USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 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 CYS N :NH3+ -140:sc= 0.757 (180deg=0.18) USER MOD Single : A 5 HIS : no HD1:sc= -1.77 X(o=-1.8,f=-1.9!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.046) USER MOD Single : A 12 GLN : amide:sc= -6.49! C(o=-6.5!,f=-9.1!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.79! C(o=-1.8!,f=-2!) USER MOD Single : A 32 TYR OH : rot 130:sc=-0.00561 USER MOD Single : A 35 LYS NZ :NH3+ -103:sc= -1.08 (180deg=-2.69!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0907 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.165 K(o=-0.17,f=-2.1!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00298 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.635 -3.385 2.984 1.00 0.00 N ATOM 2 CA CYS A 1 -11.173 -3.132 2.888 1.00 0.00 C ATOM 3 C CYS A 1 -10.756 -2.849 1.447 1.00 0.00 C ATOM 4 O CYS A 1 -11.595 -2.771 0.551 1.00 0.00 O ATOM 5 CB CYS A 1 -10.425 -4.355 3.427 1.00 0.00 C ATOM 6 SG CYS A 1 -11.125 -5.954 2.906 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.011 -2.929 3.840 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.111 -2.994 2.146 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.807 -4.409 3.034 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.924 -2.252 3.481 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.386 -4.303 3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.420 -4.312 4.516 1.00 0.00 H new ATOM 11 N VAL A 2 -9.454 -2.695 1.234 1.00 0.00 N ATOM 12 CA VAL A 2 -8.919 -2.416 -0.094 1.00 0.00 C ATOM 13 C VAL A 2 -8.453 -3.688 -0.779 1.00 0.00 C ATOM 14 O VAL A 2 -8.247 -4.714 -0.133 1.00 0.00 O ATOM 15 CB VAL A 2 -7.749 -1.413 -0.029 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.360 -0.948 -1.425 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.108 -0.226 0.853 1.00 0.00 C ATOM 0 H VAL A 2 -8.747 -2.759 1.967 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.729 -1.976 -0.675 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.890 -1.919 0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.533 -0.241 -1.356 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.054 -1.807 -2.023 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.214 -0.462 -1.898 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.270 0.470 0.886 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.983 0.279 0.444 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.329 -0.576 1.861 1.00 0.00 H new ATOM 27 N ARG A 3 -8.294 -3.620 -2.094 1.00 0.00 N ATOM 28 CA ARG A 3 -7.865 -4.774 -2.863 1.00 0.00 C ATOM 29 C ARG A 3 -6.369 -5.016 -2.689 1.00 0.00 C ATOM 30 O ARG A 3 -5.746 -4.464 -1.786 1.00 0.00 O ATOM 31 CB ARG A 3 -8.203 -4.586 -4.344 1.00 0.00 C ATOM 32 CG ARG A 3 -9.621 -4.098 -4.588 1.00 0.00 C ATOM 33 CD ARG A 3 -10.530 -5.229 -5.046 1.00 0.00 C ATOM 34 NE ARG A 3 -11.790 -4.731 -5.594 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.905 -4.160 -6.791 1.00 0.00 C ATOM 36 NH1 ARG A 3 -10.838 -4.010 -7.567 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.088 -3.738 -7.213 1.00 0.00 N ATOM 0 H ARG A 3 -8.456 -2.778 -2.647 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.400 -5.648 -2.490 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.503 -3.874 -4.780 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.059 -5.533 -4.864 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.018 -3.659 -3.673 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.611 -3.310 -5.341 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.016 -5.824 -5.801 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.737 -5.891 -4.205 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.631 -4.827 -5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.925 -4.333 -7.247 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.931 -3.572 -8.483 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.911 -3.851 -6.621 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.176 -3.300 -8.130 1.00 0.00 H new ATOM 51 N LEU A 4 -5.800 -5.848 -3.554 1.00 0.00 N ATOM 52 CA LEU A 4 -4.385 -6.174 -3.487 1.00 0.00 C ATOM 53 C LEU A 4 -3.517 -4.962 -3.806 1.00 0.00 C ATOM 54 O LEU A 4 -2.420 -4.815 -3.267 1.00 0.00 O ATOM 55 CB LEU A 4 -4.069 -7.302 -4.464 1.00 0.00 C ATOM 56 CG LEU A 4 -2.649 -7.846 -4.364 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.611 -9.087 -3.486 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.088 -8.147 -5.745 1.00 0.00 C ATOM 0 H LEU A 4 -6.302 -6.310 -4.312 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.161 -6.492 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.770 -8.119 -4.295 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.236 -6.943 -5.480 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.023 -7.082 -3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.589 -9.460 -3.427 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.964 -8.836 -2.486 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.254 -9.856 -3.915 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.074 -8.534 -5.649 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.715 -8.890 -6.238 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.073 -7.233 -6.339 1.00 0.00 H new ATOM 70 N