USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 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 -115:sc= 1.34 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -2.71! C(o=-1.4!,f=-6.8!) 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 -170:sc= 0.172 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -138:sc= -0.0908 (180deg=-0.893) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 102:sc= 0.176 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.153 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0356 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc=-0.00882 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0534 USER MOD Single : A 36 SER OG : rot 41:sc= 0.765 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 : amide:sc= -0.0283 K(o=-0.028,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.276 -2.942 3.865 1.00 0.00 N ATOM 2 CA ALA A 1 -20.356 -3.377 5.283 1.00 0.00 C ATOM 3 C ALA A 1 -19.157 -4.242 5.658 1.00 0.00 C ATOM 4 O ALA A 1 -18.247 -3.790 6.353 1.00 0.00 O ATOM 5 CB ALA A 1 -21.651 -4.137 5.530 1.00 0.00 C ATOM 0 H1 ALA A 1 -21.103 -2.355 3.635 1.00 0.00 H new ATOM 0 H2 ALA A 1 -19.408 -2.389 3.720 1.00 0.00 H new ATOM 0 H3 ALA A 1 -20.261 -3.778 3.246 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.343 -2.487 5.912 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -21.696 -4.450 6.573 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -22.500 -3.491 5.308 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -21.686 -5.016 4.886 1.00 0.00 H new ATOM 13 N MET A 2 -19.163 -5.487 5.194 1.00 0.00 N ATOM 14 CA MET A 2 -18.076 -6.415 5.480 1.00 0.00 C ATOM 15 C MET A 2 -17.094 -6.480 4.314 1.00 0.00 C ATOM 16 O MET A 2 -16.543 -7.539 4.012 1.00 0.00 O ATOM 17 CB MET A 2 -18.631 -7.810 5.773 1.00 0.00 C ATOM 18 CG MET A 2 -19.825 -7.804 6.714 1.00 0.00 C ATOM 19 SD MET A 2 -20.715 -9.373 6.717 1.00 0.00 S ATOM 20 CE MET A 2 -22.219 -8.910 5.862 1.00 0.00 C ATOM 0 H MET A 2 -19.909 -5.877 4.618 1.00 0.00 H new ATOM 0 HA MET A 2 -17.544 -6.051 6.359 1.00 0.00 H new ATOM 0 HB2 MET A 2 -18.921 -8.281 4.834 1.00 0.00 H new ATOM 0 HB3 MET A 2 -17.841 -8.423 6.206 1.00 0.00 H new ATOM 0 HG2 MET A 2 -19.485 -7.582 7.725 1.00 0.00 H new ATOM 0 HG3 MET A 2 -20.507 -7.004 6.424 1.00 0.00 H new ATOM 0 HE1 MET A 2 -22.875 -9.777 5.784 1.00 0.00 H new ATOM 0 HE2 MET A 2 -22.725 -8.121 6.418 1.00 0.00 H new ATOM 0 HE3 MET A 2 -21.973 -8.550 4.863 1.00 0.00 H new ATOM 30 N ASP A 3 -16.881 -5.342 3.663 1.00 0.00 N ATOM 31 CA ASP A 3 -15.966 -5.270 2.529 1.00 0.00 C ATOM 32 C ASP A 3 -14.517 -5.382 2.992 1.00 0.00 C ATOM 33 O ASP A 3 -14.173 -4.961 4.097 1.00 0.00 O ATOM 34 CB ASP A 3 -16.170 -3.960 1.765 1.00 0.00 C ATOM 35 CG ASP A 3 -15.689 -4.047 0.330 1.00 0.00 C ATOM 36 OD1 ASP A 3 -14.729 -3.328 -0.019 1.00 0.00 O ATOM 37 OD2 ASP A 3 -16.271 -4.836 -0.444 1.00 0.00 O ATOM 0 H ASP A 3 -17.329 -4.457 3.901 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.182 -6.107 1.865 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.228 -3.697 1.775 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.637 -3.158 2.276 1.00 0.00 H new ATOM 42 N CYS A 4 -13.672 -5.951 2.140 1.00 0.00 N ATOM 43 CA CYS A 4 -12.259 -6.119 2.461 1.00 0.00 C ATOM 44 C CYS A 4 -11.430 -4.978 1.881 1.00 0.00 C ATOM 45 O CYS A 4 -11.759 -4.430 0.829 1.00 0.00 O ATOM 46 CB CYS A 4 -11.746 -7.456 1.923 1.00 0.00 C ATOM 47 SG CYS A 4 -12.027 -8.867 3.040 1.00 0.00 S ATOM 0 H CYS A 4 -13.941 -6.304 1.221 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.157 -6.107 3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.230 -7.661 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.677 -7.370 1.726 1.00 0.00 H new ATOM 52 N THR A 5 -10.350 -4.627 2.572 1.00 0.00 N ATOM 53 CA THR A 5 -9.470 -3.555 2.123 1.00 0.00 C ATOM 54 C THR A 5 -8.897 -3.871 0.745 1.00 0.00 C ATOM 55 O THR A 5 -8.294 -4.924 0.539 1.00 0.00 O ATOM 56 CB THR A 5 -8.334 -3.342 3.129 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.411 -4.284 4.184 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.336 -1.961 3.748 1.00 0.00 C ATOM 0 H THR A 5 -10.064 -5.070 3.445 1.00 0.00 H new ATOM 0 HA THR A 5 -10.056 -2.638 2.053 1.00 0.00 H new ATOM 0 HB THR A 5 -7.415 -3.467 2.556 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.780 -4.036 4.891 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.507 -1.876 4.451 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.226 -1.211 2.965 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.276 -1.800 4.275 1.00 0.00 H new ATOM 66 N THR A 6 -9.093 -2.955 -0.197 1.00 0.00 N ATOM 67 CA THR A 6 -8.597 -3.140 -1.556 1.00 0.00 C ATOM 68 C THR A 6 -7.895 -1.883 -2.057 1.00 0.00 C ATOM 69 O THR A 6 -8.196 -0.774 -1.616 1.00 0.00 O ATOM 70 CB THR A 6 -9.747 -3.506 -2.495 1.00 0.00 C ATOM 71 OG1 THR A 6 -10.961 -2.926 -2.052 1.00 0.00 O ATOM 72 CG2 THR A 6 -9.969 -4.999 -2.616 1.00 0.00 C ATOM 0 H THR A 6 -9.591 -2.078 -0.045 1.00 0.00 H new ATOM 0 HA THR A 6 -7.874 -3.955 -1.543 1.00 0.00 H new ATOM 0 HB THR A 6 -9.457 -3.117 -3.471 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.684 -3.171 -2.667 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.799 -5.189 -3.297 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.066 -5.471 -3.004 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.202 -5.413 -1.635 1.00 0.00 H new ATOM 80 N GLY A 7 -6.958 -2.065 -2.981 1.00 0.00 N ATOM 81 CA GLY A 7 -6.226 -0.939 -3.528 1.00 0.00 C ATOM 82 C GLY A 7 -4.824 -1.318 -3.966 1.00 0.00 C ATOM 83 O GLY A 7 -4.555 -2.485 -4.249 1.00 0.00 O ATOM 0 H GLY A 7 -6.692 -2.974 -3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.772 -0.533 -4.379 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.169 -0.148 -2.780 1.00 0.00 H new ATOM 87 N PRO A 8 -3.900 -0.345 -4.034 1.00 0.00 N ATOM 88 CA PRO A 8 -2.518 -0.591 -4.442 1.00 0.00 C ATOM 89 C PRO A 8 -1.704 -1.271 -3.344 1.00 0.00 C ATOM 90 O PRO A 8 -0.713 -1.946 -3.620 1.00 0.00 O ATOM 91 CB PRO A 8 -1.957 0.813 -4.733 1.00 0.00 C ATOM 92 CG PRO A 8 -3.105 1.762 -4.576 1.00 0.00 C ATOM 93 CD PRO A 8 -4.123 1.069 -3.719 1.00 0.00 C ATOM 0 HA PRO A 8 -2.467 -1.263 -5.299 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.150 1.061 -4.043 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.543 0.866 -5.740 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.777 2.692 -4.112 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.528 2.021 -5.546 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.970 1.277 -2.660 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.138 1.383 -3.962 1.00 0.00 H new ATOM 101 N CYS A 9 -2.129 -1.087 -2.097 1.00 0.00 N ATOM 102 CA CYS A 9 -1.437 -1.680 -0.957 1.00 0.00 C ATOM 103 C CYS A 9 -2.247 -2.825 -0.353 1.00 0.00 C ATOM 104 O CYS A 9 -1.693 -3.713 0.295 1.00 0.00 O ATOM 105 CB CYS A 9 -1.167 -0.618 0.110 1.00 0.00 C ATOM 106 SG CYS A 9 -0.133 -1.199 1.493 1.00 0.00 S ATOM 0 H CYS A 9 -2.949 -0.532 -1.851 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.489 -2.082 -1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.681 0.237 -0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.120 -0.266 0.506 1.00 0.00 H new ATOM 111 N CYS A 10 -3.559 -2.798 -0.566 1.00 0.00 N ATOM 112 CA CYS A 10 -4.436 -3.836 -0.037 1.00 0.00 C ATOM 113 C CYS A 10 -4.725 -4.897 -1.094 1.00 0.00 C ATOM 114 O CYS A 10 -5.252 -4.595 -2.165 1.00 0.00 O ATOM 115 CB CYS A 10 -5.747 -3.224 0.458 1.00 0.00 C ATOM 116 SG CYS A 10 -5.528 -1.835 1.617 1.00 0.00 S ATOM 0 H CYS A 10 -4.037 -2.071 -1.099 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.926 -4.312 0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.322 -2.879 -0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.337 -4.000 0.945 1.00 0.00 H new ATOM 121 N ARG A 11 -4.378 -6.141 -0.783 1.00 0.00 N ATOM 122 CA ARG A 11 -4.601 -7.251 -1.704 1.00 0.00 C ATOM 123 C ARG A 11 -4.783 -8.565 -0.947 1.00 0.00 C ATOM 124 O ARG A 11 -4.567 -9.644 -1.497 1.00 0.00 O ATOM 125 CB ARG A 11 -3.431 -7.371 -2.682 1.00 0.00 C ATOM 126 CG ARG A 11 -3.738 -8.236 -3.894 1.00 0.00 C ATOM 127 CD ARG A 11 -2.512 -9.009 -4.351 1.00 0.00 C ATOM 128 NE ARG A 11 -1.829 -8.346 -5.460 1.00 0.00 N ATOM 129 CZ ARG A 11 -2.266 -8.365 -6.717 1.00 0.00 C ATOM 130 NH1 ARG A 11 -3.383 -9.011 -7.029 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.584 -7.736 -7.665 1.00 0.00 N ATOM 0 H ARG A 11 -3.941 -6.407 0.100 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.515 -7.047 -2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.147 -6.374 -3.020 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.571 -7.787 -2.157 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.540 -8.934 -3.651 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.098 -7.608 -4.709 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.822 -9.121 -3.515 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.809 -10.012 -4.656 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.967 -7.839 -5.259 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.911 -9.496 -6.304 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.713 -9.022 -7.994 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.725 -7.238 -7.430 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.918 -7.750 -8.629 1.00 0.00 H new ATOM 145 N GLN A 12 -5.179 -8.465 0.319 1.00 0.00 N ATOM 146 CA GLN A 12 -5.387 -9.644 1.153 1.00 0.00 C ATOM 147 C GLN A 12 -6.410 -9.370 2.252 1.00 0.00 C ATOM 148 O GLN A 12 -6.476 -10.094 3.245 1.00 0.00 O ATOM 149 CB GLN A 12 -4.068 -10.068 1.787 1.00 0.00 C ATOM 150 CG GLN A 12 -3.206 -10.936 0.885 1.00 0.00 C ATOM 151 CD GLN A 12 -2.544 -12.076 1.633 1.00 0.00 C ATOM 152 OE1 GLN A 