USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 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 23 TYR OH : rot 180:sc= 1.02 USER MOD Set 1.2: A 32 TYR OH : rot 79:sc= 1.3 USER MOD Single : A 1 CYS N :NH3+ 125:sc= 1.04 (180deg=0.0961) USER MOD Single : A 5 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-0.62) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -1.13 K(o=-1.1,f=-0.042) USER MOD Single : A 12 GLN : amide:sc= -4.45! K(o=-4.4!,f=-1.5) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.32 X(o=-1.3,f=-1.7) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0866 USER MOD Single : A 40 MET CE :methyl -162:sc= -0.311 (180deg=-1.23) USER MOD Single : A 41 ASN : amide:sc= -0.116 K(o=-0.12,f=-0.71) USER MOD Single : A 44 SER OG : rot 110:sc= -0.416 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.700 -4.495 3.228 1.00 0.00 N ATOM 2 CA CYS A 1 -11.380 -3.809 3.226 1.00 0.00 C ATOM 3 C CYS A 1 -10.965 -3.430 1.805 1.00 0.00 C ATOM 4 O CYS A 1 -11.801 -3.362 0.904 1.00 0.00 O ATOM 5 CB CYS A 1 -10.318 -4.727 3.860 1.00 0.00 C ATOM 6 SG CYS A 1 -10.958 -6.246 4.646 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.613 -5.414 3.706 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.396 -3.908 3.731 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.016 -4.643 2.248 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.463 -2.893 3.811 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.602 -5.012 3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.769 -4.155 4.608 1.00 0.00 H new ATOM 11 N VAL A 2 -9.672 -3.189 1.611 1.00 0.00 N ATOM 12 CA VAL A 2 -9.151 -2.822 0.301 1.00 0.00 C ATOM 13 C VAL A 2 -8.652 -4.045 -0.448 1.00 0.00 C ATOM 14 O VAL A 2 -8.391 -5.089 0.149 1.00 0.00 O ATOM 15 CB VAL A 2 -8.009 -1.793 0.413 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.644 -1.241 -0.957 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.393 -0.668 1.362 1.00 0.00 C ATOM 0 H VAL A 2 -8.966 -3.242 2.346 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.975 -2.371 -0.253 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.133 -2.299 0.819 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.836 -0.517 -0.854 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.320 -2.057 -1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.514 -0.754 -1.397 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.574 0.048 1.428 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.285 -0.166 0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.595 -1.079 2.351 1.00 0.00 H new ATOM 27 N ARG A 3 -8.537 -3.915 -1.763 1.00 0.00 N ATOM 28 CA ARG A 3 -8.086 -5.019 -2.590 1.00 0.00 C ATOM 29 C ARG A 3 -6.567 -5.166 -2.537 1.00 0.00 C ATOM 30 O ARG A 3 -5.906 -4.577 -1.681 1.00 0.00 O ATOM 31 CB ARG A 3 -8.546 -4.820 -4.037 1.00 0.00 C ATOM 32 CG ARG A 3 -10.002 -4.405 -4.163 1.00 0.00 C ATOM 33 CD ARG A 3 -10.304 -3.849 -5.544 1.00 0.00 C ATOM 34 NE ARG A 3 -11.374 -2.854 -5.513 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.980 -2.383 -6.600 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.624 -2.810 -7.805 1.00 0.00 N ATOM 37 NH2 ARG A 3 -12.945 -1.481 -6.481 1.00 0.00 N ATOM 0 H ARG A 3 -8.749 -3.059 -2.275 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.528 -5.935 -2.198 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.919 -4.062 -4.507 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.393 -5.748 -4.589 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.645 -5.263 -3.967 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.234 -3.654 -3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.402 -3.398 -5.958 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.587 -4.665 -6.209 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.674 -2.500 -4.605 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.882 -3.503 -7.902 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.092 -2.445 -8.634 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.222 -1.149 -5.557 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.410 -1.119 -7.313 1.00 0.00 H new ATOM 51 N LEU A 4 -6.022 -5.961 -3.454 1.00 0.00 N ATOM 52 CA LEU A 4 -4.590 -6.197 -3.513 1.00 0.00 C ATOM 53 C LEU A 4 -3.839 -4.950 -3.974 1.00 0.00 C ATOM 54 O LEU A 4 -2.657 -4.783 -3.677 1.00 0.00 O ATOM 55 CB LEU A 4 -4.297 -7.357 -4.460 1.00 0.00 C ATOM 56 CG LEU A 4 -2.955 -8.041 -4.232 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.128 -9.302 -3.398 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.281 -8.360 -5.558 1.00 0.00 C ATOM 0 H LEU A 4 -6.558 -6.453 -4.169 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.246 -6.446 -2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.089 -8.099 -4.360 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.332 -6.989 -5.485 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.312 -7.354 -3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.157 -9.775 -3.247 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.559 -9.042 -2.431 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.791 -9.994 -3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.324 -8.848 -5.372 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.920 -9.024 -6.140 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.115 -7.437 -6.113 1.00 0.00 H new ATOM 70 N HIS A 5 -4.532 -4.075 -4.695 1.00 0.00 N ATOM 71 CA HIS A 5 -3.928 -2.851 -5.186 1.00 0.00 C ATOM 72 C HIS A 5 -4.988 -1.786 -5.451 1.00 0.00 C ATOM 73 O HIS A 5 -5.276 -1.450 -6.600 1.00 0.00 O ATOM 74 CB HIS A 5 -3.110 -3.114 -6.458 1.00 0.00 C ATOM 75 CG HIS A 5 -3.479 -4.381 -7.170 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.551 -5.216 -7.754 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.687 -4.957 -7.387 1.00 0.00 C ATOM 78 CE1 HIS A 5 -3.168 -6.248 -8.299 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.464 -6.115 -8.090 1.00 0.00 N ATOM 0 H HIS A 5 -5.512 -4.195 -4.950 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.254 -2.482 -4.413 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.240 -2.275 -7.141 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.053 -3.151 -6.196 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.646 -4.576 -7.067 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.693 -7.062 -8.826 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.184 -6.767 -8.401 1.00 0.00 H new ATOM 88 N GLU A 6 -5.563 -1.256 -4.376 1.00 0.00 N ATOM 89 CA GLU A 6 -6.588 -0.225 -4.485 1.00 0.00 C ATOM 90 C GLU A 6 -6.386 0.850 -3.421 1.00 0.00 C ATOM 91 O GLU A 6 -5.750 0.609 -2.394 1.00 0.00 O ATOM 92 CB GLU A 6 -7.981 -0.843 -4.352 1.00 0.00 C ATOM 93 CG GLU A 6 -9.110 0.170 -4.443 1.00 0.00 C ATOM 94 CD GLU A 6 -9.142 0.887 -5.779 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.944 0.220 -6.816 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.367 2.116 -5.787 1.00 0.00 O ATOM 0 H GLU A 6 -5.336 -1.524 -3.418 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.502 0.240 -5.467 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.113 -1.592 -5.133 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.048 -1.364 -3.397 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -10.062 -0.337 -4.284 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.001 0.903 -3.644 1.00 0.00 H new ATOM 103 N SER A 7 -6.926 2.038 -3.673 1.00 0.00 N ATOM 104 CA SER A 7 -6.801 3.150 -2.739 1.00 0.00 C ATOM 105 C SER A 7 -7.723 2.967 -1.536 1.00 0.00 C ATOM 106 O SER A 7 -8.760 2.312 -1.631 1.00 0.00 O ATOM 107 CB SER A 7 -7.117 4.471 -3.442 1.00 0.00 C ATOM 108 OG SER A 7 -8.449 4.486 -3.926 1.00 0.00 O ATOM 0 H SER A 7 -7.455 2.255 -4.518 1.00 0.00 H new ATOM 0 HA SER A 7 -5.772 3.172 -2.380 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.969 5.299 -2.749 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.424 4.621 -4.270 1.00 0.00 H new ATOM 0 HG SER A 7 -8.626 5.342 -4.370 1.00 0.00 H new ATOM 114 N CYS A 8 -7.338 3.556 -0.408 1.00 0.00 N ATOM 115 CA CYS A 8 -8.128 3.465 0.817 1.00 0.00 C ATOM 116 C CYS A 8 -8.586 4.846 1.289 1.00 0.00 C ATOM 117 O CYS A 8 -9.253 4.960 2.316 1.00 0.00 O ATOM 118 CB CYS A 8 -7.316 2.782 1.919 1.00 0.00 C ATOM 119 SG CYS A 8 -5.833 3.707 2.431 1.00 0.00 S ATOM 0 H CYS A 8 -6.482 4.103 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.015 2.870 0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.956 2.633 2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.013 1.794 1.573 1.00 0.00 H new ATOM 124 N LEU A 9 -8.218 5.883 0.525 1.00 0.00 N ATOM 125 CA LEU A 9 -8.569 7.282 0.822 1.00 0.00 C ATOM 126 C LEU A 9 -9.059 7.489 2.258 1.00 0.00 C ATOM 127 O LEU A 9 -10.177 7.110 2.610 1.00 0.00 O ATOM 128 CB LEU A 9 -9.614 7.795 -0.181 1.00 0.00 C ATOM 129 CG LEU A 9 -11.052 7.315 0.042 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.965 7.848 -1.053 1.00 0.00 C ATOM 131 CD2 LEU A 9 -11.113 5.795 0.089 1.00 0.00 C ATOM 0 H LEU A 9 -7.663 5.776 -0.324 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.651 7.862 0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.608 8.885 -0.156 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.304 7.497 -1.183 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.396 7.701 1.002 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.983 7.498 -0.880 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.949 8.938 -1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.618 7.490 -2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.143 5.477 0.248 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.749 5.387 -0.854 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.491 5.431 0.906 1.00 0.00 H new ATOM 143 N GLY A 10 -8.213 8.102 3.080 1.00 0.00 N ATOM 144 CA GLY A 10 -8.574 8.357 4.464 1.00 0.00 C ATOM 145 C GLY A 10 -7.812 7.477 5.440 1.00 0.00 C ATOM 146 O GLY A 10 -7.764 7.766 6.636 1.00 0.00 O ATOM 0 H GLY A 10 -7.284 8.427 2.813 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.382 9.404 4.698 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.644 