USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 323 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 Single : A 1 PHE N :NH3+ 138:sc= 0.929 (180deg=0.19) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 ASN : amide:sc= -0.0686 K(o=-0.069,f=-1.3!) USER MOD Single : A 13 HIS : no HD1:sc= -0.669 K(o=-0.67,f=-1.9) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.55 K(o=-1.5,f=-5.7!) USER MOD Single : A 28 MET CE :methyl 162:sc= -0.121 (180deg=-0.652) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.364 X(o=-0.36,f=-0.1) USER MOD Single : A 37 ASN : amide:sc= -0.309 K(o=-0.31,f=-2!) USER MOD Single : A 42 GLN : amide:sc= -0.372 X(o=-0.37,f=-0.37) USER MOD Single : A 44 HIS : no HD1:sc= -0.618 X(o=-0.62,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.257 5.698 3.362 1.00 0.00 N ATOM 2 CA PHE A 1 -13.920 5.088 3.433 1.00 0.00 C ATOM 3 C PHE A 1 -13.010 6.064 2.719 1.00 0.00 C ATOM 4 O PHE A 1 -13.081 6.092 1.497 1.00 0.00 O ATOM 5 CB PHE A 1 -13.904 3.684 2.812 1.00 0.00 C ATOM 6 CG PHE A 1 -15.254 3.074 2.569 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.964 2.511 3.641 1.00 0.00 C ATOM 8 CD2 PHE A 1 -15.832 3.136 1.290 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.256 2.021 3.435 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.122 2.638 1.084 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.840 2.079 2.156 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.962 4.965 3.143 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.487 6.138 4.276 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.269 6.423 2.616 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.590 4.927 4.459 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.369 3.730 1.864 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.337 3.022 3.466 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.513 2.457 4.621 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.281 3.568 0.468 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.808 1.596 4.260 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -17.567 2.683 0.101 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.837 1.695 1.998 1.00 0.00 H new ATOM 23 N GLN A 2 -12.274 6.924 3.452 1.00 0.00 N ATOM 24 CA GLN A 2 -11.215 7.778 2.903 1.00 0.00 C ATOM 25 C GLN A 2 -10.505 8.572 4.008 1.00 0.00 C ATOM 26 O GLN A 2 -9.291 8.487 4.169 1.00 0.00 O ATOM 27 CB GLN A 2 -11.772 8.740 1.827 1.00 0.00 C ATOM 28 CG GLN A 2 -10.833 8.880 0.623 1.00 0.00 C ATOM 29 CD GLN A 2 -11.634 9.044 -0.667 1.00 0.00 C ATOM 30 OE1 GLN A 2 -12.031 10.145 -1.036 1.00 0.00 O ATOM 31 NE2 GLN A 2 -11.911 7.945 -1.358 1.00 0.00 N ATOM 0 H GLN A 2 -12.405 7.042 4.457 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.484 7.121 2.432 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.742 8.377 1.487 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.936 9.721 2.272 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.179 9.741 0.763 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.192 8.001 0.550 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.571 7.040 -1.034 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.464 8.006 -2.213 1.00 0.00 H new ATOM 40 N GLY A 3 -11.300 9.309 4.784 1.00 0.00 N ATOM 41 CA GLY A 3 -10.890 10.215 5.856 1.00 0.00 C ATOM 42 C GLY A 3 -10.966 9.487 7.189 1.00 0.00 C ATOM 43 O GLY A 3 -11.882 9.737 7.966 1.00 0.00 O ATOM 0 H GLY A 3 -12.314 9.287 4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -9.874 10.569 5.680 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.535 11.093 5.871 1.00 0.00 H new ATOM 47 N ASN A 4 -10.099 8.489 7.367 1.00 0.00 N ATOM 48 CA ASN A 4 -9.959 7.663 8.577 1.00 0.00 C ATOM 49 C ASN A 4 -8.799 6.688 8.407 1.00 0.00 C ATOM 50 O ASN A 4 -7.916 6.656 9.263 1.00 0.00 O ATOM 51 CB ASN A 4 -11.244 6.833 8.849 1.00 0.00 C ATOM 52 CG ASN A 4 -11.977 7.102 10.150 1.00 0.00 C ATOM 53 OD1 ASN A 4 -11.659 7.984 10.936 1.00 0.00 O ATOM 54 ND2 ASN A 4 -12.991 6.287 10.414 1.00 0.00 N ATOM 0 H ASN A 4 -9.440 8.218 6.637 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.781 8.338 9.414 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.939 7.006 8.027 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.976 5.777 8.823 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.517 6.392 11.282 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -13.244 5.556 9.749 1.00 0.00 H new ATOM 61 N PRO A 5 -8.796 5.854 7.353 1.00 0.00 N ATOM 62 CA PRO A 5 -7.715 4.917 7.126 1.00 0.00 C ATOM 63 C PRO A 5 -6.462 5.666 6.649 1.00 0.00 C ATOM 64 O PRO A 5 -5.407 5.528 7.263 1.00 0.00 O ATOM 65 CB PRO A 5 -8.283 3.944 6.103 1.00 0.00 C ATOM 66 CG PRO A 5 -9.446 4.611 5.395 1.00 0.00 C ATOM 67 CD PRO A 5 -9.794 5.773 6.277 1.00 0.00 C ATOM 0 HA PRO A 5 -7.387 4.383 8.018 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.515 3.660 5.384 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.614 3.029 6.594 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.167 4.940 4.394 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.289 3.929 5.283 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.805 6.697 5.700 