USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 302 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 29 SER OG : rot 66:sc= 1.2 USER MOD Set 1.2: A 31 TYR OH : rot 142:sc= 1.14 USER MOD Set 2.1: A 25 THR OG1 : rot 127:sc= -0.86 USER MOD Set 2.2: A 28 SER OG : rot 180:sc=0.000442 USER MOD Single : A 1 ALA N :NH3+ -123:sc= 0.0816 (180deg=0) USER MOD Single : A 2 MET CE :methyl 149:sc= -1.35 (180deg=-3.23!) USER MOD Single : A 5 THR OG1 : rot 150:sc= -0.917 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= 0.0244 (180deg=0.00353) USER MOD Single : A 20 THR OG1 : rot 78:sc= 0.446 USER MOD Single : A 21 THR OG1 : rot -140:sc= -1.45 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.147 X(o=-0.15,f=-0.021) 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 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0016 F(o=-0.55,f=-0.0016) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 19.530 11.906 -6.673 1.00 0.00 N ATOM 2 CA ALA A 1 18.118 12.244 -6.989 1.00 0.00 C ATOM 3 C ALA A 1 17.272 12.299 -5.721 1.00 0.00 C ATOM 4 O ALA A 1 17.721 11.903 -4.646 1.00 0.00 O ATOM 5 CB ALA A 1 17.539 11.230 -7.964 1.00 0.00 C ATOM 0 H1 ALA A 1 20.156 12.653 -7.037 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.646 11.829 -5.642 1.00 0.00 H new ATOM 0 H3 ALA A 1 19.778 10.999 -7.118 1.00 0.00 H new ATOM 0 HA ALA A 1 18.101 13.230 -7.452 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.504 11.489 -8.187 1.00 0.00 H new ATOM 0 HB2 ALA A 1 18.122 11.237 -8.885 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.576 10.236 -7.519 1.00 0.00 H new ATOM 13 N MET A 2 16.046 12.794 -5.855 1.00 0.00 N ATOM 14 CA MET A 2 15.137 12.901 -4.720 1.00 0.00 C ATOM 15 C MET A 2 14.858 11.529 -4.115 1.00 0.00 C ATOM 16 O MET A 2 15.092 10.501 -4.749 1.00 0.00 O ATOM 17 CB MET A 2 13.824 13.558 -5.151 1.00 0.00 C ATOM 18 CG MET A 2 13.919 15.067 -5.302 1.00 0.00 C ATOM 19 SD MET A 2 13.581 15.942 -3.762 1.00 0.00 S ATOM 20 CE MET A 2 15.140 15.736 -2.906 1.00 0.00 C ATOM 0 H MET A 2 15.659 13.127 -6.738 1.00 0.00 H new ATOM 0 HA MET A 2 15.614 13.522 -3.962 1.00 0.00 H new ATOM 0 HB2 MET A 2 13.506 13.126 -6.100 1.00 0.00 H new ATOM 0 HB3 MET A 2 13.052 13.323 -4.418 1.00 0.00 H new ATOM 0 HG2 MET A 2 14.916 15.331 -5.654 1.00 0.00 H new ATOM 0 HG3 MET A 2 13.214 15.397 -6.065 1.00 0.00 H new ATOM 0 HE1 MET A 2 15.319 16.598 -2.263 1.00 0.00 H new ATOM 0 HE2 MET A 2 15.105 14.832 -2.299 1.00 0.00 H new ATOM 0 HE3 MET A 2 15.947 15.653 -3.634 1.00 0.00 H new ATOM 30 N ASP A 3 14.356 11.522 -2.884 1.00 0.00 N ATOM 31 CA ASP A 3 14.045 10.276 -2.193 1.00 0.00 C ATOM 32 C ASP A 3 12.832 9.595 -2.819 1.00 0.00 C ATOM 33 O ASP A 3 11.692 9.872 -2.447 1.00 0.00 O ATOM 34 CB ASP A 3 13.785 10.543 -0.709 1.00 0.00 C ATOM 35 CG ASP A 3 13.583 9.265 0.081 1.00 0.00 C ATOM 36 OD1 ASP A 3 14.592 8.660 0.500 1.00 0.00 O ATOM 37 OD2 ASP A 3 12.415 8.870 0.282 1.00 0.00 O ATOM 0 H ASP A 3 14.156 12.365 -2.345 1.00 0.00 H new ATOM 0 HA ASP A 3 14.903 9.611 -2.291 1.00 0.00 H new ATOM 0 HB2 ASP A 3 14.625 11.097 -0.290 1.00 0.00 H new ATOM 0 HB3 ASP A 3 12.903 11.174 -0.605 1.00 0.00 H new ATOM 42 N CYS A 4 13.086 8.703 -3.771 1.00 0.00 N ATOM 43 CA CYS A 4 12.015 7.982 -4.448 1.00 0.00 C ATOM 44 C CYS A 4 11.202 7.157 -3.456 1.00 0.00 C ATOM 45 O CYS A 4 11.644 6.904 -2.336 1.00 0.00 O ATOM 46 CB CYS A 4 12.592 7.072 -5.534 1.00 0.00 C ATOM 47 SG CYS A 4 11.399 6.619 -6.835 1.00 0.00 S ATOM 0 H CYS A 4 14.024 8.462 -4.091 1.00 0.00 H new ATOM 0 HA CYS A 4 11.354 8.715 -4.911 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.445 7.570 -5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.968 6.161 -5.068 1.00 0.00 H new ATOM 52 N THR A 5 10.012 6.741 -3.876 1.00 0.00 N ATOM 53 CA THR A 5 9.137 5.944 -3.024 1.00 0.00 C ATOM 54 C THR A 5 9.433 4.456 -3.179 1.00 0.00 C ATOM 55 O THR A 5 9.716 3.981 -4.279 1.00 0.00 O ATOM 56 CB THR A 5 7.671 6.222 -3.361 1.00 0.00 C ATOM 57 OG1 THR A 5 6.820 5.313 -2.686 1.00 0.00 O ATOM 58 CG2 THR A 5 7.368 6.122 -4.841 1.00 0.00 C ATOM 0 H THR A 5 9.631 6.942 -4.801 1.00 0.00 H new ATOM 0 HA THR A 5 9.325 6.227 -1.988 1.00 0.00 H new ATOM 0 HB THR A 5 7.490 7.247 -3.038 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.959 5.745 -2.504 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.312 6.330 -5.011 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.973 6.846 -5.386 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.601 5.117 -5.193 1.00 0.00 H new ATOM 66 N THR A 6 9.366 3.726 -2.071 1.00 0.00 N ATOM 67 CA THR A 6 9.627 2.291 -2.084 1.00 0.00 C ATOM 68 C THR A 6 8.783 1.575 -1.036 1.00 0.00 C ATOM 69 O THR A 6 8.335 2.183 -0.064 1.00 0.00 O ATOM 70 CB THR A 6 11.112 2.019 -1.834 1.00 0.00 C ATOM 71 OG1 THR A 6 11.893 3.152 -2.169 1.00 0.00 O ATOM 72 CG2 THR A 6 11.646 0.844 -2.623 1.00 0.00 C ATOM 0 H THR A 6 9.133 4.104 -1.153 1.00 0.00 H new ATOM 