USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 124:sc= 1.03 (180deg=0.0837) USER MOD Single : A 5 HIS : no HD1:sc= -0.86 X(o=-0.86,f=-0.45) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -4.36 K(o=-4.4,f=-8.1!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.28! C(o=-2.3!,f=-2.1!) USER MOD Single : A 32 TYR OH : rot 165:sc= -0.668 USER MOD Single : A 35 LYS NZ :NH3+ -119:sc= -0.422 (180deg=-7.52!) USER MOD Single : A 38 THR OG1 : rot 171:sc= -0.851 USER MOD Single : A 40 MET CE :methyl 131:sc= -0.274 (180deg=-1.19) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 44 SER OG : rot 38:sc= 0.923 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.661 -3.831 3.246 1.00 0.00 N ATOM 2 CA CYS A 1 -11.253 -3.345 3.249 1.00 0.00 C ATOM 3 C CYS A 1 -10.812 -2.950 1.842 1.00 0.00 C ATOM 4 O CYS A 1 -11.641 -2.739 0.957 1.00 0.00 O ATOM 5 CB CYS A 1 -10.324 -4.443 3.799 1.00 0.00 C ATOM 6 SG CYS A 1 -11.160 -5.917 4.479 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.699 -4.786 3.656 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.251 -3.188 3.811 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.017 -3.859 2.269 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.193 -2.464 3.888 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.656 -4.763 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.700 -4.008 4.580 1.00 0.00 H new ATOM 11 N VAL A 2 -9.500 -2.858 1.642 1.00 0.00 N ATOM 12 CA VAL A 2 -8.945 -2.497 0.344 1.00 0.00 C ATOM 13 C VAL A 2 -8.610 -3.740 -0.459 1.00 0.00 C ATOM 14 O VAL A 2 -8.558 -4.844 0.082 1.00 0.00 O ATOM 15 CB VAL A 2 -7.679 -1.627 0.487 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.374 -0.904 -0.816 1.00 0.00 C ATOM 17 CG2 VAL A 2 -7.832 -0.632 1.629 1.00 0.00 C ATOM 0 H VAL A 2 -8.801 -3.029 2.365 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.706 -1.918 -0.179 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.841 -2.284 0.719 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.478 -0.296 -0.694 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.211 -1.635 -1.608 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.214 -0.262 -1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.927 -0.030 1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.684 0.019 1.433 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.994 -1.171 2.562 1.00 0.00 H new ATOM 27 N ARG A 3 -8.400 -3.563 -1.755 1.00 0.00 N ATOM 28 CA ARG A 3 -8.089 -4.683 -2.623 1.00 0.00 C ATOM 29 C ARG A 3 -6.631 -5.102 -2.476 1.00 0.00 C ATOM 30 O ARG A 3 -5.961 -4.727 -1.515 1.00 0.00 O ATOM 31 CB ARG A 3 -8.398 -4.331 -4.080 1.00 0.00 C ATOM 32 CG ARG A 3 -9.731 -3.625 -4.267 1.00 0.00 C ATOM 33 CD ARG A 3 -10.333 -3.929 -5.630 1.00 0.00 C ATOM 34 NE ARG A 3 -11.558 -3.169 -5.870 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.118 -3.025 -7.069 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.566 -3.587 -8.138 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.231 -2.318 -7.201 1.00 0.00 N ATOM 0 H ARG A 3 -8.440 -2.658 -2.225 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.714 -5.525 -2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.602 -3.695 -4.468 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.394 -5.245 -4.674 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.423 -3.937 -3.484 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.593 -2.549 -4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.605 -3.698 -6.407 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.548 -4.995 -5.702 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.010 -2.723 -5.072 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.709 -4.132 -8.043 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.999 -3.474 -9.055 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.659 -1.884 -6.383 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.659 -2.208 -8.120 1.00 0.00 H new ATOM 51 N LEU A 4 -6.145 -5.888 -3.432 1.00 0.00 N ATOM 52 CA LEU A 4 -4.775 -6.369 -3.408 1.00 0.00 C ATOM 53 C LEU A 4 -3.785 -5.233 -3.629 1.00 0.00 C ATOM 54 O LEU A 4 -2.702 -5.217 -3.044 1.00 0.00 O ATOM 55 CB LEU A 4 -4.585 -7.433 -4.485 1.00 0.00 C ATOM 56 CG LEU A 4 -3.190 -8.041 -4.540 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.092 -9.242 -3.613 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.829 -8.430 -5.965 1.00 0.00 C ATOM 0 H LEU A 4 -6.687 -6.205 -4.236 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.584 -6.799 -2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.308 -8.231 -4.319 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.813 -6.993 -5.456 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.476 -7.290 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.088 -9.662 -3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.300 -8.930 -2.590 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.818 -9.996 -3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.829 -8.862 -5.982 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.547 -9.162 -6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.853 -7.545 -6.601 1.00 0.00 H new ATOM 70 N HIS A 5 -4.165 -4.282 -4.471 1.00 0.00 N ATOM 71 CA HIS A 5 -3.316 -3.144 -4.765 1.00 0.00 C ATOM 72 C HIS A 5 -4.140 -1.944 -5.218 1.00 0.00 C ATOM 73 O HIS A 5 -3.742 -1.208 -6.123 1.00 0.00 O ATOM 74 CB HIS A 5 -2.279 -3.506 -5.832 1.00 0.00 C ATOM 75 CG HIS A 5 -2.832 -4.321 -6.958 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.080 -5.228 -7.674 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.076 -4.363 -7.495 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.834 -5.793 -8.601 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.049 -5.285 -8.513 1.00 0.00 N ATOM 0 H HIS A 5 -5.059 -4.279 -4.962 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.795 -2.872 -3.847 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.851 -2.588 -6.236 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.465 -4.058 -5.362 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.929 -3.780 -7.181 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.511 -6.542 -9.309 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.840 -5.536 -9.105 1.00 0.00 H new ATOM 88 N GLU A 6 -5.287 -1.749 -4.578 1.00 0.00 N ATOM 89 CA GLU A 6 -6.166 -0.632 -4.909 1.00 0.00 C ATOM 90 C GLU A 6 -6.073 0.459 -3.847 1.00 0.00 C ATOM 91 O GLU A 6 -5.515 0.244 -2.770 1.00 0.00 O ATOM 92 CB GLU A 6 -7.612 -1.116 -5.038 1.00 0.00 C ATOM 93 CG GLU A 6 -8.517 -0.142 -5.774 1.00 0.00 C ATOM 94 CD GLU A 6 -9.494 -0.840 -6.698 1.00 0.00 C ATOM 95 OE1 GLU A 6 -9.062 -1.740 -7.449 1.00 0.00 O ATOM 96 OE2 GLU A 6 -10.693 -0.488 -6.670 1.00 0.00 O ATOM 0 H GLU A 6 -5.630 -2.349 -3.828 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.845 -0.215 -5.864 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.621 -2.073 -5.560 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.017 -1.293 -4.042 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.071 0.453 -5.048 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.905 0.550 -6.353 1.00 0.00 H new ATOM 103 N SER A 7 -6.622 1.628 -4.155 1.00 0.00 N ATOM 104 CA SER A 7 -6.600 2.751 -3.224 1.00 0.00 C ATOM 105 C SER A 7 -7.477 2.465 -2.011 1.00 0.00 C ATOM 106 O SER A 7 -8.469 1.740 -2.107 1.00 0.00 O ATOM 107 CB SER A 7 -7.074 4.028 -3.923 1.00 0.00 C ATOM 108 OG SER A 7 -6.083 4.523 -4.807 1.00 0.00 O ATOM 0 H SER A 7 -7.088 1.823 -5.041 1.00 0.00 H new ATOM 0 HA SER A 7 -5.574 2.892 -2.884 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.991 3.825 -4.476 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.313 4.787 -3.178 1.00 0.00 H new ATOM 0 HG SER A 7 -6.410 5.338 -5.242 1.00 0.00 H new ATOM 114 N CYS A 8 -7.109 3.036 -0.868 1.00 0.00 N ATOM 115 CA CYS A 8 -7.865 2.836 0.363 1.00 0.00 C ATOM 116 C CYS A 8 -8.610 4.107 0.767 1.00 0.00 C ATOM 117 O CYS A 8 -9.603 4.043 1.491 1.00 0.00 O ATOM 118 CB CYS A 8 -6.934 2.389 1.494 1.00 0.00 C ATOM 119 SG CYS A 8 -5.843 3.703 2.137 1.00 0.00 S ATOM 0 H CYS A 8 -6.293 3.640 -0.769 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.602 2.054 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.539 2.002 2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.317 1.565 1.136 1.00 0.00 H new ATOM 124 N LEU A 9 -8.116 5.254 0.289 1.00 0.00 N ATOM 125 CA LEU A 9 -8.705 6.570 0.580 1.00 0.00 C ATOM 126 C LEU A 9 -9.648 6.538 1.785 1.00 0.00 C ATOM 127 O LEU A 9 -10.809 6.142 1.676 1.00 0.00 O ATOM 128 CB LEU A 9 -9.429 7.123 -0.658 1.00 0.00 C ATOM 129 CG LEU A 9 -10.747 6.438 -1.036 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.351 7.096 -2.266 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.532 4.952 -1.281 1.00 0.00 C ATOM 0 H LEU A 9 -7.294 5.298 -0.313 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.882 7.236 0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.629 8.182 -0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.752 7.055 -1.509 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.442 6.550 -0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.286 6.599 -2.522 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.545 8.148 -2.058 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.656 7.013 -3.101 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.481 4.486 -1.548 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.820 4.817 -2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.141 4.487 -0.376 1.00 0.00 H new ATOM 143 N GLY A 10 -9.136 6.958 2.937 1.00 0.00 N ATOM 144 CA GLY A 10 -9.940 6.968 4.145 1.00 0.00 C ATOM 145 C GLY A 10 -9.101 6.865 5.406 1.00 0.00 C ATOM 146 O GLY A 10 -9.541 7.268 6.482 1.00 0.00 O ATOM 0 H GLY A 10 -8.179 7.291 3.056 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.528 7.885 4.178 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.646 6.138 4.114 1.00 0.00 H new ATOM 150 N GLN A 11 -7.892 6.325 5.275 1.00 0.00 N ATOM 151 CA GLN A 11 -6.986 6.169 6.414 1.00 0.00 C ATOM 152 C GLN A 11 -7.424 5.027 7.332 1.00 0.00 C ATOM 153 O GLN A 11 -6.612 4.181 7.708 1.00 0.00 O ATOM 154 CB GLN A 11 -6.895 7.469 7.212 1.00 0.00 C ATOM 155 CG GLN A 11 -6.839 8.717 6.346 1.00 0.00 C ATOM 156 CD GLN A 11 -6.085 9.854 7.009 1.00 0.00 C ATOM 157 OE1 GLN A 11 -6.681 10.725 7.641 1.00 0.00 O ATOM 158 NE2 GLN A 11 -4.764 9.849 6.867 1.00 0.00 N ATOM 0 H GLN A 11 -7.515 5.987 4.390 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.002 5.924 6.014 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.756 7.538 