USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 284 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 ALA N :NH3+ -126:sc= 0.00186 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.247 K(o=-0.25,f=-2.3!) USER MOD Single : A 19 HIS : no HD1:sc= -3.77! X(o=-3.8!,f=-3.5) USER MOD Single : A 25 HIS : no HD1:sc= -0.067 X(o=-0.067,f=0) USER MOD Single : A 28 SER OG : rot 140:sc= 0.611 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -121:sc= 0.833 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.466 K(o=-0.47,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.120 -8.078 -7.610 1.00 0.00 N ATOM 2 CA ALA A 1 -3.408 -6.652 -7.283 1.00 0.00 C ATOM 3 C ALA A 1 -4.529 -6.566 -6.242 1.00 0.00 C ATOM 4 O ALA A 1 -5.639 -7.001 -6.474 1.00 0.00 O ATOM 5 CB ALA A 1 -3.854 -6.023 -8.603 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.106 -8.267 -7.475 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.674 -8.696 -6.984 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.378 -8.266 -8.600 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.542 -6.142 -6.862 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.085 -4.970 -8.444 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.054 -6.113 -9.337 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.742 -6.538 -8.970 1.00 0.00 H new ATOM 13 N VAL A 2 -4.247 -6.005 -5.098 1.00 0.00 N ATOM 14 CA VAL A 2 -5.297 -5.890 -4.047 1.00 0.00 C ATOM 15 C VAL A 2 -5.396 -4.443 -3.555 1.00 0.00 C ATOM 16 O VAL A 2 -5.045 -3.514 -4.256 1.00 0.00 O ATOM 17 CB VAL A 2 -4.838 -6.815 -2.919 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.785 -8.255 -3.431 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.447 -6.391 -2.445 1.00 0.00 C ATOM 0 H VAL A 2 -3.336 -5.622 -4.846 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.284 -6.166 -4.418 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.540 -6.750 -2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.458 -8.915 -2.628 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.776 -8.558 -3.769 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.083 -8.320 -4.262 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.120 -7.050 -1.641 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.744 -6.455 -3.276 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.484 -5.365 -2.080 1.00 0.00 H new ATOM 29 N ARG A 3 -5.876 -4.246 -2.358 1.00 0.00 N ATOM 30 CA ARG A 3 -6.020 -2.864 -1.827 1.00 0.00 C ATOM 31 C ARG A 3 -5.772 -2.848 -0.315 1.00 0.00 C ATOM 32 O ARG A 3 -6.448 -3.510 0.447 1.00 0.00 O ATOM 33 CB ARG A 3 -7.474 -2.504 -2.153 1.00 0.00 C ATOM 34 CG ARG A 3 -8.051 -1.540 -1.104 1.00 0.00 C ATOM 35 CD ARG A 3 -7.160 -0.303 -0.975 1.00 0.00 C ATOM 36 NE ARG A 3 -7.707 0.435 0.199 1.00 0.00 N ATOM 37 CZ ARG A 3 -8.745 1.212 0.051 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.749 2.124 -0.882 1.00 0.00 N ATOM 39 NH2 ARG A 3 -9.779 1.077 0.835 1.00 0.00 N ATOM 0 H ARG A 3 -6.175 -4.986 -1.724 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.309 -2.159 -2.257 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.526 -2.046 -3.141 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.078 -3.411 -2.190 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.060 -1.242 -1.390 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.128 -2.044 -0.140 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.118 -0.580 -0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.195 0.307 -1.878 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.271 0.333 1.116 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.941 2.230 -1.495 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.560 2.731 -0.998 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.776 0.364 1.564 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.590 1.685 0.719 1.00 0.00 H new ATOM 53 N ILE A 4 -4.805 -2.085 0.115 1.00 0.00 N ATOM 54 CA ILE A 4 -4.500 -2.007 1.569 1.00 0.00 C ATOM 55 C ILE A 4 -5.091 -0.719 2.153 1.00 0.00 C ATOM 56 O ILE A 4 -5.235 0.275 1.469 1.00 0.00 O ATOM 57 CB ILE A 4 -2.974 -1.999 1.644 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.452 -3.428 1.477 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.527 -1.450 2.998 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.926 -4.286 2.650 1.00 0.00 C ATOM 0 H ILE A 4 -4.211 -1.510 -0.482 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.925 -2.833 2.139 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.576 -1.367 0.850 