USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 9 HIS : no HE2:sc= -1.87 K(o=-2.7,f=-4.3!) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.814 K(o=-2.7,f=-1.9) USER MOD Single : A 1 VAL N :NH3+ -169:sc= 2.16 (180deg=1.4) USER MOD Single : A 4 ASN : amide:sc= 0.48 K(o=0.48,f=-5.7!) USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= -0.0748 (180deg=-0.292) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00931 USER MOD Single : A 15 LYS NZ :NH3+ 170:sc=-0.00121 (180deg=-0.161) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -107:sc= -0.287 (180deg=-1.26) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.524 X(o=-0.52,f=-0.14) USER MOD Single : A 31 LYS NZ :NH3+ -169:sc= -0.01 (180deg=-0.129) USER MOD Single : A 35 THR OG1 : rot -165:sc= -0.242 USER MOD Single : A 37 LYS NZ :NH3+ -149:sc= 0.789 (180deg=0.153) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.476 -6.565 -2.183 1.00 0.00 N ATOM 2 CA VAL A 1 -3.355 -6.005 -3.545 1.00 0.00 C ATOM 3 C VAL A 1 -2.028 -5.271 -3.696 1.00 0.00 C ATOM 4 O VAL A 1 -1.880 -4.139 -3.236 1.00 0.00 O ATOM 5 CB VAL A 1 -4.516 -5.042 -3.848 1.00 0.00 C ATOM 6 CG1 VAL A 1 -4.413 -4.492 -5.265 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.840 -5.753 -3.641 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.287 -7.215 -2.146 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.607 -7.082 -1.942 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.619 -5.793 -1.502 1.00 0.00 H new ATOM 0 HA VAL A 1 -3.394 -6.831 -4.255 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.458 -4.198 -3.161 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.245 -3.814 -5.454 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -3.473 -3.952 -5.378 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -4.447 -5.316 -5.978 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.659 -5.067 -3.857 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.900 -6.612 -4.310 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.913 -6.092 -2.608 1.00 0.00 H new ATOM 19 N GLY A 2 -1.063 -5.928 -4.325 1.00 0.00 N ATOM 20 CA GLY A 2 0.255 -5.343 -4.484 1.00 0.00 C ATOM 21 C GLY A 2 0.276 -4.241 -5.522 1.00 0.00 C ATOM 22 O GLY A 2 -0.163 -4.436 -6.656 1.00 0.00 O ATOM 0 H GLY A 2 -1.169 -6.858 -4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.590 -4.943 -3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.963 -6.121 -4.770 1.00 0.00 H new ATOM 26 N ILE A 3 0.773 -3.078 -5.131 1.00 0.00 N ATOM 27 CA ILE A 3 0.862 -1.940 -6.032 1.00 0.00 C ATOM 28 C ILE A 3 2.301 -1.716 -6.482 1.00 0.00 C ATOM 29 O ILE A 3 3.214 -2.436 -6.074 1.00 0.00 O ATOM 30 CB ILE A 3 0.336 -0.651 -5.367 1.00 0.00 C ATOM 31 CG1 ILE A 3 1.015 -0.443 -4.010 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.179 -0.711 -5.218 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.669 0.868 -3.346 1.00 0.00 C ATOM 0 H ILE A 3 1.123 -2.897 -4.190 1.00 0.00 H new ATOM 0 HA ILE A 3 0.241 -2.169 -6.898 1.00 0.00 H new ATOM 0 HB ILE A 3 0.578 0.200 -6.004 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.735 -1.260 -3.346 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.095 -0.497 -4.144 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.535 0.205 -4.747 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.637 -0.816 -6.201 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.450 -1.566 -4.599 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.189 0.940 -2.391 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.975 1.693 -3.989 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.407 0.918 -3.179 1.00 0.00 H new ATOM 45 N ASN A 4 2.492 -0.692 -7.303 1.00 0.00 N ATOM 46 CA ASN A 4 3.793 -0.379 -7.894 1.00 0.00 C ATOM 47 C ASN A 4 4.659 0.444 -6.944 1.00 0.00 C ATOM 48 O ASN A 4 5.330 1.391 -7.360 1.00 0.00 O ATOM 49 CB ASN A 4 3.616 0.380 -9.220 1.00 0.00 C ATOM 50 CG ASN A 4 2.796 1.659 -9.083 1.00 0.00 C ATOM 51 OD1 ASN A 4 1.888 