7.877 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.007 7.436 7.843 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.362 8.475 5.396 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.854 9.043 6.119 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.311 9.106 6.334 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.203 10.588 7.291 1.00 0.00 H new ATOM 167 N GLN A 12 -8.705 5.001 7.690 1.00 0.00 N ATOM 168 CA GLN A 12 -9.237 3.962 8.560 1.00 0.00 C ATOM 169 C GLN A 12 -9.751 2.775 7.750 1.00 0.00 C ATOM 170 O GLN A 12 -10.756 2.159 8.102 1.00 0.00 O ATOM 171 CB GLN A 12 -10.362 4.521 9.437 1.00 0.00 C ATOM 172 CG GLN A 12 -11.240 5.555 8.747 1.00 0.00 C ATOM 173 CD GLN A 12 -11.802 5.059 7.428 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.299 3.938 7.334 1.00 0.00 O ATOM 175 NE2 GLN A 12 -11.729 5.898 6.401 1.00 0.00 N ATOM 0 H GLN A 12 -9.394 5.691 7.389 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.425 3.616 9.200 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.989 3.695 9.773 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.923 4.971 10.328 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.063 5.827 9.409 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.659 6.461 8.572 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.308 6.819 6.524 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.094 5.621 5.490 1.00 0.00 H new ATOM 184 N VAL A 13 -9.054 2.458 6.664 1.00 0.00 N ATOM 185 CA VAL A 13 -9.441 1.346 5.804 1.00 0.00 C ATOM 186 C VAL A 13 -8.222 0.526 5.388 1.00 0.00 C ATOM 187 O VAL A 13 -7.656 0.738 4.317 1.00 0.00 O ATOM 188 CB VAL A 13 -10.168 1.838 4.539 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.735 0.664 3.758 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.266 2.826 4.906 1.00 0.00 C ATOM 0 H VAL A 13 -8.218 2.956 6.359 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.120 0.720 6.383 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.447 2.351 3.903 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.245 1.032 2.868 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.924 -0.002 3.463 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.443 0.119 4.383 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.769 3.164 4.000 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.988 2.340 5.563 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.828 3.683 5.418 1.00 0.00 H new ATOM 200 N PRO A 14 -7.801 -0.428 6.237 1.00 0.00 N ATOM 201 CA PRO A 14 -6.645 -1.282 5.953 1.00 0.00 C ATOM 202 C PRO A 14 -6.927 -2.292 4.848 1.00 0.00 C ATOM 203 O PRO A 14 -8.081 -2.559 4.517 1.00 0.00 O ATOM 204 CB PRO A 14 -6.397 -2.001 7.280 1.00 0.00 C ATOM 205 CG PRO A 14 -7.722 -2.010 7.962 1.00 0.00 C ATOM 206 CD PRO A 14 -8.422 -0.748 7.538 1.00 0.00 C ATOM 0 HA PRO A 14 -5.791 -0.704 5.600 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.029 -3.014 7.118 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.648 -1.481 7.878 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.300 -2.890 7.678 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.602 -2.043 9.045 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.497 -0.898 7.443 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.275 0.054 8.261 1.00 0.00 H new ATOM 214 N CYS A 15 -5.865 -2.846 4.275 1.00 0.00 N ATOM 215 CA CYS A 15 -5.998 -3.825 3.202 1.00 0.00 C ATOM 216 C CYS A 15 -6.698 -5.091 3.687 1.00 0.00 C ATOM 217 O CYS A 15 -6.453 -5.564 4.796 1.00 0.00 O ATOM 218 CB CYS A 15 -4.625 -4.181 2.633 1.00 0.00 C ATOM 219 SG CYS A 15 -4.690 -5.069 1.046 1.00 0.00 S ATOM 0 H CYS A 15 -4.902 -2.634 4.535 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.608 -3.375 2.419 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.049 -3.265 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.090 -4.793 3.359 1.00 0.00 H new ATOM 224 N CYS A 16 -7.565 -5.636 2.840 1.00 0.00 N ATOM 225 CA CYS A 16 -8.301 -6.854 3.163 1.00 0.00 C ATOM 226 C CYS A 16 -7.392 -8.086 3.127 1.00 0.00 C ATOM 227 O CYS A 16 -7.822 -9.189 3.465 1.00 0.00 O ATOM 228 CB CYS A 16 -9.462 -7.037 2.186 1.00 0.00 C ATOM 229 SG CYS A 16 -11.092 -7.280 2.972 1.00 0.00 S ATOM 0 H CYS A 16 -7.776 -5.251 1.919 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.689 -6.751 4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.514 -6.163 1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.250 -7.895 1.548 1.00 0.00 H new ATOM 234 N ASP A 17 -6.142 -7.901 2.705 1.00 0.00 N ATOM 235 CA ASP A 17 -5.195 -9.010 2.616 1.00 0.00 C ATOM 236 C ASP A 17 -4.328 -9.115 3.872 1.00 0.00 C ATOM 237 O ASP A 17 -3.888 -8.104 4.425 1.00 0.00 O ATOM 238 CB ASP A 17 -4.306 -8.846 1.383 1.00 0.00 C ATOM 239 CG ASP A 17 -4.981 -9.332 0.115 1.00 0.00 C ATOM 240 OD1 ASP A 17 -6.101 -8.866 -0.178 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.388 -10.178 -0.586 1.00 0.00 O ATOM 0 H ASP A 17 -5.763 -6.998 2.421 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.772 -9.931 2.529 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.038 -7.796 1.269 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.378 -9.398 1.532 1.00 0.00 H new ATOM 246 N PRO A 18 -4.058 -10.352 4.335 1.00 0.00 N ATOM 247 CA PRO A 18 -3.232 -10.588 5.521 1.00 0.00 C