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.809 -3.849 0.537 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.363 -3.425 1.432 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.438 -1.446 3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.900 -0.433 3.119 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.924 -2.079 3.795 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.554 -5.303 2.530 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.547 -3.868 3.583 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.016 -4.299 2.675 1.00 0.00 H new ATOM 72 N GLY A 5 -5.449 -0.734 3.408 1.00 0.00 N ATOM 73 CA GLY A 5 -6.050 0.481 4.031 1.00 0.00 C ATOM 74 C GLY A 5 -5.013 1.603 4.148 1.00 0.00 C ATOM 75 O GLY A 5 -5.120 2.612 3.479 1.00 0.00 O ATOM 0 H GLY A 5 -5.351 -1.536 4.030 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.895 0.822 3.433 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.438 0.234 5.019 1.00 0.00 H new ATOM 79 N PRO A 6 -4.049 1.403 5.009 1.00 0.00 N ATOM 80 CA PRO A 6 -2.995 2.427 5.226 1.00 0.00 C ATOM 81 C PRO A 6 -1.972 2.473 4.090 1.00 0.00 C ATOM 82 O PRO A 6 -0.874 2.956 4.268 1.00 0.00 O ATOM 83 CB PRO A 6 -2.325 1.992 6.519 1.00 0.00 C ATOM 84 CG PRO A 6 -2.587 0.521 6.626 1.00 0.00 C ATOM 85 CD PRO A 6 -3.852 0.222 5.856 1.00 0.00 C ATOM 0 HA PRO A 6 -3.420 3.430 5.266 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.255 2.200 6.497 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.736 2.528 7.374 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.750 -0.047 6.221 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.696 0.227 7.670 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.749 -0.684 5.258 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.698 0.067 6.526 1.00 0.00 H new ATOM 93 N CYS A 7 -2.312 2.013 2.923 1.00 0.00 N ATOM 94 CA CYS A 7 -1.340 2.082 1.802 1.00 0.00 C ATOM 95 C CYS A 7 -1.625 3.357 1.017 1.00 0.00 C ATOM 96 O CYS A 7 -0.758 3.928 0.386 1.00 0.00 O ATOM 97 CB CYS A 7 -1.605 0.836 0.968 1.00 0.00 C ATOM 98 SG CYS A 7 -0.319 -0.393 1.299 1.00 0.00 S ATOM 0 H CYS A 7 -3.214 1.595 2.697 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.297 2.111 2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.586 0.426 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.617 1.090 -0.092 1.00 0.00 H new ATOM 103 N ASP A 8 -2.837 3.831 1.106 1.00 0.00 N ATOM 104 CA ASP A 8 -3.198 5.101 0.427 1.00 0.00 C ATOM 105 C ASP A 8 -2.904 6.242 1.399 1.00 0.00 C ATOM 106 O ASP A 8 -2.654 7.366 1.013 1.00 0.00 O ATOM 107 CB ASP A 8 -4.697 4.996 0.142 1.00 0.00 C ATOM 108 CG ASP A 8 -5.158 6.231 -0.634 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.622 6.468 -1.704 1.00 0.00 O ATOM 110 OD2 ASP A 8 -6.038 6.919 -0.145 1.00 0.00 O ATOM 0 H ASP A 8 -3.596 3.388 1.624 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.645 5.281 -0.495 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.906 4.094 -0.433 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.251 4.914 1.077 1.00 0.00 H new ATOM 115 N GLN A 9 -2.908 5.933 2.672 1.00 0.00 N ATOM 116 CA GLN A 9 -2.605 6.962 3.703 1.00 0.00 C ATOM 117 C GLN A 9 -1.089 7.053 3.877 1.00 0.00 C ATOM 118 O GLN A 9 -0.525 8.127 3.953 1.00 0.00 O ATOM 119 CB GLN A 9 -3.269 6.455 4.984 1.00 0.00 C ATOM 120 CG GLN A 9 -4.766 6.772 4.943 1.00 0.00 C ATOM 121 CD GLN A 9 -5.270 7.038 6.363 1.00 0.00 C ATOM 122 OE1 GLN A 9 -4.522 7.473 7.215 1.00 0.00 O ATOM 123 NE2 GLN A 9 -6.518 6.792 6.655 1.00 0.00 N ATOM 0 H GLN A 9 -3.110 5.003 3.040 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.969 7.954 3.437 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.117 5.380 5.084 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.811 6.925 5.854 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.947 7.642 4.312 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.313 5.939 4.502 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.147 6.427 5.940 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.865 6.965 7.599 1.00 0.00 H new ATOM 132 N VAL A 10 -0.418 5.928 3.921 1.00 0.00 N ATOM 133 CA VAL A 10 1.068 5.962 4.065 1.00 0.00 C ATOM 134 C VAL A 10 1.713 5.978 2.671 1.00 0.00 C ATOM 135 O VAL A 10 2.905 5.799 2.519 1.00 0.00 O ATOM 136 CB VAL A 10 1.429 4.679 4.826 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.573 3.508 3.848 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.752 4.885 5.567 1.00 0.00 C ATOM 0 H VAL A 10 -0.831 4.997 3.864 1.00 0.00 H new ATOM 0 HA VAL A 10 1.422 6.846 