1.752 -8.255 1.00 0.00 O ATOM 52 ND2 ASN A 4 3.105 2.650 -9.902 1.00 0.00 N ATOM 0 H ASN A 4 1.749 -0.051 -7.581 1.00 0.00 H new ATOM 0 HA ASN A 4 4.298 -1.326 -8.084 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.598 0.629 -9.621 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.133 -0.276 -9.944 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.585 3.527 -9.861 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.863 2.538 -10.575 1.00 0.00 H new ATOM 59 N VAL A 5 4.659 0.071 -5.675 1.00 0.00 N ATOM 60 CA VAL A 5 5.431 0.785 -4.668 1.00 0.00 C ATOM 61 C VAL A 5 6.291 -0.189 -3.875 1.00 0.00 C ATOM 62 O VAL A 5 5.952 -1.367 -3.741 1.00 0.00 O ATOM 63 CB VAL A 5 4.509 1.578 -3.715 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.296 2.329 -2.651 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.663 2.550 -4.501 1.00 0.00 C ATOM 0 H VAL A 5 4.132 -0.725 -5.316 1.00 0.00 H new ATOM 0 HA VAL A 5 6.078 1.496 -5.182 1.00 0.00 H new ATOM 0 HB VAL A 5 3.869 0.856 -3.208 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.607 2.872 -2.004 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.871 1.620 -2.055 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.975 3.034 -3.131 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.017 3.104 -3.820 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.310 3.247 -5.034 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.050 2.003 -5.217 1.00 0.00 H new ATOM 75 N LYS A 6 7.401 0.317 -3.366 1.00 0.00 N ATOM 76 CA LYS A 6 8.364 -0.496 -2.635 1.00 0.00 C ATOM 77 C LYS A 6 8.120 -0.405 -1.136 1.00 0.00 C ATOM 78 O LYS A 6 7.708 0.641 -0.628 1.00 0.00 O ATOM 79 CB LYS A 6 9.792 -0.051 -2.960 1.00 0.00 C ATOM 80 CG LYS A 6 10.192 -0.286 -4.408 1.00 0.00 C ATOM 81 CD LYS A 6 10.250 -1.770 -4.737 1.00 0.00 C ATOM 82 CE LYS A 6 10.694 -2.007 -6.171 1.00 0.00 C ATOM 83 NZ LYS A 6 12.038 -1.436 -6.440 1.00 0.00 N ATOM 0 H LYS A 6 7.662 1.300 -3.446 1.00 0.00 H new ATOM 0 HA LYS A 6 8.237 -1.533 -2.945 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.893 1.010 -2.732 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.486 -0.584 -2.310 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.478 0.206 -5.068 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.165 0.168 -4.596 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.939 -2.268 -4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.268 -2.217 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.708 -3.078 -6.374 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.969 -1.563 -6.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.418 -1.841 -7.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.963 -0.403 -6.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.676 -1.663 -5.650 1.00 0.00 H new ATOM 97 N CYS A 7 8.404 -1.497 -0.439 1.00 0.00 N ATOM 98 CA CYS A 7 8.126 -1.617 0.992 1.00 0.00 C ATOM 99 C CYS A 7 9.172 -0.884 1.840 1.00 0.00 C ATOM 100 O CYS A 7 9.855 -1.482 2.675 1.00 0.00 O ATOM 101 CB CYS A 7 8.061 -3.103 1.375 1.00 0.00 C ATOM 102 SG CYS A 7 7.800 -3.458 3.150 1.00 0.00 S ATOM 0 H CYS A 7 8.834 -2.327 -0.847 1.00 0.00 H new ATOM 0 HA CYS A 7 7.165 -1.145 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.255 -3.570 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.989 -3.580 1.061 1.00 0.00 H new ATOM 107 N LYS A 8 9.329 0.406 1.594 1.00 0.00 N ATOM 108 CA LYS A 8 10.094 1.247 2.479 1.00 0.00 C ATOM 109 C LYS A 8 9.153 1.888 3.482 1.00 0.00 C ATOM 110 O LYS A 8 8.430 2.822 3.137 1.00 0.00 O ATOM 111 CB LYS A 8 10.865 2.322 1.705 1.00 0.00 C ATOM 112 CG LYS A 8 12.045 1.785 0.906 1.00 0.00 C ATOM 113 CD LYS A 8 13.137 1.249 1.822 1.00 0.00 C ATOM 114 CE LYS A 8 14.407 0.908 1.058 1.00 0.00 C ATOM 115 NZ LYS A 8 14.220 -0.241 0.134 1.00 0.00 N ATOM 0 H LYS A 8 8.934 0.888 0.786 1.00 0.00 H new ATOM 0 HA LYS A 8 10.830 0.634 2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.179 2.827 1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.227 3.072 2.408 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.705 0.992 0.240 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.451 2.577 0.277 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.363 1.990 2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.774 0.359 2.337 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.731 1.780 0.489 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.203 0.676 1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.112 -0.435 -0.