USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 SER OG : rot -136:sc= 1.08 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -9.99! C(o=-8.9!,f=-22!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00287 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc=-0.00579 (180deg=-0.367) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0458) USER MOD Single : A 20 THR OG1 : rot 107:sc= 0.67 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 128:sc= 0.157 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 31:sc= 0.263 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.0497 USER MOD Single : A 42 TYR OH : rot -9:sc= 0.315 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.688 -9.029 10.822 1.00 0.00 N ATOM 2 CA ALA A 1 -15.686 -8.717 9.370 1.00 0.00 C ATOM 3 C ALA A 1 -15.250 -7.278 9.119 1.00 0.00 C ATOM 4 O ALA A 1 -15.734 -6.350 9.767 1.00 0.00 O ATOM 5 CB ALA A 1 -17.066 -8.960 8.777 1.00 0.00 C ATOM 0 H1 ALA A 1 -15.988 -10.014 10.965 1.00 0.00 H new ATOM 0 H2 ALA A 1 -14.730 -8.900 11.206 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.347 -8.392 11.313 1.00 0.00 H new ATOM 0 HA ALA A 1 -14.969 -9.378 8.883 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.051 -8.727 7.712 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.343 -10.005 8.916 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.794 -8.322 9.277 1.00 0.00 H new ATOM 13 N MET A 2 -14.331 -7.099 8.176 1.00 0.00 N ATOM 14 CA MET A 2 -13.829 -5.772 7.840 1.00 0.00 C ATOM 15 C MET A 2 -13.766 -5.581 6.328 1.00 0.00 C ATOM 16 O MET A 2 -13.437 -6.508 5.588 1.00 0.00 O ATOM 17 CB MET A 2 -12.443 -5.558 8.451 1.00 0.00 C ATOM 18 CG MET A 2 -12.482 -5.045 9.881 1.00 0.00 C ATOM 19 SD MET A 2 -11.151 -5.715 10.896 1.00 0.00 S ATOM 20 CE MET A 2 -9.727 -4.923 10.153 1.00 0.00 C ATOM 0 H MET A 2 -13.919 -7.856 7.631 1.00 0.00 H new ATOM 0 HA MET A 2 -14.518 -5.035 8.253 1.00 0.00 H new ATOM 0 HB2 MET A 2 -11.895 -6.500 8.426 1.00 0.00 H new ATOM 0 HB3 MET A 2 -11.889 -4.850 7.835 1.00 0.00 H new ATOM 0 HG2 MET A 2 -12.416 -3.957 9.874 1.00 0.00 H new ATOM 0 HG3 MET A 2 -13.441 -5.304 10.330 1.00 0.00 H new ATOM 0 HE1 MET A 2 -8.823 -5.238 10.673 1.00 0.00 H new ATOM 0 HE2 MET A 2 -9.659 -5.207 9.103 1.00 0.00 H new ATOM 0 HE3 MET A 2 -9.831 -3.841 10.230 1.00 0.00 H new ATOM 30 N ASP A 3 -14.083 -4.372 5.875 1.00 0.00 N ATOM 31 CA ASP A 3 -14.062 -4.060 4.451 1.00 0.00 C ATOM 32 C ASP A 3 -12.635 -3.818 3.968 1.00 0.00 C ATOM 33 O ASP A 3 -11.699 -3.771 4.766 1.00 0.00 O ATOM 34 CB ASP A 3 -14.925 -2.830 4.165 1.00 0.00 C ATOM 35 CG ASP A 3 -14.462 -1.607 4.933 1.00 0.00 C ATOM 36 OD1 ASP A 3 -13.370 -1.088 4.621 1.00 0.00 O ATOM 37 OD2 ASP A 3 -15.193 -1.169 5.847 1.00 0.00 O ATOM 0 H ASP A 3 -14.357 -3.593 6.474 1.00 0.00 H new ATOM 0 HA ASP A 3 -14.469 -4.915 3.911 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -14.903 -2.615 3.097 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.961 -3.048 4.425 1.00 0.00 H new ATOM 42 N CYS A 4 -12.478 -3.664 2.658 1.00 0.00 N ATOM 43 CA CYS A 4 -11.165 -3.427 2.068 1.00 0.00 C ATOM 44 C CYS A 4 -11.249 -2.417 0.930 1.00 0.00 C ATOM 45 O CYS A 4 -12.193 -2.431 0.140 1.00 0.00 O ATOM 46 CB CYS A 4 -10.562 -4.733 1.555 1.00 0.00 C ATOM 47 SG CYS A 4 -11.754 -5.854 0.752 1.00 0.00 S ATOM 0 H CYS A 4 -13.243 -3.699 1.984 1.00 0.00 H new ATOM 0 HA CYS A 4 -10.521 -3.019 2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.769 -4.498 0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.097 -5.256 2.390 1.00 0.00 H new ATOM 52 N THR A 5 -10.251 -1.544 0.852 1.00 0.00 N ATOM 53 CA THR A 5 -10.204 -0.527 -0.191 1.00 0.00 C ATOM 54 C THR A 5 -9.265 -0.958 -1.314 1.00 0.00 C ATOM 55 O THR A 5 -8.259 -0.302 -1.581 1.00 0.00 O ATOM 56 CB THR A 5 -9.752 0.810 0.399 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.672 1.260 1.378 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.609 1.908 -0.634 1.00 0.00 C ATOM 0 H THR A 5 -9.463 -1.520 1.499 1.00 0.00 H new ATOM 0 HA THR A 5 -11.204 -0.406 -0.607 1.00 0.00 H new ATOM 0 HB THR A 5 -8.771 0.616 0.834 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.366 2.115 1.746 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.286 2.827 -0.146 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.869 1.613 -1.378 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.569 2.075 -1.123 1.00 0.00 H new ATOM 66 N THR A 6 -9.607 -2.074 -1.961 1.00 0.00 N ATOM 67 CA THR A 6 -8.809 -2.629 -3.060 1.00 0.00 C ATOM 68 C THR A 6 -8.042 -1.546 -3.817 1.00 0.00 C ATOM 69 O THR A 6 -8.637 -0.649 -4.415 1.00 0.00 O ATOM 70 CB THR A 6 -9.709 -3.401 -4.027 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.034 -2.902 -3.984 1.00 0.00 O ATOM 72 CG2 THR A 6 -9.766 -4.885 -3.734 1.00 0.00 C ATOM 0 H THR A 6 -10.441 -2.618 -1.740 1.00 0.00 H new ATOM 0 HA