.00 0.00 C ATOM 755 CE1 PHE A 47 -0.022 -4.380 -0.834 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.491 -2.722 0.819 1.00 0.00 C ATOM 757 CZ PHE A 47 0.887 -3.492 -0.268 1.00 0.00 C ATOM 0 H PHE A 47 -3.729 -1.754 -0.065 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.259 -4.664 -0.298 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.319 -2.946 2.073 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.283 -4.694 1.956 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.006 -5.220 -0.737 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.108 -2.160 2.143 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.270 -4.978 -1.685 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.200 -2.051 1.281 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.886 -3.402 -0.668 1.00 0.00 H new ATOM 767 N GLN A 48 -6.491 -4.612 0.965 1.00 0.00 N ATOM 768 CA GLN A 48 -7.874 -4.551 1.468 1.00 0.00 C ATOM 769 C GLN A 48 -8.004 -4.353 2.989 1.00 0.00 C ATOM 770 O GLN A 48 -8.872 -3.632 3.477 1.00 0.00 O ATOM 771 CB GLN A 48 -8.727 -5.766 0.945 1.00 0.00 C ATOM 772 CG GLN A 48 -8.724 -7.122 1.720 1.00 0.00 C ATOM 773 CD GLN A 48 -7.351 -7.763 1.900 1.00 0.00 C ATOM 774 OE1 GLN A 48 -6.813 -7.800 3.004 1.00 0.00 O ATOM 775 NE2 GLN A 48 -6.782 -8.322 0.818 1.00 0.00 N ATOM 0 H GLN A 48 -6.197 -5.559 0.727 1.00 0.00 H new ATOM 0 HA GLN A 48 -8.292 -3.636 1.048 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -9.763 -5.431 0.885 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.400 -5.976 -0.073 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.164 -6.961 2.704 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -9.369 -7.825 1.193 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.252 -8.276 -0.086 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.881 -8.792 0.901 1.00 0.00 H new ATOM 784 N THR A 49 -7.085 -4.998 3.758 1.00 0.00 N ATOM 785 CA THR A 49 -6.930 -4.907 5.208 1.00 0.00 C ATOM 786 C THR A 49 -5.499 -4.460 5.499 1.00 0.00 C ATOM 787 O THR A 49 -4.673 -4.307 4.601 1.00 0.00 O ATOM 788 CB THR A 49 -7.213 -6.232 5.968 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.396 -7.334 5.562 1.00 0.00 O ATOM 790 CG2 THR A 49 -8.684 -6.637 5.803 1.00 0.00 C ATOM 0 H THR A 49 -6.399 -5.629 3.343 1.00 0.00 H new ATOM 0 HA THR A 49 -7.673 -4.194 5.566 1.00 0.00 H new ATOM 0 HB THR A 49 -6.970 -6.018 7.009 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.408 -7.407 4.585 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.868 -7.567 6.341 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.325 -5.852 6.205 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.906 -6.780 4.745 1.00 0.00 H new ATOM 798 N ILE A 50 -5.167 -4.327 6.815 1.00 0.00 N ATOM 799 CA ILE A 50 -3.853 -4.025 7.385 1.00 0.00 C ATOM 800 C ILE A 50 -2.894 -5.228 7.393 1.00 0.00 C ATOM 801 O ILE A 50 -1.679 -5.089 7.541 1.00 0.00 O ATOM 802 CB ILE A 50 -4.042 -3.420 8.782 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.770 -2.735 9.345 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.710 -4.418 9.771 1.00 0.00 C ATOM 805 CD1 ILE A 50 -3.040 -1.880 10.590 1.00 0.00 C ATOM 0 H ILE A 50 -5.872 -4.439 7.544 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.365 -3.296 6.739 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.751 -2.601 8.660 