HIS A 5 -4.013 -4.099 -4.678 1.00 0.00 N ATOM 71 CA HIS A 5 -3.286 -2.906 -5.062 1.00 0.00 C ATOM 72 C HIS A 5 -4.236 -1.818 -5.553 1.00 0.00 C ATOM 73 O HIS A 5 -4.303 -1.529 -6.749 1.00 0.00 O ATOM 74 CB HIS A 5 -2.245 -3.228 -6.138 1.00 0.00 C ATOM 75 CG HIS A 5 -2.695 -4.261 -7.123 1.00 0.00 C ATOM 76 ND1 HIS A 5 -1.850 -5.205 -7.666 1.00 0.00 N ATOM 77 CD2 HIS A 5 -3.916 -4.498 -7.659 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.530 -5.978 -8.494 1.00 0.00 C ATOM 79 NE2 HIS A 5 -3.786 -5.570 -8.508 1.00 0.00 N ATOM 0 H HIS A 5 -4.920 -4.206 -5.133 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.768 -2.533 -4.178 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.995 -2.313 -6.674 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.331 -3.574 -5.655 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.823 -3.947 -7.457 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.127 -6.803 -9.063 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.538 -5.984 -9.060 1.00 0.00 H new ATOM 88 N GLU A 6 -4.964 -1.219 -4.619 1.00 0.00 N ATOM 89 CA GLU A 6 -5.910 -0.161 -4.945 1.00 0.00 C ATOM 90 C GLU A 6 -5.841 0.958 -3.911 1.00 0.00 C ATOM 91 O GLU A 6 -5.329 0.764 -2.807 1.00 0.00 O ATOM 92 CB GLU A 6 -7.332 -0.721 -5.017 1.00 0.00 C ATOM 93 CG GLU A 6 -8.243 0.049 -5.960 1.00 0.00 C ATOM 94 CD GLU A 6 -8.946 -0.849 -6.958 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.287 -1.759 -7.505 1.00 0.00 O ATOM 96 OE2 GLU A 6 -10.155 -0.643 -7.193 1.00 0.00 O ATOM 0 H GLU A 6 -4.917 -1.449 -3.626 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.643 0.248 -5.919 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.288 -1.762 -5.337 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.767 -0.713 -4.018 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.988 0.591 -5.377 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.656 0.794 -6.498 1.00 0.00 H new ATOM 103 N SER A 7 -6.357 2.128 -4.274 1.00 0.00 N ATOM 104 CA SER A 7 -6.352 3.278 -3.377 1.00 0.00 C ATOM 105 C SER A 7 -7.412 3.124 -2.291 1.00 0.00 C ATOM 106 O SER A 7 -8.505 2.617 -2.544 1.00 0.00 O ATOM 107 CB SER A 7 -6.595 4.566 -4.165 1.00 0.00 C ATOM 108 OG SER A 7 -7.882 4.568 -4.757 1.00 0.00 O ATOM 0 H SER A 7 -6.784 2.305 -5.183 1.00 0.00 H new ATOM 0 HA SER A 7 -5.374 3.332 -2.900 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.495 5.426 -3.502 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.835 4.671 -4.939 1.00 0.00 H new ATOM 0 HG SER A 7 -8.013 5.403 -5.253 1.00 0.00 H new ATOM 114 N CYS A 8 -7.081 3.562 -1.080 1.00 0.00 N ATOM 115 CA CYS A 8 -8.004 3.470 0.046 1.00 0.00 C ATOM 116 C CYS A 8 -8.505 4.849 0.463 1.00 0.00 C ATOM 117 O CYS A 8 -9.590 4.975 1.033 1.00 0.00 O ATOM 118 CB CYS A 8 -7.329 2.770 1.230 1.00 0.00 C ATOM 119 SG CYS A 8 -6.090 3.786 2.100 1.00 0.00 S ATOM 0 H CYS A 8 -6.181 3.984 -0.853 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.864 2.881 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.096 2.466 1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.848 1.860 0.872 1.00 0.00 H new ATOM 124 N LEU A 9 -7.702 5.876 0.176 1.00 0.00 N ATOM 125 CA LEU A 9 -8.034 7.265 0.512 1.00 0.00 C ATOM 126 C LEU A 9 -8.998 7.357 1.694 1.00 0.00 C ATOM 127 O LEU A 9 -10.216 7.341 1.519 1.00 0.00 O ATOM 128 CB LEU A 9 -8.637 7.970 -0.705 1.00 0.00 C ATOM 129 CG LEU A 9 -9.934 7.349 -1.234 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.055 8.378 -1.251 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.721 6.771 -2.626 1.00 0.00 C ATOM 0 H LEU A 9 -6.804 5.770 -0.295 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.107 7.759 0.803 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.829 9.011 -0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.899 7.973 -1.507 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.222 6.539 -0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.967 7.916 -1.630 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.227 8.745 -0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.775 9.211 -1.896 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.653 6.334 -2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.406 7.564 -3.305 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.951 6.000 -2.586 1.00 0.00 H new ATOM 143 N GLY A 10 -8.440 7.452 2.897 1.00 0.00 N ATOM 144 CA GLY A 10 -9.261 7.543 4.090 1.00 0.00 C ATOM 145 C GLY A 10 -8.491 7.207 5.353 1.00 0.00 C ATOM 146 O GLY A 10 -8.837 7.672 6.439 1.00 0.00 O ATOM 0 H GLY A 10 -7.434 7.468 3.067 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.665 8.552 4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.110 6.866 3.995 1.00 0.00 H new ATOM 150 N GLN A 11 -7.443 6.397 5.211 1.00 0.00 N ATOM 151 CA GLN A 11 -6.610 5.989 6.345 1.00 0.00 C ATOM 152 C GLN A 11 -7.288 4.904 7.189 1.00 0.00 C ATOM 153 O GLN A 11 -6.622 3.995 7.687 1.00 0.00 O ATOM 154 CB GLN A 11 -6.245 7.209 7.210 1.00 0.00 C ATOM 155 CG GLN A 11 -7.017 7.316 8.520 1.00 0.00 C ATOM 156 CD GLN A 11 -7.054 8.732 9.060 1.00 0.00 C ATOM 157 OE1 GLN A 11 -6.689 8.979 10.210 1.00 0.00 O ATOM 158 NE2 GLN A 11 -7.497 9.669 8.233 1.00 0.00 N ATOM 0 H GLN A 11 -7.148 6.007 4.316 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.693 5.559 5.944 