ATOM 248 C PRO A 18 -1.861 -9.936 5.397 1.00 0.00 C ATOM 249 O PRO A 18 -1.209 -10.030 4.357 1.00 0.00 O ATOM 250 CB PRO A 18 -3.097 -12.116 5.584 1.00 0.00 C ATOM 251 CG PRO A 18 -3.520 -12.606 4.239 1.00 0.00 C ATOM 252 CD PRO A 18 -4.523 -11.611 3.734 1.00 0.00 C ATOM 0 HA PRO A 18 -3.679 -10.160 6.418 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.071 -12.411 5.805 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.726 -12.534 6.370 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.667 -12.678 3.564 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.958 -13.602 4.306 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.532 -11.561 2.645 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.536 -11.861 4.050 1.00 0.00 H new ATOM 260 N CYS A 19 -1.434 -9.265 6.461 1.00 0.00 N ATOM 261 CA CYS A 19 -0.143 -8.586 6.469 1.00 0.00 C ATOM 262 C CYS A 19 -0.111 -7.455 5.438 1.00 0.00 C ATOM 263 O CYS A 19 0.954 -6.919 5.129 1.00 0.00 O ATOM 264 CB CYS A 19 0.986 -9.581 6.190 1.00 0.00 C ATOM 265 SG CYS A 19 2.660 -8.874 6.341 1.00 0.00 S ATOM 0 H CYS A 19 -1.963 -9.177 7.329 1.00 0.00 H new ATOM 0 HA CYS A 19 0.002 -8.153 7.459 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.895 -10.420 6.880 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.862 -9.981 5.184 1.00 0.00 H new ATOM 270 N ALA A 20 -1.278 -7.087 4.912 1.00 0.00 N ATOM 271 CA ALA A 20 -1.360 -6.017 3.927 1.00 0.00 C ATOM 272 C ALA A 20 -1.956 -4.757 4.542 1.00 0.00 C ATOM 273 O ALA A 20 -2.962 -4.817 5.249 1.00 0.00 O ATOM 274 CB ALA A 20 -2.181 -6.465 2.727 1.00 0.00 C ATOM 0 H ALA A 20 -2.173 -7.513 5.151 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.350 -5.784 3.591 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.234 -5.655 1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.711 -7.335 2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.188 -6.726 3.052 1.00 0.00 H new ATOM 280 N THR A 21 -1.329 -3.617 4.274 1.00 0.00 N ATOM 281 CA THR A 21 -1.805 -2.343 4.807 1.00 0.00 C ATOM 282 C THR A 21 -1.685 -1.238 3.764 1.00 0.00 C ATOM 283 O THR A 21 -0.875 -1.326 2.843 1.00 0.00 O ATOM 284 CB THR A 21 -1.016 -1.965 6.062 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.534 -0.781 6.640 1.00 0.00 O ATOM 286 CG2 THR A 21 0.457 -1.741 5.799 1.00 0.00 C ATOM 0 H THR A 21 -0.493 -3.547 3.693 1.00 0.00 H new ATOM 0 HA THR A 21 -2.857 -2.457 5.069 1.00 0.00 H new ATOM 0 HB THR A 21 -1.122 -2.814 6.737 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.018 -0.556 7.442 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.957 -1.476 6.731 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.898 -2.653 5.397 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.579 -0.932 5.079 1.00 0.00 H new ATOM 294 N CYS A 22 -2.496 -0.197 3.911 1.00 0.00 N ATOM 295 CA CYS A 22 -2.474 0.921 2.976 1.00 0.00 C ATOM 296 C CYS A 22 -1.213 1.757 3.154 1.00 0.00 C ATOM 297 O CYS A 22 -0.709 1.913 4.269 1.00 0.00 O ATOM 298 CB CYS A 22 -3.709 1.799 3.157 1.00 0.00 C ATOM 299 SG CYS A 22 -3.975 2.988 1.801 1.00 0.00 S ATOM 0 H CYS A 22 -3.175 -0.104 4.666 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.478 0.510 1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.588 1.160 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.619 2.347 4.095 1.00 0.00 H new ATOM 304 N TYR A 23 -0.707 2.293 2.050 1.00 0.00 N ATOM 305 CA TYR A 23 0.495 3.116 2.077 1.00 0.00 C ATOM 306 C TYR A 23 0.403 4.232 1.042 1.00 0.00 C ATOM 307 O TYR A 23 0.010 4.001 -0.103 1.00 0.00 O ATOM 308 CB TYR A 23 1.733 2.254 1.815 1.00 0.00 C ATOM 309 CG TYR A 23 3.015 3.047 1.683 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.531 3.754 2.761 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.707 3.086 0.480 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.702 4.480 2.644 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.878 3.809 0.354 1.00 0.00 C ATOM 314 CZ TYR A 23 5.372 4.504 1.438 1.00 0.00 C ATOM 315 OH TYR A 23 6.537 5.224 1.317 1.00 0.00 O ATOM 0 H TYR A 23 -1.112 2.172 1.122 1.00 0.00 H new ATOM 0 HA TYR A 23 0.582 3.567 3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.843 1.537 2.628 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.577 1.679 0.902 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.009 3.737 3.706 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.324 2.543 -0.371 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.090 5.025 3.492 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.404 3.830 -0.589 1.00 0.00 H new ATOM 0 HH TYR A 23 6.883 5.136 0.404 1.00 0.00 H new ATOM 325 N CYS A 24 0.767 5.442 1.455 1.00 0.00 N ATOM 326 CA CYS A 24 0.724 6.597 0.567 1.00 0.00 C ATOM 327 C CYS A 24 2.106 6.896 -0.007 1.00 0.00 C ATOM 328 O CYS A 24 3.107 6.862 0.710 1.00 0.00 O ATOM 329 CB CYS A 24 0.196 7.822 1.315 1.00 0.00 C ATOM 330 SG CYS A 24 -1.286 7.495 2.324 1.00 0.00 S ATOM 0 H CYS A 24 1.095 5.647 2.399 1.00 0.00 H new ATOM 0 HA CYS A 24 0.050 6.364 -0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.985 8.208 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.035 8.604 0.592 1.00 0.00 H new ATOM 335 N ARG A 25 2.153 7.193 -1.302 1.00 0.00 N ATOM 336 CA ARG A 25 3.414 7.504 -1.966 1.00 0.00 C ATOM 337 C ARG A 25 3.930 