0 HA THR A 6 9.355 1.906 -3.067 1.00 0.00 H new ATOM 0 HB THR A 6 11.188 1.787 -0.772 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.839 2.959 -2.001 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.704 0.706 -2.399 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.097 -0.057 -2.350 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.522 1.035 -3.689 1.00 0.00 H new ATOM 80 N GLY A 7 8.568 0.280 -1.240 1.00 0.00 N ATOM 81 CA GLY A 7 7.777 -0.497 -0.304 1.00 0.00 C ATOM 82 C GLY A 7 6.819 -1.447 -1.001 1.00 0.00 C ATOM 83 O GLY A 7 6.917 -1.653 -2.210 1.00 0.00 O ATOM 0 H GLY A 7 8.927 -0.246 -2.037 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.443 -1.068 0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.211 0.179 0.337 1.00 0.00 H new ATOM 87 N PRO A 8 5.874 -2.046 -0.256 1.00 0.00 N ATOM 88 CA PRO A 8 4.899 -2.983 -0.820 1.00 0.00 C ATOM 89 C PRO A 8 3.795 -2.279 -1.604 1.00 0.00 C ATOM 90 O PRO A 8 3.353 -2.766 -2.644 1.00 0.00 O ATOM 91 CB PRO A 8 4.321 -3.668 0.417 1.00 0.00 C ATOM 92 CG PRO A 8 4.439 -2.649 1.497 1.00 0.00 C ATOM 93 CD PRO A 8 5.686 -1.861 1.196 1.00 0.00 C ATOM 0 HA PRO A 8 5.357 -3.667 -1.534 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.283 -3.961 0.260 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.874 -4.574 0.664 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.564 -2.000 1.517 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.506 -3.125 2.475 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.567 -0.809 1.454 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.541 -2.233 1.761 1.00 0.00 H new ATOM 101 N CYS A 9 3.352 -1.133 -1.096 1.00 0.00 N ATOM 102 CA CYS A 9 2.296 -0.366 -1.749 1.00 0.00 C ATOM 103 C CYS A 9 2.871 0.563 -2.816 1.00 0.00 C ATOM 104 O CYS A 9 2.645 1.773 -2.789 1.00 0.00 O ATOM 105 CB CYS A 9 1.513 0.445 -0.714 1.00 0.00 C ATOM 106 SG CYS A 9 -0.281 0.508 -1.023 1.00 0.00 S ATOM 0 H CYS A 9 3.707 -0.715 -0.236 1.00 0.00 H new ATOM 0 HA CYS A 9 1.621 -1.069 -2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.686 0.018 0.274 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.904 1.462 -0.694 1.00 0.00 H new ATOM 111 N CYS A 10 3.614 -0.012 -3.757 1.00 0.00 N ATOM 112 CA CYS A 10 4.219 0.763 -4.835 1.00 0.00 C ATOM 113 C CYS A 10 5.016 -0.138 -5.772 1.00 0.00 C ATOM 114 O CYS A 10 5.669 -1.085 -5.332 1.00 0.00 O ATOM 115 CB CYS A 10 5.127 1.854 -4.264 1.00 0.00 C ATOM 116 SG CYS A 10 6.376 1.240 -3.088 1.00 0.00 S ATOM 0 H CYS A 10 3.812 -1.012 -3.795 1.00 0.00 H new ATOM 0 HA CYS A 10 3.416 1.231 -5.404 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.634 2.357 -5.087 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.510 2.601 -3.765 1.00 0.00 H new ATOM 121 N ARG A 11 4.958 0.162 -7.065 1.00 0.00 N ATOM 122 CA ARG A 11 5.675 -0.621 -8.065 1.00 0.00 C ATOM 123 C ARG A 11 6.767 0.212 -8.728 1.00 0.00 C ATOM 124 O ARG A 11 6.601 1.414 -8.938 1.00 0.00 O ATOM 125 CB ARG A 11 4.704 -1.147 -9.124 1.00 0.00 C ATOM 126 CG ARG A 11 4.108 -2.503 -8.783 1.00 0.00 C ATOM 127 CD ARG A 11 2.830 -2.762 -9.564 1.00 0.00 C ATOM 128 NE ARG A 11 3.071 -3.576 -10.754 1.00 0.00 N ATOM 129 CZ ARG A 11 2.116 -4.233 -11.408 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.856 -4.174 -10.993 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.421 -4.950 -12.481 1.00 0.00 N ATOM 0 H ARG A 11 4.422 0.942 -7.445 1.00 0.00 H new ATOM 0 HA ARG A 11 6.144 -1.466 -7.561 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.896 -0.427 -9.254 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.225 -1.218 -10.079 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.834 -3.286 -9.001 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.899 -2.551 -7.714 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.108 -3.265 -8.921 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.386 -1.811 -9.859 1.00 0.00 H new ATOM 0 HE ARG A 11 4.027 -3.644 -11.104 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.616 -3.623 -10.169 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.128 -4.680 -11.498 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.387 -4.998 -12.805 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.690 -5.454 -12.983 1.00 0.00 H new ATOM 145 N GLN A 12 7.881 -0.435 -9.055 1.00 0.00 N ATOM 146 CA GLN A 12 9.004 0.243 -9.695 1.00 0.00 C ATOM 147 C GLN A 12 9.579 1.327 -8.788 1.00 0.00 C ATOM 148 O GLN A 12 10.590 1.118 -8.118 1.00 0.00 O ATOM 149 CB GLN A 12 8.571 0.848 -11.033 1.00 0.00 C ATOM 150 CG GLN A 12 8.297 -0.189 -12.109 1.00 0.00 C ATOM 151 CD GLN A 12 7.484 0.368 -13.262 1.00 0.00 C ATOM 152 OE1 GLN A 12 7.857 1.369 -13.873 1.00 0.00 O ATOM 153 NE2 GLN A 12 6.365 -0.280 -13.564 1.00 0.00 N ATOM 0 H GLN A 12 8.031 -1.430 -8.887 1.00 0.00 H new ATOM 0 HA GLN A 12 9.783 -0.497 -9.878 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.672 1.445 -10.878 