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.793 5.646 6.695 1.00 0.00 H new ATOM 75 N CYS A 6 -6.558 6.402 5.531 1.00 0.00 N ATOM 76 CA CYS A 6 -5.443 7.144 4.942 1.00 0.00 C ATOM 77 C CYS A 6 -5.296 8.443 5.687 1.00 0.00 C ATOM 78 O CYS A 6 -6.282 9.153 5.869 1.00 0.00 O ATOM 79 CB CYS A 6 -5.635 7.497 3.462 1.00 0.00 C ATOM 80 SG CYS A 6 -5.081 6.210 2.326 1.00 0.00 S ATOM 0 H CYS A 6 -7.427 6.497 5.006 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.570 6.496 5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.691 7.698 3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.093 8.418 3.245 1.00 0.00 H new ATOM 85 N GLU A 7 -4.040 8.743 6.027 1.00 0.00 N ATOM 86 CA GLU A 7 -3.625 9.874 6.849 1.00 0.00 C ATOM 87 C GLU A 7 -2.118 9.864 7.106 1.00 0.00 C ATOM 88 O GLU A 7 -1.654 10.285 8.161 1.00 0.00 O ATOM 89 CB GLU A 7 -4.490 9.964 8.128 1.00 0.00 C ATOM 90 CG GLU A 7 -5.391 11.205 8.057 1.00 0.00 C ATOM 91 CD GLU A 7 -6.647 11.052 8.919 1.00 0.00 C ATOM 92 OE1 GLU A 7 -6.480 10.812 10.136 1.00 0.00 O ATOM 93 OE2 GLU A 7 -7.759 11.203 8.359 1.00 0.00 O ATOM 0 H GLU A 7 -3.250 8.175 5.720 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.806 10.797 6.299 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.099 9.066 8.231 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.850 10.017 9.009 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.830 12.080 8.386 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.681 11.383 7.022 1.00 0.00 H new ATOM 100 N CYS A 8 -1.325 9.408 6.132 1.00 0.00 N ATOM 101 CA CYS A 8 0.126 9.377 6.268 1.00 0.00 C ATOM 102 C CYS A 8 0.817 10.333 5.304 1.00 0.00 C ATOM 103 O CYS A 8 0.179 10.823 4.369 1.00 0.00 O ATOM 104 CB CYS A 8 0.613 7.940 6.126 1.00 0.00 C ATOM 105 SG CYS A 8 1.278 7.267 7.672 1.00 0.00 S ATOM 0 H CYS A 8 -1.669 9.055 5.239 1.00 0.00 H new ATOM 0 HA CYS A 8 0.396 9.734 7.262 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.212 7.313 5.788 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.383 7.897 5.355 1.00 0.00 H new ATOM 110 N PRO A 9 2.111 10.608 5.532 1.00 0.00 N ATOM 111 CA PRO A 9 2.869 11.495 4.686 1.00 0.00 C ATOM 112 C PRO A 9 3.135 10.818 3.331 1.00 0.00 C ATOM 113 O PRO A 9 2.939 9.617 3.151 1.00 0.00 O ATOM 114 CB PRO A 9 4.156 11.798 5.459 1.00 0.00 C ATOM 115 CG PRO A 9 4.310 10.697 6.504 1.00 0.00 C ATOM 116 CD PRO A 9 2.957 10.008 6.554 1.00 0.00 C ATOM 0 HA PRO A 9 2.342 12.422 4.458 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.015 11.817 4.788 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.100 12.777 5.934 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.099 9.998 6.227 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.578 11.111 7.476 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.067 8.938 6.378 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.506 10.124 7.539 1.00 0.00 H new ATOM 124 N ARG A 10 3.691 11.576 2.385 1.00 0.00 N ATOM 125 CA ARG A 10 4.179 11.103 1.093 1.00 0.00 C ATOM 126 C ARG A 10 5.527 10.403 1.248 1.00 0.00 C ATOM 127 O ARG A 10 6.473 10.670 0.512 1.00 0.00 O ATOM 128 CB ARG A 10 4.252 12.292 0.136 1.00 0.00 C ATOM 129 CG ARG A 10 2.896 12.672 -0.465 1.00 0.00 C ATOM 130 CD ARG A 10 2.537 11.694 -1.593 1.00 0.00 C ATOM 131 NE ARG A 10 1.914 12.393 -2.721 1.00 0.00 N ATOM 132 CZ ARG A 10 1.411 11.825 -3.827 1.00 0.00 C ATOM 133 NH1 ARG A 10 1.421 10.497 -3.975 1.00 0.00 N ATOM 134 NH2 ARG A 10 0.902 12.602 -4.784 1.00 0.00 N ATOM 0 H ARG A 10 3.818 12.581 2.506 1.00 0.00 H new ATOM 0 HA ARG A 10 3.494 10.363 0.679 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.660 13.152 0.667 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.946 12.057 -0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.127 12.650 0.307 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.931 13.691 -0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.436 11.180 -1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.857 10.931 -1.214 1.00 0.00 H new ATOM 0 HE ARG A 10 1.858 13.410 -2.659 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.814 9.905 -3.243 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.036 10.075 -4.820 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.898 13.616 -4.670 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.516 12.183 -5.630 1.00 0.00 H new ATOM 148 N ALA A 11 5.662 9.552 2.257 1.00 0.00 N ATOM 149 CA ALA A 11 6.777 8.680 2.443 1.00 0.00 C ATOM 150 C ALA A 11 6.854 7.678 1.296 1.00 0.00 C ATOM 151 O ALA A 11 5.911 6.913 1.097 1.00 0.00 O ATOM 152 CB ALA A 11 6.683 8.038 3.827 1.00 0.00 C ATOM 0 H ALA A 11 4.959 9.459 2.990 1.00 0.00 H new ATOM 0 HA ALA A 11 7.716 9.233 2.416 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.531 7.370 3.977 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.694 8.816 4.590 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.756 7.469 3.902 1.00 0.00 H new ATOM 158 N LEU A 12 7.956 7.668 0.553 1.00 0.00 N ATOM 159 CA LEU A 12 8.228 6.759 -0.569 1.00 0.00 C ATOM 160 C LEU A 12 8.732 5.412 -0.057 1.00 0.00 C ATOM 161 O LEU A 12 9.784 4.896 -0.433 1.00 0.00 O ATOM 162 CB LEU A 12 9.206 7.426 -1.539 1.00 0.00 