12 -1.564 -11.877 2.351 1.00 0.00 O ATOM 153 NE2 GLN A 12 -3.078 -13.281 1.469 1.00 0.00 N ATOM 0 H GLN A 12 -5.362 -7.579 0.790 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.768 -10.443 0.517 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.505 -9.176 2.064 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.276 -10.612 2.708 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.821 -11.342 0.082 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.439 -10.319 0.418 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.891 -13.401 0.864 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.675 -14.087 1.948 1.00 0.00 H new ATOM 162 N CYS A 13 -7.194 -8.315 2.070 1.00 0.00 N ATOM 163 CA CYS A 13 -8.213 -7.923 3.042 1.00 0.00 C ATOM 164 C CYS A 13 -7.579 -7.242 4.253 1.00 0.00 C ATOM 165 O CYS A 13 -8.212 -7.106 5.300 1.00 0.00 O ATOM 166 CB CYS A 13 -9.036 -9.133 3.494 1.00 0.00 C ATOM 167 SG CYS A 13 -10.546 -8.699 4.418 1.00 0.00 S ATOM 0 H CYS A 13 -7.144 -7.709 1.251 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.879 -7.213 2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.314 -9.718 2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.411 -9.772 4.118 1.00 0.00 H new ATOM 172 N LYS A 14 -6.328 -6.811 4.104 1.00 0.00 N ATOM 173 CA LYS A 14 -5.618 -6.142 5.182 1.00 0.00 C ATOM 174 C LYS A 14 -4.402 -5.407 4.634 1.00 0.00 C ATOM 175 O LYS A 14 -3.411 -6.031 4.256 1.00 0.00 O ATOM 176 CB LYS A 14 -5.184 -7.153 6.245 1.00 0.00 C ATOM 177 CG LYS A 14 -4.836 -6.519 7.582 1.00 0.00 C ATOM 178 CD LYS A 14 -4.520 -7.572 8.631 1.00 0.00 C ATOM 179 CE LYS A 14 -5.773 -8.312 9.073 1.00 0.00 C ATOM 180 NZ LYS A 14 -5.930 -9.611 8.363 1.00 0.00 N ATOM 0 H LYS A 14 -5.788 -6.915 3.245 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.291 -5.419 5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.985 -7.878 6.393 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.319 -7.705 5.878 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.979 -5.857 7.460 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.669 -5.903 7.922 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.799 -8.283 8.228 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.052 -7.098 9.494 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.730 -8.489 10.148 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.648 -7.689 8.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.926 -9.741 8.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.337 -9.614 7.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.637 -10.387 8.990 1.00 0.00 H new ATOM 194 N LEU A 15 -4.489 -4.077 4.587 1.00 0.00 N ATOM 195 CA LEU A 15 -3.397 -3.246 4.078 1.00 0.00 C ATOM 196 C LEU A 15 -2.043 -3.808 4.497 1.00 0.00 C ATOM 197 O LEU A 15 -1.784 -4.009 5.683 1.00 0.00 O ATOM 198 CB LEU A 15 -3.540 -1.804 4.575 1.00 0.00 C ATOM 199 CG LEU A 15 -4.262 -1.643 5.915 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.611 -0.548 6.746 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.736 -1.340 5.688 1.00 0.00 C ATOM 0 H LEU A 15 -5.306 -3.551 4.896 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.453 -3.252 2.989 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.545 -1.367 4.662 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.076 -1.228 3.821 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.183 -2.580 6.466 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.139 -0.449 7.695 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.569 -0.806 6.935 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.658 0.397 6.204 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.237 -1.228 6.650 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.834 -0.416 5.118 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.195 -2.159 5.133 1.00 0.00 H new ATOM 213 N LYS A 16 -1.189 -4.075 3.512 1.00 0.00 N ATOM 214 CA LYS A 16 0.134 -4.631 3.773 1.00 0.00 C ATOM 215 C LYS A 16 0.820 -3.912 4.936 1.00 0.00 C ATOM 216 O LYS A 16 0.379 -2.845 5.365 1.00 0.00 O ATOM 217 CB LYS A 16 1.004 -4.545 2.518 1.00 0.00 C ATOM 218 CG LYS A 16 0.945 -5.791 1.650 1.00 0.00 C ATOM 219 CD LYS A 16 1.422 -5.508 0.235 1.00 0.00 C ATOM 220 CE LYS A 16 0.584 -6.249 -0.794 1.00 0.00 C ATOM 221 NZ LYS A 16 1.240 -6.275 -2.130 1.00 0.00 N ATOM 0 H LYS A 16 -1.391 -3.915 2.525 1.00 0.00 H new ATOM 0 HA LYS A 16 0.007 -5.678 4.049 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.690 -3.685 1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.038 -4.367 2.814 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.561 -6.574 2.093 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.077 -6.168 1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.374 -4.436 0.041 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.467 -5.803 0.136 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.412 -7.270 -0.454 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.392 -5.772 -0.