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.348 1.527 -11.384 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.244 -0.572 -12.489 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.766 -1.033 -11.669 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.094 -1.106 -13.030 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.776 0.048 -14.330 1.00 0.00 H new ATOM 162 N CYS A 13 8.928 2.484 -8.772 1.00 0.00 N ATOM 163 CA CYS A 13 9.374 3.601 -7.947 1.00 0.00 C ATOM 164 C CYS A 13 8.282 4.661 -7.831 1.00 0.00 C ATOM 165 O CYS A 13 8.564 5.859 -7.823 1.00 0.00 O ATOM 166 CB CYS A 13 10.643 4.221 -8.535 1.00 0.00 C ATOM 167 SG CYS A 13 11.883 4.700 -7.287 1.00 0.00 S ATOM 0 H CYS A 13 8.089 2.674 -9.321 1.00 0.00 H new ATOM 0 HA CYS A 13 9.593 3.220 -6.950 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.095 3.510 -9.227 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.369 5.101 -9.116 1.00 0.00 H new ATOM 172 N LYS A 14 7.035 4.210 -7.740 1.00 0.00 N ATOM 173 CA LYS A 14 5.901 5.119 -7.623 1.00 0.00 C ATOM 174 C LYS A 14 4.809 4.517 -6.744 1.00 0.00 C ATOM 175 O LYS A 14 4.564 3.311 -6.779 1.00 0.00 O ATOM 176 CB LYS A 14 5.335 5.443 -9.008 1.00 0.00 C ATOM 177 CG LYS A 14 4.623 6.783 -9.075 1.00 0.00 C ATOM 178 CD LYS A 14 3.938 6.983 -10.418 1.00 0.00 C ATOM 179 CE LYS A 14 4.056 8.422 -10.894 1.00 0.00 C ATOM 180 NZ LYS A 14 5.232 8.618 -11.786 1.00 0.00 N ATOM 0 H LYS A 14 6.785 3.221 -7.745 1.00 0.00 H new ATOM 0 HA LYS A 14 6.252 6.039 -7.156 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.148 5.436 -9.734 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.640 4.656 -9.300 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.884 6.844 -8.276 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.341 7.586 -8.908 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.382 6.316 -11.157 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.886 6.711 -10.335 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.147 8.704 -11.425 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.140 9.084 -10.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.276 9.612 -12.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.102 8.373 -11.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.140 8.006 -12.622 1.00 0.00 H new ATOM 194 N LEU A 15 4.157 5.365 -5.956 1.00 0.00 N ATOM 195 CA LEU A 15 3.092 4.917 -5.066 1.00 0.00 C ATOM 196 C LEU A 15 1.955 4.278 -5.857 1.00 0.00 C ATOM 197 O LEU A 15 1.797 4.532 -7.052 1.00 0.00 O ATOM 198 CB LEU A 15 2.558 6.091 -4.243 1.00 0.00 C ATOM 199 CG LEU A 15 1.813 7.159 -5.045 1.00 0.00 C ATOM 200 CD1 LEU A 15 0.335 6.817 -5.145 1.00 0.00 C ATOM 201 CD2 LEU A 15 2.003 8.529 -4.412 1.00 0.00 C ATOM 0 H LEU A 15 4.347 6.366 -5.915 1.00 0.00 H new ATOM 0 HA LEU A 15 3.508 4.169 -4.391 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.889 5.702 -3.476 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.394 6.563 -3.727 1.00 0.00 H new ATOM 0 HG LEU A 15 2.228 7.185 -6.053 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.179 7.588 -5.719 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.217 5.855 -5.643 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.094 6.763 -4.145 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.466 9.277 -4.995 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.615 8.516 -3.394 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.064 8.777 -4.393 1.00 0.00 H new ATOM 213 N LYS A 16 1.166 3.447 -5.184 1.00 0.00 N ATOM 214 CA LYS A 16 0.043 2.771 -5.823 1.00 0.00 C ATOM 215 C LYS A 16 -1.212 3.639 -5.779 1.00 0.00 C ATOM 216 O LYS A 16 -1.295 4.585 -4.995 1.00 0.00 O ATOM 217 CB LYS A 16 -0.226 1.429 -5.142 1.00 0.00 C ATOM 218 CG LYS A 16 0.545 0.270 -5.754 1.00 0.00 C ATOM 219 CD LYS A 16 0.531 -0.949 -4.847 1.00 0.00 C ATOM 220 CE LYS A 16 0.554 -2.240 -5.649 1.00 0.00 C ATOM 221 NZ LYS A 16 0.862 -3.420 -4.794 1.00 0.00 N ATOM 0 H LYS A 16 1.284 3.225 -4.195 1.00 0.00 H new ATOM 0 HA LYS A 16 0.304 2.594 -6.867 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.032 1.509 -4.086 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.293 1.212 -5.194 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.110 0.012 -6.719 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.575 0.575 -5.940 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.393 -0.918 -4.181 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.359 -0.926 -4.218 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.412 -2.384 -6.132 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.298 -2.162 -6.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.167 -4.213 -5.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.623 -3.177 -4.