C ATOM 163 CG LEU A 12 8.587 8.292 -2.658 1.00 0.00 C ATOM 164 CD1 LEU A 12 8.388 7.540 -3.992 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.281 9.008 -2.287 1.00 0.00 C ATOM 0 H LEU A 12 8.722 8.321 0.719 1.00 0.00 H new ATOM 0 HA LEU A 12 7.307 6.557 -1.115 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.886 8.052 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.808 6.646 -2.005 1.00 0.00 H new ATOM 0 HG LEU A 12 9.350 9.058 -2.793 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.949 8.214 -4.728 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.352 7.183 -4.356 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.722 6.691 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.929 9.588 -3.140 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.526 8.270 -2.014 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.459 9.675 -1.443 1.00 0.00 H new ATOM 177 N HIS A 13 7.945 4.825 0.827 1.00 0.00 N ATOM 178 CA HIS A 13 8.219 3.530 1.406 1.00 0.00 C ATOM 179 C HIS A 13 7.537 2.536 0.502 1.00 0.00 C ATOM 180 O HIS A 13 6.619 1.869 0.950 1.00 0.00 O ATOM 181 CB HIS A 13 7.709 3.470 2.844 1.00 0.00 C ATOM 182 CG HIS A 13 8.544 4.287 3.773 1.00 0.00 C ATOM 183 ND1 HIS A 13 9.120 5.495 3.478 1.00 0.00 N ATOM 184 CD2 HIS A 13 8.886 3.939 5.046 1.00 0.00 C ATOM 185 CE1 HIS A 13 9.770 5.901 4.578 1.00 0.00 C ATOM 186 NE2 HIS A 13 9.661 4.987 5.557 1.00 0.00 N ATOM 0 H HIS A 13 7.081 5.247 1.167 1.00 0.00 H new ATOM 0 HA HIS A 13 9.286 3.314 1.470 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.679 3.824 2.877 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.701 2.434 3.182 1.00 0.00 H new ATOM 0 HD2 HIS A 13 8.612 3.030 5.561 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.307 6.834 4.665 1.00 0.00 H new ATOM 0 HE2 HIS A 13 10.065 5.045 6.492 1.00 0.00 H new ATOM 194 N ARG A 14 7.943 2.484 -0.774 1.00 0.00 N ATOM 195 CA ARG A 14 7.464 1.486 -1.719 1.00 0.00 C ATOM 196 C ARG A 14 7.519 0.122 -1.021 1.00 0.00 C ATOM 197 O ARG A 14 8.587 -0.364 -0.787 1.00 0.00 O ATOM 198 CB ARG A 14 8.265 1.556 -3.029 1.00 0.00 C ATOM 199 CG ARG A 14 8.045 2.878 -3.779 1.00 0.00 C ATOM 200 CD ARG A 14 6.653 2.982 -4.422 1.00 0.00 C ATOM 201 NE ARG A 14 6.441 2.014 -5.517 1.00 0.00 N ATOM 202 CZ ARG A 14 7.033 2.010 -6.724 1.00 0.00 C ATOM 203 NH1 ARG A 14 7.891 2.991 -7.018 1.00 0.00 N ATOM 204 NH2 ARG A 14 6.778 1.046 -7.615 1.00 0.00 N ATOM 0 H ARG A 14 8.615 3.139 -1.174 1.00 0.00 H new ATOM 0 HA ARG A 14 6.431 1.671 -2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.326 1.438 -2.810 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.978 0.724 -3.672 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.182 3.709 -3.087 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.805 2.980 -4.554 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.894 2.825 -3.656 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.513 3.992 -4.807 1.00 0.00 H new ATOM 0 HE ARG A 14 5.771 1.266 -5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.085 3.722 -6.333 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.353 3.009 -7.927 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.125 0.297 -7.384 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.237 1.059 -8.526 1.00 0.00 H new ATOM 218 N VAL A 15 6.367 -0.377 -0.520 1.00 0.00 N ATOM 219 CA VAL A 15 6.219 -1.698 0.072 1.00 0.00 C ATOM 220 C VAL A 15 5.619 -2.703 -0.901 1.00 0.00 C ATOM 221 O VAL A 15 5.214 -2.288 -1.969 1.00 0.00 O ATOM 222 CB VAL A 15 5.414 -1.649 1.347 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.166 -0.775 2.326 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.956 -1.216 1.110 1.00 0.00 C ATOM 0 H VAL A 15 5.497 0.155 -0.523 1.00 0.00 H new ATOM 0 HA VAL A 15 7.225 -2.039 0.317 1.00 0.00 H new ATOM 0 HB VAL A 15 5.313 -2.648 1.772 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.611 -0.717 3.262 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.151 -1.203 2.514 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.279 0.225 1.908 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.423 -1.198 2.060 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.940 -0.221 0.666 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.472 -1.922 0.436 1.00 0.00 H new ATOM 234 N CYS A 16 5.447 -3.968 -0.500 1.00 0.00 N ATOM 235 CA CYS A 16 4.809 -5.007 -1.265 1.00 0.00 C ATOM 236 C CYS A 16 3.550 -5.452 -0.542 1.00 0.00 C ATOM 237 O CYS A 16 3.533 -5.604 0.679 1.00 0.00 O ATOM 238 CB CYS A 16 5.806 -6.127 -1.524 1.00 0.00 C ATOM 239 SG CYS A 16 5.169 -7.721 -2.055 1.00 0.00 S ATOM 0 H CYS A 16 5.769 -4.294 0.411 1.00 0.00 H new ATOM 0 HA CYS A 16 4.494 -4.648 -2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.508 -5.780 -2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.376 -6.284 -0.609 1.00 0.00 H new ATOM 244 N GLY A 17 2.468 -5.606 -1.301 1.00 0.00 N ATOM 245 CA GLY A 17 1.252 -6.195 -0.793 1.00 0.00 C ATOM 246 C GLY A 17 1.258 -7.706 -0.963 1.00 0.00 C ATOM 247 O GLY A 17 2.128 -8.272 -1.614 1.00 0.00 O ATOM 0 H GLY A 17 2.419 -5.324 -2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.138 -5.946 0.262 