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.637 -6.789 -2.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.382 -5.301 -2.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.161 -6.753 -2.055 1.00 0.00 H new ATOM 235 N PRO A 17 1.911 -4.492 5.465 1.00 0.00 N ATOM 236 CA PRO A 17 2.656 -3.910 6.584 1.00 0.00 C ATOM 237 C PRO A 17 3.408 -2.646 6.187 1.00 0.00 C ATOM 238 O PRO A 17 3.860 -2.510 5.051 1.00 0.00 O ATOM 239 CB PRO A 17 3.651 -5.010 6.986 1.00 0.00 C ATOM 240 CG PRO A 17 3.231 -6.235 6.242 1.00 0.00 C ATOM 241 CD PRO A 17 2.501 -5.760 5.020 1.00 0.00 C ATOM 0 HA PRO A 17 1.987 -3.610 7.391 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.671 -4.727 6.728 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.630 -5.181 8.062 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.096 -6.838 5.967 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.588 -6.863 6.859 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.176 -5.618 4.176 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.739 -6.471 4.702 1.00 0.00 H new ATOM 249 N ALA A 18 3.544 -1.726 7.136 1.00 0.00 N ATOM 250 CA ALA A 18 4.250 -0.475 6.890 1.00 0.00 C ATOM 251 C ALA A 18 5.683 -0.742 6.444 1.00 0.00 C ATOM 252 O ALA A 18 6.215 -1.832 6.657 1.00 0.00 O ATOM 253 CB ALA A 18 4.235 0.395 8.138 1.00 0.00 C ATOM 0 H ALA A 18 3.175 -1.823 8.082 1.00 0.00 H new ATOM 0 HA ALA A 18 3.737 0.056 6.088 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.766 1.326 7.939 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.204 0.617 8.414 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.724 -0.134 8.956 1.00 0.00 H new ATOM 259 N GLY A 19 6.302 0.254 5.821 1.00 0.00 N ATOM 260 CA GLY A 19 7.666 0.097 5.353 1.00 0.00 C ATOM 261 C GLY A 19 7.793 -0.970 4.281 1.00 0.00 C ATOM 262 O GLY A 19 8.895 -1.433 3.986 1.00 0.00 O ATOM 0 H GLY A 19 5.885 1.165 5.632 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.023 1.048 4.958 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.308 -0.160 6.195 1.00 0.00 H new ATOM 266 N THR A 20 6.664 -1.360 3.694 1.00 0.00 N ATOM 267 CA THR A 20 6.655 -2.374 2.648 1.00 0.00 C ATOM 268 C THR A 20 6.101 -1.796 1.352 1.00 0.00 C ATOM 269 O THR A 20 5.068 -1.127 1.352 1.00 0.00 O ATOM 270 CB THR A 20 5.819 -3.579 3.082 1.00 0.00 C ATOM 271 OG1 THR A 20 6.252 -4.063 4.341 1.00 0.00 O ATOM 272 CG2 THR A 20 5.876 -4.732 2.103 1.00 0.00 C ATOM 0 H THR A 20 5.744 -0.987 3.927 1.00 0.00 H new ATOM 0 HA THR A 20 7.681 -2.700 2.477 1.00 0.00 H new ATOM 0 HB THR A 20 4.793 -3.215 3.130 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.636 -3.756 5.039 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.261 -5.553 2.472 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.501 -4.405 1.133 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.907 -5.069 1.998 1.00 0.00 H new ATOM 280 N THR A 21 6.795 -2.052 0.250 1.00 0.00 N ATOM 281 CA THR A 21 6.371 -1.549 -1.052 1.00 0.00 C ATOM 282 C THR A 21 4.939 -1.968 -1.363 1.00 0.00 C ATOM 283 O THR A 21 4.591 -3.146 -1.275 1.00 0.00 O ATOM 284 CB THR A 21 7.315 -2.041 -2.150 1.00 0.00 C ATOM 285 OG1 THR A 21 8.273 -2.945 -1.626 1.00 0.00 O ATOM 286 CG2 THR A 21 8.065 -0.916 -2.824 1.00 0.00 C ATOM 0 H THR A 21 7.653 -2.604 0.231 1.00 0.00 H new ATOM 0 HA THR A 21 6.408 -0.460 -1.018 1.00 0.00 H new ATOM 0 HB THR A 21 6.679 -2.533 -2.886 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.865 -3.248 -2.346 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.719 -1.325 -3.594 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.354 -0.227 -3.280 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.663 -0.383 -2.085 1.00 0.00 H new ATOM 294 N CYS A 22 4.113 -0.994 -1.727 1.00 0.00 N ATOM 295 CA CYS A 22 2.717 -1.257 -2.050 1.00 0.00 C ATOM 296 C CYS A 22 2.455 -1.059 -3.538 1.00 0.00 C ATOM 297 O CYS A 22 1.711 -1.821 -4.154 1.00 0.00 O ATOM 298 CB CYS A 22 1.802 -0.342 -1.235 1.00 0.00 C ATOM 299 SG CYS A 22 2.051 1.436 -1.552 1.00 0.00 S ATOM 0 H CYS A 22 4.387 -0.015 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 22 2.502 -2.295 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.765 -0.597 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.963 -0.537 -0.175 1.00 0.00 H new ATOM 304 N TRP A 23 3.068 -0.028 -4.110 1.00 0.00 N ATOM 305 CA TRP A 23 2.894 0.269 -5.526 1.00 0.00 C ATOM 306 C TRP A 23 4.002 -0.359 -6.361 1.00 0.00 C ATOM 307 O TRP A 23 3.776 -1.333 -7.080 1.00 0.00 O ATOM 308 CB TRP A 23 2.859 1.782 -5.752 1.00 0.00 C ATOM 309 CG TRP A 23 1.850 2.207 -6.775 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.132 1.396 -7.605 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.449 3.547 -7.077 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.308 2.150 -8.404 