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.011 -3.695 -4.263 1.00 0.00 H new ATOM 235 N PRO A 17 -2.210 3.327 -6.623 1.00 0.00 N ATOM 236 CA PRO A 17 -3.466 4.083 -6.676 1.00 0.00 C ATOM 237 C PRO A 17 -4.320 3.874 -5.431 1.00 0.00 C ATOM 238 O PRO A 17 -4.349 2.783 -4.862 1.00 0.00 O ATOM 239 CB PRO A 17 -4.171 3.516 -7.910 1.00 0.00 C ATOM 240 CG PRO A 17 -3.618 2.142 -8.065 1.00 0.00 C ATOM 241 CD PRO A 17 -2.193 2.213 -7.591 1.00 0.00 C ATOM 0 HA PRO A 17 -3.293 5.158 -6.725 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.252 3.494 -7.773 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.974 4.124 -8.793 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.189 1.423 -7.478 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.668 1.816 -9.104 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.878 1.280 -7.124 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.505 2.406 -8.414 1.00 0.00 H new ATOM 249 N ALA A 18 -5.014 4.927 -5.014 1.00 0.00 N ATOM 250 CA ALA A 18 -5.871 4.860 -3.836 1.00 0.00 C ATOM 251 C ALA A 18 -6.945 3.790 -3.997 1.00 0.00 C ATOM 252 O ALA A 18 -7.885 3.952 -4.775 1.00 0.00 O ATOM 253 CB ALA A 18 -6.509 6.215 -3.571 1.00 0.00 C ATOM 0 H ALA A 18 -5.000 5.837 -5.474 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.251 4.588 -2.982 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.146 6.151 -2.689 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.729 6.958 -3.402 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.110 6.509 -4.432 1.00 0.00 H new ATOM 259 N GLY A 19 -6.798 2.696 -3.257 1.00 0.00 N ATOM 260 CA GLY A 19 -7.763 1.614 -3.333 1.00 0.00 C ATOM 261 C GLY A 19 -7.106 0.248 -3.304 1.00 0.00 C ATOM 262 O GLY A 19 -7.713 -0.730 -2.866 1.00 0.00 O ATOM 0 H GLY A 19 -6.028 2.539 -2.606 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.462 1.695 -2.500 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.345 1.714 -4.249 1.00 0.00 H new ATOM 266 N THR A 20 -5.863 0.180 -3.770 1.00 0.00 N ATOM 267 CA THR A 20 -5.124 -1.076 -3.796 1.00 0.00 C ATOM 268 C THR A 20 -4.980 -1.652 -2.391 1.00 0.00 C ATOM 269 O THR A 20 -5.060 -0.926 -1.400 1.00 0.00 O ATOM 270 CB THR A 20 -3.742 -0.865 -4.417 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.803 0.083 -5.467 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.138 -2.134 -4.979 1.00 0.00 C ATOM 0 H THR A 20 -5.347 0.981 -4.135 1.00 0.00 H new ATOM 0 HA THR A 20 -5.684 -1.786 -4.404 1.00 0.00 H new ATOM 0 HB THR A 20 -3.111 -0.511 -3.602 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.842 0.987 -5.090 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.159 -1.914 -5.404 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.031 -2.870 -4.182 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.789 -2.534 -5.756 1.00 0.00 H new ATOM 280 N THR A 21 -4.767 -2.962 -2.312 1.00 0.00 N ATOM 281 CA THR A 21 -4.612 -3.635 -1.028 1.00 0.00 C ATOM 282 C THR A 21 -3.146 -3.952 -0.753 1.00 0.00 C ATOM 283 O THR A 21 -2.432 -4.444 -1.627 1.00 0.00 O ATOM 284 CB THR A 21 -5.438 -4.922 -1.001 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.540 -5.480 -2.299 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.843 -4.721 -0.476 1.00 0.00 C ATOM 0 H THR A 21 -4.698 -3.578 -3.122 1.00 0.00 H new ATOM 0 HA THR A 21 -4.972 -2.964 -0.248 1.00 0.00 H new ATOM 0 HB THR A 21 -4.907 -5.591 -0.324 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.446 -5.827 -2.436 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.374 -5.673 -0.484 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.799 -4.338 0.544 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.369 -4.007 -1.109 1.00 0.00 H new ATOM 294 N CYS A 22 -2.703 -3.666 0.467 1.00 0.00 N ATOM 295 CA CYS A 22 -1.321 -3.921 0.857 1.00 0.00 C ATOM 296 C CYS A 22 -0.987 -5.404 0.739 1.00 0.00 C ATOM 297 O CYS A 22 -0.278 -5.820 -0.178 1.00 0.00 O ATOM 298 CB CYS A 22 -1.078 -3.444 2.290 1.00 0.00 C ATOM 299 SG CYS A 22 -1.150 -1.635 2.495 1.00 0.00 S ATOM 0 H CYS A 22 -3.280 -3.258 1.202 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.670 -3.366 0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.819 -3.903 2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.100 -3.797 2.618 1.00 0.00 H new ATOM 304 N TRP A 23 -1.502 -6.198 1.672 1.00 0.00 N ATOM 305 CA TRP A 23 -1.258 -7.636 1.673 1.00 0.00 C ATOM 306 C TRP A 23 -2.571 -8.410 1.617 1.00 0.00 C ATOM 307 O TRP A 23 -3.403 -8.306 2.519 1.00 0.00 O ATOM 308 CB TRP A 23 -0.467 -8.040 2.918 1.00 0.00 C ATOM 309 CG TRP A 23 0.041 -9.448 2.868 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.413 -10.146 1.756 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.232 -10.331 3.980 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.824 -11.409 2.108 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.722 -11.547 3.467 1.00 0.00 C ATOM 314 CE3 TRP A 23 0.037 -10.211 5.359 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.020 -12.634 4.285 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.332 -11.291 6.170 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.819 -12.488 5.631 1.00 0.00 C ATOM 0 H TRP A 23 -2.091 -5.870 2.437 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.674 -7.881 0.786 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.377 -7.361 3.040 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.101 -7.921 3.797 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.388 -9.762 0.747 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.152 -12.127 1.462 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.337 -9.291 5.