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.394 -5.771 -1.315 1.00 0.00 H new ATOM 251 N SER A 18 0.247 -8.373 -0.400 1.00 0.00 N ATOM 252 CA SER A 18 0.044 -9.819 -0.538 1.00 0.00 C ATOM 253 C SER A 18 -0.039 -10.311 -1.977 1.00 0.00 C ATOM 254 O SER A 18 0.431 -11.404 -2.291 1.00 0.00 O ATOM 255 CB SER A 18 -1.163 -10.221 0.319 1.00 0.00 C ATOM 256 OG SER A 18 -2.365 -10.524 -0.367 1.00 0.00 O ATOM 0 H SER A 18 -0.464 -7.918 0.173 1.00 0.00 H new ATOM 0 HA SER A 18 0.935 -10.327 -0.168 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.883 -11.091 0.912 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.367 -9.410 1.019 1.00 0.00 H new ATOM 0 HG SER A 18 -3.059 -10.767 0.281 1.00 0.00 H new ATOM 262 N ASP A 19 -0.575 -9.445 -2.834 1.00 0.00 N ATOM 263 CA ASP A 19 -0.710 -9.666 -4.270 1.00 0.00 C ATOM 264 C ASP A 19 0.629 -9.409 -4.985 1.00 0.00 C ATOM 265 O ASP A 19 0.689 -9.494 -6.211 1.00 0.00 O ATOM 266 CB ASP A 19 -1.853 -8.764 -4.771 1.00 0.00 C ATOM 267 CG ASP A 19 -3.200 -9.486 -4.665 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.685 -9.626 -3.519 1.00 0.00 O ATOM 269 OD2 ASP A 19 -3.720 -9.870 -5.735 1.00 0.00 O ATOM 0 H ASP A 19 -0.939 -8.540 -2.537 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.962 -10.703 -4.493 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.881 -7.845 -4.186 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.669 -8.477 -5.806 1.00 0.00 H new ATOM 274 N GLY A 20 1.695 -9.036 -4.257 1.00 0.00 N ATOM 275 CA GLY A 20 2.956 -8.556 -4.816 1.00 0.00 C ATOM 276 C GLY A 20 2.849 -7.125 -5.315 1.00 0.00 C ATOM 277 O GLY A 20 3.835 -6.572 -5.810 1.00 0.00 O ATOM 0 H GLY A 20 1.697 -9.063 -3.237 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.736 -8.618 -4.057 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.259 -9.205 -5.638 1.00 0.00 H new ATOM 281 N ASN A 21 1.667 -6.513 -5.204 1.00 0.00 N ATOM 282 CA ASN A 21 1.397 -5.188 -5.697 1.00 0.00 C ATOM 283 C ASN A 21 2.114 -4.208 -4.801 1.00 0.00 C ATOM 284 O ASN A 21 1.828 -4.149 -3.599 1.00 0.00 O ATOM 285 CB ASN A 21 -0.107 -4.893 -5.802 1.00 0.00 C ATOM 286 CG ASN A 21 -0.457 -4.423 -7.214 1.00 0.00 C ATOM 287 OD1 ASN A 21 0.140 -3.492 -7.743 1.00 0.00 O ATOM 288 ND2 ASN A 21 -1.413 -5.073 -7.861 1.00 0.00 N ATOM 0 H ASN A 21 0.861 -6.948 -4.755 1.00 0.00 H new ATOM 0 HA ASN A 21 1.769 -5.095 -6.717 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.678 -5.788 -5.557 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.386 -4.129 -5.077 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.661 -4.801 -8.812 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.901 -5.846 -7.408 1.00 0.00 H new ATOM 295 N THR A 22 3.084 -3.499 -5.365 1.00 0.00 N ATOM 296 CA THR A 22 3.814 -2.525 -4.592 1.00 0.00 C ATOM 297 C THR A 22 2.839 -1.401 -4.199 1.00 0.00 C ATOM 298 O THR A 22 1.897 -1.091 -4.930 1.00 0.00 O ATOM 299 CB THR A 22 5.069 -2.057 -5.352 1.00 0.00 C ATOM 300 OG1 THR A 22 5.830 -3.178 -5.780 1.00 0.00 O ATOM 301 CG2 THR A 22 6.050 -1.199 -4.533 1.00 0.00 C ATOM 0 H THR A 22 3.374 -3.584 -6.339 1.00 0.00 H new ATOM 0 HA THR A 22 4.202 -2.953 -3.668 1.00 0.00 H new ATOM 0 HB THR A 22 4.666 -1.455 -6.167 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.624 -2.869 -6.263 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.899 -0.921 -5.157 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.544 -0.298 -4.187 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.403 -1.770 -3.674 1.00 0.00 H new ATOM 309 N TYR A 23 3.080 -0.767 -3.058 1.00 0.00 N ATOM 310 CA TYR A 23 2.311 0.342 -2.528 1.00 0.00 C ATOM 311 C TYR A 23 3.295 1.476 -2.286 1.00 0.00 C ATOM 312 O TYR A 23 4.341 1.194 -1.719 1.00 0.00 O ATOM 313 CB TYR A 23 1.618 -0.115 -1.234 1.00 0.00 C ATOM 314 CG TYR A 23 0.173 -0.434 -1.432 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.742 0.604 -1.653 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.241 -1.776 -1.417 1.00 0.00 C ATOM 317 CE1 TYR A 23 -2.088 0.286 -1.826 1.00 0.00 C ATOM 318 CE2 TYR A 23 -1.592 -2.106 -1.547 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.530 -1.057 -1.743 1.00 0.00 C ATOM 320 OH TYR A 23 -3.858 -1.326 -1.826 1.00 0.00 O ATOM 0 H TYR A 23 3.856 -1.029 -2.450 1.00 0.00 H new ATOM 0 HA TYR A 23 1.531 0.682 -3.210 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.130 -0.995 -0.845 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.713 0.667 -0.481 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.410 1.631 -1.689 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.493 -2.561 -1.304 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.801 1.072 -2.025 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.916 -3.135 -1.500 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.001 -2.293 -1.753 1.00 0.00 H new ATOM 330 N SER A 24 2.963 2.725 -2.656 1.00 0.00 N ATOM 331 CA SER A 24 3.696 3.966 -2.336 1.00 0.00 C ATOM 332 C SER A 24 4.299 3.966 -0.927 1.00 0.00 C ATOM 333 O SER A 24 5.405 4.475 -0.747 1.00 0.00 O ATOM 334 CB SER A 24 2.770 5.189 -2.494 1.00 0.00 C ATOM 335 OG SER A 24 2.934 5.804 -3.758 1.00 0.00 O ATOM 0 H SER A 24 2.131 2.908 -3.217 