THR A 6 -8.077 -3.306 -2.620 1.00 0.00 H new ATOM 0 HB THR A 6 -9.266 -3.259 -5.013 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.594 -3.407 -4.610 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.421 -5.373 -4.456 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.765 -5.309 -3.808 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.154 -5.043 -2.728 1.00 0.00 H new ATOM 80 N GLY A 7 -6.716 -1.637 -3.779 1.00 0.00 N ATOM 81 CA GLY A 7 -5.883 -0.664 -4.456 1.00 0.00 C ATOM 82 C GLY A 7 -4.417 -1.058 -4.462 1.00 0.00 C ATOM 83 O GLY A 7 -4.092 -2.245 -4.509 1.00 0.00 O ATOM 0 H GLY A 7 -6.204 -2.371 -3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.229 -0.547 -5.483 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.993 0.305 -3.970 1.00 0.00 H new ATOM 87 N PRO A 8 -3.500 -0.076 -4.422 1.00 0.00 N ATOM 88 CA PRO A 8 -2.060 -0.336 -4.433 1.00 0.00 C ATOM 89 C PRO A 8 -1.500 -0.682 -3.054 1.00 0.00 C ATOM 90 O PRO A 8 -0.426 -1.272 -2.944 1.00 0.00 O ATOM 91 CB PRO A 8 -1.486 0.990 -4.923 1.00 0.00 C ATOM 92 CG PRO A 8 -2.434 2.019 -4.409 1.00 0.00 C ATOM 93 CD PRO A 8 -3.795 1.370 -4.378 1.00 0.00 C ATOM 0 HA PRO A 8 -1.807 -1.197 -5.051 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.478 1.152 -4.540 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.422 1.017 -6.011 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.141 2.354 -3.414 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.438 2.899 -5.053 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.345 1.638 -3.476 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.405 1.679 -5.227 1.00 0.00 H new ATOM 101 N CYS A 9 -2.224 -0.305 -2.002 1.00 0.00 N ATOM 102 CA CYS A 9 -1.777 -0.575 -0.637 1.00 0.00 C ATOM 103 C CYS A 9 -2.590 -1.699 0.006 1.00 0.00 C ATOM 104 O CYS A 9 -2.947 -1.626 1.182 1.00 0.00 O ATOM 105 CB CYS A 9 -1.869 0.696 0.212 1.00 0.00 C ATOM 106 SG CYS A 9 -0.268 1.273 0.860 1.00 0.00 S ATOM 0 H CYS A 9 -3.116 0.185 -2.067 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.737 -0.899 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.314 1.490 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.543 0.513 1.049 1.00 0.00 H new ATOM 111 N CYS A 10 -2.872 -2.742 -0.769 1.00 0.00 N ATOM 112 CA CYS A 10 -3.633 -3.886 -0.271 1.00 0.00 C ATOM 113 C CYS A 10 -3.882 -4.896 -1.385 1.00 0.00 C ATOM 114 O CYS A 10 -3.495 -4.678 -2.533 1.00 0.00 O ATOM 115 CB CYS A 10 -4.965 -3.432 0.330 1.00 0.00 C ATOM 116 SG CYS A 10 -5.863 -2.211 -0.678 1.00 0.00 S ATOM 0 H CYS A 10 -2.585 -2.820 -1.745 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.043 -4.365 0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.601 -4.305 0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.779 -3.006 1.316 1.00 0.00 H new ATOM 121 N ARG A 11 -4.530 -6.003 -1.037 1.00 0.00 N ATOM 122 CA ARG A 11 -4.831 -7.051 -2.007 1.00 0.00 C ATOM 123 C ARG A 11 -5.577 -8.207 -1.348 1.00 0.00 C ATOM 124 O ARG A 11 -6.455 -8.818 -1.956 1.00 0.00 O ATOM 125 CB ARG A 11 -3.543 -7.565 -2.654 1.00 0.00 C ATOM 126 CG ARG A 11 -2.441 -7.873 -1.653 1.00 0.00 C ATOM 127 CD ARG A 11 -1.312 -8.664 -2.294 1.00 0.00 C ATOM 128 NE ARG A 11 -0.807 -8.016 -3.502 1.00 0.00 N ATOM 129 CZ ARG A 11 0.076 -8.573 -4.328 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.554 -9.787 -4.079 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.482 -7.916 -5.405 1.00 0.00 N ATOM 0 H ARG A 11 -4.857 -6.198 -0.091 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.471 -6.621 -2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.767 -8.467 -3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.181 -6.821 -3.364 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.048 -6.942 -1.245 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.854 -8.438 -0.818 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.499 -8.780 -1.578 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.665 -9.665 -2.540 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.151 -7.082 -3.726 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.245 -10.297 -3.252 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.230 -10.209 -4.715 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.118 -6.984 -5.601 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.159 -8.343 -6.038 1.00 0.00 H new ATOM 145 N GLN A 12 -5.220 -8.502 -0.102 1.00 0.00 N ATOM 146 CA GLN A 12 -5.855 -9.586 0.639 1.00 0.00 C ATOM 147 C GLN A 12 -7.151 -9.124 1.307 1.00 0.00 C ATOM 148 O GLN A 12 -7.764 -9.875 2.066 1.00 0.00 O ATOM 149 CB GLN A 12 -4.896 -10.139 1.694 1.00 0.00 C ATOM 150 CG GLN A 12 -3.759 -10.962 1.111 1.00 0.00 C ATOM 151 CD GLN A 12 -3.316 -12.079 2.035 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.089 -12.984 2.351 1.00 0.00 O ATOM 153 NE2 GLN A 12 -2.064 -12.022 2.475 1.00 0.00 N ATOM 0 H GLN A 