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.396 -13.559 3.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.184 -11.210 7.237 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.041 -13.313 6.291 1.00 0.00 H new ATOM 328 N ARG A 24 -2.751 -9.185 0.553 1.00 0.00 N ATOM 329 CA ARG A 24 -3.963 -9.977 0.380 1.00 0.00 C ATOM 330 C ARG A 24 -3.710 -11.441 0.722 1.00 0.00 C ATOM 331 O ARG A 24 -2.965 -12.132 0.027 1.00 0.00 O ATOM 332 CB ARG A 24 -4.474 -9.858 -1.057 1.00 0.00 C ATOM 333 CG ARG A 24 -4.478 -8.433 -1.585 1.00 0.00 C ATOM 334 CD ARG A 24 -5.248 -8.324 -2.891 1.00 0.00 C ATOM 335 NE ARG A 24 -4.619 -7.391 -3.822 1.00 0.00 N ATOM 336 CZ ARG A 24 -5.107 -7.104 -5.027 1.00 0.00 C ATOM 337 NH1 ARG A 24 -6.228 -7.674 -5.450 1.00 0.00 N ATOM 338 NH2 ARG A 24 -4.471 -6.243 -5.811 1.00 0.00 N ATOM 0 H ARG A 24 -2.073 -9.282 -0.203 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.720 -9.589 1.061 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.854 -10.476 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.486 -10.258 -1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.923 -7.770 -0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.452 -8.098 -1.737 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.316 -9.308 -3.355 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.267 -7.998 -2.684 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.755 -6.932 -3.532 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.721 -8.336 -4.851 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.597 -7.450 -6.374 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.609 -5.802 -5.490 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.844 -6.022 -6.734 1.00 0.00 H new ATOM 352 N THR A 25 -4.335 -11.909 1.798 1.00 0.00 N ATOM 353 CA THR A 25 -4.178 -13.292 2.232 1.00 0.00 C ATOM 354 C THR A 25 -5.531 -13.918 2.555 1.00 0.00 C ATOM 355 O THR A 25 -5.636 -14.774 3.434 1.00 0.00 O ATOM 356 CB THR A 25 -3.264 -13.363 3.456 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.424 -12.214 4.269 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.797 -13.475 3.103 1.00 0.00 C ATOM 0 H THR A 25 -4.955 -11.351 2.385 1.00 0.00 H new ATOM 0 HA THR A 25 -3.724 -13.854 1.416 1.00 0.00 H new ATOM 0 HB THR A 25 -3.563 -14.267 3.987 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.613 -12.489 5.190 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.205 -13.521 4.017 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.632 -14.380 2.518 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.496 -12.605 2.519 1.00 0.00 H new ATOM 366 N SER A 26 -6.563 -13.486 1.839 1.00 0.00 N ATOM 367 CA SER A 26 -7.910 -14.005 2.050 1.00 0.00 C ATOM 368 C SER A 26 -8.384 -13.727 3.473 1.00 0.00 C ATOM 369 O SER A 26 -9.143 -14.507 4.048 1.00 0.00 O ATOM 370 CB SER A 26 -7.949 -15.508 1.771 1.00 0.00 C ATOM 371 OG SER A 26 -7.786 -15.776 0.389 1.00 0.00 O ATOM 0 H SER A 26 -6.493 -12.778 1.108 1.00 0.00 H new ATOM 0 HA SER A 26 -8.581 -13.497 1.358 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.161 -16.006 2.336 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.898 -15.920 2.115 1.00 0.00 H new ATOM 0 HG SER A 26 -7.813 -16.744 0.238 1.00 0.00 H new ATOM 377 N VAL A 27 -7.931 -12.611 4.035 1.00 0.00 N ATOM 378 CA VAL A 27 -8.308 -12.230 5.390 1.00 0.00 C ATOM 379 C VAL A 27 -7.682 -10.896 5.781 1.00 0.00 C ATOM 380 O VAL A 27 -8.312 -10.072 6.444 1.00 0.00 O ATOM 381 CB VAL A 27 -7.891 -13.306 6.413 1.00 0.00 C ATOM 382 CG1 VAL A 27 -6.380 -13.489 6.415 1.00 0.00 C ATOM 383 CG2 VAL A 27 -8.394 -12.947 7.804 1.00 0.00 C ATOM 0 H VAL A 27 -7.302 -11.955 3.572 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.394 -12.133 5.402 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.347 -14.252 6.120 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.107 -14.252 7.144 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.050 -13.799 5.424 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.900 -12.547 6.679 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.090 -13.718 8.511 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.972 -11.989 8.108 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.482 -12.876 7.791 1.00 0.00 H new ATOM 387 N SER A 28 -6.438 -10.690 5.364 1.00 0.00 N ATOM 388 CA SER A 28 -5.723 -9.456 5.668 1.00 0.00 C ATOM 389 C SER A 28 -5.992 -8.395 