8.193 4.592 1.00 0.00 H new ATOM 150 N GLN A 11 -7.220 6.400 4.931 1.00 0.00 N ATOM 151 CA GLN A 11 -6.461 5.472 5.765 1.00 0.00 C ATOM 152 C GLN A 11 -7.368 4.710 6.731 1.00 0.00 C ATOM 153 O GLN A 11 -6.887 3.975 7.594 1.00 0.00 O ATOM 154 CB GLN A 11 -5.381 6.217 6.550 1.00 0.00 C ATOM 155 CG GLN A 11 -4.634 7.257 5.728 1.00 0.00 C ATOM 156 CD GLN A 11 -4.660 8.633 6.365 1.00 0.00 C ATOM 157 OE1 GLN A 11 -5.643 9.018 6.998 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.577 9.383 6.198 1.00 0.00 N ATOM 0 H GLN A 11 -7.251 6.148 3.943 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.990 4.749 5.100 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.841 6.707 7.408 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.665 5.494 6.942 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.599 6.939 5.601 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.075 7.313 4.733 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.785 9.023 5.666 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.537 10.319 6.602 1.00 0.00 H new ATOM 167 N GLN A 12 -8.681 4.880 6.583 1.00 0.00 N ATOM 168 CA GLN A 12 -9.641 4.199 7.443 1.00 0.00 C ATOM 169 C GLN A 12 -10.096 2.881 6.815 1.00 0.00 C ATOM 170 O GLN A 12 -11.121 2.321 7.205 1.00 0.00 O ATOM 171 CB GLN A 12 -10.861 5.090 7.729 1.00 0.00 C ATOM 172 CG GLN A 12 -10.788 6.490 7.130 1.00 0.00 C ATOM 173 CD GLN A 12 -11.409 6.575 5.748 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.027 7.579 5.395 1.00 0.00 O ATOM 175 NE2 GLN A 12 -11.251 5.519 4.954 1.00 0.00 N ATOM 0 H GLN A 12 -9.102 5.483 5.876 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.140 3.985 8.387 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.753 4.593 7.347 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.983 5.178 8.809 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.295 7.190 7.794 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.745 6.802 7.074 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.732 4.706 5.284 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -11.649 5.523 4.015 1.00 0.00 H new ATOM 184 N VAL A 13 -9.333 2.393 5.840 1.00 0.00 N ATOM 185 CA VAL A 13 -9.667 1.148 5.161 1.00 0.00 C ATOM 186 C VAL A 13 -8.412 0.333 4.861 1.00 0.00 C ATOM 187 O VAL A 13 -7.828 0.456 3.785 1.00 0.00 O ATOM 188 CB VAL A 13 -10.421 1.414 3.845 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.894 0.109 3.222 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.593 2.355 4.082 1.00 0.00 C ATOM 0 H VAL A 13 -8.481 2.842 5.504 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.312 0.582 5.833 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.734 1.893 3.147 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.424 0.320 2.293 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.034 -0.527 3.012 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.563 -0.403 3.914 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.114 2.531 3.141 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.281 1.906 4.799 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.225 3.302 4.476 1.00 0.00 H new ATOM 200 N PRO A 14 -7.981 -0.515 5.810 1.00 0.00 N ATOM 201 CA PRO A 14 -6.791 -1.353 5.635 1.00 0.00 C ATOM 202 C PRO A 14 -6.995 -2.424 4.573 1.00 0.00 C ATOM 203 O PRO A 14 -8.127 -2.780 4.245 1.00 0.00 O ATOM 204 CB PRO A 14 -6.592 -1.995 7.008 1.00 0.00 C ATOM 205 CG PRO A 14 -7.936 -1.954 7.653 1.00 0.00 C ATOM 206 CD PRO A 14 -8.621 -0.724 7.122 1.00 0.00 C ATOM 0 HA PRO A 14 -5.932 -0.772 5.298 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.230 -3.019 6.916 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.855 -1.448 7.596 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.509 -2.851 7.416 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.845 -1.911 8.738 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.696 -0.873 7.025 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.476 0.132 7.781 1.00 0.00 H new ATOM 214 N CYS A 15 -5.894 -2.935 4.034 1.00 0.00 N ATOM 215 CA CYS A 15 -5.960 -3.967 3.006 1.00 0.00 C ATOM 216 C CYS A 15 -6.579 -5.249 3.548 1.00 0.00 C ATOM 217 O CYS A 15 -6.236 -5.706 4.639 1.00 0.00 O ATOM 218 CB CYS A 15 -4.569 -4.264 2.449 1.00 0.00 C ATOM 219 SG CYS A 15 -4.589 -5.158 0.861 1.00 0.00 S ATOM 0 H CYS A 15 -4.948 -2.653 4.291 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.593 -3.589 2.204 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.031 -3.325 2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.013 -4.852 3.179 1.00 0.00 H new ATOM 224 N CYS A 16 -7.485 -5.829 2.771 1.00 0.00 N ATOM 225 CA CYS A 16 -8.148 -7.068 3.155 1.00 0.00 C ATOM 226 C CYS A 16 -7.191 -8.260 3.072 1.00 0.00 C ATOM 227 O CYS A 16 -7.543 -9.371 3.465 1.00 0.00 O ATOM 228 CB CYS A 16 -9.363 -7.312 2.261 1.00 0.00 C ATOM 229 SG CYS A 16 -10.918 -7.635 3.162 1.00 0.00 S ATOM 0 H CYS A 16 -7.778 -5.459 1.867 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.475 -6.967 4.190 