4.595 1.00 0.00 H new ATOM 0 HB VAL A 10 0.636 4.453 5.539 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.829 2.603 4.399 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.631 3.357 3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.361 3.730 3.128 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.011 3.975 6.109 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.539 5.117 4.849 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.650 5.710 6.272 1.00 0.00 H new ATOM 148 N CYS A 11 0.918 6.190 1.657 1.00 0.00 N ATOM 149 CA CYS A 11 1.448 6.220 0.264 1.00 0.00 C ATOM 150 C CYS A 11 2.413 7.398 0.059 1.00 0.00 C ATOM 151 O CYS A 11 3.441 7.244 -0.571 1.00 0.00 O ATOM 152 CB CYS A 11 0.209 6.394 -0.615 1.00 0.00 C ATOM 153 SG CYS A 11 0.436 5.503 -2.173 1.00 0.00 S ATOM 0 H CYS A 11 -0.087 6.345 1.736 1.00 0.00 H new ATOM 0 HA CYS A 11 2.012 5.318 0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.673 6.019 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.037 7.452 -0.812 1.00 0.00 H new ATOM 158 N PRO A 12 2.056 8.544 0.588 1.00 0.00 N ATOM 159 CA PRO A 12 2.917 9.741 0.435 1.00 0.00 C ATOM 160 C PRO A 12 4.133 9.659 1.362 1.00 0.00 C ATOM 161 O PRO A 12 4.925 10.577 1.443 1.00 0.00 O ATOM 162 CB PRO A 12 2.003 10.896 0.829 1.00 0.00 C ATOM 163 CG PRO A 12 0.968 10.293 1.726 1.00 0.00 C ATOM 164 CD PRO A 12 0.842 8.833 1.364 1.00 0.00 C ATOM 0 HA PRO A 12 3.319 9.849 -0.572 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.559 11.680 1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.545 11.352 -0.049 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.256 10.404 2.771 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.012 10.802 1.603 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.781 8.207 2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.058 8.645 0.779 1.00 0.00 H new ATOM 172 N ARG A 13 4.294 8.565 2.058 1.00 0.00 N ATOM 173 CA ARG A 13 5.466 8.431 2.969 1.00 0.00 C ATOM 174 C ARG A 13 6.692 7.971 2.175 1.00 0.00 C ATOM 175 O ARG A 13 6.616 7.722 0.989 1.00 0.00 O ATOM 176 CB ARG A 13 5.056 7.368 3.989 1.00 0.00 C ATOM 177 CG ARG A 13 3.933 7.913 4.872 1.00 0.00 C ATOM 178 CD ARG A 13 4.508 8.929 5.862 1.00 0.00 C ATOM 179 NE ARG A 13 3.926 10.236 5.451 1.00 0.00 N ATOM 180 CZ ARG A 13 4.120 11.296 6.187 1.00 0.00 C ATOM 181 NH1 ARG A 13 3.509 11.416 7.334 1.00 0.00 N ATOM 182 NH2 ARG A 13 4.926 12.237 5.776 1.00 0.00 N ATOM 0 H ARG A 13 3.666 7.761 2.035 1.00 0.00 H new ATOM 0 HA ARG A 13 5.730 9.373 3.450 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.724 6.466 3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.912 7.089 4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.167 8.384 4.255 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.451 7.097 5.411 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.235 8.680 6.887 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.597 8.950 5.819 1.00 0.00 H new ATOM 0 HE ARG A 13 3.376 10.303 4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.879 10.681 7.656 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.661 12.245 7.909 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.404 12.144 4.880 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.078 13.066 6.351 1.00 0.00 H new ATOM 196 N ILE A 14 7.821 7.861 2.817 1.00 0.00 N ATOM 197 CA ILE A 14 9.050 7.421 2.093 1.00 0.00 C ATOM 198 C ILE A 14 8.798 6.104 1.358 1.00 0.00 C ATOM 199 O ILE A 14 7.676 5.658 1.222 1.00 0.00 O ATOM 200 CB ILE A 14 10.112 7.226 3.174 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.587 6.266 4.246 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.444 8.574 3.812 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.583 6.202 5.405 1.00 0.00 C ATOM 0 H ILE A 14 7.948 8.056 3.810 1.00 0.00 H new ATOM 0 HA ILE A 14 9.358 8.151 1.344 1.00 0.00 H new ATOM 0 HB ILE A 14 11.012 6.806 2.725 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.615 6.603 4.606 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.443 5.273 3.821 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.202 8.435 4.583 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.823 9.254 3.049 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.544 8.996 4.259 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.210 5.519 6.168 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.546 5.845 5.038 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.704 7.196 5.836 1.00 0.00 H new ATOM 215 N VAL A 15 9.840 5.481 0.882 1.00 