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.179 7.172 7.434 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.417 8.114 6.628 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.037 6.963 8.367 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.561 6.660 9.261 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.789 9.419 7.288 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.546 10.640 8.542 1.00 0.00 H new ATOM 167 N GLN A 12 -8.607 4.996 7.349 1.00 0.00 N ATOM 168 CA GLN A 12 -9.350 4.017 8.131 1.00 0.00 C ATOM 169 C GLN A 12 -9.883 2.892 7.247 1.00 0.00 C ATOM 170 O GLN A 12 -10.983 2.386 7.466 1.00 0.00 O ATOM 171 CB GLN A 12 -10.509 4.688 8.881 1.00 0.00 C ATOM 172 CG GLN A 12 -11.109 5.890 8.163 1.00 0.00 C ATOM 173 CD GLN A 12 -11.593 5.554 6.768 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.068 4.448 6.511 1.00 0.00 O ATOM 175 NE2 GLN A 12 -11.476 6.511 5.855 1.00 0.00 N ATOM 0 H GLN A 12 -9.180 5.738 6.947 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.662 3.586 8.858 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.294 3.950 9.048 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.156 5.005 9.862 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.942 6.280 8.748 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.363 6.682 8.104 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.076 7.414 6.111 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -11.786 6.343 4.898 1.00 0.00 H new ATOM 184 N VAL A 13 -9.095 2.502 6.250 1.00 0.00 N ATOM 185 CA VAL A 13 -9.489 1.434 5.336 1.00 0.00 C ATOM 186 C VAL A 13 -8.297 0.545 4.986 1.00 0.00 C ATOM 187 O VAL A 13 -7.635 0.754 3.970 1.00 0.00 O ATOM 188 CB VAL A 13 -10.096 2.000 4.037 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.640 0.877 3.168 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.184 3.013 4.354 1.00 0.00 C ATOM 0 H VAL A 13 -8.180 2.909 6.054 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.245 0.839 5.849 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.308 2.509 3.481 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.064 1.296 2.256 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.832 0.192 2.911 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.414 0.337 3.714 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.601 3.402 3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.973 2.531 4.932 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.760 3.834 4.933 1.00 0.00 H new ATOM 200 N PRO A 14 -8.009 -0.459 5.831 1.00 0.00 N ATOM 201 CA PRO A 14 -6.889 -1.380 5.608 1.00 0.00 C ATOM 202 C PRO A 14 -7.118 -2.312 4.426 1.00 0.00 C ATOM 203 O PRO A 14 -8.256 -2.567 4.031 1.00 0.00 O ATOM 204 CB PRO A 14 -6.815 -2.181 6.909 1.00 0.00 C ATOM 205 CG PRO A 14 -8.183 -2.101 7.491 1.00 0.00 C ATOM 206 CD PRO A 14 -8.748 -0.772 7.068 1.00 0.00 C ATOM 0 HA PRO A 14 -5.972 -0.842 5.368 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.527 -3.215 6.720 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.072 -1.762 7.588 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.806 -2.920 7.132 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.148 -2.180 8.578 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.822 -0.831 6.889 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.593 -0.009 7.831 1.00 0.00 H new ATOM 214 N CYS A 15 -6.024 -2.815 3.868 1.00 0.00 N ATOM 215 CA CYS A 15 -6.089 -3.723 2.728 1.00 0.00 C ATOM 216 C CYS A 15 -6.783 -5.031 3.103 1.00 0.00 C ATOM 217 O CYS A 15 -6.768 -5.444 4.263 1.00 0.00 O ATOM 218 CB CYS A 15 -4.682 -4.004 2.197 1.00 0.00 C ATOM 219 SG CYS A 15 -4.644 -5.110 0.750 1.00 0.00 S ATOM 0 H CYS A 15 -5.077 -2.609 4.187 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.676 -3.242 1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.209 -3.058 1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.085 -4.446 2.995 1.00 0.00 H new ATOM 224 N CYS A 16 -7.391 -5.674 2.110 1.00 0.00 N ATOM 225 CA CYS A 16 -8.099 -6.936 2.320 1.00 0.00 C ATOM 226 C CYS A 16 -7.140 -8.115 2.528 1.00 0.00 C ATOM 227 O CYS A 16 -7.583 -9.255 2.666 1.00 0.00 O ATOM 228 CB CYS A 16 -9.008 -7.231 1.124 1.00 0.00 C ATOM 229 SG CYS A 16 -10.476 -6.155 0.994 1.00 0.00 S ATOM 0 H CYS A 16 -7.408 -5.341 1.146 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.692 -6.823 3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.423 -7.136 0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.339 -8.268 1.184 1.00 0.00 H new ATOM 234 N ASP A 17 -5.834 -7.852 2.532 1.00 0.00 N ATOM 235 CA ASP A 17 -4.850 -8.918 2.702 1.00 0.00 C ATOM 236 C ASP A 17 -4.120 -8.815 4.043 1.00 0.00 C ATOM 237 O ASP A 17 -3.768 -7.722 4.496 1.00 0.00 O ATOM 238 CB ASP A 17 -3.836 -8.886 1.555 1.00 0.00 C ATOM 239 CG ASP A 17 -3.634 -10.248 0.922 1.00 0.00 C ATOM 240 OD1 ASP A 17 -4.579 -11.065 0.958 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.533 -10.497 0.389 1.00 0.00 O ATOM 0 H ASP A 17 -5.436 -6.919 2.421 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.389 -9.865 2.689 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.174 -8.182 0.795 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.881 -8.517 1.929 1.00 0.00 H new ATOM 246 N PRO A 18 -3.862 -9.966 4.693 1.00 0.00 N ATOM 247 CA PRO A 18 -3.158 -10.007 5.976 1.00 0.00 C ATOM 248 C PRO A 18 -1.807 -9.309 5.895 1.00 0.00 C ATOM 249 O PRO A 18 -1.071 -9.472 4.921 1.00 0.00 O ATOM 250 CB PRO A 18 -2.976 -11.505 6.256 1.00 0.00 C ATOM 251 CG PRO A 18 -3.243 -12.187 4.956 1.00 0.00 C ATOM 252 CD PRO A 18 -4.219 -11.314 4.225 1.00 0.00 C ATOM 0 HA PRO A 18 -3.710 -9.492 6.762 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.968 -11.718 6.612 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.666 -11.847 7.028 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.324 -12.309 4.383 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.654 -13.184 5.115 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.115 -11.408 3.144 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.251 -11.567 4.469 1.00 0.00 H new ATOM 260 N CYS A 19 -1.491 -8.524 6.917 1.00 0.00 N ATOM 261 CA CYS A 19 -0.232 -7.790 6.956 1.00 0.00 C ATOM 262 C CYS A 19 -0.167 -6.746 5.840 1.00 0.00 C ATOM 263 O CYS A 19 0.890 -6.171 5.580 1.00 0.00 O ATOM 264 CB CYS A 19 0.955 -8.755 6.842 1.00 0.00 C ATOM 265 SG CYS A 19 2.584 -7.961 7.048 1.00 0.00 S ATOM 0 H CYS A 19 -2.089 -8.379 7.730 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.177 -7.271 7.913 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.847 -9.537 7.593 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.921 -9.242 5.867 1.00 0.00 H new ATOM 270 N ALA A 20 -1.299 -6.492 5.183 1.00 0.00 N ATOM 271 CA ALA A 20 -1.342 -5.509 4.109 1.00 0.00 C ATOM 272 C ALA A 20 -1.985 -4.212 4.585 1.00 0.00 C ATOM 273 O ALA A 20 -3.168 -4.180 4.926 1.00 0.00 O ATOM 274 CB ALA A 20 -2.090 -6.066 2.906 1.00 0.00 C ATOM 0 H ALA A 20 -2.189 -6.951 5.376 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.318 -5.289 3.808 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.112 -5.318 2.113 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.584 -6.962 2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.110 -6.318 3.196 1.00 0.00 H new ATOM 280 N THR A 21 -1.198 -3.143 4.612 1.00 0.00 N ATOM 281 CA THR A 21 -1.687 -1.841 5.049 1.00 0.00 C ATOM 282 C THR A 21 -1.645 -0.833 3.906 1.00 0.00 C ATOM 283 O THR A 21 -0.865 -0.978 2.965 1.00 0.00 O ATOM 284 CB THR A 21 -0.860 -1.330 6.229 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.387 -0.110 6.721 1.00 0.00 O ATOM 286 CG2 THR A 21 0.594 -1.094 5.881 1.00 0.00 C ATOM 0 H THR A 21 -0.216 -3.152 4.336 1.00 0.00 H new ATOM 0 HA THR A 21 -2.723 -1.958 5.367 1.00 0.00 H new ATOM 0 HB THR A 21 -0.915 -2.116 6.982 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.845 0.199 7.477 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.125 -0.732 6.762 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.044 -2.028 5.544 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.662 -0.351 5.086 1.00 0.00 H new ATOM 294 N CYS A 22 -2.488 0.190 3.995 1.00 0.00 N ATOM 295 CA CYS A 22 -2.545 1.222 2.967 1.00 0.00 C ATOM 296 C CYS A 22 -1.316 2.123 3.028 1.00 0.00 C ATOM 297 O CYS A 22 -1.236 3.026 3.861 1.00 0.00 O ATOM 298 CB CYS A 22 -3.812 2.061 3.123 1.00 0.00 C ATOM 299 SG CYS A 22 -4.323 2.921 1.602 1.00 0.00 S ATOM 0 H CYS A 22 -3.140 0.326 4.767 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.563 0.727 1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.625 1.414 3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.652 2.799 3.909 1.00 0.00 H new ATOM 304 N TYR A 23 -0.361 1.873 2.138 1.00 0.00 N ATOM 305 CA TYR A 23 0.863 2.663 2.088 1.00 0.00 C ATOM 306 C TYR A 23 0.675 3.899 1.213 1.00 0.00 C ATOM 307 O TYR A 23 0.165 3.807 0.095 1.00 0.00 O ATOM 308 CB TYR A 23 2.020 1.816 1.556 1.00 0.00 C ATOM 309 CG TYR A 23 3.382 2.436 1.781 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.822 3.495 0.998 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.226 1.961 2.778 1.00 0.00 C ATOM 312 CE1 TYR A 23 5.066 4.063 1.201 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.470 2.523 2.987 1.00 0.00 C ATOM 314 CZ TYR A 23 5.886 3.574 2.195 1.00 0.00 C ATOM 315 OH TYR A 23 7.124 4.136 2.401 1.00 0.00 O ATOM 0 H TYR A 23 -0.412 1.129 1.442 1.00 0.00 H new ATOM 0 HA TYR A 23 1.099 2.989 3.101 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.992 0.837 2.035 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.877 1.652 0.488 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.182 3.881 0.218 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.904 1.139 3.400 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.394 4.886 0.583 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.114 2.142 3.766 1.00 0.00 H new ATOM 0 HH TYR A 23 7.574 3.675 3.140 1.00 0.00 H new ATOM 325 N CYS A 24 1.088 5.051 1.729 1.00 0.00 N ATOM 326 CA CYS A 24 0.963 6.306 0.994 1.00 0.00 C ATOM 327 C CYS A 24 2.284 6.693 0.342 1.00 0.00 C ATOM 328 O CYS A 24 3.326 6.729 0.999 1.00 0.00 O ATOM 329 CB CYS A 24 0.499 7.423 1.931 1.00 0.00 C ATOM 330 SG CYS A 24 -1.026 7.037 2.852 1.00 0.00 S ATOM 0 H CYS A 24 1.512 5.143 2.652 1.00 0.00 H new ATOM 0 HA CYS A 24 0.221 6.164 0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.296 7.640 2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.338 8.329 1.347 1.00 0.00 H new ATOM 335 N ARG A 25 2.237 6.985 -0.955 1.00 0.00 N ATOM 336 CA ARG A 25 3.434 7.373 -1.693 1.00 0.00 C ATOM 337 C