12 -4.495 -8.006 0.416 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.103 -10.373 -0.073 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.478 -9.309 2.263 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.457 -10.756 2.396 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.074 -11.387 0.158 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.911 -10.309 0.904 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.457 -11.254 2.188 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.710 -12.746 3.100 1.00 0.00 H new ATOM 162 N CYS A 13 -7.566 -7.890 1.022 1.00 0.00 N ATOM 163 CA CYS A 13 -8.787 -7.339 1.595 1.00 0.00 C ATOM 164 C CYS A 13 -8.637 -7.117 3.097 1.00 0.00 C ATOM 165 O CYS A 13 -9.533 -7.444 3.876 1.00 0.00 O ATOM 166 CB CYS A 13 -9.979 -8.259 1.313 1.00 0.00 C ATOM 167 SG CYS A 13 -11.591 -7.574 1.820 1.00 0.00 S ATOM 0 H CYS A 13 -7.071 -7.254 0.396 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.970 -6.374 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.010 -8.478 0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.822 -9.207 1.828 1.00 0.00 H new ATOM 172 N LYS A 14 -7.502 -6.552 3.499 1.00 0.00 N ATOM 173 CA LYS A 14 -7.246 -6.281 4.909 1.00 0.00 C ATOM 174 C LYS A 14 -6.040 -5.370 5.084 1.00 0.00 C ATOM 175 O LYS A 14 -5.130 -5.663 5.859 1.00 0.00 O ATOM 176 CB LYS A 14 -7.042 -7.587 5.679 1.00 0.00 C ATOM 177 CG LYS A 14 -8.332 -8.176 6.231 1.00 0.00 C ATOM 178 CD LYS A 14 -8.702 -9.472 5.527 1.00 0.00 C ATOM 179 CE LYS A 14 -7.980 -10.663 6.137 1.00 0.00 C ATOM 180 NZ LYS A 14 -6.718 -10.979 5.413 1.00 0.00 N ATOM 0 H LYS A 14 -6.748 -6.274 2.871 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.119 -5.768 5.314 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.571 -8.317 5.021 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.352 -7.409 6.503 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.220 -8.361 7.299 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.141 -7.455 6.115 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.779 -9.627 5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.452 -9.397 4.469 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.756 -10.454 7.183 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.636 -11.533 6.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.408 -11.941 5.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.882 -10.920 4.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.981 -10.297 5.686 1.00 0.00 H new ATOM 194 N LEU A 15 -6.062 -4.254 4.364 1.00 0.00 N ATOM 195 CA LEU A 15 -4.994 -3.252 4.417 1.00 0.00 C ATOM 196 C LEU A 15 -3.605 -3.887 4.499 1.00 0.00 C ATOM 197 O LEU A 15 -3.201 -4.391 5.547 1.00 0.00 O ATOM 198 CB LEU A 15 -5.208 -2.317 5.610 1.00 0.00 C ATOM 199 CG LEU A 15 -5.126 -0.824 5.284 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.823 -0.505 4.563 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.325 -0.394 4.449 1.00 0.00 C ATOM 0 H LEU A 15 -6.820 -4.015 3.725 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.040 -2.683 3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.185 -2.525 6.045 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.464 -2.549 6.372 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.143 -0.264 6.219 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.782 0.561 4.339 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.980 -0.775 5.199 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.773 -1.073 3.634 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.250 0.670 4.226 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.341 -0.959 3.517 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.243 -0.585 5.005 1.00 0.00 H new ATOM 213 N LYS A 16 -2.870 -3.844 3.390 1.00 0.00 N ATOM 214 CA LYS A 16 -1.522 -4.404 3.342 1.00 0.00 C ATOM 215 C LYS A 16 -0.699 -3.956 4.551 1.00 0.00 C ATOM 216 O LYS A 16 -0.866 -2.841 5.045 1.00 0.00 O ATOM 217 CB LYS A 16 -0.820 -3.986 2.047 1.00 0.00 C ATOM 218 CG LYS A 16 -0.261 -5.155 1.253 1.00 0.00 C ATOM 219 CD LYS A 16 -0.357 -4.910 -0.244 1.00 0.00 C ATOM 220 CE LYS A 16 0.601 -5.801 -1.017 1.00 0.00 C ATOM 221 NZ LYS A 16 0.629 -5.461 -2.467 1.00 0.00 N ATOM 0 H LYS A 16 -3.185 -3.428 2.514 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.606 -5.490 3.368 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.525 -3.437 1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.008 -3.300 2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.781 -5.319 1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.806 -6.064 1.509 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.378 -5.094 -0.579 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.135 -3.864 -0.458 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.604 -5.702 -0.602 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.306 -6.843 -0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.215 -6.154 -2.