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.505 -6.443 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.153 -8.160 1.609 1.00 0.00 H new ATOM 234 N ASP A 17 -5.984 -8.029 2.553 1.00 0.00 N ATOM 235 CA ASP A 17 -4.997 -9.095 2.418 1.00 0.00 C ATOM 236 C ASP A 17 -4.184 -9.266 3.704 1.00 0.00 C ATOM 237 O ASP A 17 -3.860 -8.288 4.382 1.00 0.00 O ATOM 238 CB ASP A 17 -4.062 -8.804 1.242 1.00 0.00 C ATOM 239 CG ASP A 17 -3.906 -9.997 0.320 1.00 0.00 C ATOM 240 OD1 ASP A 17 -4.915 -10.693 0.073 1.00 0.00 O ATOM 241 OD2 ASP A 17 -2.775 -10.236 -0.156 1.00 0.00 O ATOM 0 H ASP A 17 -5.670 -7.117 2.221 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.532 -10.026 2.229 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.449 -7.958 0.674 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.083 -8.512 1.623 1.00 0.00 H new ATOM 246 N PRO A 18 -3.837 -10.519 4.052 1.00 0.00 N ATOM 247 CA PRO A 18 -3.054 -10.814 5.255 1.00 0.00 C ATOM 248 C PRO A 18 -1.746 -10.033 5.291 1.00 0.00 C ATOM 249 O PRO A 18 -1.017 -9.978 4.300 1.00 0.00 O ATOM 250 CB PRO A 18 -2.781 -12.323 5.162 1.00 0.00 C ATOM 251 CG PRO A 18 -3.103 -12.699 3.754 1.00 0.00 C ATOM 252 CD PRO A 18 -4.166 -11.740 3.305 1.00 0.00 C ATOM 0 HA PRO A 18 -3.585 -10.530 6.163 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.742 -12.550 5.401 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.399 -12.878 5.868 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.220 -12.628 3.119 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.456 -13.729 3.696 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.135 -11.576 2.228 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.166 -12.103 3.543 1.00 0.00 H new ATOM 260 N CYS A 19 -1.453 -9.433 6.437 1.00 0.00 N ATOM 261 CA CYS A 19 -0.239 -8.659 6.610 1.00 0.00 C ATOM 262 C CYS A 19 -0.161 -7.500 5.612 1.00 0.00 C ATOM 263 O CYS A 19 0.904 -6.914 5.414 1.00 0.00 O ATOM 264 CB CYS A 19 0.977 -9.587 6.495 1.00 0.00 C ATOM 265 SG CYS A 19 1.865 -9.534 4.898 1.00 0.00 S ATOM 0 H CYS A 19 -2.048 -9.471 7.265 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.247 -8.210 7.603 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.680 -9.335 7.289 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.648 -10.611 6.673 1.00 0.00 H new ATOM 270 N ALA A 20 -1.292 -7.161 4.992 1.00 0.00 N ATOM 271 CA ALA A 20 -1.326 -6.066 4.031 1.00 0.00 C ATOM 272 C ALA A 20 -1.917 -4.809 4.658 1.00 0.00 C ATOM 273 O ALA A 20 -2.952 -4.861 5.322 1.00 0.00 O ATOM 274 CB ALA A 20 -2.119 -6.469 2.797 1.00 0.00 C ATOM 0 H ALA A 20 -2.188 -7.626 5.138 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.302 -5.845 3.731 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.135 -5.641 2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.651 -7.336 2.331 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.140 -6.719 3.086 1.00 0.00 H new ATOM 280 N THR A 21 -1.250 -3.679 4.447 1.00 0.00 N ATOM 281 CA THR A 21 -1.704 -2.409 4.995 1.00 0.00 C ATOM 282 C THR A 21 -1.634 -1.305 3.945 1.00 0.00 C ATOM 283 O THR A 21 -0.700 -1.255 3.145 1.00 0.00 O ATOM 284 CB THR A 21 -0.859 -2.027 6.212 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.407 -0.898 6.871 1.00 0.00 O ATOM 286 CG2 THR A 21 0.580 -1.702 5.868 1.00 0.00 C ATOM 0 H THR A 21 -0.392 -3.618 3.899 1.00 0.00 H new ATOM 0 HA THR A 21 -2.743 -2.524 5.303 1.00 0.00 H new ATOM 0 HB THR A 21 -0.872 -2.906 6.856 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.853 -0.671 7.647 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.121 -1.440 6.777 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.048 -2.570 5.405 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.607 -0.862 5.174 1.00 0.00 H new ATOM 294 N CYS A 22 -2.629 -0.425 3.951 1.00 0.00 N ATOM 295 CA CYS A 22 -2.678 0.679 3.000 1.00 0.00 C ATOM 296 C CYS A 22 -1.646 1.747 3.347 1.00 0.00 C ATOM 297 O CYS A 22 -1.700 2.350 4.418 1.00 0.00 O ATOM 298 CB CYS A 22 -4.076 1.295 2.974 1.00 0.00 C ATOM 299 SG CYS A 22 -4.294 2.594 1.714 1.00 0.00 S ATOM 0 H CYS A 22 -3.412 -0.455 4.604 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.444 0.283 2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.806 0.505 2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.294 1.716 3.956 1.00 0.00 H new ATOM 304 N TYR A 23 -0.705 1.975 2.435 1.00 0.00 N ATOM 305 CA TYR A 23 0.337 2.972 2.650 1.00 0.00 C ATOM 306 C TYR A 23 0.216 4.114 1.642 1.00 0.00 C ATOM 307 O TYR A 23 -0.342 3.940 0.558 1.00 0.00 O ATOM 308 CB TYR A 23 1.726 2.320 2.569 1.00 0.00 C ATOM 309 CG TYR A 23 2.356 2.358 1.191 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.671 1.888 0.079 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.638 2.863 1.006 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.243 1.920 -1.178 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.216 2.899 -0.248 1.00 0.00 C ATOM 314 CZ TYR A 23 3.516 2.426 -1.337 1.00 0.00 C ATOM 315 OH TYR A 23 4.088 2.461 -2.587 1.00 0.00 O ATOM 0 H