8.878 -1.554 1.00 0.00 C ATOM 338 O ARG A 25 5.071 9.239 -1.841 1.00 0.00 O ATOM 339 CB ARG A 25 3.249 7.434 -3.479 1.00 0.00 C ATOM 340 CG ARG A 25 4.106 6.364 -4.136 1.00 0.00 C ATOM 341 CD ARG A 25 5.344 6.960 -4.786 1.00 0.00 C ATOM 342 NE ARG A 25 5.827 6.143 -5.897 1.00 0.00 N ATOM 343 CZ ARG A 25 6.670 6.580 -6.829 1.00 0.00 C ATOM 344 NH1 ARG A 25 7.124 7.827 -6.788 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.059 5.772 -7.804 1.00 0.00 N ATOM 0 H ARG A 25 1.335 7.225 -1.911 1.00 0.00 H new ATOM 0 HA ARG A 25 4.148 6.760 -1.656 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.202 7.243 -3.713 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.500 8.404 -3.909 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.405 5.627 -3.390 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.518 5.837 -4.887 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.117 7.963 -5.146 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.132 7.060 -4.040 1.00 0.00 H new ATOM 0 HE ARG A 25 5.498 5.180 -5.962 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.827 8.454 -6.040 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.770 8.158 -7.504 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.712 4.813 -7.841 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.705 6.108 -8.518 1.00 0.00 H new ATOM 359 N PHE A 26 3.083 9.635 -0.871 1.00 0.00 N ATOM 360 CA PHE A 26 3.439 10.963 -0.405 1.00 0.00 C ATOM 361 C PHE A 26 2.770 11.237 0.940 1.00 0.00 C ATOM 362 O PHE A 26 2.458 10.303 1.680 1.00 0.00 O ATOM 363 CB PHE A 26 3.023 12.013 -1.441 1.00 0.00 C ATOM 364 CG PHE A 26 4.101 13.013 -1.756 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.908 13.525 -0.751 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.308 13.440 -3.058 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.899 14.444 -1.039 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.297 14.360 -3.351 1.00 0.00 C ATOM 369 CZ PHE A 26 6.093 14.861 -2.342 1.00 0.00 C ATOM 0 H PHE A 26 2.136 9.346 -0.627 1.00 0.00 H new ATOM 0 HA PHE A 26 4.520 11.020 -0.274 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.730 11.507 -2.361 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.144 12.543 -1.075 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.760 13.202 0.269 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.690 13.050 -3.853 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.521 14.835 -0.247 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.446 14.686 -4.370 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.867 15.579 -2.570 1.00 0.00 H new ATOM 379 N PHE A 27 2.543 12.506 1.254 1.00 0.00 N ATOM 380 CA PHE A 27 1.907 12.879 2.498 1.00 0.00 C ATOM 381 C PHE A 27 0.557 12.183 2.635 1.00 0.00 C ATOM 382 O PHE A 27 0.377 11.317 3.492 1.00 0.00 O ATOM 383 CB PHE A 27 1.731 14.399 2.563 1.00 0.00 C ATOM 384 CG PHE A 27 2.260 15.153 1.372 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.475 15.330 0.244 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.540 15.685 1.385 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.958 16.021 -0.852 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.028 16.377 0.292 1.00 0.00 C ATOM 389 CZ PHE A 27 3.236 16.547 -0.827 1.00 0.00 C ATOM 0 H PHE A 27 2.794 13.294 0.657 1.00 0.00 H new ATOM 0 HA PHE A 27 2.543 12.563 3.325 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.670 14.622 2.673 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.229 14.769 3.459 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.475 14.924 0.221 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.163 15.558 2.258 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.337 16.150 -1.727 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.028 16.784 0.313 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.615 17.090 -1.681 1.00 0.00 H new ATOM 399 N ASN A 28 -0.386 12.563 1.780 1.00 0.00 N ATOM 400 CA ASN A 28 -1.719 11.974 1.795 1.00 0.00 C ATOM 401 C ASN A 28 -2.389 12.116 0.433 1.00 0.00 C ATOM 402 O ASN A 28 -3.163 13.046 0.209 1.00 0.00 O ATOM 403 CB ASN A 28 -2.580 12.632 2.870 1.00 0.00 C ATOM 404 CG ASN A 28 -1.941 12.571 4.244 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.078 11.581 4.961 1.00 0.00 O ATOM 406 ND2 ASN A 28 -1.237 13.634 4.616 1.00 0.00 N ATOM 0 H ASN A 28 -0.251 13.279 1.066 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.617 10.913 2.023 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.758 13.673 2.601 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.553 12.141 2.903 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.783 13.651 5.529 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.150 14.433 3.988 1.00 0.00 H new ATOM 413 N ALA A 29 -2.087 11.196 -0.480 1.00 0.00 N ATOM 414 CA ALA A 29 -2.668 11.241 -1.818 1.00 0.00 C ATOM 415 C ALA A 29 -2.790 9.847 -2.430 1.00 0.00 C ATOM 416 O ALA A 29 -3.878 9.273 -2.472 1.00 0.00 O ATOM 417 CB ALA A 29 -1.835 12.142 -2.720 1.00 0.00 C ATOM 0 H ALA A 29 -1.449 10.417 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.674 11.650 -1.729 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.277 12.169 -3.716 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.812 13.150 -2.306 