1.00 0.00 H new ATOM 0 HA SER A 24 4.524 4.022 -3.042 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.732 4.879 -2.371 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.983 5.912 -1.706 1.00 0.00 H new ATOM 0 HG SER A 24 2.332 6.574 -3.827 1.00 0.00 H new ATOM 341 N ASN A 25 3.577 3.394 0.042 1.00 0.00 N ATOM 342 CA ASN A 25 3.885 3.313 1.461 1.00 0.00 C ATOM 343 C ASN A 25 3.030 2.253 2.157 1.00 0.00 C ATOM 344 O ASN A 25 1.919 1.946 1.715 1.00 0.00 O ATOM 345 CB ASN A 25 3.821 4.672 2.175 1.00 0.00 C ATOM 346 CG ASN A 25 2.813 5.654 1.627 1.00 0.00 C ATOM 347 OD1 ASN A 25 1.829 5.257 1.041 1.00 0.00 O ATOM 348 ND2 ASN A 25 2.995 6.948 1.805 1.00 0.00 N ATOM 0 H ASN A 25 2.689 2.940 -0.171 1.00 0.00 H new ATOM 0 HA ASN A 25 4.926 2.997 1.533 1.00 0.00 H new ATOM 0 HB2 ASN A 25 3.596 4.498 3.227 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.809 5.131 2.132 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.308 7.613 1.450 1.00 0.00 H new ATOM 0 HD22 ASN A 25 3.823 7.284 2.298 1.00 0.00 H new ATOM 355 N PRO A 26 3.509 1.715 3.292 1.00 0.00 N ATOM 356 CA PRO A 26 2.784 0.725 4.082 1.00 0.00 C ATOM 357 C PRO A 26 1.629 1.383 4.821 1.00 0.00 C ATOM 358 O PRO A 26 0.619 0.736 5.086 1.00 0.00 O ATOM 359 CB PRO A 26 3.816 0.124 5.039 1.00 0.00 C ATOM 360 CG PRO A 26 4.949 1.141 5.114 1.00 0.00 C ATOM 361 CD PRO A 26 4.755 2.089 3.950 1.00 0.00 C ATOM 0 HA PRO A 26 2.338 -0.054 3.464 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.382 -0.052 6.023 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.176 -0.837 4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.924 1.680 6.061 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.919 0.646 5.054 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.712 3.121 4.298 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.592 2.022 3.255 1.00 0.00 H new ATOM 369 N CYS A 27 1.748 2.689 5.071 1.00 0.00 N ATOM 370 CA CYS A 27 0.689 3.446 5.686 1.00 0.00 C ATOM 371 C CYS A 27 -0.531 3.575 4.766 1.00 0.00 C ATOM 372 O CYS A 27 -1.657 3.645 5.256 1.00 0.00 O ATOM 373 CB CYS A 27 1.205 4.830 6.034 1.00 0.00 C ATOM 374 SG CYS A 27 0.490 5.412 7.589 1.00 0.00 S ATOM 0 H CYS A 27 2.580 3.236 4.850 1.00 0.00 H new ATOM 0 HA CYS A 27 0.374 2.916 6.585 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.292 4.808 6.114 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.959 5.527 5.233 1.00 0.00 H new ATOM 379 N MET A 28 -0.325 3.581 3.439 1.00 0.00 N ATOM 380 CA MET A 28 -1.405 3.560 2.459 1.00 0.00 C ATOM 381 C MET A 28 -2.067 2.196 2.333 1.00 0.00 C ATOM 382 O MET A 28 -3.285 2.154 2.169 1.00 0.00 O ATOM 383 CB MET A 28 -0.902 3.900 1.063 1.00 0.00 C ATOM 384 CG MET A 28 -1.012 5.409 0.826 1.00 0.00 C ATOM 385 SD MET A 28 -0.569 5.988 -0.839 1.00 0.00 S ATOM 386 CE MET A 28 -1.747 5.031 -1.817 1.00 0.00 C ATOM 0 H MET A 28 0.605 3.601 3.021 1.00 0.00 H new ATOM 0 HA MET A 28 -2.118 4.298 2.827 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.134 3.580 0.952 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.484 3.362 0.315 1.00 0.00 H new ATOM 0 HG2 MET A 28 -2.037 5.716 1.035 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.373 5.918 1.548 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.846 5.477 -2.806 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.390 4.006 -1.915 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.717 5.031 -1.320 1.00 0.00 H new ATOM 396 N LEU A 29 -1.279 1.106 2.336 1.00 0.00 N ATOM 397 CA LEU A 29 -1.803 -0.258 2.256 1.00 0.00 C ATOM 398 C LEU A 29 -2.883 -0.426 3.321 1.00 0.00 C ATOM 399 O LEU A 29 -4.066 -0.490 2.988 1.00 0.00 O ATOM 400 CB LEU A 29 -0.656 -1.277 2.371 1.00 0.00 C ATOM 401 CG LEU A 29 -0.948 -2.754 2.544 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.041 -3.591 1.714 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.068 -3.272 3.989 1.00 0.00 C ATOM 0 H LEU A 29 -0.262 1.152 2.394 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.267 -0.445 1.287 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.044 -1.174 1.475 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.039 -0.971 3.216 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.961 -2.880 2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.179 -4.650 1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.056 -3.329 0.660 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.059 -3.387 2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.278 -4.342 3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.133 -3.092 4.519 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.879 -2.750 4.497 1.00 0.00 H new ATOM 415 N THR A 30 -2.491 -0.450 4.601 1.00 0.00 N ATOM 416 CA THR A 30 -3.427 -0.663 5.716 1.00 0.00 C ATOM 417 C THR A 30 -4.633 0.263 5.627 1.00 0.00 C ATOM 418 O THR A 30 -5.737 -0.165 5.922 1.00 0.00 O ATOM 419 CB THR A 30 -2.743 -0.466 7.069 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.540 -0.971 8.119 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.424 1.007 7.317 1.00 0.00 C ATOM 0 H THR A 30 -1.522 -0.323 4.894 1.00 0.00 H new ATOM 0 HA THR A 30 -3.769 -1.695 5.636 1.00 0.00 H new ATOM 0 HB