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.033 -3.500 9.591 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.331 -2.107 8.570 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.822 -3.944 10.746 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.691 -4.705 9.392 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.085 -5.306 9.869 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.108 -1.430 10.932 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.754 -1.094 10.344 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.451 -2.508 11.381 1.00 0.00 H new ATOM 817 N GLY A 51 -3.432 -6.471 7.213 1.00 0.00 N ATOM 818 CA GLY A 51 -2.652 -7.708 7.222 1.00 0.00 C ATOM 819 C GLY A 51 -2.249 -8.223 5.866 1.00 0.00 C ATOM 820 O GLY A 51 -1.427 -9.127 5.779 1.00 0.00 O ATOM 0 H GLY A 51 -4.429 -6.624 7.058 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.751 -7.546 7.814 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.231 -8.480 7.728 1.00 0.00 H new ATOM 824 N GLU A 52 -2.770 -7.620 4.761 1.00 0.00 N ATOM 825 CA GLU A 52 -2.408 -7.926 3.373 1.00 0.00 C ATOM 826 C GLU A 52 -1.183 -7.138 2.926 1.00 0.00 C ATOM 827 O GLU A 52 -0.503 -7.471 1.961 1.00 0.00 O ATOM 828 CB GLU A 52 -3.606 -7.604 2.441 1.00 0.00 C ATOM 829 CG GLU A 52 -3.391 -7.806 0.910 1.00 0.00 C ATOM 830 CD GLU A 52 -3.032 -9.266 0.628 1.00 0.00 C ATOM 831 OE1 GLU A 52 -3.969 -10.094 0.788 1.00 0.00 O ATOM 832 OE2 GLU A 52 -1.867 -9.592 0.277 1.00 0.00 O ATOM 0 H GLU A 52 -3.475 -6.886 4.829 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.164 -8.987 3.314 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.449 -8.223 2.748 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.895 -6.566 2.608 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.296 -7.532 0.367 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.596 -7.151 0.555 1.00 0.00 H new ATOM 839 N CYS A 53 -0.884 -6.050 3.669 1.00 0.00 N ATOM 840 CA CYS A 53 0.212 -5.111 3.492 1.00 0.00 C ATOM 841 C CYS A 53 1.621 -5.722 3.657 1.00 0.00 C ATOM 842 O CYS A 53 2.454 -5.758 2.754 1.00 0.00 O ATOM 843 CB CYS A 53 -0.052 -3.931 4.505 1.00 0.00 C ATOM 844 SG CYS A 53 1.174 -2.611 4.486 1.00 0.00 S ATOM 0 H CYS A 53 -1.460 -5.797 4.472 1.00 0.00 H new ATOM 0 HA CYS A 53 0.223 -4.763 2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.029 -3.500 4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.102 -4.344 5.513 1.00 0.00 H new ATOM 849 N ARG A 54 1.847 -6.230 4.872 1.00 0.00 N ATOM 850 CA ARG A 54 3.050 -6.845 5.421 1.00 0.00 C ATOM 851 C ARG A 54 3.491 -8.213 4.878 1.00 0.00 C ATOM 852 O ARG A 54 4.633 -8.611 5.072 1.00 0.00 O ATOM 853 CB ARG A 54 2.857 -6.857 6.935 1.00 0.00 C ATOM 854 CG ARG A 54 1.786 -7.844 7.408 1.00 0.00 C ATOM 855 CD ARG A 54 1.128 -7.365 8.696 1.00 0.00 C ATOM 856 NE ARG A 54 0.209 -8.477 9.185 1.00 0.00 N ATOM 857 CZ ARG A 54 0.292 -9.027 10.404 1.00 0.00 C ATOM 858 NH1 ARG A 54 1.032 -8.552 11.390 1.00 0.00 N ATOM 859 NH2 ARG A 54 -0.369 -10.135 10.689 1.00 0.00 N ATOM 0 H ARG A 54 1.104 -6.216 5.570 1.00 0.00 H new ATOM 0 HA ARG A 54 3.893 -6.240 5.088 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.805 -7.106 7.412 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.587 -5.854 7.267 1.00 0.00 H new ATOM 0 HG2 ARG A 54 1.030 -7.964 6.632 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.236 -8.824 7.568 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.882 -7.133 9.448 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.562 -6.450 8.520 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.510 -8.822 8.549 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.591 -7.711 11.248 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.044 -9.027 12.293 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.949 -10.580 9.978 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.299 -10.545 11.620 1.00 0.00 H new ATOM 873 N LYS A 55 2.632 -8.950 4.113 1.00 0.00 N ATOM 874 CA LYS A 55 2.924 -10.250 3.466 1.00 0.00 C ATOM 875 C LYS A 55 3.942 -10.127 2.328 1.00 0.00 C ATOM 876 O LYS A 55 4.988 -10.768 2.288 1.00 0.00 O ATOM 877 CB LYS A 55 1.596 -10.798 2.838 1.00 0.00 C ATOM 878 CG LYS A 55 0.700 -11.580 3.796 1.00 0.00 C ATOM 879 CD LYS A 55 1.179 -13.024 3.975 1.00 0.00 C ATOM 880 CE LYS A 55 0.417 -13.778 5.068 1.00 0.00 C ATOM 881 NZ LYS A 55 -0.961 -14.085 4.609 1.00 0.00 N ATOM 0 H LYS A 55 1.680 -8.634 3.928 1.00 0.00 H new ATOM 0 HA LYS A 55 3.335 -10.909 4.231 1.00 0.00 H new ATOM 0 HB2 LYS A 55 1.028 -9.958 2.438 1.00 0.00 H new ATOM 0 HB3 LYS A 55 1.849 -11.441 1.995 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.681 -11.081 4.765 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.322 -11.581 3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.069 -13.557 3.030 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.242 -13.021 4.217 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.940 -14.701 5.316 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.381 -13.178 5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.470 -14.597 5.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.461 -13.199 4.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.919 -14.675 3.754 1.00 0.00 H new ATOM 895 N LYS A 56 3.616 -9.190 1.404 1.00 0.00 N ATOM 896 CA LYS A 56 4.337 -8.737 0.227 1.00 0.00 C ATOM 897 C LYS A 56 5.614 -7.958 0.552 1.00 0.00 C ATOM 898 O LYS A 56 6.524 -7.857 -0.271 1.00 0.00 O ATOM 899 CB LYS A 56 3.365 -7.845 -0.619 1.00 0.00 C ATOM 900 CG LYS A 56 2.605 -8.650 -1.685 1.00 0.00 C ATOM 901 CD LYS A 56 1.550 -7.840 -2.475 1.00 0.00 C ATOM 902 CE LYS A 56 0.241 -7.796 -1.674 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.827 -7.145 -2.451 1.00 0.00 N ATOM 0 H LYS A 56 2.734 -8.685 1.493 1.00 0.00 H new ATOM 0 HA LYS A 56 4.661 -9.617 -0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.649 -7.362 0.046 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.934 -7.052 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 56 3.326 -9.066 -2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.110 -9.492 -1.201 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.913 -6.828 -2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.378 -8.297 -3.449 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.062 -8.809 -1.409 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.399 -7.256 -0.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.109 -6.261 -1.