0.00 N ATOM 216 CA VAL A 15 9.677 4.192 0.152 1.00 0.00 C ATOM 217 C VAL A 15 9.461 3.023 1.125 1.00 0.00 C ATOM 218 O VAL A 15 8.602 2.194 0.899 1.00 0.00 O ATOM 219 CB VAL A 15 10.981 3.999 -0.619 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.056 2.558 -1.130 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.017 4.963 -1.807 1.00 0.00 C ATOM 0 H VAL A 15 10.802 5.810 0.967 1.00 0.00 H new ATOM 0 HA VAL A 15 8.806 4.216 -0.503 1.00 0.00 H new ATOM 0 HB VAL A 15 11.828 4.200 0.037 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.985 2.415 -1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.026 1.870 -0.285 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.210 2.361 -1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.947 4.826 -2.358 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.172 4.761 -2.465 1.00 0.00 H new ATOM 0 HG23 VAL A 15 10.957 5.989 -1.445 1.00 0.00 H new ATOM 231 N PRO A 16 10.251 2.977 2.171 1.00 0.00 N ATOM 232 CA PRO A 16 10.123 1.873 3.152 1.00 0.00 C ATOM 233 C PRO A 16 8.825 2.017 3.946 1.00 0.00 C ATOM 234 O PRO A 16 8.445 1.141 4.699 1.00 0.00 O ATOM 235 CB PRO A 16 11.353 2.030 4.043 1.00 0.00 C ATOM 236 CG PRO A 16 11.739 3.467 3.918 1.00 0.00 C ATOM 237 CD PRO A 16 11.312 3.924 2.546 1.00 0.00 C ATOM 0 HA PRO A 16 10.078 0.887 2.690 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.127 1.770 5.077 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.161 1.374 3.719 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.255 4.064 4.691 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.814 3.589 4.047 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.944 4.950 2.563 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.141 3.895 1.839 1.00 0.00 H new ATOM 245 N GLU A 17 8.131 3.105 3.767 1.00 0.00 N ATOM 246 CA GLU A 17 6.844 3.295 4.492 1.00 0.00 C ATOM 247 C GLU A 17 5.696 2.770 3.626 1.00 0.00 C ATOM 248 O GLU A 17 4.589 2.580 4.090 1.00 0.00 O ATOM 249 CB GLU A 17 6.721 4.805 4.701 1.00 0.00 C ATOM 250 CG GLU A 17 7.119 5.155 6.136 1.00 0.00 C ATOM 251 CD GLU A 17 6.094 6.123 6.730 1.00 0.00 C ATOM 252 OE1 GLU A 17 4.980 5.694 6.982 1.00 0.00 O ATOM 253 OE2 GLU A 17 6.440 7.277 6.923 1.00 0.00 O ATOM 0 H GLU A 17 8.399 3.872 3.150 1.00 0.00 H new ATOM 0 HA GLU A 17 6.809 2.760 5.441 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.361 5.334 3.995 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.698 5.128 4.507 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.172 4.250 6.741 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.111 5.606 6.149 1.00 0.00 H new ATOM 260 N ARG A 18 5.963 2.528 2.370 1.00 0.00 N ATOM 261 CA ARG A 18 4.902 2.006 1.462 1.00 0.00 C ATOM 262 C ARG A 18 5.114 0.509 1.223 1.00 0.00 C ATOM 263 O ARG A 18 4.187 -0.274 1.268 1.00 0.00 O ATOM 264 CB ARG A 18 5.078 2.788 0.158 1.00 0.00 C ATOM 265 CG ARG A 18 3.959 3.821 0.022 1.00 0.00 C ATOM 266 CD ARG A 18 3.611 4.003 -1.457 1.00 0.00 C ATOM 267 NE ARG A 18 4.739 4.791 -2.025 1.00 0.00 N ATOM 268 CZ ARG A 18 4.672 5.236 -3.251 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.037 4.549 -4.160 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.242 6.367 -3.566 1.00 0.00 N ATOM 0 H ARG A 18 6.874 2.670 1.933 1.00 0.00 H new ATOM 0 HA ARG A 18 3.901 2.127 1.876 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.048 3.285 0.149 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.061 2.106 -0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.079 3.495 0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.273 4.772 0.453 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.509 3.041 -1.960 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.663 4.528 -1.578 1.00 0.00 H new ATOM 0 HE ARG A 18 5.564 4.983 -1.457 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.593 3.665 -3.913 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.984 4.896 -5.118 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.739 6.903 -2.855 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.190 6.715 -4.523 1.00 0.00 H new ATOM 284 N HIS A 19 6.331 0.106 0.969 1.00 0.00 N ATOM 285 CA HIS A 19 6.604 -1.340 0.730 1.00 0.00 C ATOM 286 C HIS A 19 6.213 -2.164 1.961 1.00 0.00 C ATOM 287 O HIS A 19 5.733 -3.274 1.850 1.00 0.00 O ATOM 288 CB HIS A 19 8.112 -1.423 0.493 1.00 0.00 C ATOM 289 CG HIS A 19 8.378 -1.860 -0.921 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.775 -2.977 -1.477 1.00 0.00 N ATOM 291 CD2 HIS A 19 9.183 -1.341 -1.904 1.00 0.00 C ATOM 292 