THR A 30 -1.806 -1.023 7.044 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.080 -0.834 8.974 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.938 1.116 8.287 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.758 1.372 6.535 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.347 1.586 7.307 1.00 0.00 H new ATOM 429 N CYS A 31 -4.406 1.527 5.195 1.00 0.00 N ATOM 430 CA CYS A 31 -5.431 2.511 4.957 1.00 0.00 C ATOM 431 C CYS A 31 -6.449 1.852 4.060 1.00 0.00 C ATOM 432 O CYS A 31 -7.522 1.499 4.496 1.00 0.00 O ATOM 433 CB CYS A 31 -4.924 3.828 4.330 1.00 0.00 C ATOM 434 SG CYS A 31 -6.049 4.617 3.106 1.00 0.00 S ATOM 0 H CYS A 31 -3.467 1.877 5.004 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.850 2.817 5.916 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.734 4.541 5.132 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.968 3.633 3.844 1.00 0.00 H new ATOM 439 N ALA A 32 -6.054 1.670 2.802 1.00 0.00 N ATOM 440 CA ALA A 32 -6.788 1.037 1.727 1.00 0.00 C ATOM 441 C ALA A 32 -7.601 -0.113 2.271 1.00 0.00 C ATOM 442 O ALA A 32 -8.753 -0.302 1.919 1.00 0.00 O ATOM 443 CB ALA A 32 -5.925 0.669 0.532 1.00 0.00 C ATOM 0 H ALA A 32 -5.137 1.990 2.491 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.483 1.770 1.317 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.544 0.199 -0.233 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.465 1.569 0.124 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.146 -0.026 0.846 1.00 0.00 H new ATOM 449 N LYS A 33 -6.879 -1.005 2.925 1.00 0.00 N ATOM 450 CA LYS A 33 -7.464 -2.154 3.613 1.00 0.00 C ATOM 451 C LYS A 33 -8.714 -1.825 4.418 1.00 0.00 C ATOM 452 O LYS A 33 -9.799 -2.315 4.080 1.00 0.00 O ATOM 453 CB LYS A 33 -6.421 -2.852 4.488 1.00 0.00 C ATOM 454 CG LYS A 33 -6.686 -4.344 4.445 1.00 0.00 C ATOM 455 CD LYS A 33 -5.726 -5.057 5.389 1.00 0.00 C ATOM 456 CE LYS A 33 -6.502 -6.225 6.003 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.869 -5.973 7.414 1.00 0.00 N ATOM 0 H LYS A 33 -5.863 -0.957 2.997 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.790 -2.835 2.827 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.416 -2.634 4.127 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.478 -2.485 5.513 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.717 -4.550 4.734 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.559 -4.718 3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.848 -5.415 4.851 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.370 -4.379 6.164 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.406 -6.404 5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.899 -7.131 5.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.393 -6.790 7.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.006 -5.828 7.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.466 -5.124 7.471 1.00 0.00 H new ATOM 471 N HIS A 34 -8.539 -1.017 5.477 1.00 0.00 N ATOM 472 CA HIS A 34 -9.633 -0.535 6.322 1.00 0.00 C ATOM 473 C HIS A 34 -10.571 0.393 5.541 1.00 0.00 C ATOM 474 O HIS A 34 -11.674 0.661 6.019 1.00 0.00 O ATOM 475 CB HIS A 34 -9.078 0.192 7.572 1.00 0.00 C ATOM 476 CG HIS A 34 -9.299 -0.500 8.903 1.00 0.00 C ATOM 477 ND1 HIS A 34 -8.584 -0.257 10.059 1.00 0.00 N ATOM 478 CD2 HIS A 34 -10.279 -1.407 9.212 1.00 0.00 C ATOM 479 CE1 HIS A 34 -9.105 -1.033 11.028 1.00 0.00 C ATOM 480 NE2 HIS A 34 -10.132 -1.755 10.556 1.00 0.00 N ATOM 0 H HIS A 34 -7.622 -0.679 5.770 1.00 0.00 H new ATOM 0 HA HIS A 34 -10.208 -1.402 6.647 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.006 0.338 7.436 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.531 1.182 7.621 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.031 -1.785 8.536 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.745 -1.069 12.046 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.695 -2.427 11.077 1.00 0.00 H new ATOM 488 N GLU A 35 -10.147 0.900 4.378 1.00 0.00 N ATOM 489 CA GLU A 35 -10.934 1.732 3.487 1.00 0.00 C ATOM 490 C GLU A 35 -11.936 0.824 2.761 1.00 0.00 C ATOM 491 O GLU A 35 -13.091 0.712 3.169 1.00 0.00 O ATOM 492 CB GLU A 35 -9.985 2.591 2.610 1.00 0.00 C ATOM 493 CG GLU A 35 -10.495 3.963 2.165 1.00 0.00 C ATOM 494 CD GLU A 35 -10.843 4.039 0.671 1.00 0.00 C ATOM 495 OE1 GLU A 35 -11.556 3.124 0.203 1.00 0.00 O ATOM 496 OE2 GLU A 35 -10.411 5.024 0.026 1.00 0.00 O ATOM 0 H GLU A 35 -9.205 0.729 4.025 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.543 2.475 4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.056 2.738 3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.738 2.017 1.717 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.380 4.218 2.748 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.737 4.713 2.391 1.00 0.00 H new ATOM 503 N GLY A 36 -11.474 0.104 1.751 1.00 0.00 N ATOM 504 CA GLY A 36 -12.240 -0.739 0.858 1.00 0.00 C ATOM 505 C GLY A 36 -11.345 -1.823 0.294 1.00 0.00 C ATOM 506 O GLY A 36 -11.332 -2.017 -0.921 1.00 0.00 O ATOM 0 H GLY A 36 -10.480 0.096 1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.078 -1.186 1.393 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.660 -0.142 0.049 