ARG A 25 3.876 8.787 -1.330 1.00 0.00 C ATOM 338 O ARG A 25 4.963 9.224 -1.706 1.00 0.00 O ATOM 339 CB ARG A 25 3.194 7.263 -3.194 1.00 0.00 C ATOM 340 CG ARG A 25 4.116 6.273 -3.887 1.00 0.00 C ATOM 341 CD ARG A 25 3.765 6.119 -5.358 1.00 0.00 C ATOM 342 NE ARG A 25 4.472 7.087 -6.195 1.00 0.00 N ATOM 343 CZ ARG A 25 4.026 8.317 -6.450 1.00 0.00 C ATOM 344 NH1 ARG A 25 2.874 8.736 -5.937 1.00 0.00 N ATOM 345 NH2 ARG A 25 4.734 9.129 -7.222 1.00 0.00 N ATOM 0 H ARG A 25 1.385 6.960 -1.515 1.00 0.00 H new ATOM 0 HA ARG A 25 4.234 6.688 -1.413 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.160 6.966 -3.367 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.324 8.246 -3.647 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.149 6.608 -3.792 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.048 5.304 -3.393 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.011 5.109 -5.685 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.690 6.244 -5.489 1.00 0.00 H new ATOM 0 HE ARG A 25 5.360 6.804 -6.609 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.324 8.115 -5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.540 9.679 -6.137 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.618 8.812 -7.620 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.395 10.071 -7.418 1.00 0.00 H new ATOM 359 N PHE A 26 3.028 9.493 -0.595 1.00 0.00 N ATOM 360 CA PHE A 26 3.324 10.851 -0.173 1.00 0.00 C ATOM 361 C PHE A 26 2.755 11.095 1.223 1.00 0.00 C ATOM 362 O PHE A 26 2.536 10.150 1.982 1.00 0.00 O ATOM 363 CB PHE A 26 2.739 11.850 -1.177 1.00 0.00 C ATOM 364 CG PHE A 26 3.734 12.861 -1.670 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.601 13.488 -0.787 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.804 13.185 -3.015 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.519 14.419 -1.239 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.719 14.116 -3.472 1.00 0.00 C ATOM 369 CZ PHE A 26 5.577 14.733 -2.583 1.00 0.00 C ATOM 0 H PHE A 26 2.124 9.143 -0.278 1.00 0.00 H new ATOM 0 HA PHE A 26 4.405 10.990 -0.137 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.338 11.302 -2.030 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.903 12.372 -0.712 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.559 13.247 0.265 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.136 12.705 -3.715 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.189 14.900 -0.542 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.762 14.360 -4.523 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.292 15.460 -2.938 1.00 0.00 H new ATOM 379 N PHE A 27 2.509 12.354 1.556 1.00 0.00 N ATOM 380 CA PHE A 27 1.960 12.707 2.846 1.00 0.00 C ATOM 381 C PHE A 27 0.648 11.967 3.086 1.00 0.00 C ATOM 382 O PHE A 27 0.575 11.061 3.917 1.00 0.00 O ATOM 383 CB PHE A 27 1.737 14.222 2.928 1.00 0.00 C ATOM 384 CG PHE A 27 2.124 14.989 1.691 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.206 15.194 0.674 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.402 15.504 1.551 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.558 15.899 -0.463 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.759 16.209 0.418 1.00 0.00 C ATOM 389 CZ PHE A 27 2.836 16.407 -0.591 1.00 0.00 C ATOM 0 H PHE A 27 2.684 13.149 0.942 1.00 0.00 H new ATOM 0 HA PHE A 27 2.670 12.414 3.619 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.684 14.408 3.139 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.305 14.613 3.772 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.205 14.799 0.770 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.128 15.353 2.336 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.834 16.052 -1.250 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.759 16.605 0.321 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.113 16.958 -1.478 1.00 0.00 H new ATOM 399 N ASN A 28 -0.382 12.354 2.342 1.00 0.00 N ATOM 400 CA ASN A 28 -1.692 11.726 2.457 1.00 0.00 C ATOM 401 C ASN A 28 -2.479 11.881 1.160 1.00 0.00 C ATOM 402 O ASN A 28 -3.386 12.709 1.071 1.00 0.00 O ATOM 403 CB ASN A 28 -2.475 12.333 3.619 1.00 0.00 C ATOM 404 CG ASN A 28 -1.659 12.417 4.894 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.538 11.439 5.632 1.00 0.00 O ATOM 406 ND2 ASN A 28 -1.094 13.589 5.159 1.00 0.00 N ATOM 0 H ASN A 28 -0.334 13.102 1.651 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.544 10.663 2.649 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.812 13.332 3.342 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.367 11.735 3.802 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.533 13.705 6.003 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.221 14.373 4.519 1.00 0.00 H new ATOM 413 N ALA A 29 -2.129 11.085 0.152 1.00 0.00 N ATOM 414 CA ALA A 29 -2.812 11.156 -1.136 1.00 0.00 C ATOM 415 C ALA A 29 -2.767 9.820 -1.871 1.00 0.00 C ATOM 416 O ALA A 29 -3.800 9.183 -2.078 1.00 0.00 O ATOM 417 CB ALA A 29 -2.198 12.250 -1.995 1.00 0.00 C ATOM 0 H ALA A 29 -1.384 10.390 0.201 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.858 11.394 -0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.716 12.294 -2.953 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.295 13.209 -1.486 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.143 