TYR A 23 -0.643 1.484 1.543 1.00 0.00 H new ATOM 0 HA TYR A 23 0.209 3.391 3.648 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.391 2.821 3.273 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.646 1.281 2.890 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.674 1.491 0.199 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.191 3.233 1.857 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.696 1.550 -2.033 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.212 3.296 -0.375 1.00 0.00 H new ATOM 0 HH TYR A 23 4.986 2.848 -2.525 1.00 0.00 H new ATOM 325 N CYS A 24 0.741 5.279 2.012 1.00 0.00 N ATOM 326 CA CYS A 24 0.691 6.451 1.146 1.00 0.00 C ATOM 327 C CYS A 24 2.074 6.779 0.592 1.00 0.00 C ATOM 328 O CYS A 24 3.056 6.822 1.333 1.00 0.00 O ATOM 329 CB CYS A 24 0.145 7.656 1.915 1.00 0.00 C ATOM 330 SG CYS A 24 -1.444 7.347 2.748 1.00 0.00 S ATOM 0 H CYS A 24 1.206 5.436 2.906 1.00 0.00 H new ATOM 0 HA CYS A 24 0.027 6.225 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.880 7.962 2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.025 8.490 1.224 1.00 0.00 H new ATOM 335 N ARG A 25 2.144 7.014 -0.715 1.00 0.00 N ATOM 336 CA ARG A 25 3.408 7.342 -1.362 1.00 0.00 C ATOM 337 C ARG A 25 3.853 8.760 -1.016 1.00 0.00 C ATOM 338 O ARG A 25 4.996 9.142 -1.271 1.00 0.00 O ATOM 339 CB ARG A 25 3.296 7.176 -2.873 1.00 0.00 C ATOM 340 CG ARG A 25 4.271 6.161 -3.449 1.00 0.00 C ATOM 341 CD ARG A 25 5.342 6.832 -4.296 1.00 0.00 C ATOM 342 NE ARG A 25 5.901 8.012 -3.639 1.00 0.00 N ATOM 343 CZ ARG A 25 6.568 8.972 -4.278 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.761 8.895 -5.588 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.042 10.011 -3.604 1.00 0.00 N ATOM 0 H ARG A 25 1.342 6.983 -1.345 1.00 0.00 H new ATOM 0 HA ARG A 25 4.163 6.650 -0.989 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.279 6.872 -3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.466 8.141 -3.350 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.742 5.607 -2.637 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.727 5.437 -4.056 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.141 6.119 -4.502 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.916 7.120 -5.257 1.00 0.00 H new ATOM 0 HE ARG A 25 5.773 8.106 -2.631 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.398 8.098 -6.111 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.272 9.633 -6.072 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.896 10.075 -2.597 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.553 10.746 -4.093 1.00 0.00 H new ATOM 359 N PHE A 26 2.947 9.527 -0.432 1.00 0.00 N ATOM 360 CA PHE A 26 3.235 10.897 -0.041 1.00 0.00 C ATOM 361 C PHE A 26 2.475 11.243 1.236 1.00 0.00 C ATOM 362 O PHE A 26 2.097 10.354 2.002 1.00 0.00 O ATOM 363 CB PHE A 26 2.856 11.857 -1.174 1.00 0.00 C ATOM 364 CG PHE A 26 3.949 12.824 -1.536 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.714 13.429 -0.551 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.210 13.127 -2.862 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.717 14.320 -0.882 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.212 14.017 -3.199 1.00 0.00 C ATOM 369 CZ PHE A 26 5.966 14.613 -2.209 1.00 0.00 C ATOM 0 H PHE A 26 1.998 9.221 -0.217 1.00 0.00 H new ATOM 0 HA PHE A 26 4.303 10.998 0.153 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.589 11.276 -2.057 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.968 12.418 -0.882 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.524 13.201 0.487 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.624 12.663 -3.641 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.305 14.786 -0.105 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.405 14.246 -4.237 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.750 15.308 -2.471 1.00 0.00 H new ATOM 379 N PHE A 27 2.243 12.529 1.463 1.00 0.00 N ATOM 380 CA PHE A 27 1.525 12.980 2.634 1.00 0.00 C ATOM 381 C PHE A 27 0.150 12.322 2.705 1.00 0.00 C ATOM 382 O PHE A 27 -0.119 11.515 3.596 1.00 0.00 O ATOM 383 CB PHE A 27 1.382 14.506 2.609 1.00 0.00 C ATOM 384 CG PHE A 27 2.004 15.185 1.419 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.299 15.323 0.234 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.294 15.687 1.488 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.868 15.947 -0.860 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.868 16.314 0.397 1.00 0.00 C ATOM 389 CZ PHE A 27 3.154 16.443 -0.778 1.00 0.00 C ATOM 0 H PHE A 27 2.547 13.279 0.842 1.00 0.00 H new ATOM 0 HA PHE A 27 2.091 12.693 3.520 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.322 14.757 2.638 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.830 14.913 3.515 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.292 14.938 0.165 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.857 15.587 2.404 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.308 16.047 -1.778 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.874 