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.339 -5.481 -2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.031 -4.510 -2.593 1.00 0.00 H new ATOM 235 N PRO A 17 0.200 -4.824 5.047 1.00 0.00 N ATOM 236 CA PRO A 17 1.044 -4.511 6.205 1.00 0.00 C ATOM 237 C PRO A 17 1.967 -3.324 5.951 1.00 0.00 C ATOM 238 O PRO A 17 2.541 -3.192 4.871 1.00 0.00 O ATOM 239 CB PRO A 17 1.867 -5.788 6.415 1.00 0.00 C ATOM 240 CG PRO A 17 1.801 -6.511 5.113 1.00 0.00 C ATOM 241 CD PRO A 17 0.464 -6.174 4.522 1.00 0.00 C ATOM 0 HA PRO A 17 0.445 -4.228 7.071 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.897 -5.553 6.684 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.456 -6.393 7.223 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.610 -6.199 4.452 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.904 -7.586 5.258 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.490 -6.185 3.432 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.304 -6.884 4.830 1.00 0.00 H new ATOM 249 N ALA A 18 2.108 -2.464 6.956 1.00 0.00 N ATOM 250 CA ALA A 18 2.965 -1.291 6.843 1.00 0.00 C ATOM 251 C ALA A 18 4.388 -1.691 6.468 1.00 0.00 C ATOM 252 O ALA A 18 4.736 -2.871 6.490 1.00 0.00 O ATOM 253 CB ALA A 18 2.961 -0.506 8.147 1.00 0.00 C ATOM 0 H ALA A 18 1.639 -2.559 7.857 1.00 0.00 H new ATOM 0 HA ALA A 18 2.571 -0.656 6.050 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.605 0.367 8.048 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.945 -0.183 8.374 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.330 -1.139 8.954 1.00 0.00 H new ATOM 259 N GLY A 19 5.206 -0.703 6.120 1.00 0.00 N ATOM 260 CA GLY A 19 6.579 -0.980 5.741 1.00 0.00 C ATOM 261 C GLY A 19 6.673 -1.922 4.555 1.00 0.00 C ATOM 262 O GLY A 19 7.712 -2.542 4.328 1.00 0.00 O ATOM 0 H GLY A 19 4.943 0.282 6.094 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.082 -0.044 5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.107 -1.415 6.590 1.00 0.00 H new ATOM 266 N THR A 20 5.585 -2.029 3.797 1.00 0.00 N ATOM 267 CA THR A 20 5.546 -2.898 2.628 1.00 0.00 C ATOM 268 C THR A 20 5.294 -2.084 1.365 1.00 0.00 C ATOM 269 O THR A 20 4.412 -1.225 1.335 1.00 0.00 O ATOM 270 CB THR A 20 4.457 -3.959 2.792 1.00 0.00 C ATOM 271 OG1 THR A 20 4.668 -4.716 3.971 1.00 0.00 O ATOM 272 CG2 THR A 20 4.384 -4.928 1.632 1.00 0.00 C ATOM 0 H THR A 20 4.717 -1.523 3.973 1.00 0.00 H new ATOM 0 HA THR A 20 6.512 -3.394 2.537 1.00 0.00 H new ATOM 0 HB THR A 20 3.520 -3.405 2.840 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.010 -4.456 4.649 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.591 -5.653 1.813 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.172 -4.381 0.713 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.336 -5.449 1.533 1.00 0.00 H new ATOM 280 N THR A 21 6.075 -2.354 0.326 1.00 0.00 N ATOM 281 CA THR A 21 5.936 -1.640 -0.937 1.00 0.00 C ATOM 282 C THR A 21 4.523 -1.775 -1.493 1.00 0.00 C ATOM 283 O THR A 21 4.002 -2.882 -1.632 1.00 0.00 O ATOM 284 CB THR A 21 6.954 -2.154 -1.957 1.00 0.00 C ATOM 285 OG1 THR A 21 7.674 -3.260 -1.440 1.00 0.00 O ATOM 286 CG2 THR A 21 7.959 -1.102 -2.366 1.00 0.00 C ATOM 0 H THR A 21 6.810 -3.061 0.333 1.00 0.00 H new ATOM 0 HA THR A 21 6.128 -0.584 -0.747 1.00 0.00 H new ATOM 0 HB THR A 21 6.371 -2.443 -2.831 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.318 -3.573 -2.109 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.655 -1.525 -3.091 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.438 -0.256 -2.815 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.510 -0.765 -1.488 1.00 0.00 H new ATOM 294 N CYS A 22 3.909 -0.640 -1.813 1.00 0.00 N ATOM 295 CA CYS A 22 2.557 -0.632 -2.358 1.00 0.00 C ATOM 296 C CYS A 22 2.560 -0.200 -3.820 1.00 0.00 C ATOM 297 O CYS A 22 1.579 0.352 -4.315 1.00 0.00 O ATOM 298 CB CYS A 22 1.649 0.292 -1.542 1.00 0.00 C ATOM 299 SG CYS A 22 2.413 1.881 -1.075 1.00 0.00 S ATOM 0 H CYS A 22 4.326 0.284 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 22 2.169 -1.649 -2.298 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.745 0.493 -2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.341 -0.229 -0.636 1.00 0.00 H new ATOM 304 N TRP A 23 3.667 -0.460 -4.509 1.00 0.00 N ATOM 305 CA TRP A 23 3.787 -0.100 -5.915 1.00 0.00 C ATOM 306 C TRP A 23 4.970 -0.803 -6.562 1.00 0.00 C ATOM 307 O TRP A 23 4.802 -1.754 -7.326 1.00 0.00 O ATOM 308 CB TRP A 23 3.927 1.421 -6.075 1.00 0.00 C ATOM 309 CG TRP A 23 2.836 2.027 -6.904 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.616 1.483 -7.150 1.00 0.00 C ATOM 311 CD2 TRP A 23 2.859 3.284 -7.593 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.878 2.317 -7.952 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.616 3.429 -8.235 1.00 0.00 C ATOM 314 CE3 TRP A 23 3.803 4.300 -7.731 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.295 4.545 -9.000 1.00 0.00 C ATOM 316 CZ3 TRP A 23 3.484 5.411 -8.492 1.00 0.00 C ATOM 317 CH2 TRP A 23 2.238 5.526 -9.116 1.00 0.00 C ATOM 0 H TRP A 23 4.490 -0.917 -4.117 1.00 0.00 H new ATOM 0 HA TRP A 23 2.877 -0.425 -6.419 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.927 1.886 -5.089 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.890 1.645 -6.533 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.276 0.531 -6.769 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.069 2.135 -8.283 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.768 4.222 -7.