12.032 -2.162 1.00 0.00 H new ATOM 423 N PHE A 30 -1.572 9.404 -2.273 1.00 0.00 N ATOM 424 CA PHE A 30 -1.406 8.146 -2.993 1.00 0.00 C ATOM 425 C PHE A 30 -1.318 6.969 -2.029 1.00 0.00 C ATOM 426 O PHE A 30 -0.283 6.311 -1.926 1.00 0.00 O ATOM 427 CB PHE A 30 -0.157 8.199 -3.874 1.00 0.00 C ATOM 428 CG PHE A 30 -0.426 8.694 -5.267 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.160 9.850 -5.474 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.055 8.003 -6.366 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.410 10.309 -6.754 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.191 8.457 -7.649 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.925 9.611 -7.843 1.00 0.00 C ATOM 0 H PHE A 30 -0.705 9.917 -2.113 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.282 8.003 -3.626 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.583 8.847 -3.403 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.281 7.203 -3.929 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.541 10.399 -4.626 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.629 7.100 -6.220 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.984 11.212 -6.902 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.190 7.910 -8.498 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.119 9.967 -8.844 1.00 0.00 H new ATOM 443 N CYS A 31 -2.415 6.707 -1.324 1.00 0.00 N ATOM 444 CA CYS A 31 -2.466 5.608 -0.367 1.00 0.00 C ATOM 445 C CYS A 31 -3.198 4.405 -0.952 1.00 0.00 C ATOM 446 O CYS A 31 -4.388 4.479 -1.257 1.00 0.00 O ATOM 447 CB CYS A 31 -3.154 6.058 0.922 1.00 0.00 C ATOM 448 SG CYS A 31 -2.512 7.624 1.600 1.00 0.00 S ATOM 0 H CYS A 31 -3.281 7.242 -1.398 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.442 5.311 -0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.222 6.167 0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.042 5.276 1.673 1.00 0.00 H new ATOM 453 N TYR A 32 -2.481 3.297 -1.102 1.00 0.00 N ATOM 454 CA TYR A 32 -3.066 2.074 -1.643 1.00 0.00 C ATOM 455 C TYR A 32 -2.610 0.857 -0.848 1.00 0.00 C ATOM 456 O TYR A 32 -1.686 0.942 -0.039 1.00 0.00 O ATOM 457 CB TYR A 32 -2.691 1.906 -3.119 1.00 0.00 C ATOM 458 CG TYR A 32 -1.266 2.302 -3.440 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.199 1.777 -2.722 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.990 3.201 -4.461 1.00 0.00 C ATOM 461 CE1 TYR A 32 1.103 2.137 -3.012 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.309 3.567 -4.758 1.00 0.00 C ATOM 463 CZ TYR A 32 1.352 3.033 -4.031 1.00 0.00 C ATOM 464 OH TYR A 32 2.646 3.394 -4.324 1.00 0.00 O ATOM 0 H TYR A 32 -1.494 3.220 -0.857 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.150 2.155 -1.562 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.841 0.865 -3.405 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.370 2.505 -3.726 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.390 1.075 -1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.804 3.621 -5.033 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.921 1.719 -2.444 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.506 4.268 -5.556 1.00 0.00 H new ATOM 0 HH TYR A 32 2.802 3.298 -5.287 1.00 0.00 H new ATOM 474 N CYS A 33 -3.264 -0.279 -1.079 1.00 0.00 N ATOM 475 CA CYS A 33 -2.921 -1.513 -0.379 1.00 0.00 C ATOM 476 C CYS A 33 -1.446 -1.857 -0.568 1.00 0.00 C ATOM 477 O CYS A 33 -0.933 -1.851 -1.688 1.00 0.00 O ATOM 478 CB CYS A 33 -3.800 -2.672 -0.869 1.00 0.00 C ATOM 479 SG CYS A 33 -3.181 -4.330 -0.422 1.00 0.00 S ATOM 0 H CYS A 33 -4.032 -0.370 -1.744 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.104 -1.357 0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.803 -2.550 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.889 -2.611 -1.954 1.00 0.00 H new ATOM 484 N ARG A 34 -0.774 -2.166 0.535 1.00 0.00 N ATOM 485 CA ARG A 34 0.638 -2.524 0.498 1.00 0.00 C ATOM 486 C ARG A 34 0.924 -3.662 1.472 1.00 0.00 C ATOM 487 O ARG A 34 0.625 -3.562 2.663 1.00 0.00 O ATOM 488 CB ARG A 34 1.506 -1.309 0.832 1.00 0.00 C ATOM 489 CG ARG A 34 2.281 -0.768 -0.357 1.00 0.00 C ATOM 490 CD ARG A 34 3.130 -1.848 -1.008 1.00 0.00 C ATOM 491 NE ARG A 34 2.467 -2.439 -2.170 1.00 0.00 N ATOM 492 CZ ARG A 34 2.910 -3.525 -2.802 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.012 -4.138 -2.390 1.00 0.00 N ATOM 494 NH2 ARG A 34 2.247 -3.997 -3.849 1.00 0.00 N ATOM 0 H ARG A 34 -1.186 -2.176 1.468 1.00 0.00 H new ATOM 0 HA ARG A 34 0.883 -2.859 -0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.871 -0.518 1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.209 -1.581 1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.586 -0.359 -1.090 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.921 0.053 -0.032 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.086 -1.423 -1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.347 -2.628 -0.278 1.00 0.00 H new ATOM 0 HE ARG A 34 1.617 -1.994 -2.516 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.525 -3.778 -1.585 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.346 -4.969 -2.878 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.399 -3.529 -4.169 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.585 -4.828 -4.334 1.00 0.00 H new ATOM 508 N LYS A 35 1.500 -4.745 0.962 1.00 0.00 N ATOM 509 CA LYS A 35 1.820 -5.903 1.790 1.00 0.00 C ATOM 510 C LYS A 35 3.171 -5.744 2.487 1.00 0.00 C ATOM 511 O LYS A 35 3.867 -6.728 2.733 1.00 0.00 O ATOM 512 CB LYS A 35 1.819 -7.177 0.939 1.00 0.00 C ATOM 513 CG LYS A 35 0.981 -8.300 1.530 1.00 0.00 C ATOM 514 CD LYS A 35 0.028 -8.888 0.502 1.00 0.00 C ATOM 515 CE LYS A 35 -0.970 -7.850 0.011 1.00 0.00 C ATOM 516 NZ LYS A 35 -0.543 -7.229 -1.273 1.00 0.00 N ATOM 0 H LYS A 35 1.755 -4.846 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 35 1.053 -5.979 2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.444 -6.939 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.845 -7.525 0.818 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.637 -9.084 1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.412 -7.922 2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.597 -9.276 -0.343 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.507 -9.731 0.940 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.945 -8.318 -0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.088 -7.074 0.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.157 -6.281 -1.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.188 -7.820 -1.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.361 -7.152 -1.910 1.00 0.00 H new ATOM 530 N LEU A 36 3.538 -4.504 2.809 1.00 0.00 N ATOM 531 CA LEU A 36 4.799 -4.231 3.479 1.00 0.00 C ATOM 532 C LEU A 36 5.977 -4.745 2.669 1.00 0.00 C ATOM 533 O LEU A 36 6.196 -5.952 2.558 1.00 0.00 O ATOM 534 CB LEU A 36 4.804 -4.846 4.875 1.00 0.00 C ATOM 535 CG LEU A 36 4.369 -3.887 5.980 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.147 -4.424 6.713 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.510 -3.633 6.955 1.00 0.00 C ATOM 0 H LEU A 36 2.976 -3.675 2.614 1.00 0.00 H new ATOM 0 HA LEU A 36 4.902 -3.150 3.571 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.144 -5.713 4.881 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.808 -5.208 5.097 1.00 0.00 H new ATOM 0 HG LEU A 36 4.099 -2.938 5.516 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.855 -3.724 7.496 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.324 -4.544 6.009 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.386 -5.389 7.160 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.177 -2.947 7.734 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.818 -4.575 7.409 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.354 -3.195 6.422 1.00 0.00 H new ATOM 549 N GLY A 37 6.737 -3.816 2.108 1.00 0.00 N ATOM 550 CA GLY A 37 7.893 -4.182 1.311 1.00 0.00 C ATOM 551 C GLY A 37 9.063 -4.642 2.160 1.00 0.00 C ATOM 552 O GLY A 37 10.167 -4.108 2.051 1.00 0.00 O ATOM 0 H GLY A 37 6.574 -2.812 2.190 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.616 -4.977 0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.200 -3.327 0.708 1.00 0.00 H new ATOM 556 N THR A 38 8.824 -5.641 3.006 1.00 0.00 N ATOM 557 CA THR A 38 9.864 -6.178 3.872 1.00 0.00 C ATOM 558 C THR A 38 10.576 -7.344 3.196 1.00 0.00 C ATOM 559 O THR A 38 10.327 -8.507 3.515 1.00 0.00 O ATOM 560 CB THR A 38 9.267 -6.626 5.209 1.00 0.00 C ATOM 561 OG1 THR A 38 7.861 -6.763 5.112 1.00 0.00 O ATOM 562 CG2 THR A 38 9.557 -5.668 6.344 1.00 0.00 C ATOM 0 H THR A 38 7.916 -6.094 3.108 1.00 0.00 H new ATOM 0 HA THR A 38 10.593 -5.390 4.061 1.00 0.00 H new ATOM 0 HB THR A 38 9.742 -7.582 5.430 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.500 -7.051 5.976 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.106 -6.044 7.262 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.635 -5.580 6.479 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.139 -4.689 6.110 1.00 0.00 H new ATOM 570 N ALA A 39 11.459 -7.024 2.259 1.00 0.00 N ATOM 571 CA ALA A 39 12.207 -8.043 1.532 1.00 0.00 C ATOM 572 C ALA A 39 13.074 -8.879 2.472 1.00 0.00 C ATOM 573 O ALA A 39 13.530 -9.962 2.109 1.00 0.00 O ATOM 574 CB ALA A 39 13.066 -7.399 0.455 1.00 0.00 C ATOM 0 H ALA A 39 11.675 -6.066 1.984 1.00 0.00 H new ATOM 0 HA ALA A 39 11.487 -8.712 1.060 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.619 -8.171 -0.080 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.428 -6.859 -0.245 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.768 -6.704 0.916 1.00 0.00 H new ATOM 580 N MET A 40 13.294 -8.372 3.679 1.00 0.00 N ATOM 581 CA MET A 40 14.103 -9.074 4.667 1.00 0.00 C ATOM 582 C MET A 40 13.265 -10.096 5.429 1.00 0.00 C ATOM 583 O MET A 40 13.685 -11.236 5.625 1.00 0.00 O ATOM 584 CB MET A 40 14.729 -8.079 5.645 1.00 0.00 C ATOM 585 CG MET A 40 16.115 -8.485 6.122 1.00 0.00 C ATOM 586 SD MET A 40 16.659 -7.540 7.558 1.00 0.00 S ATOM 587 CE MET A 40 17.048 -5.964 6.801 1.00 0.00 C ATOM 0 H MET A 40 12.923 -7.477 3.997 1.00 0.00 H new ATOM 0 HA MET A 40 14.897 -9.603 4.140 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.790 -7.102 5.167 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.074 -7.970 6.509 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.113 -9.546 6.370 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.829 -8.348 5.310 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.400 -5.270 7.565 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.827 -6.103 6.051 1.00 0.00 H new ATOM 