16.702 0.464 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.601 16.931 -1.632 1.00 0.00 H new ATOM 399 N ASN A 28 -0.710 12.668 1.754 1.00 0.00 N ATOM 400 CA ASN A 28 -2.055 12.108 1.696 1.00 0.00 C ATOM 401 C ASN A 28 -2.598 12.156 0.272 1.00 0.00 C ATOM 402 O ASN A 28 -3.376 13.045 -0.074 1.00 0.00 O ATOM 403 CB ASN A 28 -2.989 12.870 2.637 1.00 0.00 C ATOM 404 CG ASN A 28 -2.883 14.373 2.466 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.012 15.015 3.054 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.771 14.941 1.659 1.00 0.00 N ATOM 0 H ASN A 28 -0.499 13.335 1.011 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.004 11.067 2.014 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.017 12.558 2.455 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.754 12.607 3.668 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.749 15.949 1.505 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.475 14.369 1.193 1.00 0.00 H new ATOM 413 N ALA A 29 -2.182 11.200 -0.556 1.00 0.00 N ATOM 414 CA ALA A 29 -2.634 11.151 -1.942 1.00 0.00 C ATOM 415 C ALA A 29 -2.627 9.724 -2.482 1.00 0.00 C ATOM 416 O ALA A 29 -3.683 9.131 -2.704 1.00 0.00 O ATOM 417 CB ALA A 29 -1.764 12.048 -2.809 1.00 0.00 C ATOM 0 H ALA A 29 -1.537 10.455 -0.293 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.662 11.513 -1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.111 12.003 -3.841 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.828 13.075 -2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.729 11.710 -2.759 1.00 0.00 H new ATOM 423 N PHE A 30 -1.435 9.180 -2.695 1.00 0.00 N ATOM 424 CA PHE A 30 -1.300 7.824 -3.215 1.00 0.00 C ATOM 425 C PHE A 30 -1.380 6.797 -2.089 1.00 0.00 C ATOM 426 O PHE A 30 -0.416 6.084 -1.813 1.00 0.00 O ATOM 427 CB PHE A 30 0.022 7.675 -3.970 1.00 0.00 C ATOM 428 CG PHE A 30 -0.115 7.830 -5.459 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.876 8.857 -5.995 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.517 6.949 -6.321 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.004 9.001 -7.364 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.393 7.087 -7.690 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.369 8.116 -8.212 1.00 0.00 C ATOM 0 H PHE A 30 -0.550 9.655 -2.516 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.125 7.641 -3.904 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.728 8.418 -3.599 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.447 6.695 -3.753 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.374 9.552 -5.336 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.114 6.144 -5.918 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.600 9.805 -7.770 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.890 6.393 -8.351 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.467 8.227 -9.282 1.00 0.00 H new ATOM 443 N CYS A 31 -2.540 6.724 -1.444 1.00 0.00 N ATOM 444 CA CYS A 31 -2.752 5.785 -0.349 1.00 0.00 C ATOM 445 C CYS A 31 -3.476 4.535 -0.837 1.00 0.00 C ATOM 446 O CYS A 31 -4.683 4.562 -1.074 1.00 0.00 O ATOM 447 CB CYS A 31 -3.557 6.445 0.772 1.00 0.00 C ATOM 448 SG CYS A 31 -2.825 7.987 1.406 1.00 0.00 S ATOM 0 H CYS A 31 -3.349 7.306 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.775 5.493 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.562 6.656 0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.659 5.738 1.596 1.00 0.00 H new ATOM 453 N TYR A 32 -2.733 3.441 -0.987 1.00 0.00 N ATOM 454 CA TYR A 32 -3.318 2.184 -1.447 1.00 0.00 C ATOM 455 C TYR A 32 -2.767 0.997 -0.662 1.00 0.00 C ATOM 456 O TYR A 32 -1.790 1.124 0.075 1.00 0.00 O ATOM 457 CB TYR A 32 -3.060 1.991 -2.944 1.00 0.00 C ATOM 458 CG TYR A 32 -1.626 2.238 -3.355 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.071 3.509 -3.283 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.831 1.199 -3.821 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.236 3.738 -3.663 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.478 1.420 -4.203 1.00 0.00 C ATOM 463 CZ TYR A 32 1.007 2.690 -4.123 1.00 0.00 C ATOM 464 OH TYR A 32 2.311 2.915 -4.502 1.00 0.00 O ATOM 0 H TYR A 32 -1.732 3.399 -0.798 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.393 2.234 -1.276 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.338 0.974 -3.223 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.709 2.664 -3.504 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.672 4.332 -2.924 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.243 0.203 -3.886 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.653 4.732 -3.601 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.084 0.601 -4.563 1.00 0.00 H new ATOM 0 HH TYR A 32 2.879 2.965 -3.705 1.00 0.00 H new ATOM 474 N CYS A 33 -3.411 -0.156 -0.828 1.00 0.00 N ATOM 475 CA CYS A 33 -3.002 -1.375 -0.135 1.00 0.00 C ATOM 476 C CYS A 33 -1.540 -1.716 -0.418 1.00 0.00 C ATOM 477 O CYS A 33 -1.067 -1.591 -1.549 1.00 0.00 O ATOM 478 CB CYS A 33 -3.907 -2.545 -0.546 1.00 0.00 C ATOM 479 SG CYS A 33 -3.192 -4.202 -0.257 1.00 0.00 S ATOM 0 H CYS A 33 -4.220 -0.272 -1.438 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.103 -1.201 0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.847 -2.469 0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.146 -2.447 -1.605 1.00 0.00 H new ATOM 484 N ARG A 34 -0.839 -2.163 0.618 1.00 0.00 N ATOM 485 CA ARG A 34 0.561 -2.546 0.497 1.00 0.00 C ATOM 486 C ARG A 34 0.835 -3.810 1.304 1.00 0.00 C ATOM 487 O ARG A 34 0.731 -3.808 2.531 1.00 0.00 O ATOM 488 CB ARG A 34 1.470 -1.413 0.977 1.00 0.00 C ATOM 489 CG ARG A 34 2.951 -1.690 0.761 1.00 0.00 C ATOM 490 CD ARG A 34 3.801 -0.483 1.121 1.00 0.00 C ATOM 491 NE ARG A 34 5.230 -0.778 1.048 1.00 0.00 N ATOM 492 CZ ARG A 34 6.170 -0.053 1.651 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.838 1.008 2.375 1.00 0.00 N ATOM 494 NH2 ARG A 34 7.447 -0.392 1.532 1.00 0.00 N ATOM 0 H ARG A 34 -1.222 -2.269 1.557 1.00 0.00 H new ATOM 0 HA ARG A 34 0.773 -2.744 -0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.200 -0.495 0.455 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.292 -1.240 2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.255 -2.544 1.367 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.124 -1.960 -0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.566 0.340 0.446 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.550 -0.151 2.128 1.00 0.00 H new ATOM 0 HE ARG A 34 5.525 -1.588 0.503 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.858 1.273 2.472 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.563 1.559 2.834 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.709 -1.208 0.979 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.167 0.163 1.994 1.00 0.00 H new ATOM 508 N LYS A 35 1.175 -4.892 0.610 1.00 0.00 N ATOM 509 CA LYS A 35 1.451 -6.167 1.267 1.00 0.00 C ATOM 510 C LYS A 35 2.897 -6.247 1.758 1.00 0.00 C ATOM 511 O LYS A 35 3.506 -7.318 1.731 1.00 0.00 O ATOM 512 CB LYS A 35 1.162 -7.327 0.314 1.00 0.00 C ATOM 513 CG LYS A 35 -0.157 -7.188 -0.430 1.00 0.00 C ATOM 514 CD LYS A 35 0.058 -6.768 -1.876 1.00 0.00 C ATOM 515 CE LYS A 35 0.003 -7.960 -2.818 1.00 0.00 C ATOM 516 NZ LYS A 35 1.186 -8.850 -2.658 1.00 0.00 N ATOM 0 H LYS A 35 1.266 -4.912 -0.406 1.00 0.00 H new ATOM 0 HA LYS A 35 0.796 -6.238 2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.973 -7.402 -0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.154 -8.258 0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.693 -8.137 -0.402 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.784 -6.452 0.074 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.703 -6.042 -2.162 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.024 -6.272 -1.972 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.907 -8.529 -2.630 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.049 -7.607 -3.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.110 -9.650 -3.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.054 -8.314 -2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.222 -9.208 -1.682 1.00 0.00 H new ATOM 530 N LEU A 36 3.439 -5.122 2.212 1.00 0.00 N ATOM 531 CA LEU A 36 4.804 -5.077 2.711 1.00 0.00 C ATOM 532 C LEU A 36 5.791 -5.563 1.664 1.00 0.00 C ATOM 533 O LEU A 36 5.859 -6.754 1.355 1.00 0.00 O ATOM 534 CB LEU A 36 4.931 -5.903 3.986 1.00 0.00 C ATOM 535 CG LEU A 36 4.601 -5.128 5.258 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.244 -5.540 5.805 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.686 -5.324 6.308 1.00 0.00 C ATOM 0 H LEU A 36 2.950 -4.227 2.244 1.00 0.00 H new ATOM 0 HA LEU A 36 5.043 -4.038 2.939 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.269 -6.766 3.916 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.949 -6.287 4.059 1.00 0.00 H new ATOM 0 HG LEU A 36 4.559 -4.068 5.006 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.030 -4.974 6.712 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.474 -5.336 5.060 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.253 -6.605 6.036 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.429 -4.762 7.206 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.768 -6.383 6.553 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.639 -4.968 5.917 1.00 0.00 H new ATOM 549 N GLY A 37 6.559 -4.629 1.126 1.00 0.00 N ATOM 550 CA GLY A 37 7.544 -4.965 0.114 1.00 0.00 C ATOM 551 C GLY A 37 8.740 -5.706 0.685 1.00 0.00 C ATOM 552 O GLY A 37 9.882 -5.286 0.497 1.00 0.00 O ATOM 0 H GLY A 37 6.519 -3.640 1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.074 -5.579 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.886 -4.051 -0.372 1.00 0.00 H new ATOM 556 N THR A 38 8.480 -6.811 1.379 1.00 0.00 N ATOM 557 CA THR A 38 9.544 -7.610 1.970 1.00 0.00 C ATOM 558 C THR A 38 10.009 -8.687 0.996 1.00 0.00 C ATOM 559 O THR A 38 9.667 -9.861 1.141 1.00 0.00 O ATOM 560 CB THR A 38 9.067 -8.250 3.275 1.00 0.00 C ATOM 561 OG1 THR A 38 