4.606 1.00 0.00 C ATOM 390 O SER A 28 -6.226 -8.714 3.440 1.00 0.00 O ATOM 391 CB SER A 28 -4.221 -9.724 5.769 1.00 0.00 C ATOM 392 OG SER A 28 -3.942 -10.704 6.754 1.00 0.00 O ATOM 0 H SER A 28 -5.903 -11.362 4.814 1.00 0.00 H new ATOM 0 HA SER A 28 -6.084 -9.084 6.627 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.842 -10.057 4.803 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.699 -8.799 6.014 1.00 0.00 H new ATOM 0 HG SER A 28 -2.975 -10.858 6.797 1.00 0.00 H new ATOM 398 N SER A 29 -5.958 -7.132 5.017 1.00 0.00 N ATOM 399 CA SER A 29 -6.198 -6.023 4.101 1.00 0.00 C ATOM 400 C SER A 29 -6.017 -4.684 4.809 1.00 0.00 C ATOM 401 O SER A 29 -6.824 -4.305 5.658 1.00 0.00 O ATOM 402 CB SER A 29 -7.607 -6.116 3.513 1.00 0.00 C ATOM 403 OG SER A 29 -8.573 -5.617 4.422 1.00 0.00 O ATOM 0 H SER A 29 -5.767 -6.851 5.979 1.00 0.00 H new ATOM 0 HA SER A 29 -5.470 -6.088 3.293 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.654 -5.552 2.582 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.835 -7.154 3.269 1.00 0.00 H new ATOM 0 HG SER A 29 -8.441 -4.654 4.544 1.00 0.00 H new ATOM 409 N HIS A 30 -4.953 -3.972 4.453 1.00 0.00 N ATOM 410 CA HIS A 30 -4.665 -2.674 5.054 1.00 0.00 C ATOM 411 C HIS A 30 -5.113 -1.539 4.138 1.00 0.00 C ATOM 412 O HIS A 30 -5.513 -0.473 4.605 1.00 0.00 O ATOM 413 CB HIS A 30 -3.170 -2.546 5.351 1.00 0.00 C ATOM 414 CG HIS A 30 -2.775 -3.103 6.683 1.00 0.00 C ATOM 415 ND1 HIS A 30 -1.515 -2.945 7.222 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.482 -3.820 7.589 1.00 0.00 C ATOM 417 CE1 HIS A 30 -1.464 -3.541 8.400 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.644 -4.079 8.646 1.00 0.00 N ATOM 0 H HIS A 30 -4.276 -4.271 3.752 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.221 -2.603 5.989 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.608 -3.059 4.571 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.888 -1.494 5.308 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.512 -4.130 7.497 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.603 -3.581 9.051 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.893 -4.602 9.485 1.00 0.00 H new ATOM 427 N TYR A 31 -5.043 -1.777 2.832 1.00 0.00 N ATOM 428 CA TYR A 31 -5.441 -0.774 1.851 1.00 0.00 C ATOM 429 C TYR A 31 -4.579 0.478 1.972 1.00 0.00 C ATOM 430 O TYR A 31 -4.027 0.764 3.034 1.00 0.00 O ATOM 431 CB TYR A 31 -6.916 -0.411 2.030 1.00 0.00 C ATOM 432 CG TYR A 31 -7.819 -1.612 2.202 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.165 -2.406 1.116 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.326 -1.950 3.451 1.00 0.00 C ATOM 435 CE1 TYR A 31 -8.991 -3.504 1.270 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.151 -3.046 3.612 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.481 -3.820 2.519 1.00 0.00 C ATOM 438 OH TYR A 31 -10.302 -4.912 2.676 1.00 0.00 O ATOM 0 H TYR A 31 -4.715 -2.655 2.429 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.297 -1.198 0.857 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.019 0.238 2.900 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.248 0.162 1.164 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.783 -2.162 0.136 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.071 -1.346 4.309 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.251 -4.111 0.416 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.536 -3.296 4.590 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.091 -5.361 3.521 1.00 0.00 H new ATOM 448 N CYS A 32 -4.468 1.222 0.876 1.00 0.00 N ATOM 449 CA CYS A 32 -3.673 2.445 0.858 1.00 0.00 C ATOM 450 C CYS A 32 -4.547 3.657 0.549 1.00 0.00 C ATOM 451 O CYS A 32 -5.540 3.551 -0.171 1.00 0.00 O ATOM 452 CB CYS A 32 -2.551 2.334 -0.175 1.00 0.00 C ATOM 453 SG CYS A 32 -0.993 1.661 0.489 1.00 0.00 S ATOM 0 H CYS A 32 -4.919 0.999 -0.012 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.234 2.578 1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.888 1.700 -0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.358 3.322 -0.594 1.00 0.00 H new ATOM 458 N THR A 33 -4.170 4.807 1.097 1.00 0.00 N ATOM 459 CA THR A 33 -4.919 6.039 0.879 1.00 0.00 C ATOM 460 C THR A 33 -4.614 6.625 -0.496 1.00 0.00 C ATOM 461 O THR A 33 -5.466 7.268 -1.111 1.00 0.00 O ATOM 462 CB THR A 33 -4.587 7.062 1.967 1.00 0.00 C ATOM 463 OG1 THR A 33 -5.281 8.276 1.742 1.00 0.00 O ATOM 464 CG2 THR A 33 -3.111 7.386 2.053 1.00 0.00 C ATOM 0 H THR A 33 -3.350 4.912 1.695 1.00 0.00 H new ATOM 0 HA THR A 33 -5.982 5.802 0.925 1.00 0.00 H new ATOM 0 HB THR A 33 -4.896 6.598 2.904 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.057 8.917 2.449 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.944 8.117 2.844 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.551 6.477 2.275 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.773 7.797 1.102 1.00 0.00 H new ATOM 472 N GLY A 34 -3.395 