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.819 11.753 -2.784 1.00 0.00 H new ATOM 423 N PHE A 30 -1.673 9.312 -2.913 1.00 0.00 N ATOM 424 CA PHE A 30 -1.666 7.990 -3.532 1.00 0.00 C ATOM 425 C PHE A 30 -1.549 6.890 -2.481 1.00 0.00 C ATOM 426 O PHE A 30 -0.500 6.262 -2.340 1.00 0.00 O ATOM 427 CB PHE A 30 -0.514 7.883 -4.533 1.00 0.00 C ATOM 428 CG PHE A 30 -0.839 8.449 -5.885 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.942 7.998 -6.593 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.043 9.434 -6.447 1.00 0.00 C ATOM 431 CE1 PHE A 30 -2.243 8.518 -7.838 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.339 9.958 -7.691 1.00 0.00 C ATOM 433 CZ PHE A 30 -1.440 9.499 -8.387 1.00 0.00 C ATOM 0 H PHE A 30 -0.763 9.772 -2.888 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.612 7.858 -4.058 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.356 8.402 -4.130 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.236 6.835 -4.644 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.573 7.232 -6.167 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.819 9.797 -5.907 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.105 8.158 -8.381 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.290 10.725 -8.118 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.673 9.907 -9.360 1.00 0.00 H new ATOM 443 N CYS A 31 -2.634 6.664 -1.745 1.00 0.00 N ATOM 444 CA CYS A 31 -2.652 5.640 -0.706 1.00 0.00 C ATOM 445 C CYS A 31 -3.345 4.369 -1.190 1.00 0.00 C ATOM 446 O CYS A 31 -4.550 4.364 -1.443 1.00 0.00 O ATOM 447 CB CYS A 31 -3.356 6.170 0.545 1.00 0.00 C ATOM 448 SG CYS A 31 -2.824 7.840 1.046 1.00 0.00 S ATOM 0 H CYS A 31 -3.510 7.175 -1.849 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.618 5.393 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.431 6.181 0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.177 5.480 1.370 1.00 0.00 H new ATOM 453 N TYR A 32 -2.576 3.289 -1.307 1.00 0.00 N ATOM 454 CA TYR A 32 -3.121 2.010 -1.754 1.00 0.00 C ATOM 455 C TYR A 32 -2.586 0.862 -0.901 1.00 0.00 C ATOM 456 O TYR A 32 -1.629 1.029 -0.146 1.00 0.00 O ATOM 457 CB TYR A 32 -2.801 1.756 -3.233 1.00 0.00 C ATOM 458 CG TYR A 32 -1.757 2.685 -3.814 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.408 2.505 -3.539 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.123 3.736 -4.645 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.549 3.350 -4.071 1.00 0.00 C ATOM 462 CE2 TYR A 32 -1.174 4.584 -5.182 1.00 0.00 C ATOM 463 CZ TYR A 32 0.159 4.387 -4.892 1.00 0.00 C ATOM 464 OH TYR A 32 1.106 5.230 -5.426 1.00 0.00 O ATOM 0 H TYR A 32 -1.577 3.274 -1.099 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.204 2.058 -1.639 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.459 0.727 -3.347 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.719 1.852 -3.813 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.101 1.691 -2.899 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.167 3.893 -4.875 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.594 3.199 -3.845 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.475 5.397 -5.826 1.00 0.00 H new ATOM 0 HH TYR A 32 0.709 5.747 -6.158 1.00 0.00 H new ATOM 474 N CYS A 33 -3.217 -0.302 -1.025 1.00 0.00 N ATOM 475 CA CYS A 33 -2.812 -1.480 -0.265 1.00 0.00 C ATOM 476 C CYS A 33 -1.381 -1.891 -0.598 1.00 0.00 C ATOM 477 O CYS A 33 -0.920 -1.732 -1.728 1.00 0.00 O ATOM 478 CB CYS A 33 -3.773 -2.644 -0.543 1.00 0.00 C ATOM 479 SG CYS A 33 -3.154 -4.279 -0.018 1.00 0.00 S ATOM 0 H CYS A 33 -4.012 -0.455 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.851 -1.226 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.718 -2.447 -0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.985 -2.676 -1.612 1.00 0.00 H new ATOM 484 N ARG A 34 -0.691 -2.437 0.399 1.00 0.00 N ATOM 485 CA ARG A 34 0.682 -2.895 0.229 1.00 0.00 C ATOM 486 C ARG A 34 0.900 -4.204 0.987 1.00 0.00 C ATOM 487 O ARG A 34 0.606 -4.295 2.180 1.00 0.00 O ATOM 488 CB ARG A 34 1.675 -1.819 0.697 1.00 0.00 C ATOM 489 CG ARG A 34 2.086 -1.934 2.160 1.00 0.00 C ATOM 490 CD ARG A 34 2.857 -0.706 2.619 1.00 0.00 C ATOM 491 NE ARG A 34 4.244 -1.019 2.953 1.00 0.00 N ATOM 492 CZ ARG A 34 4.636 -1.495 4.133 1.00 0.00 C ATOM 493 NH1 ARG A 34 3.750 -1.716 5.096 1.00 0.00 N ATOM 494 NH2 ARG A 34 5.918 -1.749 4.352 1.00 0.00 N ATOM 0 H ARG A 34 -1.064 -2.573 1.338 1.00 0.00 H new ATOM 0 HA ARG A 34 0.859 -3.077 -0.831 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.569 -1.873 0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.231 -0.837 0.533 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.198 -2.061 2.780 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.701 -2.824 2.298 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.836 0.049 1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.364 -0.274 3.490 1.00 0.00 H new ATOM 0 HE ARG A 34 4.956 -0.863 2.239 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.762 -1.521 4.934 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.057 -2.081 5.998 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.604 -1.580 3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.218 -2.114 5.256 1.00 0.00 H new ATOM 508 N LYS A 35 1.406 -5.214 0.284 1.00 0.00 N