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.937 -1.081 0.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.480 -0.012 -0.560 1.00 0.00 H new ATOM 129 N HIS A 9 9.179 1.388 4.719 1.00 0.00 N ATOM 130 CA HIS A 9 8.358 1.914 5.821 1.00 0.00 C ATOM 131 C HIS A 9 6.876 1.632 5.574 1.00 0.00 C ATOM 132 O HIS A 9 6.282 2.139 4.624 1.00 0.00 O ATOM 133 CB HIS A 9 8.566 3.429 6.026 1.00 0.00 C ATOM 134 CG HIS A 9 9.955 3.913 5.734 1.00 0.00 C ATOM 135 ND1 HIS A 9 10.326 4.350 4.486 1.00 0.00 N ATOM 136 CD2 HIS A 9 11.064 3.996 6.504 1.00 0.00 C ATOM 137 CE1 HIS A 9 11.595 4.672 4.487 1.00 0.00 C ATOM 138 NE2 HIS A 9 12.076 4.473 5.702 1.00 0.00 N ATOM 0 H HIS A 9 9.772 0.603 4.990 1.00 0.00 H new ATOM 0 HA HIS A 9 8.680 1.401 6.727 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.866 3.968 5.388 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.317 3.681 7.057 1.00 0.00 H new ATOM 0 HD1 HIS A 9 9.706 4.414 3.679 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.141 3.737 7.550 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.154 5.038 3.639 1.00 0.00 H new ATOM 147 N SER A 10 6.280 0.837 6.454 1.00 0.00 N ATOM 148 CA SER A 10 4.888 0.414 6.303 1.00 0.00 C ATOM 149 C SER A 10 3.924 1.601 6.299 1.00 0.00 C ATOM 150 O SER A 10 2.854 1.541 5.690 1.00 0.00 O ATOM 151 CB SER A 10 4.527 -0.561 7.422 1.00 0.00 C ATOM 152 OG SER A 10 5.002 -0.094 8.673 1.00 0.00 O ATOM 0 H SER A 10 6.740 0.469 7.286 1.00 0.00 H new ATOM 0 HA SER A 10 4.790 -0.081 5.337 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.445 -0.688 7.464 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.955 -1.540 7.209 1.00 0.00 H new ATOM 0 HG SER A 10 4.758 -0.733 9.375 1.00 0.00 H new ATOM 158 N GLY A 11 4.312 2.678 6.971 1.00 0.00 N ATOM 159 CA GLY A 11 3.481 3.864 7.025 1.00 0.00 C ATOM 160 C GLY A 11 3.417 4.590 5.694 1.00 0.00 C ATOM 161 O GLY A 11 2.486 5.360 5.442 1.00 0.00 O ATOM 0 H GLY A 11 5.192 2.750 7.482 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.473 3.584 7.331 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.869 4.541 7.786 1.00 0.00 H new ATOM 165 N GLN A 12 4.396 4.334 4.835 1.00 0.00 N ATOM 166 CA GLN A 12 4.464 4.986 3.536 1.00 0.00 C ATOM 167 C GLN A 12 3.467 4.366 2.566 1.00 0.00 C ATOM 168 O GLN A 12 2.893 5.061 1.730 1.00 0.00 O ATOM 169 CB GLN A 12 5.882 4.899 2.960 1.00 0.00 C ATOM 170 CG GLN A 12 5.999 5.447 1.549 1.00 0.00 C ATOM 171 CD GLN A 12 7.410 5.385 1.000 1.00 0.00 C ATOM 172 OE1 GLN A 12 7.611 5.179 -0.199 1.00 0.00 O ATOM 173 NE2 GLN A 12 8.397 5.596 1.856 1.00 0.00 N ATOM 0 H GLN A 12 5.155 3.677 5.017 1.00 0.00 H new ATOM 0 HA GLN A 12 4.207 6.036 3.674 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.564 5.446 3.611 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.204 3.858 2.964 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.335 4.885 0.892 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.657 6.482 1.538 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.191 5.763 2.841 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.364 5.592 1.531 1.00 0.00 H new ATOM 182 N CYS A 13 3.235 3.066 2.711 1.00 0.00 N ATOM 183 CA CYS A 13 2.383 2.327 1.783 1.00 0.00 C ATOM 184 C CYS A 13 0.932 2.797 1.857 1.00 0.00 C ATOM 185 O CYS A 13 0.152 2.571 0.936 1.00 0.00 O ATOM 186 CB CYS A 13 2.467 0.824 2.063 1.00 0.00 C ATOM 187 SG CYS A 13 4.123 0.103 1.804 1.00 0.00 S ATOM 0 H CYS A 13 