6.399 -0.973 1.00 0.00 N ATOM 473 CA GLY A 34 -2.999 6.912 -2.272 1.00 0.00 C ATOM 474 C GLY A 34 -2.127 8.147 -2.168 1.00 0.00 C ATOM 475 O GLY A 34 -2.107 8.979 -3.074 1.00 0.00 O ATOM 0 H GLY A 34 -2.674 5.870 -0.483 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.461 6.136 -2.817 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.891 7.149 -2.853 1.00 0.00 H new ATOM 479 N ARG A 35 -1.403 8.267 -1.059 1.00 0.00 N ATOM 480 CA ARG A 35 -0.524 9.410 -0.839 1.00 0.00 C ATOM 481 C ARG A 35 0.940 8.984 -0.869 1.00 0.00 C ATOM 482 O ARG A 35 1.808 9.740 -1.306 1.00 0.00 O ATOM 483 CB ARG A 35 -0.846 10.078 0.499 1.00 0.00 C ATOM 484 CG ARG A 35 -0.686 11.589 0.478 1.00 0.00 C ATOM 485 CD ARG A 35 -0.357 12.133 1.859 1.00 0.00 C ATOM 486 NE ARG A 35 0.581 13.252 1.798 1.00 0.00 N ATOM 487 CZ ARG A 35 0.898 14.011 2.844 1.00 0.00 C ATOM 488 NH1 ARG A 35 0.356 13.776 4.033 1.00 0.00 N ATOM 489 NH2 ARG A 35 1.760 15.009 2.701 1.00 0.00 N ATOM 0 H ARG A 35 -1.408 7.587 -0.299 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.692 10.126 -1.644 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.870 9.833 0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.196 9.663 1.269 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.105 11.863 -0.220 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.605 12.048 0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.275 12.456 2.349 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.068 11.337 2.470 1.00 0.00 H new ATOM 0 HE ARG A 35 1.018 13.464 0.901 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.308 13.010 4.149 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.603 14.361 4.831 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.179 15.194 1.790 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.004 15.591 3.502 1.00 0.00 H new ATOM 503 N SER A 36 1.207 7.769 -0.401 1.00 0.00 N ATOM 504 CA SER A 36 2.567 7.243 -0.373 1.00 0.00 C ATOM 505 C SER A 36 2.561 5.718 -0.394 1.00 0.00 C ATOM 506 O SER A 36 1.508 5.089 -0.288 1.00 0.00 O ATOM 507 CB SER A 36 3.305 7.744 0.869 1.00 0.00 C ATOM 508 OG SER A 36 2.733 7.213 2.052 1.00 0.00 O ATOM 0 H SER A 36 0.500 7.131 -0.036 1.00 0.00 H new ATOM 0 HA SER A 36 3.085 7.599 -1.263 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.356 7.460 0.810 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.270 8.833 0.902 1.00 0.00 H new ATOM 0 HG SER A 36 3.224 7.547 2.831 1.00 0.00 H new ATOM 514 N CYS A 37 3.744 5.129 -0.533 1.00 0.00 N ATOM 515 CA CYS A 37 3.877 3.677 -0.568 1.00 0.00 C ATOM 516 C CYS A 37 3.724 3.081 0.829 1.00 0.00 C ATOM 517 O CYS A 37 3.272 1.947 0.984 1.00 0.00 O ATOM 518 CB CYS A 37 5.231 3.282 -1.158 1.00 0.00 C ATOM 519 SG CYS A 37 5.494 1.483 -1.276 1.00 0.00 S ATOM 0 H CYS A 37 4.625 5.635 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 37 3.083 3.280 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.323 3.718 -2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.022 3.715 -0.546 1.00 0.00 H new ATOM 524 N GLU A 38 4.105 3.853 1.842 1.00 0.00 N ATOM 525 CA GLU A 38 4.011 3.400 3.226 1.00 0.00 C ATOM 526 C GLU A 38 2.572 3.040 3.585 1.00 0.00 C ATOM 527 O GLU A 38 1.714 3.914 3.702 1.00 0.00 O ATOM 528 CB GLU A 38 4.529 4.482 4.174 1.00 0.00 C ATOM 529 CG GLU A 38 5.948 4.932 3.867 1.00 0.00 C ATOM 530 CD GLU A 38 6.232 6.340 4.354 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.096 7.285 3.549 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.590 6.496 5.540 1.00 0.00 O ATOM 0 H GLU A 38 4.481 4.794 1.731 1.00 0.00 H new ATOM 0 HA GLU A 38 4.627 2.507 3.332 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.865 5.345 4.125 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.489 4.107 5.197 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.652 4.242 4.331 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.116 4.883 2.791 1.00 0.00 H new ATOM 539 N CYS A 39 2.317 1.747 3.758 1.00 0.00 N ATOM 540 CA CYS A 39 0.983 1.270 4.103 1.00 0.00 C ATOM 541 C CYS A 39 0.523 1.859 5.435 1.00 0.00 C ATOM 542 O CYS A 39 1.338 2.140 6.314 1.00 0.00 O ATOM 543 CB CYS A 39 0.968 -0.258 4.175 1.00 0.00 C ATOM 544 SG CYS A 39 0.801 -1.077 2.556 1.00 0.00 S ATOM 0 H CYS A 39 3.017 1.011 3.665 1.00 0.00 H new ATOM 0 HA CYS A 39 0.294 1.596 3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.889 -0.598 4.649 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.145 -0.573 4.816 1.00 0.00 H new ATOM 549 N PRO A 40 -0.797 2.052 5.602 1.00 0.00 N ATOM 550 CA PRO A 40 -1.364 2.609 6.834 1.00 0.00 C ATOM 551 C PRO A 40 -1.267 1.638 8.006 1.00 0.00 C ATOM 552 O PRO A 40 -0.800 0.510 7.853 1.00 0.00 O ATOM 553 CB PRO A 40 -2.828 2.863 6.470 1.00 0.00 C ATOM 554 CG PRO A 40 -3.119 1.892 5.378 1.00 0.00 C ATOM 555 CD PRO A 40 -1.839 1.742 4.604 1.00 0.00 C ATOM 0 HA PRO A 40 -0.832 3.503 7.159 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.483 