0 HE3 MET A 40 16.155 -5.558 6.326 1.00 0.00 H new ATOM 597 N ASN A 41 12.076 -9.681 5.858 1.00 0.00 N ATOM 598 CA ASN A 41 11.181 -10.562 6.598 1.00 0.00 C ATOM 599 C ASN A 41 9.718 -10.195 6.348 1.00 0.00 C ATOM 600 O ASN A 41 9.065 -9.597 7.204 1.00 0.00 O ATOM 601 CB ASN A 41 11.488 -10.493 8.095 1.00 0.00 C ATOM 602 CG ASN A 41 11.261 -11.819 8.794 1.00 0.00 C ATOM 603 OD1 ASN A 41 10.857 -12.801 8.171 1.00 0.00 O ATOM 604 ND2 ASN A 41 11.521 -11.854 10.096 1.00 0.00 N ATOM 0 H ASN A 41 11.711 -8.741 5.705 1.00 0.00 H new ATOM 0 HA ASN A 41 11.344 -11.581 6.246 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.523 -10.183 8.237 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.861 -9.730 8.557 1.00 0.00 H new ATOM 0 HD21 ASN A 41 11.387 -12.719 10.620 1.00 0.00 H new ATOM 0 HD22 ASN A 41 11.854 -11.016 10.572 1.00 0.00 H new ATOM 611 N PRO A 42 9.184 -10.548 5.167 1.00 0.00 N ATOM 612 CA PRO A 42 7.797 -10.255 4.807 1.00 0.00 C ATOM 613 C PRO A 42 6.815 -11.255 5.410 1.00 0.00 C ATOM 614 O PRO A 42 7.204 -12.345 5.829 1.00 0.00 O ATOM 615 CB PRO A 42 7.811 -10.371 3.284 1.00 0.00 C ATOM 616 CG PRO A 42 8.855 -11.396 2.999 1.00 0.00 C ATOM 617 CD PRO A 42 9.894 -11.263 4.086 1.00 0.00 C ATOM 0 HA PRO A 42 7.470 -9.284 5.178 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.838 -10.678 2.900 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.052 -9.417 2.815 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.424 -12.397 2.994 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.299 -11.235 2.016 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.252 -12.237 4.419 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.764 -10.704 3.741 1.00 0.00 H new ATOM 625 N CYS A 43 5.538 -10.880 5.448 1.00 0.00 N ATOM 626 CA CYS A 43 4.505 -11.721 5.985 1.00 0.00 C ATOM 627 C CYS A 43 4.043 -12.736 4.953 1.00 0.00 C ATOM 628 O CYS A 43 4.814 -13.583 4.501 1.00 0.00 O ATOM 629 CB CYS A 43 3.349 -10.837 6.426 1.00 0.00 C ATOM 630 SG CYS A 43 3.822 -9.488 7.557 1.00 0.00 S ATOM 0 H CYS A 43 5.204 -9.980 5.103 1.00 0.00 H new ATOM 0 HA CYS A 43 4.891 -12.279 6.838 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.879 -10.406 5.542 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.598 -11.458 6.915 1.00 0.00 H new ATOM 635 N SER A 44 2.781 -12.643 4.595 1.00 0.00 N ATOM 636 CA SER A 44 2.187 -13.540 3.623 1.00 0.00 C ATOM 637 C SER A 44 2.492 -13.089 2.198 1.00 0.00 C ATOM 638 O SER A 44 1.989 -12.061 1.742 1.00 0.00 O ATOM 639 CB SER A 44 0.675 -13.630 3.832 1.00 0.00 C ATOM 640 OG SER A 44 0.358 -13.804 5.202 1.00 0.00 O ATOM 0 H SER A 44 2.137 -11.945 4.968 1.00 0.00 H new ATOM 0 HA SER A 44 2.625 -14.527 3.770 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.199 -12.724 3.458 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.274 -14.463 3.254 1.00 0.00 H new ATOM 0 HG SER A 44 -0.615 -13.857 5.309 1.00 0.00 H new ATOM 646 N ARG A 45 3.317 -13.862 1.501 1.00 0.00 N ATOM 647 CA ARG A 45 3.689 -13.541 0.127 1.00 0.00 C ATOM 648 C ARG A 45 4.101 -14.801 -0.631 1.00 0.00 C ATOM 649 O ARG A 45 5.278 -14.994 -0.940 1.00 0.00 O ATOM 650 CB ARG A 45 4.828 -12.522 0.108 1.00 0.00 C ATOM 651 CG ARG A 45 5.156 -12.000 -1.281 1.00 0.00 C ATOM 652 CD ARG A 45 6.604 -11.551 -1.383 1.00 0.00 C ATOM 653 NE ARG A 45 6.724 -10.096 -1.431 1.00 0.00 N ATOM 654 CZ ARG A 45 6.294 -9.349 -2.444 1.00 0.00 C ATOM 655 NH1 ARG A 45 5.715 -9.916 -3.497 1.00 0.00 N ATOM 656 NH2 ARG A 45 6.443 -8.032 -2.408 1.00 0.00 N ATOM 0 H ARG A 45 3.741 -14.715 1.864 1.00 0.00 H new ATOM 0 HA ARG A 45 2.820 -13.108 -0.368 1.00 0.00 H new ATOM 0 HB2 ARG A 45 4.563 -11.682 0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.720 -12.980 0.535 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.964 -12.780 -2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.498 -11.165 -1.521 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.163 -11.933 -0.529 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.055 -11.982 -2.277 1.00 0.00 H new ATOM 0 HE ARG A 45 7.164 -9.625 -0.640 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.598 -10.929 -3.531 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.387 -9.338 -4.271 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.888 -7.591 -1.603 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.113 -7.460 -3.185 1.00 0.00 H new ATOM 670 N THR A 46 3.125 -15.653 -0.928 1.00 0.00 N ATOM 671 CA THR A 46 3.387 -16.892 -1.651 1.00 0.00 C ATOM 672 C THR A 46 2.699 -16.884 -3.012 1.00 0.00 C ATOM 673 O THR A 46 2.548 -17.973 -3.604 1.00 0.00 O ATOM 674 CB THR A 46 2.910 -18.093 -0.834 1.00 0.00 C ATOM 675 OG1 THR A 46 1.804 -17.741 -0.023 1.00 0.00 O ATOM 676 CG2 THR A 46 3.979 -18.663 0.073 1.00 0.00 C ATOM 677 OXT THR A 46 2.318 -15.788 -3.475 1.00 0.00 O ATOM 0 H THR A 46 2.146 -15.508 -0.679 1.00 0.00 H new ATOM 0 HA THR A 46 4.463 -16.971 -1.808 1.00 0.00 H new ATOM 0 HB THR A 46 2.637 -18.850 -1.569 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.513 -18.523 0.490 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.574 -19.512 0.624 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.828 -18.991 -0.527 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.306 -17.897 0.776 1.00 0.00 H new TER 685 THR A 46