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.484 3.473 -8.099 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.812 4.802 -6.582 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.122 4.606 -8.634 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.210 5.927 -7.115 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.252 5.822 -8.131 1.00 0.00 C ATOM 0 H TRP A 23 3.688 0.614 -3.616 1.00 0.00 H new ATOM 0 HA TRP A 23 1.944 -0.161 -5.844 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.639 2.278 -4.807 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.847 2.118 -6.066 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.202 0.319 -7.630 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.331 1.784 -9.110 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.549 4.892 -5.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.861 4.528 -9.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.483 6.903 -6.742 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.201 6.720 -8.526 1.00 0.00 H new ATOM 328 N LYS A 24 5.198 0.206 -6.265 1.00 0.00 N ATOM 329 CA LYS A 24 6.345 -0.295 -7.015 1.00 0.00 C ATOM 330 C LYS A 24 6.021 -0.397 -8.503 1.00 0.00 C ATOM 331 O LYS A 24 6.501 -1.296 -9.193 1.00 0.00 O ATOM 332 CB LYS A 24 6.771 -1.662 -6.477 1.00 0.00 C ATOM 333 CG LYS A 24 8.120 -2.128 -7.000 1.00 0.00 C ATOM 334 CD LYS A 24 8.140 -3.630 -7.231 1.00 0.00 C ATOM 335 CE LYS A 24 9.535 -4.121 -7.582 1.00 0.00 C ATOM 336 NZ LYS A 24 9.780 -5.502 -7.082 1.00 0.00 N ATOM 0 H LYS A 24 5.401 1.013 -5.675 1.00 0.00 H new ATOM 0 HA LYS A 24 7.167 0.410 -6.890 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.808 -1.619 -5.388 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.013 -2.400 -6.742 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.347 -1.612 -7.933 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.900 -1.858 -6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.788 -4.142 -6.335 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.450 -3.885 -8.036 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.666 -4.098 -8.664 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.276 -3.444 -7.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.742 -5.800 -7.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.680 -5.519 -6.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.089 -6.153 -7.508 1.00 0.00 H new ATOM 350 N THR A 25 5.199 0.530 -8.989 1.00 0.00 N ATOM 351 CA THR A 25 4.807 0.544 -10.395 1.00 0.00 C ATOM 352 C THR A 25 6.033 0.588 -11.304 1.00 0.00 C ATOM 353 O THR A 25 7.142 0.877 -10.853 1.00 0.00 O ATOM 354 CB THR A 25 3.894 1.740 -10.681 1.00 0.00 C ATOM 355 OG1 THR A 25 3.335 1.645 -11.979 1.00 0.00 O ATOM 356 CG2 THR A 25 4.600 3.075 -10.582 1.00 0.00 C ATOM 0 H THR A 25 4.792 1.280 -8.430 1.00 0.00 H new ATOM 0 HA THR A 25 4.260 -0.376 -10.603 1.00 0.00 H new ATOM 0 HB THR A 25 3.122 1.701 -9.913 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.754 2.417 -12.142 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.894 3.877 -10.797 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.998 3.202 -9.575 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.417 3.109 -11.303 1.00 0.00 H new ATOM 364 N SER A 26 5.826 0.295 -12.582 1.00 0.00 N ATOM 365 CA SER A 26 6.914 0.295 -13.554 1.00 0.00 C ATOM 366 C SER A 26 7.498 1.695 -13.738 1.00 0.00 C ATOM 367 O SER A 26 8.629 1.846 -14.201 1.00 0.00 O ATOM 368 CB SER A 26 6.421 -0.242 -14.899 1.00 0.00 C ATOM 369 OG SER A 26 7.413 -1.036 -15.526 1.00 0.00 O ATOM 0 H SER A 26 4.914 0.054 -12.970 1.00 0.00 H new ATOM 0 HA SER A 26 7.702 -0.354 -13.171 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.518 -0.834 -14.749 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.152 0.590 -15.550 1.00 0.00 H new ATOM 0 HG SER A 26 7.073 -1.368 -16.383 1.00 0.00 H new ATOM 375 N VAL A 27 6.724 2.716 -13.381 1.00 0.00 N ATOM 376 CA VAL A 27 7.177 4.097 -13.518 1.00 0.00 C ATOM 377 C VAL A 27 7.168 4.825 -12.177 1.00 0.00 C ATOM 378 O VAL A 27 7.023 6.047 -12.127 1.00 0.00 O ATOM 379 CB VAL A 27 6.301 4.878 -14.517 1.00 0.00 C ATOM 380 CG1 VAL A 27 6.938 6.218 -14.854 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.067 4.060 -15.779 1.00 0.00 C ATOM 0 H VAL A 27 5.785 2.614 -12.997 1.00 0.00 H new ATOM 0 HA VAL A 27 8.199 4.053 -13.893 1.00 0.00 H new ATOM 0 HB VAL A 27 5.334 5.068 -14.050 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.305 6.754 -15.561 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.047 6.808 -13.944 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.919 6.053 -15.299 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.446 4.629 -16.471 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.024 3.836 -16.250 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.563 3.129 -15.521 1.00 0.00 H new ATOM 391 