3.626 2.500 3.464 1.00 0.00 H new ATOM 0 HA CYS A 13 2.746 2.522 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.161 0.641 3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.754 0.306 1.421 1.00 0.00 H new ATOM 192 N LEU A 14 0.580 3.479 2.941 1.00 0.00 N ATOM 193 CA LEU A 14 -0.783 3.969 3.128 1.00 0.00 C ATOM 194 C LEU A 14 -1.144 5.016 2.076 1.00 0.00 C ATOM 195 O LEU A 14 -2.277 5.056 1.591 1.00 0.00 O ATOM 196 CB LEU A 14 -0.946 4.567 4.529 1.00 0.00 C ATOM 197 CG LEU A 14 -1.791 3.747 5.505 1.00 0.00 C ATOM 198 CD1 LEU A 14 -3.221 3.670 5.012 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.212 2.353 5.684 1.00 0.00 C ATOM 0 H LEU A 14 1.218 3.706 3.704 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.459 3.121 3.016 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.044 4.706 4.962 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.393 5.556 4.432 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.779 4.242 6.476 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.816 3.084 5.713 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.635 4.676 4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.243 3.194 4.031 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.830 1.789 6.383 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.192 1.841 4.722 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.198 2.428 6.076 1.00 0.00 H new ATOM 211 N LYS A 15 -0.168 5.838 1.710 1.00 0.00 N ATOM 212 CA LYS A 15 -0.399 6.948 0.789 1.00 0.00 C ATOM 213 C LYS A 15 -0.777 6.462 -0.617 1.00 0.00 C ATOM 214 O LYS A 15 -1.832 6.828 -1.126 1.00 0.00 O ATOM 215 CB LYS A 15 0.823 7.876 0.720 1.00 0.00 C ATOM 216 CG LYS A 15 0.980 8.818 1.912 1.00 0.00 C ATOM 217 CD LYS A 15 1.269 8.073 3.208 1.00 0.00 C ATOM 218 CE LYS A 15 1.504 9.035 4.363 1.00 0.00 C ATOM 219 NZ LYS A 15 0.329 9.911 4.613 1.00 0.00 N ATOM 0 H LYS A 15 0.795 5.758 2.037 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.244 7.512 1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.722 7.265 0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.758 8.472 -0.190 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.789 9.520 1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.069 9.406 2.029 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.433 7.415 3.445 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.146 7.439 3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.730 8.468 5.266 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.376 9.653 4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.465 10.428 5.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.230 10.590 3.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.531 9.329 4.677 1.00 0.00 H new ATOM 233 N PRO A 16 0.055 5.629 -1.277 1.00 0.00 N ATOM 234 CA PRO A 16 -0.245 5.172 -2.633 1.00 0.00 C ATOM 235 C PRO A 16 -1.409 4.183 -2.678 1.00 0.00 C ATOM 236 O PRO A 16 -2.025 3.984 -3.726 1.00 0.00 O ATOM 237 CB PRO A 16 1.053 4.510 -3.094 1.00 0.00 C ATOM 238 CG PRO A 16 1.762 4.114 -1.845 1.00 0.00 C ATOM 239 CD PRO A 16 1.333 5.085 -0.780 1.00 0.00 C ATOM 0 HA PRO A 16 -0.559 5.996 -3.273 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.850 3.643 -3.722 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.656 5.198 -3.686 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.508 3.092 -1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.842 4.146 -1.986 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.207 4.590 0.183 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.073 5.873 -0.639 1.00 0.00 H new ATOM 247 N CYS A 17 -1.723 3.579 -1.538 1.00 0.00 N ATOM 248 CA CYS A 17 -2.816 2.636 -1.457 1.00 0.00 C ATOM 249 C CYS A 17 -4.167 3.347 -1.444 1.00 0.00 C ATOM 250 O CYS A 17 -5.122 2.883 -2.071 1.00 0.00 O ATOM 251 CB CYS A 17 -2.653 1.763 -0.223 1.00 0.00 C ATOM 252 SG CYS A 17 -1.417 0.440 -0.416 1.00 0.00 S ATOM 0 H CYS A 17 -1.230 3.731 