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.480 -6.933 -3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.648 -7.781 -2.513 1.00 0.00 H new ATOM 917 N CYS A 57 5.672 -7.343 1.762 1.00 0.00 N ATOM 918 CA CYS A 57 6.721 -6.400 2.126 1.00 0.00 C ATOM 919 C CYS A 57 7.483 -6.606 3.420 1.00 0.00 C ATOM 920 O CYS A 57 8.301 -5.759 3.745 1.00 0.00 O ATOM 921 CB CYS A 57 6.110 -4.990 2.214 1.00 0.00 C ATOM 922 SG CYS A 57 5.714 -4.494 0.557 1.00 0.00 S ATOM 0 H CYS A 57 4.986 -7.498 2.500 1.00 0.00 H new ATOM 0 HA CYS A 57 7.455 -6.559 1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.217 -4.995 2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.814 -4.292 2.668 1.00 0.00 H new ATOM 927 N LEU A 58 7.314 -7.680 4.209 1.00 0.00 N ATOM 928 CA LEU A 58 8.205 -7.895 5.362 1.00 0.00 C ATOM 929 C LEU A 58 8.668 -9.341 5.439 1.00 0.00 C ATOM 930 O LEU A 58 9.595 -9.651 6.179 1.00 0.00 O ATOM 931 CB LEU A 58 7.575 -7.461 6.724 1.00 0.00 C ATOM 932 CG LEU A 58 7.802 -5.990 7.106 1.00 0.00 C ATOM 933 CD1 LEU A 58 6.958 -5.600 8.331 1.00 0.00 C ATOM 934 CD2 LEU A 58 9.264 -5.647 7.421 1.00 0.00 C ATOM 0 H LEU A 58 6.595 -8.391 4.078 1.00 0.00 H new ATOM 0 HA LEU A 58 9.066 -7.249 5.191 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.502 -7.650 6.687 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.983 -8.093 7.513 1.00 0.00 H new ATOM 0 HG LEU A 58 7.501 -5.427 6.222 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.138 -4.554 8.579 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.901 -5.742 8.105 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.235 -6.227 9.178 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.342 -4.591 7.681 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.608 -6.254 8.259 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.882 -5.852 6.547 1.00 0.00 H new ATOM 946 N GLY A 59 7.989 -10.265 4.703 1.00 0.00 N ATOM 947 CA GLY A 59 8.077 -11.723 4.776 1.00 0.00 C ATOM 948 C GLY A 59 7.360 -12.283 5.974 1.00 0.00 C ATOM 949 O GLY A 59 7.983 -12.854 6.862 1.00 0.00 O ATOM 0 H GLY A 59 7.318 -9.970 3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.655 -12.155 3.869 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.125 -12.019 4.812 1.00 0.00 H new ATOM 953 N LYS A 60 6.028 -12.099 6.024 1.00 0.00 N ATOM 954 CA LYS A 60 5.206 -12.510 7.141 1.00 0.00 C ATOM 955 C LYS A 60 3.793 -12.809 6.582 1.00 0.00 C ATOM 956 O LYS A 60 3.686 -13.869 5.906 1.00 0.00 O ATOM 957 CB LYS A 60 5.213 -11.456 8.285 1.00 0.00 C ATOM 958 CG LYS A 60 5.110 -9.991 7.824 1.00 0.00 C ATOM 959 CD LYS A 60 5.329 -8.950 8.922 1.00 0.00 C ATOM 960 CE LYS A 60 4.406 -9.077 10.137 1.00 0.00 C ATOM 961 NZ LYS A 60 4.549 -7.884 11.006 1.00 0.00 N ATOM 962 OXT LYS A 60 2.829 -12.010 6.764 1.00 0.00 O ATOM 0 H LYS A 60 5.501 -11.654 5.273 1.00 0.00 H new ATOM 0 HA LYS A 60 5.604 -13.411 7.607 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.382 -11.668 8.958 1.00 0.00 H new ATOM 0 HB3 LYS A 60 6.130 -11.575 8.862 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.842 -9.823 7.034 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.125 -9.832 7.386 1.00 0.00 H new ATOM 0 HD2 LYS A 60 6.362 -9.017 9.263 1.00 0.00 H new ATOM 0 HD3 LYS A 60 5.200 -7.958 8.490 1.00 0.00 H new ATOM 0 HE2 LYS A 60 3.371 -9.177 9.810 1.00 0.00 H new ATOM 0 HE3 LYS A 60 4.652 -9.978 10.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 3.920 -7.976 11.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.534 -7.807 11.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 4.293 -7.031 10.469 1.00 0.00 H new