2.704 7.327 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.981 3.890 6.138 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.444 0.934 5.784 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.922 2.255 4.737 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.726 0.734 4.205 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.800 2.426 3.756 1.00 0.00 H new ATOM 563 N SER A 41 -1.711 2.085 9.176 1.00 0.00 N ATOM 564 CA SER A 41 -1.674 1.256 10.376 1.00 0.00 C ATOM 565 C SER A 41 -3.055 1.166 11.017 1.00 0.00 C ATOM 566 O SER A 41 -3.180 1.124 12.241 1.00 0.00 O ATOM 567 CB SER A 41 -0.668 1.819 11.380 1.00 0.00 C ATOM 568 OG SER A 41 0.657 1.722 10.885 1.00 0.00 O ATOM 0 H SER A 41 -2.101 3.017 9.319 1.00 0.00 H new ATOM 0 HA SER A 41 -1.362 0.253 10.085 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.905 2.862 11.591 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.748 1.277 12.322 1.00 0.00 H new ATOM 0 HG SER A 41 1.281 2.090 11.545 1.00 0.00 H new ATOM 574 N TYR A 42 -4.089 1.139 10.183 1.00 0.00 N ATOM 575 CA TYR A 42 -5.461 1.054 10.669 1.00 0.00 C ATOM 576 C TYR A 42 -6.413 0.648 9.546 1.00 0.00 C ATOM 577 O TYR A 42 -6.988 1.500 8.870 1.00 0.00 O ATOM 578 CB TYR A 42 -5.898 2.395 11.262 1.00 0.00 C ATOM 579 CG TYR A 42 -6.776 2.259 12.486 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.222 2.027 13.739 1.00 0.00 C ATOM 581 CD2 TYR A 42 -8.157 2.362 12.388 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.021 1.902 14.860 1.00 0.00 C ATOM 583 CE2 TYR A 42 -8.963 2.238 13.504 1.00 0.00 C ATOM 584 CZ TYR A 42 -8.390 2.008 14.737 1.00 0.00 C ATOM 585 OH TYR A 42 -9.189 1.885 15.850 1.00 0.00 O ATOM 0 H TYR A 42 -4.003 1.175 9.167 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.498 0.291 11.446 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.012 2.973 11.523 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.435 2.961 10.501 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.150 1.943 13.839 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.609 2.542 11.424 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -6.575 1.722 15.827 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.036 2.321 13.411 1.00 0.00 H new ATOM 0 HH TYR A 42 -10.129 1.986 15.591 1.00 0.00 H new ATOM 595 N PRO A 43 -6.591 -0.668 9.332 1.00 0.00 N ATOM 596 CA PRO A 43 -7.479 -1.184 8.285 1.00 0.00 C ATOM 597 C PRO A 43 -8.950 -0.927 8.593 1.00 0.00 C ATOM 598 O PRO A 43 -9.775 -0.822 7.687 1.00 0.00 O ATOM 599 CB PRO A 43 -7.188 -2.686 8.279 1.00 0.00 C ATOM 600 CG PRO A 43 -6.689 -2.981 9.651 1.00 0.00 C ATOM 601 CD PRO A 43 -5.944 -1.752 10.094 1.00 0.00 C ATOM 0 HA PRO A 43 -7.301 -0.699 7.325 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.085 -3.262 8.052 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.445 -2.942 7.524 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.515 -3.202 10.327 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.036 -3.854 9.649 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.031 -1.595 11.169 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.880 -1.823 9.867 1.00 0.00 H new ATOM 609 N GLY A 44 -9.271 -0.828 9.879 1.00 0.00 N ATOM 610 CA GLY A 44 -10.642 -0.584 10.284 1.00 0.00 C ATOM 611 C GLY A 44 -11.537 -1.786 10.056 1.00 0.00 C ATOM 612 O GLY A 44 -11.071 -2.926 10.065 1.00 0.00 O ATOM 0 H GLY A 44 -8.606 -0.912 10.647 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.663 -0.314 11.340 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -11.035 0.268 9.730 1.00 0.00 H new ATOM 616 N ASN A 45 -12.825 -1.532 9.851 1.00 0.00 N ATOM 617 CA ASN A 45 -13.788 -2.603 9.619 1.00 0.00 C ATOM 618 C ASN A 45 -14.171 -2.681 8.145 1.00 0.00 C ATOM 619 O ASN A 45 -13.629 -1.953 7.313 1.00 0.00 O ATOM 620 CB ASN A 45 -15.039 -2.386 10.472 1.00 0.00 C ATOM 621 CG ASN A 45 -15.744 -1.084 10.145 1.00 0.00 C ATOM 622 OD1 ASN A 45 -15.256 0.013 10.714 1.00 0.00 O flip ATOM 623 ND2 ASN A 45 -16.715 -1.063 9.388 1.00 0.00 N flip ATOM 0 H ASN A 45 -13.226 -0.594 9.841 1.00 0.00 H new ATOM 0 HA ASN A 45 -13.321 -3.545 9.905 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -15.728 -3.217 10.320 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -14.762 -2.391 11.526 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -17.057 -1.930 8.973 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -17.178 -0.179 9.176 1.00 0.00 H new ATOM 630 N GLY A 46 -15.109 -3.568 7.828 1.00 0.00 N ATOM 631 CA GLY A 46 -15.548 -3.724 6.454 1.00 0.00 C ATOM 632 C GLY A 46 -17.054 -3.848 6.337 1.00 0.00 C ATOM 633 O GLY A 46 -17.737 -2.802 6.326 1.00 0.00 O ATOM 634 OXT GLY A 46 -17.552 -4.991 6.256 1.00 0.00 O ATOM 0 H GLY A 46 -15.573 -4.181 8.498 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.210 -2.869 5.869 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -15.079 -4.609 6.024 1.00 0.00 H new TER 638 GLY A 46