N SER A 28 7.326 4.072 -11.092 1.00 0.00 N ATOM 392 CA SER A 28 7.339 4.656 -9.754 1.00 0.00 C ATOM 393 C SER A 28 7.507 3.578 -8.688 1.00 0.00 C ATOM 394 O SER A 28 7.755 2.413 -9.000 1.00 0.00 O ATOM 395 CB SER A 28 6.048 5.440 -9.500 1.00 0.00 C ATOM 396 OG SER A 28 6.310 6.635 -8.785 1.00 0.00 O ATOM 0 H SER A 28 7.446 3.059 -11.113 1.00 0.00 H new ATOM 0 HA SER A 28 8.188 5.337 -9.695 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.570 5.678 -10.450 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.348 4.822 -8.938 1.00 0.00 H new ATOM 0 HG SER A 28 5.880 6.591 -7.905 1.00 0.00 H new ATOM 402 N SER A 29 7.367 3.976 -7.427 1.00 0.00 N ATOM 403 CA SER A 29 7.500 3.048 -6.310 1.00 0.00 C ATOM 404 C SER A 29 7.237 3.757 -4.987 1.00 0.00 C ATOM 405 O SER A 29 8.008 4.621 -4.569 1.00 0.00 O ATOM 406 CB SER A 29 8.895 2.421 -6.300 1.00 0.00 C ATOM 407 OG SER A 29 9.867 3.330 -6.787 1.00 0.00 O ATOM 0 H SER A 29 7.161 4.937 -7.153 1.00 0.00 H new ATOM 0 HA SER A 29 6.759 2.258 -6.434 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.153 2.117 -5.286 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.896 1.520 -6.913 1.00 0.00 H new ATOM 0 HG SER A 29 10.750 2.905 -6.769 1.00 0.00 H new ATOM 413 N HIS A 30 6.139 3.390 -4.335 1.00 0.00 N ATOM 414 CA HIS A 30 5.767 3.995 -3.062 1.00 0.00 C ATOM 415 C HIS A 30 5.552 2.931 -1.991 1.00 0.00 C ATOM 416 O HIS A 30 4.892 1.920 -2.228 1.00 0.00 O ATOM 417 CB HIS A 30 4.497 4.829 -3.232 1.00 0.00 C ATOM 418 CG HIS A 30 4.558 5.777 -4.390 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.231 7.113 -4.288 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.914 5.576 -5.681 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.382 7.692 -5.466 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.797 6.782 -6.328 1.00 0.00 N ATOM 0 H HIS A 30 5.491 2.676 -4.668 1.00 0.00 H new ATOM 0 HA HIS A 30 6.584 4.641 -2.740 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.647 4.160 -3.364 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.318 5.395 -2.318 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.921 7.581 -3.436 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.231 4.642 -6.120 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.197 8.733 -5.686 1.00 0.00 H new ATOM 431 N TYR A 31 6.113 3.168 -0.809 1.00 0.00 N ATOM 432 CA TYR A 31 5.982 2.233 0.302 1.00 0.00 C ATOM 433 C TYR A 31 4.650 2.428 1.019 1.00 0.00 C ATOM 434 O TYR A 31 3.927 3.388 0.754 1.00 0.00 O ATOM 435 CB TYR A 31 7.137 2.415 1.289 1.00 0.00 C ATOM 436 CG TYR A 31 8.376 1.628 0.924 1.00 0.00 C ATOM 437 CD1 TYR A 31 9.067 0.901 1.885 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.853 1.612 -0.380 1.00 0.00 C ATOM 439 CE1 TYR A 31 10.200 0.181 1.556 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.985 0.894 -0.717 1.00 0.00 C ATOM 441 CZ TYR A 31 10.654 0.181 0.255 1.00 0.00 C ATOM 442 OH TYR A 31 11.782 -0.535 -0.076 1.00 0.00 O ATOM 0 H TYR A 31 6.663 4.000 -0.596 1.00 0.00 H new ATOM 0 HA TYR A 31 6.015 1.221 -0.101 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.392 3.473 1.345 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.805 2.114 2.283 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.713 0.898 2.905 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.331 2.170 -1.143 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.727 -0.379 2.315 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.343 0.892 -1.736 1.00 0.00 H new ATOM 0 HH TYR A 31 11.967 -0.431 -1.033 1.00 0.00 H new ATOM 452 N CYS A 32 4.330 1.512 1.927 1.00 0.00 N ATOM 453 CA CYS A 32 3.085 1.588 2.679 1.00 0.00 C ATOM 454 C CYS A 32 3.356 1.871 4.152 1.00 0.00 C ATOM 455 O CYS A 32 4.448 1.609 4.655 1.00 0.00 O ATOM 456 CB CYS A 32 2.299 0.284 2.537 1.00 0.00 C ATOM 457 SG CYS A 32 0.499 0.515 2.378 1.00 0.00 S ATOM 0 H CYS A 32 4.915 0.710 2.159 1.00 0.00 H new ATOM 0 HA CYS A 32 2.494 2.408 2.272 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.664 -0.255 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.499 -0.345 3.405 1.00 0.00 H new ATOM 462 N THR A 33 2.352 2.404 4.838 1.00 0.00 N ATOM 463 CA THR A 33 2.476 2.719 6.255 1.00 0.00 C ATOM 464 C THR A 33 1.503 1.883 7.081 1.00 0.00 C ATOM 465 O THR A 33 1.174 2.236 8.214 1.00 0.00 O ATOM 466 CB THR A 33 2.217 4.208 6.495 1.00 0.00 C ATOM 467 OG1 THR A 33 0.829 4.487 6.463 1.00 0.00 O ATOM 468 CG2 THR A 33 2.889 5.106 5.479 1.00 0.00 C ATOM 0 H THR A 33 1.442 2.627 4.435 1.00 0.00 H new ATOM 0 HA THR A 33 3.493 2.481 6.568 1.00 0.00 H new ATOM 0 HB THR A 33 2.640 4.419 7.477 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.684 5.443 6.620 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.664 6.147 5.709 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.967 4.952 5.514 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.520 4.866 