CE1 HIS A 19 8.223 -3.093 -2.740 1.00 0.00 C ATOM 293 NE2 HIS A 19 9.083 -2.120 -3.052 1.00 0.00 N ATOM 0 H HIS A 19 7.147 0.716 0.917 1.00 0.00 H new ATOM 0 HA HIS A 19 6.034 -1.733 -0.112 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.573 -0.453 0.677 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.562 -2.127 1.193 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.801 -0.461 -1.802 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.924 -3.878 -3.419 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.563 -1.979 -3.941 1.00 0.00 H new ATOM 301 N GLU A 20 6.418 -1.627 3.132 1.00 0.00 N ATOM 302 CA GLU A 20 6.064 -2.379 4.372 1.00 0.00 C ATOM 303 C GLU A 20 4.548 -2.363 4.591 1.00 0.00 C ATOM 304 O GLU A 20 4.020 -3.114 5.386 1.00 0.00 O ATOM 305 CB GLU A 20 6.776 -1.634 5.501 1.00 0.00 C ATOM 306 CG GLU A 20 7.009 -2.587 6.675 1.00 0.00 C ATOM 307 CD GLU A 20 7.963 -1.938 7.680 1.00 0.00 C ATOM 308 OE1 GLU A 20 7.976 -0.720 7.754 1.00 0.00 O ATOM 309 OE2 GLU A 20 8.666 -2.670 8.356 1.00 0.00 O ATOM 0 H GLU A 20 6.815 -0.700 3.285 1.00 0.00 H new ATOM 0 HA GLU A 20 6.364 -3.426 4.319 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.727 -1.238 5.146 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.177 -0.783 5.824 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.061 -2.824 7.158 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.427 -3.527 6.316 1.00 0.00 H new ATOM 316 N CYS A 21 3.846 -1.510 3.898 1.00 0.00 N ATOM 317 CA CYS A 21 2.366 -1.446 4.072 1.00 0.00 C ATOM 318 C CYS A 21 1.701 -2.692 3.479 1.00 0.00 C ATOM 319 O CYS A 21 0.866 -3.316 4.104 1.00 0.00 O ATOM 320 CB CYS A 21 1.933 -0.196 3.308 1.00 0.00 C ATOM 321 SG CYS A 21 0.127 -0.127 3.251 1.00 0.00 S ATOM 0 H CYS A 21 4.232 -0.854 3.219 1.00 0.00 H new ATOM 0 HA CYS A 21 2.079 -1.406 5.123 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.327 0.696 3.794 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.340 -0.214 2.297 1.00 0.00 H new ATOM 326 N CYS A 22 2.060 -3.057 2.278 1.00 0.00 N ATOM 327 CA CYS A 22 1.440 -4.262 1.651 1.00 0.00 C ATOM 328 C CYS A 22 2.016 -5.538 2.272 1.00 0.00 C ATOM 329 O CYS A 22 1.403 -6.586 2.236 1.00 0.00 O ATOM 330 CB CYS A 22 1.809 -4.173 0.168 1.00 0.00 C ATOM 331 SG CYS A 22 1.032 -2.711 -0.566 1.00 0.00 S ATOM 0 H CYS A 22 2.753 -2.576 1.705 1.00 0.00 H new ATOM 0 HA CYS A 22 0.361 -4.295 1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.892 -4.117 0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.480 -5.072 -0.353 1.00 0.00 H new ATOM 336 N ARG A 23 3.188 -5.457 2.840 1.00 0.00 N ATOM 337 CA ARG A 23 3.800 -6.667 3.463 1.00 0.00 C ATOM 338 C ARG A 23 3.390 -6.768 4.935 1.00 0.00 C ATOM 339 O ARG A 23 3.464 -7.819 5.540 1.00 0.00 O ATOM 340 CB ARG A 23 5.310 -6.455 3.340 1.00 0.00 C ATOM 341 CG ARG A 23 5.867 -7.366 2.244 1.00 0.00 C ATOM 342 CD ARG A 23 7.233 -7.907 2.673 1.00 0.00 C ATOM 343 NE ARG A 23 7.573 -8.942 1.658 1.00 0.00 N ATOM 344 CZ ARG A 23 8.691 -9.610 1.754 1.00 0.00 C ATOM 345 NH1 ARG A 23 8.823 -10.535 2.665 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.678 -9.351 0.941 1.00 0.00 N ATOM 0 H ARG A 23 3.748 -4.607 2.900 1.00 0.00 H new ATOM 0 HA ARG A 23 3.477 -7.589 2.979 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.523 -5.412 3.104 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.797 -6.673 4.291 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.179 -8.191 2.058 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.961 -6.813 1.310 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.982 -7.115 2.696 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.191 -8.335 3.675 1.00 0.00 H new ATOM 0 HE ARG A 23 6.932 -9.129 0.887 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.053 -10.737 3.303 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.696 -11.056 2.740 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.577 -8.627 0.230 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.551 -9.873 1.016 1.00 0.00 H new ATOM 360 N ALA A 24 2.959 -5.682 5.517 1.00 0.00 N ATOM 361 CA ALA A 24 2.547 -5.715 6.950 1.00 0.00 C ATOM 362 C ALA A 24 1.072 -6.110 7.074 1.00 0.00 C ATOM 363 O ALA A 24 0.638 -6.611 8.091 1.00 0.00 O ATOM 364 CB ALA A 24 2.765 -4.290 7.459 1.00 0.00 C ATOM 0 H ALA A 24 2.874 -4.773 5.062 1.00 0.00 H new ATOM 0 HA ALA A 24 3.118 -6.445 7.524 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.483 -4.232 8.510 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.816 -4.021 7.349 