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.334 4.633 -9.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.210 6.203 -8.606 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.017 6.407 -9.701 1.00 0.00 H new ATOM 328 N LYS A 24 6.163 -0.320 -6.258 1.00 0.00 N ATOM 329 CA LYS A 24 7.385 -0.890 -6.816 1.00 0.00 C ATOM 330 C LYS A 24 7.286 -0.990 -8.337 1.00 0.00 C ATOM 331 O LYS A 24 7.922 -1.842 -8.959 1.00 0.00 O ATOM 332 CB LYS A 24 7.647 -2.272 -6.216 1.00 0.00 C ATOM 333 CG LYS A 24 9.047 -2.798 -6.486 1.00 0.00 C ATOM 334 CD LYS A 24 9.046 -4.303 -6.697 1.00 0.00 C ATOM 335 CE LYS A 24 10.445 -4.827 -6.977 1.00 0.00 C ATOM 336 NZ LYS A 24 10.490 -6.316 -6.985 1.00 0.00 N ATOM 0 H LYS A 24 6.315 0.467 -5.627 1.00 0.00 H new ATOM 0 HA LYS A 24 8.217 -0.232 -6.565 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.486 -2.227 -5.139 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.919 -2.977 -6.618 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.458 -2.306 -7.368 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.699 -2.547 -5.649 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.642 -4.795 -5.812 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.389 -4.554 -7.529 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.788 -4.448 -7.940 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.133 -4.447 -6.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.461 -6.633 -7.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.187 -6.677 -6.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.853 -6.679 -7.723 1.00 0.00 H new ATOM 350 N THR A 25 6.477 -0.113 -8.926 1.00 0.00 N ATOM 351 CA THR A 25 6.281 -0.094 -10.370 1.00 0.00 C ATOM 352 C THR A 25 7.581 0.240 -11.094 1.00 0.00 C ATOM 353 O THR A 25 8.582 0.584 -10.468 1.00 0.00 O ATOM 354 CB THR A 25 5.199 0.924 -10.739 1.00 0.00 C ATOM 355 OG1 THR A 25 4.331 1.150 -9.642 1.00 0.00 O ATOM 356 CG2 THR A 25 4.348 0.498 -11.915 1.00 0.00 C ATOM 0 H THR A 25 5.945 0.596 -8.421 1.00 0.00 H new ATOM 0 HA THR A 25 5.961 -1.088 -10.684 1.00 0.00 H new ATOM 0 HB THR A 25 5.738 1.831 -11.013 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.260 2.113 -9.474 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.602 1.266 -12.122 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.981 0.362 -12.792 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.847 -0.441 -11.680 1.00 0.00 H new ATOM 364 N SER A 26 7.556 0.138 -12.418 1.00 0.00 N ATOM 365 CA SER A 26 8.732 0.433 -13.228 1.00 0.00 C ATOM 366 C SER A 26 8.969 1.939 -13.316 1.00 0.00 C ATOM 367 O SER A 26 10.074 2.385 -13.627 1.00 0.00 O ATOM 368 CB SER A 26 8.570 -0.152 -14.632 1.00 0.00 C ATOM 369 OG SER A 26 9.809 -0.624 -15.134 1.00 0.00 O ATOM 0 H SER A 26 6.735 -0.146 -12.953 1.00 0.00 H new ATOM 0 HA SER A 26 9.597 -0.025 -12.748 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.849 -0.969 -14.608 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.168 0.608 -15.302 1.00 0.00 H new ATOM 0 HG SER A 26 9.678 -0.994 -16.032 1.00 0.00 H new ATOM 375 N VAL A 27 7.925 2.718 -13.044 1.00 0.00 N ATOM 376 CA VAL A 27 8.021 4.171 -13.096 1.00 0.00 C ATOM 377 C VAL A 27 8.218 4.765 -11.705 1.00 0.00 C ATOM 378 O VAL A 27 8.789 5.845 -11.558 1.00 0.00 O ATOM 379 CB VAL A 27 6.759 4.795 -13.725 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.532 4.507 -12.870 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.942 6.294 -13.915 1.00 0.00 C ATOM 0 H VAL A 27 7.003 2.366 -12.785 1.00 0.00 H new ATOM 0 HA VAL A 27 8.887 4.404 -13.715 1.00 0.00 H new ATOM 0 HB VAL A 27 6.605 4.342 -14.704 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.653 4.956 -13.332 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.389 3.429 -12.790 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.675 4.929 -11.875 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.041 6.717 -14.360 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.124 6.764 -12.948 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.792 6.476 -14.573 1.00 0.00 H new ATOM 391 N SER A 28 7.726 4.065 -10.689 1.00 0.00 N ATOM 392 CA SER A 28 