ATOM 509 CA LYS A 35 1.652 -6.521 0.888 1.00 0.00 C ATOM 510 C LYS A 35 3.011 -6.577 1.587 1.00 0.00 C ATOM 511 O LYS A 35 3.503 -7.658 1.906 1.00 0.00 O ATOM 512 CB LYS A 35 1.574 -7.620 -0.175 1.00 0.00 C ATOM 513 CG LYS A 35 0.506 -7.378 -1.232 1.00 0.00 C ATOM 514 CD LYS A 35 1.120 -6.987 -2.569 1.00 0.00 C ATOM 515 CE LYS A 35 0.502 -5.710 -3.121 1.00 0.00 C ATOM 516 NZ LYS A 35 -0.400 -5.979 -4.276 1.00 0.00 N ATOM 0 H LYS A 35 1.654 -5.153 -0.704 1.00 0.00 H new ATOM 0 HA LYS A 35 0.879 -6.683 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.544 -7.708 -0.665 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.377 -8.573 0.315 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.095 -8.279 -1.356 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.168 -6.590 -0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.195 -6.849 -2.449 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.980 -7.797 -3.284 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.059 -5.209 -2.332 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.294 -5.029 -3.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.040 -5.489 -5.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.435 -7.002 -4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.356 -5.634 -4.057 1.00 0.00 H new ATOM 530 N LEU A 36 3.617 -5.416 1.824 1.00 0.00 N ATOM 531 CA LEU A 36 4.910 -5.356 2.483 1.00 0.00 C ATOM 532 C LEU A 36 5.968 -6.088 1.675 1.00 0.00 C ATOM 533 O LEU A 36 5.945 -7.313 1.557 1.00 0.00 O ATOM 534 CB LEU A 36 4.818 -5.939 3.891 1.00 0.00 C ATOM 535 CG LEU A 36 4.472 -4.913 4.967 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.127 -5.235 5.604 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.565 -4.851 6.024 1.00 0.00 C ATOM 0 H LEU A 36 3.230 -4.507 1.568 1.00 0.00 H new ATOM 0 HA LEU A 36 5.204 -4.309 2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.064 -6.726 3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.770 -6.407 4.142 1.00 0.00 H new ATOM 0 HG LEU A 36 4.400 -3.934 4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.899 -4.492 6.368 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.350 -5.220 4.840 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.168 -6.224 6.060 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.298 -4.114 6.781 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.674 -5.829 6.493 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.507 -4.566 5.557 1.00 0.00 H new ATOM 549 N GLY A 37 6.893 -5.322 1.118 1.00 0.00 N ATOM 550 CA GLY A 37 7.957 -5.897 0.317 1.00 0.00 C ATOM 551 C GLY A 37 9.126 -6.379 1.156 1.00 0.00 C ATOM 552 O GLY A 37 10.276 -6.030 0.889 1.00 0.00 O ATOM 0 H GLY A 37 6.927 -4.306 1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.561 -6.732 -0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.310 -5.154 -0.398 1.00 0.00 H new ATOM 556 N THR A 38 8.832 -7.188 2.170 1.00 0.00 N ATOM 557 CA THR A 38 9.868 -7.722 3.046 1.00 0.00 C ATOM 558 C THR A 38 10.368 -9.066 2.528 1.00 0.00 C ATOM 559 O THR A 38 10.021 -10.117 3.065 1.00 0.00 O ATOM 560 CB THR A 38 9.336 -7.873 4.472 1.00 0.00 C ATOM 561 OG1 THR A 38 8.112 -8.588 4.479 1.00 0.00 O ATOM 562 CG2 THR A 38 9.100 -6.549 5.165 1.00 0.00 C ATOM 0 H THR A 38 7.886 -7.487 2.404 1.00 0.00 H new ATOM 0 HA THR A 38 10.702 -7.021 3.055 1.00 0.00 H new ATOM 0 HB THR A 38 10.111 -8.415 5.014 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.863 -8.800 5.403 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.723 -6.728 6.172 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.037 -5.996 5.221 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.369 -5.969 4.602 1.00 0.00 H new ATOM 570 N ALA A 39 11.184 -9.023 1.480 1.00 0.00 N ATOM 571 CA ALA A 39 11.730 -10.238 0.887 1.00 0.00 C ATOM 572 C ALA A 39 12.590 -11.008 1.886 1.00 0.00 C ATOM 573 O ALA A 39 12.853 -12.197 1.705 1.00 0.00 O ATOM 574 CB ALA A 39 12.536 -9.902 -0.358 1.00 0.00 C ATOM 0 H ALA A 39 11.482 -8.160 1.024 1.00 0.00 H new ATOM 0 HA ALA A 39 10.894 -10.878 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.937 -10.819 -0.790 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.892 -9.409 -1.086 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.357 -9.237 -0.091 1.00 0.00 H new ATOM 580 N MET A 40 13.025 -10.324 2.936 1.00 0.00 N ATOM 581 CA MET A 40 13.853 -10.943 3.963 1.00 0.00 C ATOM 582 C MET A 40 12.989 -11.650 5.002 1.00 0.00 C ATOM 583 O MET A 40 13.381 -12.675 5.558 1.00 0.00 O ATOM 584 CB MET A 40 14.733 -9.892 4.643 1.00 0.00 C ATOM 585 CG MET A 40 16.052 -10.443 5.157 1.00 0.00 C ATOM 586 SD MET A 40 17.330 -10.487 3.885 1.00 0.00 S ATOM 587 CE MET A 40 17.514 -8.741 3.532 1.00 0.00 C ATOM 0 H MET A 40 12.818 -9.339 3.099 1.00 0.00 H new ATOM 0 HA MET A 40 14.492 -11.683 3.482 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.936 -9.088 3.936 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.183 -9.453 5.476 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.396 -9.832 5.991 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.895 -11.450 5.543 1.00 0.00 H new ATOM 0 HE1 MET A 40 18.571 -8.476 3.549 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.101 -8.523 2.547 1.00 0.00 H new ATOM 0 HE3 MET A 40 16.982 -8.160 