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.151 -3.599 6.881 1.00 0.00 H new ATOM 370 N HIS A 25 0.298 -5.886 6.047 1.00 0.00 N ATOM 371 CA HIS A 25 -1.148 -6.247 6.111 1.00 0.00 C ATOM 372 C HIS A 25 -1.394 -7.586 5.411 1.00 0.00 C ATOM 373 O HIS A 25 -2.348 -7.747 4.675 1.00 0.00 O ATOM 374 CB HIS A 25 -1.873 -5.118 5.378 1.00 0.00 C ATOM 375 CG HIS A 25 -2.525 -4.206 6.380 1.00 0.00 C ATOM 376 ND1 HIS A 25 -1.819 -3.220 7.050 1.00 0.00 N ATOM 377 CD2 HIS A 25 -3.817 -4.117 6.835 1.00 0.00 C ATOM 378 CE1 HIS A 25 -2.682 -2.586 7.865 1.00 0.00 C ATOM 379 NE2 HIS A 25 -3.914 -3.094 7.774 1.00 0.00 N ATOM 0 H HIS A 25 0.603 -5.469 5.167 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.498 -6.358 7.137 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.168 -4.557 4.765 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.624 -5.531 4.704 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.634 -4.745 6.513 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.411 -1.766 8.514 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.746 -2.796 8.283 1.00 0.00 H new ATOM 387 N GLY A 26 -0.543 -8.549 5.636 1.00 0.00 N ATOM 388 CA GLY A 26 -0.732 -9.877 4.982 1.00 0.00 C ATOM 389 C GLY A 26 -1.018 -9.677 3.493 1.00 0.00 C ATOM 390 O GLY A 26 -1.838 -10.359 2.911 1.00 0.00 O ATOM 0 H GLY A 26 0.274 -8.475 6.243 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.161 -10.489 5.113 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.557 -10.412 5.453 1.00 0.00 H new ATOM 394 N ARG A 27 -0.346 -8.747 2.872 1.00 0.00 N ATOM 395 CA ARG A 27 -0.577 -8.504 1.420 1.00 0.00 C ATOM 396 C ARG A 27 0.723 -8.703 0.638 1.00 0.00 C ATOM 397 O ARG A 27 1.752 -9.024 1.198 1.00 0.00 O ATOM 398 CB ARG A 27 -1.038 -7.048 1.329 1.00 0.00 C ATOM 399 CG ARG A 27 -2.257 -6.955 0.410 1.00 0.00 C ATOM 400 CD ARG A 27 -3.440 -7.672 1.062 1.00 0.00 C ATOM 401 NE ARG A 27 -3.654 -8.892 0.235 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.757 -9.576 0.356 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.864 -9.124 -0.165 1.00 0.00 N ATOM 404 NH2 ARG A 27 -4.754 -10.712 0.997 1.00 0.00 N ATOM 0 H ARG A 27 0.353 -8.145 3.307 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.311 -9.191 0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.288 -6.672 2.321 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.231 -6.423 0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.508 -5.911 0.225 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.033 -7.405 -0.557 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.222 -7.931 2.098 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.328 -7.040 1.071 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.938 -9.192 -0.426 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.866 -8.236 -0.667 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.728 -9.659 -0.071 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.888 -11.066 1.404 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.618 -11.247 1.091 1.00 0.00 H new ATOM 418 N SER A 28 0.687 -8.512 -0.653 1.00 0.00 N ATOM 419 CA SER A 28 1.925 -8.689 -1.466 1.00 0.00 C ATOM 420 C SER A 28 2.803 -7.439 -1.362 1.00 0.00 C ATOM 421 O SER A 28 2.929 -6.844 -0.310 1.00 0.00 O ATOM 422 CB SER A 28 1.433 -8.884 -2.899 1.00 0.00 C ATOM 423 OG SER A 28 0.115 -9.418 -2.876 1.00 0.00 O ATOM 0 H SER A 28 -0.144 -8.242 -1.179 1.00 0.00 H new ATOM 0 HA SER A 28 2.528 -9.531 -1.127 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.443 -7.933 -3.431 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.101 -9.557 -3.436 1.00 0.00 H new ATOM 0 HG SER A 28 -0.422 -8.995 -3.579 1.00 0.00 H new ATOM 429 N GLY A 29 3.409 -7.034 -2.445 1.00 0.00 N ATOM 430 CA GLY A 29 4.275 -5.822 -2.403 1.00 0.00 C ATOM 431 C GLY A 29 3.449 -4.593 -2.787 1.00 0.00 C ATOM 432 O GLY A 29 2.264 -4.685 -3.044 1.00 0.00 O ATOM 0 H GLY A 29 3.342 -7.489 -3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.693 -5.695 -1.405 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.115 -5.938 -3.088 1.00 0.00 H new ATOM 436 N TYR A 30 4.062 -3.442 -2.827 1.00 0.00 N ATOM 437 CA TYR A 30 3.308 -2.208 -3.194 1.00 0.00 C ATOM 438 C TYR A 30 3.081 -2.159 -4.711 1.00 0.00 C ATOM 439 O TYR A 30 3.964 -2.457 -5.490 1.00 0.00 O ATOM 440 CB TYR A 30 4.191 -1.045 -2.720 1.00 0.00 C ATOM 441 CG TYR A 30 5.196 -0.662 -3.788 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.142 -1.595 -4.232 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.176 0.627 -4.333 