7.837 4.543 -9.317 1.00 0.00 C ATOM 393 C SER A 28 7.945 3.390 -8.324 1.00 0.00 C ATOM 394 O SER A 28 8.110 2.233 -8.709 1.00 0.00 O ATOM 395 CB SER A 28 6.622 5.402 -8.974 1.00 0.00 C ATOM 396 OG SER A 28 6.814 6.096 -7.755 1.00 0.00 O ATOM 0 H SER A 28 7.249 3.169 -10.789 1.00 0.00 H new ATOM 0 HA SER A 28 8.748 5.136 -9.242 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.440 6.116 -9.777 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.736 4.771 -8.901 1.00 0.00 H new ATOM 0 HG SER A 28 5.997 6.044 -7.217 1.00 0.00 H new ATOM 402 N SER A 29 7.845 3.723 -7.040 1.00 0.00 N ATOM 403 CA SER A 29 7.924 2.732 -5.973 1.00 0.00 C ATOM 404 C SER A 29 7.788 3.408 -4.611 1.00 0.00 C ATOM 405 O SER A 29 8.558 4.308 -4.276 1.00 0.00 O ATOM 406 CB SER A 29 9.246 1.965 -6.049 1.00 0.00 C ATOM 407 OG SER A 29 10.352 2.850 -6.008 1.00 0.00 O ATOM 0 H SER A 29 7.708 4.679 -6.713 1.00 0.00 H new ATOM 0 HA SER A 29 7.104 2.025 -6.099 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.309 1.260 -5.220 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.278 1.380 -6.968 1.00 0.00 H new ATOM 0 HG SER A 29 10.120 3.639 -5.474 1.00 0.00 H new ATOM 413 N HIS A 30 6.796 2.980 -3.836 1.00 0.00 N ATOM 414 CA HIS A 30 6.553 3.559 -2.519 1.00 0.00 C ATOM 415 C HIS A 30 6.380 2.471 -1.465 1.00 0.00 C ATOM 416 O HIS A 30 6.671 1.301 -1.713 1.00 0.00 O ATOM 417 CB HIS A 30 5.307 4.451 -2.556 1.00 0.00 C ATOM 418 CG HIS A 30 5.189 5.270 -3.805 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.949 6.628 -3.802 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.281 4.912 -5.105 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.899 7.066 -5.050 1.00 0.00 C ATOM 422 NE2 HIS A 30 5.098 6.044 -5.857 1.00 0.00 N ATOM 0 H HIS A 30 6.149 2.236 -4.096 1.00 0.00 H new ATOM 0 HA HIS A 30 7.420 4.162 -2.250 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.420 3.825 -2.457 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.323 5.119 -1.695 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.829 7.204 -2.969 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.465 3.917 -5.482 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.725 8.087 -5.355 1.00 0.00 H new ATOM 431 N TYR A 31 5.904 2.866 -0.289 1.00 0.00 N ATOM 432 CA TYR A 31 5.689 1.927 0.807 1.00 0.00 C ATOM 433 C TYR A 31 4.326 2.152 1.453 1.00 0.00 C ATOM 434 O TYR A 31 3.713 3.206 1.280 1.00 0.00 O ATOM 435 CB TYR A 31 6.793 2.071 1.855 1.00 0.00 C ATOM 436 CG TYR A 31 7.992 1.186 1.598 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.778 1.359 0.466 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.339 0.178 2.489 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.874 0.553 0.228 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.434 -0.632 2.259 1.00 0.00 C ATOM 441 CZ TYR A 31 10.198 -0.441 1.127 1.00 0.00 C ATOM 442 OH TYR A 31 11.290 -1.246 0.894 1.00 0.00 O ATOM 0 H TYR A 31 5.659 3.832 -0.070 1.00 0.00 H new ATOM 0 HA TYR A 31 5.717 0.917 0.399 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.119 3.111 1.886 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.383 1.836 2.837 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.528 2.137 -0.240 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.743 0.025 3.376 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.474 0.701 -0.658 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.690 -1.411 2.962 1.00 0.00 H new ATOM 0 HH TYR A 31 11.380 -1.894 1.623 1.00 0.00 H new ATOM 452 N CYS A 32 3.856 1.156 2.197 1.00 0.00 N ATOM 453 CA CYS A 32 2.566 1.248 2.867 1.00 0.00 C ATOM 454 C CYS A 32 2.746 1.526 4.354 1.00 0.00 C ATOM 455 O CYS A 32 3.788 1.222 4.933 1.00 0.00 O ATOM 456 CB CYS A 32 1.775 -0.046 2.672 1.00 0.00 C ATOM 457 SG CYS A 32 -0.027 0.197 2.565 1.00 0.00 S ATOM 0 H CYS A 32 4.350 0.277 2.350 1.00 0.00 H new ATOM 0 HA CYS A 32 2.012 2.076 2.425 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.120 -0.537 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.992 -0.721 3.500 1.00 0.00 H new ATOM 462 N THR A 33 1.720 2.104 4.968 1.00 0.00 N ATOM 463 CA THR A 33 1.759 2.422 6.390 1.00 0.00 C ATOM 464 C THR A 33 0.772 1.556 7.168 1.00 0.00 C ATOM 465 O THR A 33 0.430 1.864 8.310 1.00 0.00 O ATOM 466 CB THR A 33 1.441 3.903 6.613 1.00 0.00 C ATOM 467 OG1 THR A 33 0.044 4.129 6.553 1.00 0.00 O ATOM 468 CG2 THR A 33 2.098 4.818 5.601 1.00 0.00 C ATOM 0 H THR A 33 0.850 2.362 4.502 1.00 0.00 H new ATOM 0 HA THR A 33 2.765 2.215 6.755 1.00 0.00 H new ATOM 0 HB THR A 33 1.838 4.138 7.600 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.140 5.080 6.699 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.830 5.852 5.818 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.181 4.704 5.656 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.756 4.557 4.599 1.00 0.00 H new ATOM 