4.482 1.00 0.00 H new ATOM 476 N GLY A 34 1.043 0.773 6.506 1.00 0.00 N ATOM 477 CA GLY A 34 0.110 -0.096 7.202 1.00 0.00 C ATOM 478 C GLY A 34 -1.042 0.665 7.833 1.00 0.00 C ATOM 479 O GLY A 34 -1.496 0.323 8.925 1.00 0.00 O ATOM 0 H GLY A 34 1.301 0.461 5.570 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.286 -0.831 6.502 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.643 -0.648 7.976 1.00 0.00 H new ATOM 483 N ARG A 35 -1.512 1.703 7.146 1.00 0.00 N ATOM 484 CA ARG A 35 -2.614 2.516 7.650 1.00 0.00 C ATOM 485 C ARG A 35 -3.826 2.436 6.727 1.00 0.00 C ATOM 486 O ARG A 35 -4.967 2.413 7.187 1.00 0.00 O ATOM 487 CB ARG A 35 -2.171 3.973 7.801 1.00 0.00 C ATOM 488 CG ARG A 35 -1.308 4.221 9.028 1.00 0.00 C ATOM 489 CD ARG A 35 -1.132 5.708 9.292 1.00 0.00 C ATOM 490 NE ARG A 35 -1.045 6.004 10.720 1.00 0.00 N ATOM 491 CZ ARG A 35 -1.085 7.234 11.226 1.00 0.00 C ATOM 492 NH1 ARG A 35 -1.210 8.285 10.425 1.00 0.00 N ATOM 493 NH2 ARG A 35 -0.999 7.415 12.537 1.00 0.00 N ATOM 0 H ARG A 35 -1.148 2.000 6.241 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.901 2.124 8.626 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.617 4.270 6.911 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.054 4.609 7.853 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.764 3.747 9.897 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.332 3.757 8.888 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.229 6.060 8.793 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.970 6.255 8.859 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.948 5.222 11.367 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.276 8.152 9.416 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.240 9.226 10.819 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.902 6.611 13.158 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.030 8.358 12.925 1.00 0.00 H new ATOM 507 N SER A 36 -3.571 2.394 5.424 1.00 0.00 N ATOM 508 CA SER A 36 -4.644 2.319 4.439 1.00 0.00 C ATOM 509 C SER A 36 -4.107 1.897 3.075 1.00 0.00 C ATOM 510 O SER A 36 -2.896 1.795 2.877 1.00 0.00 O ATOM 511 CB SER A 36 -5.353 3.669 4.324 1.00 0.00 C ATOM 512 OG SER A 36 -6.460 3.741 5.207 1.00 0.00 O ATOM 0 H SER A 36 -2.632 2.411 5.026 1.00 0.00 H new ATOM 0 HA SER A 36 -5.358 1.567 4.775 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.651 4.472 4.549 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.691 3.819 3.299 1.00 0.00 H new ATOM 0 HG SER A 36 -6.220 3.334 6.066 1.00 0.00 H new ATOM 518 N CYS A 37 -5.017 1.654 2.137 1.00 0.00 N ATOM 519 CA CYS A 37 -4.637 1.244 0.790 1.00 0.00 C ATOM 520 C CYS A 37 -4.005 2.403 0.027 1.00 0.00 C ATOM 521 O CYS A 37 -3.126 2.202 -0.810 1.00 0.00 O ATOM 522 CB CYS A 37 -5.859 0.726 0.030 1.00 0.00 C ATOM 523 SG CYS A 37 -6.872 -0.457 0.975 1.00 0.00 S ATOM 0 H CYS A 37 -6.023 1.734 2.285 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.902 0.443 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.482 1.573 -0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.526 0.248 -0.891 1.00 0.00 H new ATOM 528 N GLU A 38 -4.460 3.616 0.323 1.00 0.00 N ATOM 529 CA GLU A 38 -3.941 4.809 -0.335 1.00 0.00 C ATOM 530 C GLU A 38 -2.434 4.935 -0.129 1.00 0.00 C ATOM 531 O GLU A 38 -1.973 5.274 0.961 1.00 0.00 O ATOM 532 CB GLU A 38 -4.646 6.058 0.198 1.00 0.00 C ATOM 533 CG GLU A 38 -4.836 7.143 -0.850 1.00 0.00 C ATOM 534 CD GLU A 38 -5.647 8.315 -0.334 1.00 0.00 C ATOM 535 OE1 GLU A 38 -5.220 8.943 0.657 1.00 0.00 O ATOM 536 OE2 GLU A 38 -6.710 8.606 -0.922 1.00 0.00 O ATOM 0 H GLU A 38 -5.187 3.799 1.014 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.136 4.717 -1.403 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.620 5.774 0.595 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.069 6.464 1.029 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.860 7.499 -1.181 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.333 6.718 -1.722 1.00 0.00 H new ATOM 543 N CYS A 39 -1.672 4.660 -1.183 1.00 0.00 N ATOM 544 CA CYS A 39 -0.218 4.743 -1.116 1.00 0.00 C ATOM 545 C CYS A 39 0.250 6.192 -1.225 1.00 0.00 C ATOM 546 O CYS A 39 -0.379 7.007 -1.901 1.00 0.00 O ATOM 547 CB CYS A 39 0.415 3.904 -2.228 1.00 0.00 C ATOM 548 SG CYS A 39 0.194 2.108 -2.021 1.00 0.00 S ATOM 0 H CYS A 39 -2.037 4.378 -2.093 1.00 0.00 H new ATOM 0 HA CYS A 39 0.099 4.350 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.014 4.204 -3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.481 4.125 -2.273 1.00 0.00 H new ATOM 553 N PRO A 40 1.366 6.535 -0.558 1.00 0.00 N ATOM 554 CA PRO A 40 1.915 7.895 -0.585 1.00 0.00 C ATOM 555 C PRO A 40 2.103 8.415 -2.005 1.00 0.00 C ATOM 556 O PRO A 40 1.851 7.703 -2.977 1.00 0.00 O ATOM 557 CB PRO A 40 3.269 7.747 0.114 1.00 0.00 C ATOM 558 CG PRO A 40 3.112 6.557 0.995 1.00 0.00 C ATOM 559 CD PRO A 40 2.179 