1.00 0.00 H new ATOM 510 N ASN A 37 -10.583 -2.521 1.155 1.00 0.00 N ATOM 511 CA ASN A 37 -9.761 -3.646 0.688 1.00 0.00 C ATOM 512 C ASN A 37 -9.623 -4.733 1.761 1.00 0.00 C ATOM 513 O ASN A 37 -8.510 -5.089 2.129 1.00 0.00 O ATOM 514 CB ASN A 37 -8.402 -3.119 0.154 1.00 0.00 C ATOM 515 CG ASN A 37 -7.941 -3.784 -1.132 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.676 -4.476 -1.825 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.684 -3.572 -1.478 1.00 0.00 N ATOM 0 H ASN A 37 -10.521 -2.330 2.155 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.264 -4.136 -0.146 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.481 -2.045 -0.013 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.641 -3.267 0.920 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.313 -3.987 -2.333 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.084 -2.993 -0.890 1.00 0.00 H new ATOM 524 N PRO A 38 -10.732 -5.347 2.233 1.00 0.00 N ATOM 525 CA PRO A 38 -10.693 -6.359 3.282 1.00 0.00 C ATOM 526 C PRO A 38 -9.885 -7.621 2.896 1.00 0.00 C ATOM 527 O PRO A 38 -9.613 -8.439 3.775 1.00 0.00 O ATOM 528 CB PRO A 38 -12.143 -6.677 3.641 1.00 0.00 C ATOM 529 CG PRO A 38 -12.973 -6.251 2.432 1.00 0.00 C ATOM 530 CD PRO A 38 -12.057 -5.344 1.611 1.00 0.00 C ATOM 0 HA PRO A 38 -10.157 -5.970 4.148 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.271 -7.739 3.848 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.451 -6.138 4.537 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -13.293 -7.116 1.851 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.875 -5.723 2.741 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.995 -5.698 0.582 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.458 -4.331 1.576 1.00 0.00 H new ATOM 538 N ASP A 39 -9.499 -7.769 1.620 1.00 0.00 N ATOM 539 CA ASP A 39 -8.644 -8.825 1.075 1.00 0.00 C ATOM 540 C ASP A 39 -7.158 -8.509 1.151 1.00 0.00 C ATOM 541 O ASP A 39 -6.334 -9.415 1.219 1.00 0.00 O ATOM 542 CB ASP A 39 -8.952 -8.967 -0.415 1.00 0.00 C ATOM 543 CG ASP A 39 -9.120 -10.439 -0.822 1.00 0.00 C ATOM 544 OD1 ASP A 39 -8.176 -11.229 -0.595 1.00 0.00 O ATOM 545 OD2 ASP A 39 -10.212 -10.762 -1.336 1.00 0.00 O ATOM 0 H ASP A 39 -9.796 -7.111 0.899 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.848 -9.718 1.665 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.863 -8.417 -0.652 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.148 -8.518 -0.997 1.00 0.00 H new ATOM 550 N LEU A 40 -6.787 -7.227 1.110 1.00 0.00 N ATOM 551 CA LEU A 40 -5.390 -6.832 1.231 1.00 0.00 C ATOM 552 C LEU A 40 -4.968 -7.215 2.634 1.00 0.00 C ATOM 553 O LEU A 40 -5.799 -7.284 3.535 1.00 0.00 O ATOM 554 CB LEU A 40 -5.294 -5.333 0.927 1.00 0.00 C ATOM 555 CG LEU A 40 -4.216 -4.531 1.642 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.828 -4.952 1.235 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.353 -3.022 1.547 1.00 0.00 C ATOM 0 H LEU A 40 -7.437 -6.449 0.994 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.718 -7.326 0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.140 -5.218 -0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.258 -4.881 1.161 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.377 -4.776 2.692 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.094 -4.351 1.772 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.682 -6.005 1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.703 -4.805 0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.535 -2.548 2.090 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.318 -2.719 0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.304 -2.715 1.982 1.00 0.00 H new ATOM 569 N VAL A 41 -3.674 -7.455 2.837 1.00 0.00 N ATOM 570 CA VAL A 41 -3.070 -7.750 4.111 1.00 0.00 C ATOM 571 C VAL A 41 -1.655 -7.151 4.085 1.00 0.00 C ATOM 572 O VAL A 41 -1.012 -7.129 3.029 1.00 0.00 O ATOM 573 CB VAL A 41 -3.126 -9.274 4.354 1.00 0.00 C ATOM 574 CG1 VAL A 41 -4.535 -9.876 4.268 1.00 0.00 C ATOM 575 CG2 VAL A 41 -2.313 -10.119 3.380 1.00 0.00 C ATOM 0 H VAL A 41 -2.997 -7.446 2.075 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.598 -7.305 4.955 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.714 -9.322 5.362 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.484 -10.949 4.451 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.176 -9.410 5.017 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.947 -9.696 3.275 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.419 -11.173 3.637 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.675 -9.954 2.365 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.262 -9.835 3.441 1.00 0.00 H new ATOM 585 N GLN A 42 -1.168 -6.653 5.231 1.00 0.00 N ATOM 586 CA GLN A 42 0.226 -6.250 5.430 1.00 0.00 C ATOM 587 C GLN A 42 1.065 -7.513 5.530 1.00 0.00 C ATOM 588 O GLN A 42 1.377 -7.973 6.631 1.00 0.00 O ATOM 589 CB GLN A 42 0.360 -5.363 6.678 1.00 0.00 C ATOM 590 CG GLN A 42 1.782 -4.784 6.840 1.00 0.00 C ATOM 591 CD GLN A 42 1.916 -3.397 6.213 1.00 0.00 C ATOM 592 OE1 GLN A 42 1.428 -2.413 6.758 1.00 0.00 O ATOM 593 NE2 GLN A 42 2.547 -3.275 5.052 1.00 0.00 N ATOM 0 H GLN A 