476 N GLY A 34 0.317 0.470 6.543 1.00 0.00 N ATOM 477 CA GLY A 34 -0.627 -0.424 7.194 1.00 0.00 C ATOM 478 C GLY A 34 -1.778 0.314 7.855 1.00 0.00 C ATOM 479 O GLY A 34 -2.097 0.063 9.017 1.00 0.00 O ATOM 0 H GLY A 34 0.586 0.194 5.598 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.025 -1.123 6.458 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.102 -1.015 7.944 1.00 0.00 H new ATOM 483 N ARG A 35 -2.399 1.228 7.115 1.00 0.00 N ATOM 484 CA ARG A 35 -3.516 2.004 7.642 1.00 0.00 C ATOM 485 C ARG A 35 -4.626 2.148 6.606 1.00 0.00 C ATOM 486 O ARG A 35 -5.805 1.973 6.915 1.00 0.00 O ATOM 487 CB ARG A 35 -3.038 3.387 8.089 1.00 0.00 C ATOM 488 CG ARG A 35 -3.788 3.930 9.293 1.00 0.00 C ATOM 489 CD ARG A 35 -3.798 5.450 9.304 1.00 0.00 C ATOM 490 NE ARG A 35 -2.466 6.008 9.081 1.00 0.00 N ATOM 491 CZ ARG A 35 -2.211 7.313 9.010 1.00 0.00 C ATOM 492 NH1 ARG A 35 -3.193 8.196 9.145 1.00 0.00 N ATOM 493 NH2 ARG A 35 -0.971 7.735 8.805 1.00 0.00 N ATOM 0 H ARG A 35 -2.148 1.449 6.151 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.919 1.468 8.502 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.975 3.336 8.326 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.146 4.085 7.259 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.813 3.558 9.283 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.325 3.562 10.208 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.477 5.814 8.533 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.183 5.803 10.260 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.686 5.360 8.973 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.148 7.876 9.304 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.992 9.195 9.090 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.213 7.060 8.702 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.775 8.734 8.750 1.00 0.00 H new ATOM 507 N SER A 36 -4.241 2.469 5.378 1.00 0.00 N ATOM 508 CA SER A 36 -5.203 2.639 4.294 1.00 0.00 C ATOM 509 C SER A 36 -4.646 2.097 2.983 1.00 0.00 C ATOM 510 O SER A 36 -3.447 1.844 2.865 1.00 0.00 O ATOM 511 CB SER A 36 -5.566 4.117 4.135 1.00 0.00 C ATOM 512 OG SER A 36 -6.679 4.459 4.943 1.00 0.00 O ATOM 0 H SER A 36 -3.269 2.617 5.106 1.00 0.00 H new ATOM 0 HA SER A 36 -6.101 2.076 4.546 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.711 4.736 4.407 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.793 4.329 3.090 1.00 0.00 H new ATOM 0 HG SER A 36 -6.890 5.409 4.825 1.00 0.00 H new ATOM 518 N CYS A 37 -5.522 1.919 1.999 1.00 0.00 N ATOM 519 CA CYS A 37 -5.111 1.406 0.698 1.00 0.00 C ATOM 520 C CYS A 37 -4.575 2.521 -0.199 1.00 0.00 C ATOM 521 O CYS A 37 -4.160 2.270 -1.330 1.00 0.00 O ATOM 522 CB CYS A 37 -6.282 0.706 0.015 1.00 0.00 C ATOM 523 SG CYS A 37 -6.653 -0.943 0.694 1.00 0.00 S ATOM 0 H CYS A 37 -6.518 2.122 2.078 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.307 0.689 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.169 1.333 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.065 0.610 -1.049 1.00 0.00 H new ATOM 528 N GLU A 38 -4.584 3.750 0.309 1.00 0.00 N ATOM 529 CA GLU A 38 -4.097 4.893 -0.454 1.00 0.00 C ATOM 530 C GLU A 38 -2.575 4.980 -0.396 1.00 0.00 C ATOM 531 O GLU A 38 -2.017 5.723 0.411 1.00 0.00 O ATOM 532 CB GLU A 38 -4.714 6.188 0.078 1.00 0.00 C ATOM 533 CG GLU A 38 -4.315 7.422 -0.714 1.00 0.00 C ATOM 534 CD GLU A 38 -5.435 8.439 -0.814 1.00 0.00 C ATOM 535 OE1 GLU A 38 -5.135 9.650 -0.865 1.00 0.00 O ATOM 536 OE2 GLU A 38 -6.613 8.023 -0.841 1.00 0.00 O ATOM 0 H GLU A 38 -4.922 3.979 1.244 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.395 4.756 -1.494 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.800 6.095 0.067 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.416 6.322 1.118 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.449 7.887 -0.243 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.011 7.123 -1.717 1.00 0.00 H new ATOM 543 N CYS A 39 -1.909 4.219 -1.260 1.00 0.00 N ATOM 544 CA CYS A 39 -0.451 4.214 -1.309 1.00 0.00 C ATOM 545 C CYS A 39 0.084 5.621 -1.575 1.00 0.00 C ATOM 546 O CYS A 39 -0.441 6.340 -2.425 1.00 0.00 O ATOM 547 CB CYS A 39 0.037 3.250 -2.395 1.00 0.00 C ATOM 548 SG CYS A 39 1.851 3.155 -2.554 1.00 0.00 S ATOM 0 H CYS A 39 -2.356 3.598 -1.935 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.074 3.879 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.350 2.254 -2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.384 3.556 -3.352 1.00 0.00 H new ATOM 553 N PRO A 40 1.137 6.039 -0.847 1.00 0.00 N ATOM 554 CA PRO A 40 1.732 7.370 -1.011 1.00 0.00 C ATOM 555 C PRO A 40 1.970 7.730 -2.474 1.00 0.00 C ATOM 556 O PRO A 40 2.257 6.862 -3.299 1.00 0.00 O ATOM 557 CB PRO A 40 3.061 7.251 -0.266 1.00 0.00 C ATOM 558 CG PRO A 40 2.808 6.229 0.787 1.00 0.00 C ATOM 559 CD PRO A 40 1.828 