7.652 -8.292 3.327 1.00 0.00 O ATOM 562 CG2 THR A 38 9.548 -7.521 4.511 1.00 0.00 C ATOM 0 H THR A 38 7.540 -7.172 1.545 1.00 0.00 H new ATOM 0 HA THR A 38 10.386 -6.953 2.189 1.00 0.00 H new ATOM 0 HB THR A 38 9.493 -9.253 3.275 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.368 -8.706 4.168 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.174 -8.027 5.401 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.638 -7.514 4.529 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.179 -6.495 4.495 1.00 0.00 H new ATOM 570 N ALA A 39 10.787 -8.276 0.000 1.00 0.00 N ATOM 571 CA ALA A 39 11.298 -9.205 -1.003 1.00 0.00 C ATOM 572 C ALA A 39 12.183 -10.278 -0.376 1.00 0.00 C ATOM 573 O ALA A 39 12.448 -11.311 -0.990 1.00 0.00 O ATOM 574 CB ALA A 39 12.063 -8.447 -2.078 1.00 0.00 C ATOM 0 H ALA A 39 11.077 -7.308 -0.135 1.00 0.00 H new ATOM 0 HA ALA A 39 10.445 -9.707 -1.459 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.440 -9.150 -2.821 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.398 -7.730 -2.561 1.00 0.00 H new ATOM 0 HB3 ALA A 39 12.900 -7.917 -1.624 1.00 0.00 H new ATOM 580 N MET A 40 12.636 -10.028 0.847 1.00 0.00 N ATOM 581 CA MET A 40 13.489 -10.976 1.553 1.00 0.00 C ATOM 582 C MET A 40 12.652 -12.038 2.259 1.00 0.00 C ATOM 583 O MET A 40 12.993 -13.220 2.248 1.00 0.00 O ATOM 584 CB MET A 40 14.369 -10.244 2.567 1.00 0.00 C ATOM 585 CG MET A 40 15.785 -10.790 2.650 1.00 0.00 C ATOM 586 SD MET A 40 16.803 -9.908 3.848 1.00 0.00 S ATOM 587 CE MET A 40 16.400 -8.208 3.450 1.00 0.00 C ATOM 0 H MET A 40 12.427 -9.177 1.370 1.00 0.00 H new ATOM 0 HA MET A 40 14.127 -11.470 0.820 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.411 -9.187 2.303 1.00 0.00 H new ATOM 0 HB3 MET A 40 13.905 -10.309 3.551 1.00 0.00 H new ATOM 0 HG2 MET A 40 15.748 -11.846 2.919 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.252 -10.728 1.667 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.162 -7.547 3.864 1.00 0.00 H new ATOM 0 HE2 MET A 40 16.363 -8.087 2.367 1.00 0.00 H new ATOM 0 HE3 MET A 40 15.429 -7.955 3.877 1.00 0.00 H new ATOM 597 N ASN A 41 11.553 -11.608 2.873 1.00 0.00 N ATOM 598 CA ASN A 41 10.668 -12.523 3.584 1.00 0.00 C ATOM 599 C ASN A 41 9.226 -12.022 3.555 1.00 0.00 C ATOM 600 O ASN A 41 8.697 -11.562 4.568 1.00 0.00 O ATOM 601 CB ASN A 41 11.133 -12.693 5.032 1.00 0.00 C ATOM 602 CG ASN A 41 12.279 -13.679 5.159 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.263 -14.748 4.548 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.280 -13.323 5.953 1.00 0.00 N ATOM 0 H ASN A 41 11.255 -10.633 2.892 1.00 0.00 H new ATOM 0 HA ASN A 41 10.706 -13.489 3.081 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.444 -11.726 5.427 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.296 -13.032 5.642 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.079 -13.945 6.077 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.251 -12.427 6.440 1.00 0.00 H new ATOM 611 N PRO A 42 8.564 -12.108 2.388 1.00 0.00 N ATOM 612 CA PRO A 42 7.177 -11.664 2.230 1.00 0.00 C ATOM 613 C PRO A 42 6.180 -12.680 2.776 1.00 0.00 C ATOM 614 O PRO A 42 6.547 -13.808 3.107 1.00 0.00 O ATOM 615 CB PRO A 42 7.033 -11.533 0.715 1.00 0.00 C ATOM 616 CG PRO A 42 7.965 -12.553 0.160 1.00 0.00 C ATOM 617 CD PRO A 42 9.117 -12.646 1.128 1.00 0.00 C ATOM 0 HA PRO A 42 6.970 -10.744 2.777 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.007 -11.718 0.397 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.295 -10.531 0.377 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.468 -13.517 0.054 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.313 -12.263 -0.831 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.457 -13.675 1.248 1.00 0.00 H new ATOM 0 HD3 PRO A 42 9.974 -12.065 0.787 1.00 0.00 H new ATOM 625 N CYS A 43 4.917 -12.277 2.866 1.00 0.00 N ATOM 626 CA CYS A 43 3.872 -13.130 3.362 1.00 0.00 C ATOM 627 C CYS A 43 3.362 -14.048 2.264 1.00 0.00 C ATOM 628 O CYS A 43 4.107 -14.859 1.711 1.00 0.00 O ATOM 629 CB CYS A 43 2.749 -12.253 3.892 1.00 0.00 C ATOM 630 SG CYS A 43 3.281 -10.978 5.079 1.00 0.00 S ATOM 0 H CYS A 43 4.601 -11.346 2.594 1.00 0.00 H new ATOM 0 HA CYS A 43 4.259 -13.760 4.163 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.258 -11.765 3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.004 -12.889 4.371 1.00 0.00 H new ATOM 635 N SER A 44 2.088 -13.910 1.961 1.00 0.00 N ATOM 636 CA SER A 44 1.449 -14.713 0.936 1.00 0.00 C ATOM 637 C SER A 44 1.693 -14.125 -0.449 1.00 0.00 C ATOM 638 O SER A 44 1.213 -13.036 -0.765 1.00 0.00 O ATOM 639 CB SER A 44 -0.053 -14.821 1.203 1.00 0.00 C ATOM 640 OG SER A 44 -0.525 -13.699 1.928 1.00 0.00 O ATOM 0 H SER A 44 1.467 -13.241 2.416 1.00 0.00 H new ATOM 0 HA SER A 44 1.887 -15.711 0.967 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.589 -14.898 0.257 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.261 -15.733 1.762 1.00 0.00 H new ATOM 0 HG SER A 44 -1.087 -13.146 1.346 1.00 0.00 H new