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.067 -1.237 -5.219 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.102 0.985 -5.320 1.00 0.00 C ATOM 446 CZ TYR A 30 7.047 0.053 -5.764 1.00 0.00 C ATOM 447 OH TYR A 30 7.960 0.405 -6.737 1.00 0.00 O ATOM 0 H TYR A 30 5.051 -3.302 -2.622 1.00 0.00 H new ATOM 0 HA TYR A 30 2.320 -2.168 -2.735 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.567 -0.185 -2.476 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.714 -1.329 -1.807 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.157 -2.590 -3.813 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.446 1.346 -3.992 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.797 -1.956 -5.561 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.087 1.980 -5.739 1.00 0.00 H new ATOM 0 HH TYR A 30 7.808 1.335 -7.008 1.00 0.00 H new ATOM 457 N ALA A 31 1.903 -1.787 -5.136 1.00 0.00 N ATOM 458 CA ALA A 31 1.629 -1.723 -6.602 1.00 0.00 C ATOM 459 C ALA A 31 1.559 -0.275 -7.072 1.00 0.00 C ATOM 460 O ALA A 31 2.356 0.173 -7.872 1.00 0.00 O ATOM 461 CB ALA A 31 0.261 -2.376 -6.793 1.00 0.00 C ATOM 0 H ALA A 31 1.121 -1.526 -4.535 1.00 0.00 H new ATOM 0 HA ALA A 31 2.415 -2.220 -7.171 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.004 -2.363 -7.850 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.297 -3.407 -6.440 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.488 -1.824 -6.225 1.00 0.00 H new ATOM 467 N TYR A 32 0.583 0.449 -6.605 1.00 0.00 N ATOM 468 CA TYR A 32 0.431 1.859 -7.050 1.00 0.00 C ATOM 469 C TYR A 32 -0.752 2.518 -6.334 1.00 0.00 C ATOM 470 O TYR A 32 -1.691 1.858 -5.937 1.00 0.00 O ATOM 471 CB TYR A 32 0.151 1.751 -8.552 1.00 0.00 C ATOM 472 CG TYR A 32 -0.802 0.600 -8.807 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.157 0.732 -8.482 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.331 -0.596 -9.368 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.041 -0.327 -8.716 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.218 -1.654 -9.603 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.572 -1.520 -9.278 1.00 0.00 C ATOM 478 OH TYR A 32 -3.445 -2.563 -9.511 1.00 0.00 O ATOM 0 H TYR A 32 -0.115 0.126 -5.935 1.00 0.00 H new ATOM 0 HA TYR A 32 1.309 2.466 -6.830 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.280 2.682 -8.920 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.082 1.593 -9.096 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.521 1.653 -8.050 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.714 -0.701 -9.618 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.086 -0.224 -8.463 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.856 -2.575 -10.036 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.957 -3.316 -9.905 1.00 0.00 H new ATOM 488 N CYS A 33 -0.719 3.811 -6.175 1.00 0.00 N ATOM 489 CA CYS A 33 -1.850 4.504 -5.493 1.00 0.00 C ATOM 490 C CYS A 33 -2.832 5.045 -6.533 1.00 0.00 C ATOM 491 O CYS A 33 -2.520 5.944 -7.289 1.00 0.00 O ATOM 492 CB CYS A 33 -1.205 5.648 -4.714 1.00 0.00 C ATOM 493 SG CYS A 33 -1.429 5.371 -2.939 1.00 0.00 S ATOM 0 H CYS A 33 0.039 4.418 -6.486 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.412 3.838 -4.838 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.143 5.711 -4.952 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.654 6.598 -5.004 1.00 0.00 H new ATOM 498 N SER A 34 -4.015 4.499 -6.582 1.00 0.00 N ATOM 499 CA SER A 34 -5.016 4.976 -7.581 1.00 0.00 C ATOM 500 C SER A 34 -6.178 5.687 -6.877 1.00 0.00 C ATOM 501 O SER A 34 -6.645 5.259 -5.841 1.00 0.00 O ATOM 502 CB SER A 34 -5.501 3.708 -8.287 1.00 0.00 C ATOM 503 OG SER A 34 -6.893 3.535 -8.054 1.00 0.00 O ATOM 0 H SER A 34 -4.333 3.744 -5.975 1.00 0.00 H new ATOM 0 HA SER A 34 -4.592 5.695 -8.282 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.307 3.779 -9.357 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.950 2.842 -7.920 1.00 0.00 H new ATOM 0 HG SER A 34 -7.046 2.676 -7.608 1.00 0.00 H new ATOM 509 N GLY A 35 -6.647 6.769 -7.438 1.00 0.00 N ATOM 510 CA GLY A 35 -7.780 7.507 -6.809 1.00 0.00 C ATOM 511 C GLY A 35 -7.544 7.628 -5.303 1.00 0.00 C ATOM 512 O GLY A 35 -6.420 7.680 -4.842 1.00 0.00 O ATOM 0 H GLY A 35 -6.294 7.174 -8.305 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.872 8.498 -7.253 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.717 6.984 -6.999 1.00 0.00 H new ATOM 516 N GLY A 36 -8.595 7.672 -4.530 1.00 0.00 N ATOM 517 CA GLY A 36 -8.434 7.788 -3.053 1.00 0.00 C ATOM 518 C GLY A 36 -8.234 