5.626 0.272 1.00 0.00 C ATOM 0 HA PRO A 40 1.249 8.612 -0.105 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.073 7.602 -0.607 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.516 8.638 0.692 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.074 6.079 1.180 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.705 6.841 1.965 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.723 4.904 -0.337 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.562 5.056 0.966 1.00 0.00 H new ATOM 567 N SER A 41 2.549 9.662 -2.119 1.00 0.00 N ATOM 568 CA SER A 41 2.771 10.278 -3.423 1.00 0.00 C ATOM 569 C SER A 41 4.253 10.567 -3.645 1.00 0.00 C ATOM 570 O SER A 41 4.612 11.492 -4.374 1.00 0.00 O ATOM 571 CB SER A 41 1.964 11.573 -3.542 1.00 0.00 C ATOM 572 OG SER A 41 0.678 11.324 -4.083 1.00 0.00 O ATOM 0 H SER A 41 2.764 10.265 -1.325 1.00 0.00 H new ATOM 0 HA SER A 41 2.438 9.577 -4.189 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.866 12.036 -2.560 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.498 12.281 -4.176 1.00 0.00 H new ATOM 0 HG SER A 41 0.181 12.166 -4.147 1.00 0.00 H new ATOM 578 N TYR A 42 5.109 9.770 -3.013 1.00 0.00 N ATOM 579 CA TYR A 42 6.551 9.940 -3.145 1.00 0.00 C ATOM 580 C TYR A 42 7.286 8.653 -2.778 1.00 0.00 C ATOM 581 O TYR A 42 6.831 7.890 -1.926 1.00 0.00 O ATOM 582 CB TYR A 42 7.033 11.089 -2.257 1.00 0.00 C ATOM 583 CG TYR A 42 6.871 10.824 -0.777 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.787 11.334 -0.074 1.00 0.00 C ATOM 585 CD2 TYR A 42 7.804 10.062 -0.083 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.637 11.093 1.278 1.00 0.00 C ATOM 587 CE2 TYR A 42 7.660 9.817 1.269 1.00 0.00 C ATOM 588 CZ TYR A 42 6.575 10.334 1.945 1.00 0.00 C ATOM 589 OH TYR A 42 6.429 10.092 3.292 1.00 0.00 O ATOM 0 H TYR A 42 4.829 9.001 -2.405 1.00 0.00 H new ATOM 0 HA TYR A 42 6.771 10.178 -4.186 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.084 11.284 -2.469 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.483 11.993 -2.517 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.050 11.929 -0.593 1.00 0.00 H new ATOM 0 HD2 TYR A 42 8.655 9.655 -0.609 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.789 11.497 1.810 1.00 0.00 H new ATOM 0 HE2 TYR A 42 8.394 9.223 1.794 1.00 0.00 H new ATOM 0 HH TYR A 42 7.175 9.540 3.608 1.00 0.00 H new ATOM 599 N PRO A 43 8.439 8.393 -3.419 1.00 0.00 N ATOM 600 CA PRO A 43 9.235 7.191 -3.156 1.00 0.00 C ATOM 601 C PRO A 43 9.933 7.245 -1.801 1.00 0.00 C ATOM 602 O PRO A 43 10.457 8.285 -1.402 1.00 0.00 O ATOM 603 CB PRO A 43 10.264 7.194 -4.287 1.00 0.00 C ATOM 604 CG PRO A 43 10.408 8.628 -4.660 1.00 0.00 C ATOM 605 CD PRO A 43 9.055 9.250 -4.451 1.00 0.00 C ATOM 0 HA PRO A 43 8.619 6.292 -3.124 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.214 6.772 -3.959 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.925 6.596 -5.133 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.162 9.118 -4.043 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.729 8.731 -5.697 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.136 10.285 -4.118 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.469 9.256 -5.370 1.00 0.00 H new ATOM 613 N GLY A 44 9.935 6.117 -1.098 1.00 0.00 N ATOM 614 CA GLY A 44 10.571 6.057 0.205 1.00 0.00 C ATOM 615 C GLY A 44 9.622 6.415 1.332 1.00 0.00 C ATOM 616 O GLY A 44 8.523 6.914 1.091 1.00 0.00 O ATOM 0 H GLY A 44 9.508 5.244 -1.407 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.962 5.053 0.369 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.423 6.737 0.222 1.00 0.00 H new ATOM 620 N ASN A 45 10.047 6.160 2.565 1.00 0.00 N ATOM 621 CA ASN A 45 9.227 6.458 3.733 1.00 0.00 C ATOM 622 C ASN A 45 10.061 7.110 4.831 1.00 0.00 C ATOM 623 O ASN A 45 10.473 6.450 5.785 1.00 0.00 O ATOM 624 CB ASN A 45 8.573 5.181 4.263 1.00 0.00 C ATOM 625 CG ASN A 45 7.384 5.469 5.159 1.00 0.00 C ATOM 626 OD1 ASN A 45 6.734 6.506 5.033 1.00 0.00 O ATOM 627 ND2 ASN A 45 7.095 4.549 6.072 1.00 0.00 N ATOM 0 H ASN A 45 10.955 5.748 2.781 1.00 0.00 H new ATOM 0 HA ASN A 45 8.448 7.157 3.430 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.251 4.566 3.423 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.311 4.602 4.818 1.00 0.00 H new ATOM 0 HD21 ASN A 45 6.307 4.688 6.704 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.661 3.703 6.141 1.00 0.00 H new ATOM 634 N GLY A 46 10.305 8.408 4.690 1.00 0.00 N ATOM 635 CA GLY A 46 11.089 9.127 5.677 1.00 0.00 C ATOM 636 C GLY A 46 12.520 9.353 5.230 1.00 0.00 C ATOM 637 O GLY A 46 13.204 8.360 4.906 1.00 0.00 O ATOM 638 OXT GLY A 46 12.955 10.523 5.202 1.00 0.00 O ATOM 0 H GLY A 46 9.974 8.975 3.910 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.619 10.089 5.879 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.088 8.569 6.613 1.00 0.00 H new TER 642 GLY A 46