5.251 0.193 1.00 0.00 C ATOM 0 HA PRO A 40 1.080 8.157 -0.633 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.864 6.942 -0.934 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.358 8.205 0.170 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.733 5.728 1.074 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.402 6.690 1.688 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.334 4.384 -0.231 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.130 4.877 0.943 1.00 0.00 H new ATOM 567 N SER A 41 1.849 9.016 -2.788 1.00 0.00 N ATOM 568 CA SER A 41 2.050 9.492 -4.153 1.00 0.00 C ATOM 569 C SER A 41 3.483 9.978 -4.363 1.00 0.00 C ATOM 570 O SER A 41 3.766 10.705 -5.316 1.00 0.00 O ATOM 571 CB SER A 41 1.067 10.620 -4.471 1.00 0.00 C ATOM 572 OG SER A 41 0.674 11.303 -3.293 1.00 0.00 O ATOM 0 H SER A 41 1.613 9.747 -2.117 1.00 0.00 H new ATOM 0 HA SER A 41 1.869 8.656 -4.829 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.528 11.323 -5.166 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.188 10.211 -4.968 1.00 0.00 H new ATOM 0 HG SER A 41 0.047 12.020 -3.524 1.00 0.00 H new ATOM 578 N TYR A 42 4.384 9.571 -3.474 1.00 0.00 N ATOM 579 CA TYR A 42 5.785 9.964 -3.571 1.00 0.00 C ATOM 580 C TYR A 42 6.698 8.824 -3.120 1.00 0.00 C ATOM 581 O TYR A 42 6.364 8.080 -2.198 1.00 0.00 O ATOM 582 CB TYR A 42 6.048 11.214 -2.728 1.00 0.00 C ATOM 583 CG TYR A 42 5.924 10.980 -1.239 1.00 0.00 C ATOM 584 CD1 TYR A 42 7.039 10.669 -0.471 1.00 0.00 C ATOM 585 CD2 TYR A 42 4.693 11.071 -0.601 1.00 0.00 C ATOM 586 CE1 TYR A 42 6.931 10.454 0.889 1.00 0.00 C ATOM 587 CE2 TYR A 42 4.577 10.858 0.759 1.00 0.00 C ATOM 588 CZ TYR A 42 5.698 10.550 1.500 1.00 0.00 C ATOM 589 OH TYR A 42 5.587 10.337 2.855 1.00 0.00 O ATOM 0 H TYR A 42 4.169 8.970 -2.679 1.00 0.00 H new ATOM 0 HA TYR A 42 6.004 10.191 -4.614 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.049 11.585 -2.946 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.347 11.995 -3.024 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.006 10.594 -0.945 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.812 11.312 -1.178 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.808 10.212 1.471 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.613 10.932 1.239 1.00 0.00 H new ATOM 0 HH TYR A 42 6.436 9.991 3.202 1.00 0.00 H new ATOM 599 N PRO A 43 7.867 8.672 -3.766 1.00 0.00 N ATOM 600 CA PRO A 43 8.824 7.614 -3.424 1.00 0.00 C ATOM 601 C PRO A 43 9.472 7.835 -2.061 1.00 0.00 C ATOM 602 O PRO A 43 9.592 8.968 -1.596 1.00 0.00 O ATOM 603 CB PRO A 43 9.872 7.708 -4.536 1.00 0.00 C ATOM 604 CG PRO A 43 9.792 9.117 -5.009 1.00 0.00 C ATOM 605 CD PRO A 43 8.348 9.514 -4.877 1.00 0.00 C ATOM 0 HA PRO A 43 8.343 6.638 -3.355 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.868 7.471 -4.163 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.658 7.006 -5.342 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.432 9.767 -4.412 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.128 9.202 -6.043 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.241 10.575 -4.653 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.793 9.324 -5.796 1.00 0.00 H new ATOM 613 N GLY A 44 9.888 6.744 -1.427 1.00 0.00 N ATOM 614 CA GLY A 44 10.519 6.838 -0.124 1.00 0.00 C ATOM 615 C GLY A 44 9.581 7.378 0.937 1.00 0.00 C ATOM 616 O GLY A 44 8.960 8.424 0.753 1.00 0.00 O ATOM 0 H GLY A 44 9.799 5.796 -1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.873 5.852 0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.394 7.484 -0.193 1.00 0.00 H new ATOM 620 N ASN A 45 9.477 6.661 2.052 1.00 0.00 N ATOM 621 CA ASN A 45 8.607 7.074 3.147 1.00 0.00 C ATOM 622 C ASN A 45 9.031 8.432 3.697 1.00 0.00 C ATOM 623 O ASN A 45 8.192 9.253 4.067 1.00 0.00 O ATOM 624 CB ASN A 45 8.628 6.029 4.264 1.00 0.00 C ATOM 625 CG ASN A 45 7.280 5.880 4.942 1.00 0.00 C ATOM 626 OD1 ASN A 45 6.573 6.862 5.167 1.00 0.00 O ATOM 627 ND2 ASN A 45 6.917 4.645 5.271 1.00 0.00 N ATOM 0 H ASN A 45 9.984 5.792 2.220 1.00 0.00 H new ATOM 0 HA ASN A 45 7.592 7.161 2.759 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.933 5.067 3.852 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.376 6.309 5.006 1.00 0.00 H new ATOM 0 HD21 ASN A 45 6.020 4.482 5.729 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.535 3.860 5.065 1.00 0.00 H new ATOM 634 N GLY A 46 10.339 8.662 3.747 1.00 0.00 N ATOM 635 CA GLY A 46 10.852 9.921 4.253 1.00 0.00 C ATOM 636 C GLY A 46 10.807 10.000 5.767 1.00 0.00 C ATOM 637 O GLY A 46 10.912 11.122 6.306 1.00 0.00 O ATOM 638 OXT GLY A 46 10.667 8.940 6.412 1.00 0.00 O ATOM 0 H GLY A 46 11.053 7.999 3.446 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.880 10.052 3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.271 10.742 3.832 1.00 0.00 H new TER 642 GLY A 46