6.396 -2.451 1.00 0.00 C ATOM 519 O GLY A 36 -8.829 6.049 -1.450 1.00 0.00 O ATOM 0 H GLY A 36 -9.560 7.633 -4.859 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.580 8.424 -2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.313 8.262 -2.617 1.00 0.00 H new ATOM 523 N GLY A 37 -7.400 5.595 -3.055 1.00 0.00 N ATOM 524 CA GLY A 37 -7.158 4.225 -2.523 1.00 0.00 C ATOM 525 C GLY A 37 -5.870 3.669 -3.130 1.00 0.00 C ATOM 526 O GLY A 37 -5.483 4.031 -4.224 1.00 0.00 O ATOM 0 H GLY A 37 -6.874 5.831 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.079 4.253 -1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.998 3.574 -2.765 1.00 0.00 H new ATOM 530 N MET A 38 -5.200 2.796 -2.431 1.00 0.00 N ATOM 531 CA MET A 38 -3.933 2.225 -2.972 1.00 0.00 C ATOM 532 C MET A 38 -4.089 0.722 -3.220 1.00 0.00 C ATOM 533 O MET A 38 -4.996 0.089 -2.714 1.00 0.00 O ATOM 534 CB MET A 38 -2.891 2.481 -1.885 1.00 0.00 C ATOM 535 CG MET A 38 -1.489 2.417 -2.494 1.00 0.00 C ATOM 536 SD MET A 38 -0.888 0.710 -2.452 1.00 0.00 S ATOM 537 CE MET A 38 0.751 1.060 -1.770 1.00 0.00 C ATOM 0 H MET A 38 -5.473 2.453 -1.510 1.00 0.00 H new ATOM 0 HA MET A 38 -3.652 2.675 -3.924 1.00 0.00 H new ATOM 0 HB2 MET A 38 -3.057 3.458 -1.431 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.988 1.740 -1.092 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.511 2.781 -3.521 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.811 3.066 -1.940 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.305 0.128 -1.658 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.291 1.725 -2.444 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.645 1.538 -0.796 1.00 0.00 H new ATOM 547 N TYR A 39 -3.209 0.146 -3.992 1.00 0.00 N ATOM 548 CA TYR A 39 -3.301 -1.314 -4.271 1.00 0.00 C ATOM 549 C TYR A 39 -1.920 -1.960 -4.147 1.00 0.00 C ATOM 550 O TYR A 39 -0.905 -1.314 -4.320 1.00 0.00 O ATOM 551 CB TYR A 39 -3.816 -1.409 -5.706 1.00 0.00 C ATOM 552 CG TYR A 39 -5.151 -0.713 -5.798 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.209 0.685 -5.858 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.332 -1.464 -5.819 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.447 1.331 -5.939 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.571 -0.818 -5.899 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.629 0.579 -5.960 1.00 0.00 C ATOM 558 OH TYR A 39 -8.850 1.216 -6.040 1.00 0.00 O ATOM 0 H TYR A 39 -2.429 0.625 -4.442 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.956 -1.832 -3.570 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.104 -0.950 -6.392 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.915 -2.453 -6.002 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.298 1.264 -5.842 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.287 -2.542 -5.773 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.492 2.409 -5.985 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.482 -1.398 -5.914 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.567 0.548 -6.045 1.00 0.00 H new ATOM 568 N CYS A 40 -1.873 -3.229 -3.848 1.00 0.00 N ATOM 569 CA CYS A 40 -0.549 -3.908 -3.709 1.00 0.00 C ATOM 570 C CYS A 40 -0.365 -4.960 -4.807 1.00 0.00 C ATOM 571 O CYS A 40 -1.290 -5.651 -5.179 1.00 0.00 O ATOM 572 CB CYS A 40 -0.581 -4.574 -2.331 1.00 0.00 C ATOM 573 SG CYS A 40 -0.833 -3.318 -1.051 1.00 0.00 S ATOM 0 H CYS A 40 -2.687 -3.824 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 40 0.279 -3.205 -3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.382 -5.312 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.353 -5.107 -2.152 1.00 0.00 H new ATOM 578 N ASN A 41 0.826 -5.087 -5.326 1.00 0.00 N ATOM 579 CA ASN A 41 1.069 -6.096 -6.397 1.00 0.00 C ATOM 580 C ASN A 41 0.366 -7.413 -6.056 1.00 0.00 C ATOM 581 O ASN A 41 0.218 -8.231 -6.950 1.00 0.00 O ATOM 582 CB ASN A 41 2.586 -6.289 -6.419 1.00 0.00 C ATOM 583 CG ASN A 41 3.101 -6.129 -7.852 1.00 0.00 C ATOM 584 OD1 ASN A 41 2.332 -5.898 -8.763 1.00 0.00 O ATOM 585 ND2 ASN A 41 4.379 -6.242 -8.089 1.00 0.00 N ATOM 586 OXT ASN A 41 -0.011 -7.582 -4.908 1.00 0.00 O ATOM 0 H ASN A 41 1.641 -4.536 -5.055 1.00 0.00 H new ATOM 0 HA ASN A 41 0.683 -5.773 -7.364 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.065 -5.560 -5.766 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.843 -7.277 -6.037 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.733 -6.136 -9.040 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.024 -6.436 -7.323 1.00 0.00 H new TER 593 ASN A 41