42 -1.746 -6.518 6.060 1.00 0.00 H new ATOM 0 HA GLN A 42 0.579 -5.651 4.591 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -0.358 -4.545 6.617 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.105 -5.946 7.563 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.031 -4.727 7.900 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.502 -5.460 6.379 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.951 -4.097 4.603 1.00 0.00 H new ATOM 0 HE22 GLN A 42 2.628 -2.360 4.609 1.00 0.00 H new ATOM 602 N VAL A 43 1.422 -8.057 4.371 1.00 0.00 N ATOM 603 CA VAL A 43 2.349 -9.167 4.278 1.00 0.00 C ATOM 604 C VAL A 43 3.661 -8.803 4.979 1.00 0.00 C ATOM 605 O VAL A 43 4.135 -9.547 5.834 1.00 0.00 O ATOM 606 CB VAL A 43 2.578 -9.590 2.808 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.442 -10.544 2.424 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.537 -8.394 1.831 1.00 0.00 C ATOM 0 H VAL A 43 1.072 -7.735 3.469 1.00 0.00 H new ATOM 0 HA VAL A 43 1.917 -10.030 4.785 1.00 0.00 H new ATOM 0 HB VAL A 43 3.565 -10.048 2.735 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.570 -10.865 1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.461 -11.415 3.079 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.486 -10.032 2.529 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.704 -8.749 0.814 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.563 -7.909 1.891 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.316 -7.679 2.098 1.00 0.00 H new ATOM 618 N HIS A 44 4.197 -7.618 4.632 1.00 0.00 N ATOM 619 CA HIS A 44 5.458 -7.061 5.090 1.00 0.00 C ATOM 620 C HIS A 44 5.730 -5.750 4.336 1.00 0.00 C ATOM 621 O HIS A 44 4.916 -5.301 3.524 1.00 0.00 O ATOM 622 CB HIS A 44 6.610 -8.093 5.019 1.00 0.00 C ATOM 623 CG HIS A 44 6.539 -9.090 3.883 1.00 0.00 C ATOM 624 ND1 HIS A 44 6.366 -10.447 4.054 1.00 0.00 N ATOM 625 CD2 HIS A 44 6.445 -8.822 2.543 1.00 0.00 C ATOM 626 CE1 HIS A 44 6.200 -10.988 2.836 1.00 0.00 C ATOM 627 NE2 HIS A 44 6.258 -10.042 1.888 1.00 0.00 N ATOM 0 H HIS A 44 3.720 -6.993 3.982 1.00 0.00 H new ATOM 0 HA HIS A 44 5.392 -6.816 6.150 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.552 -7.551 4.942 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.636 -8.644 5.959 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.504 -7.849 2.079 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.042 -12.039 2.647 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.180 -10.185 0.881 1.00 0.00 H new ATOM 635 N GLU A 45 6.832 -5.100 4.710 1.00 0.00 N ATOM 636 CA GLU A 45 7.431 -3.949 4.059 1.00 0.00 C ATOM 637 C GLU A 45 8.296 -4.392 2.873 1.00 0.00 C ATOM 638 O GLU A 45 8.358 -5.579 2.545 1.00 0.00 O ATOM 639 CB GLU A 45 8.249 -3.189 5.128 1.00 0.00 C ATOM 640 CG GLU A 45 7.600 -1.869 5.587 1.00 0.00 C ATOM 641 CD GLU A 45 8.320 -0.634 5.022 1.00 0.00 C ATOM 642 OE1 GLU A 45 8.884 -0.758 3.909 1.00 0.00 O ATOM 643 OE2 GLU A 45 8.269 0.424 5.692 1.00 0.00 O ATOM 0 H GLU A 45 7.361 -5.388 5.533 1.00 0.00 H new ATOM 0 HA GLU A 45 6.668 -3.288 3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.386 -3.836 5.995 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.241 -2.976 4.729 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.556 -1.852 5.274 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.607 -1.823 6.676 1.00 0.00 H new ATOM 650 N GLY A 46 8.983 -3.414 2.266 1.00 0.00 N ATOM 651 CA GLY A 46 9.890 -3.594 1.137 1.00 0.00 C ATOM 652 C GLY A 46 9.153 -3.802 -0.195 1.00 0.00 C ATOM 653 O GLY A 46 8.201 -4.575 -0.238 1.00 0.00 O ATOM 0 H GLY A 46 8.916 -2.441 2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.538 -2.721 1.055 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.534 -4.452 1.328 1.00 0.00 H new ATOM 657 N PRO A 47 9.536 -3.142 -1.294 1.00 0.00 N ATOM 658 CA PRO A 47 8.784 -3.214 -2.524 1.00 0.00 C ATOM 659 C PRO A 47 8.975 -4.560 -3.214 1.00 0.00 C ATOM 660 O PRO A 47 10.066 -5.137 -3.167 1.00 0.00 O ATOM 661 CB PRO A 47 9.266 -2.051 -3.363 1.00 0.00 C ATOM 662 CG PRO A 47 10.618 -1.619 -2.807 1.00 0.00 C ATOM 663 CD PRO A 47 10.691 -2.272 -1.432 1.00 0.00 C ATOM 0 HA PRO A 47 7.710 -3.142 -2.351 1.00 0.00 H new ATOM 0 HB2 PRO A 47 9.357 -2.344 -4.409 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.553 -1.227 -3.323 1.00 0.00 H new ATOM 0 HG2 PRO A 47 11.435 -1.951 -3.448 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.689 -0.534 -2.735 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.614 -2.842 -1.328 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.695 -1.514 -0.649 1.00 0.00 H new ATOM 671 N CYS A 48 7.916 -5.036 -3.867 1.00 0.00 N ATOM 672 CA CYS A 48 7.981 -6.300 -4.590 1.00 0.00 C ATOM 673 C CYS A 48 8.504 -5.957 -5.965 1.00 0.00 C ATOM 674 O CYS A 48 9.709 -5.759 -6.095 1.00 0.00 O ATOM 675 CB CYS A 48 6.602 -7.027 -4.639 1.00 0.00 C ATOM 676 SG CYS A 48 6.578 -8.343 -3.375 1.00 0.00 S ATOM 0 H CYS A 48 7.011 -4.568 -3.909 1.00 0.00 H new ATOM 0 HA CYS A 48 8.639 -7.009 -4.087 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.795 -6.317 -4.458 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.436 -7.453 -5.629 1.00 0.00 H new