4.285 1.00 0.00 H new ATOM 597 N ASN A 41 11.809 -11.093 5.259 1.00 0.00 N ATOM 598 CA ASN A 41 10.887 -11.669 6.231 1.00 0.00 C ATOM 599 C ASN A 41 9.438 -11.367 5.854 1.00 0.00 C ATOM 600 O ASN A 41 8.736 -10.652 6.570 1.00 0.00 O ATOM 601 CB ASN A 41 11.190 -11.131 7.631 1.00 0.00 C ATOM 602 CG ASN A 41 10.980 -12.174 8.710 1.00 0.00 C ATOM 603 OD1 ASN A 41 9.905 -12.766 8.818 1.00 0.00 O ATOM 604 ND2 ASN A 41 12.008 -12.406 9.517 1.00 0.00 N ATOM 0 H ASN A 41 11.469 -10.244 4.808 1.00 0.00 H new ATOM 0 HA ASN A 41 11.023 -12.751 6.229 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.221 -10.778 7.666 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.552 -10.271 7.832 1.00 0.00 H new ATOM 0 HD21 ASN A 41 11.925 -13.098 10.262 1.00 0.00 H new ATOM 0 HD22 ASN A 41 12.881 -11.893 9.392 1.00 0.00 H new ATOM 611 N PRO A 42 8.968 -11.910 4.717 1.00 0.00 N ATOM 612 CA PRO A 42 7.599 -11.696 4.247 1.00 0.00 C ATOM 613 C PRO A 42 6.589 -12.574 4.981 1.00 0.00 C ATOM 614 O PRO A 42 6.934 -13.639 5.492 1.00 0.00 O ATOM 615 CB PRO A 42 7.678 -12.087 2.773 1.00 0.00 C ATOM 616 CG PRO A 42 8.747 -13.125 2.718 1.00 0.00 C ATOM 617 CD PRO A 42 9.737 -12.775 3.800 1.00 0.00 C ATOM 0 HA PRO A 42 7.259 -10.675 4.417 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.726 -12.479 2.415 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.925 -11.229 2.148 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.331 -14.120 2.879 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.228 -13.135 1.740 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.107 -13.666 4.307 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.605 -12.256 3.395 1.00 0.00 H new ATOM 625 N CYS A 43 5.340 -12.120 5.028 1.00 0.00 N ATOM 626 CA CYS A 43 4.283 -12.841 5.684 1.00 0.00 C ATOM 627 C CYS A 43 3.728 -13.928 4.779 1.00 0.00 C ATOM 628 O CYS A 43 4.432 -14.863 4.397 1.00 0.00 O ATOM 629 CB CYS A 43 3.195 -11.851 6.069 1.00 0.00 C ATOM 630 SG CYS A 43 3.789 -10.416 7.023 1.00 0.00 S ATOM 0 H CYS A 43 5.044 -11.239 4.608 1.00 0.00 H new ATOM 0 HA CYS A 43 4.670 -13.330 6.578 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.708 -11.493 5.162 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.436 -12.372 6.653 1.00 0.00 H new ATOM 635 N SER A 44 2.461 -13.794 4.446 1.00 0.00 N ATOM 636 CA SER A 44 1.786 -14.750 3.592 1.00 0.00 C ATOM 637 C SER A 44 2.078 -14.475 2.121 1.00 0.00 C ATOM 638 O SER A 44 1.516 -13.556 1.527 1.00 0.00 O ATOM 639 CB SER A 44 0.276 -14.715 3.841 1.00 0.00 C ATOM 640 OG SER A 44 -0.308 -13.558 3.266 1.00 0.00 O ATOM 0 H SER A 44 1.872 -13.022 4.758 1.00 0.00 H new ATOM 0 HA SER A 44 2.164 -15.743 3.837 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.186 -15.608 3.419 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.080 -14.731 4.913 1.00 0.00 H new ATOM 0 HG SER A 44 0.131 -13.360 2.413 1.00 0.00 H new ATOM 646 N ARG A 45 2.966 -15.277 1.540 1.00 0.00 N ATOM 647 CA ARG A 45 3.335 -15.119 0.138 1.00 0.00 C ATOM 648 C ARG A 45 3.842 -16.435 -0.443 1.00 0.00 C ATOM 649 O ARG A 45 4.688 -16.446 -1.338 1.00 0.00 O ATOM 650 CB ARG A 45 4.406 -14.036 -0.009 1.00 0.00 C ATOM 651 CG ARG A 45 4.149 -13.082 -1.164 1.00 0.00 C ATOM 652 CD ARG A 45 2.973 -12.162 -0.877 1.00 0.00 C ATOM 653 NE ARG A 45 3.035 -11.599 0.469 1.00 0.00 N ATOM 654 CZ ARG A 45 3.908 -10.666 0.843 1.00 0.00 C ATOM 655 NH1 ARG A 45 4.791 -10.188 -0.023 1.00 0.00 N ATOM 656 NH2 ARG A 45 3.898 -10.212 2.089 1.00 0.00 N ATOM 0 H ARG A 45 3.442 -16.042 2.018 1.00 0.00 H new ATOM 0 HA ARG A 45 2.445 -14.818 -0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 45 4.464 -13.465 0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.376 -14.512 -0.151 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.042 -12.485 -1.350 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.953 -13.653 -2.072 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.958 -11.353 -1.608 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.042 -12.716 -0.996 1.00 0.00 H new ATOM 0 HE ARG A 45 2.370 -11.941 1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.804 -10.535 -0.982 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.457 -9.473 0.270 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.222 -10.578 2.760 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.566 -9.497 2.377 1.00 0.00 H new ATOM 670 N THR A 46 3.320 -17.544 0.071 1.00 0.00 N ATOM 671 CA THR A 46 3.718 -18.866 -0.397 1.00 0.00 C ATOM 672 C THR A 46 2.797 -19.351 -1.511 1.00 0.00 C ATOM 673 O THR A 46 2.667 -20.582 -1.675 1.00 0.00 O ATOM 674 CB THR A 46 3.709 -19.864 0.761 1.00 0.00 C ATOM 675 OG1 THR A 46 4.294 -19.295 1.919 1.00 0.00 O ATOM 676 CG2 THR A 46 4.453 -21.146 0.454 1.00 0.00 C ATOM 677 OXT THR A 46 2.211 -18.496 -2.208 1.00 0.00 O ATOM 0 H THR A 46 2.620 -17.553 0.813 1.00 0.00 H new ATOM 0 HA THR A 46 4.730 -18.793 -0.796 1.00 0.00 H new ATOM 0 HB THR A 46 2.658 -20.103 0.926 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.277 -19.949 2.649 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.407 -21.809 1.318 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.994 -21.636 -0.404 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.494 -20.917 0.227 1.00 0.00 H new TER 685 THR A 46