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.791 2.004 -2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.369 2.392 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.616 1.315 0.023 1.00 0.00 H new ATOM 257 N LYS A 18 -4.253 4.481 -0.754 1.00 0.00 N ATOM 258 CA LYS A 18 -5.488 5.252 -0.740 1.00 0.00 C ATOM 259 C LYS A 18 -5.720 5.870 -2.115 1.00 0.00 C ATOM 260 O LYS A 18 -6.858 6.105 -2.523 1.00 0.00 O ATOM 261 CB LYS A 18 -5.449 6.349 0.327 1.00 0.00 C ATOM 262 CG LYS A 18 -4.506 7.491 -0.004 1.00 0.00 C ATOM 263 CD LYS A 18 -4.810 8.729 0.820 1.00 0.00 C ATOM 264 CE LYS A 18 -3.942 9.901 0.394 1.00 0.00 C ATOM 265 NZ LYS A 18 -4.344 11.164 1.063 1.00 0.00 N ATOM 0 H LYS A 18 -3.492 4.881 -0.205 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.309 4.578 -0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.454 6.748 0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.151 5.908 1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.478 7.177 0.177 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.584 7.732 -1.064 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.862 8.993 0.709 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.644 8.516 1.876 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.900 9.683 0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.008 10.027 -0.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.726 11.938 0.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.331 11.386 0.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.257 11.054 2.093 1.00 0.00 H new ATOM 279 N LYS A 19 -4.628 6.096 -2.840 1.00 0.00 N ATOM 280 CA LYS A 19 -4.700 6.650 -4.185 1.00 0.00 C ATOM 281 C LYS A 19 -5.161 5.565 -5.140 1.00 0.00 C ATOM 282 O LYS A 19 -5.725 5.836 -6.199 1.00 0.00 O ATOM 283 CB LYS A 19 -3.337 7.192 -4.625 1.00 0.00 C ATOM 284 CG LYS A 19 -2.783 8.278 -3.715 1.00 0.00 C ATOM 285 CD LYS A 19 -1.415 8.753 -4.182 1.00 0.00 C ATOM 286 CE LYS A 19 -0.803 9.746 -3.208 1.00 0.00 C ATOM 287 NZ LYS A 19 0.515 10.251 -3.680 1.00 0.00 N ATOM 0 H LYS A 19 -3.681 5.903 -2.516 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.409 7.478 -4.192 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.625 6.368 -4.666 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.424 7.589 -5.637 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.473 9.121 -3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.709 7.898 -2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.751 7.896 -4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.506 9.216 -5.165 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.484 10.585 -3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.682 9.271 -2.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.897 10.925 -2.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.174 9.454 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.396 10.727 -4.597 1.00 0.00 H new ATOM 301 N ALA A 20 -4.933 4.328 -4.728 1.00 0.00 N ATOM 302 CA ALA A 20 -5.339 3.164 -5.497 1.00 0.00 C ATOM 303 C ALA A 20 -6.806 2.842 -5.237 1.00 0.00 C ATOM 304 O ALA A 20 -7.374 1.944 -5.855 1.00 0.00 O ATOM 305 CB ALA A 20 -4.460 1.974 -5.135 1.00 0.00 C ATOM 0 H ALA A 20 -4.462 4.103 -3.852 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.219 3.381 -6.558 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.769 1.104 -5.714 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.419 2.209 -5.359 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.562 1.757 -4.072 1.00 0.00 H new ATOM 311 N GLY A 21 -7.410 3.585 -4.316 1.00 0.00 N ATOM 312 CA GLY A 21 -8.805 3.371 -3.982 1.00 0.00 C ATOM 313 C GLY A 21 -8.988 2.275 -2.956 1.00 0.00 C ATOM 314 O GLY A 21 -10.110 1.825 -2.710 1.00 0.00 O ATOM 0 H GLY A 21 -6.956 4.334 -3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.231 4.298 -3.600 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.358 3.115 -4.886 1.00 0.00 H new ATOM 318 N MET A 22 -7.888 1.855 -2.346 1.00 0.00 N ATOM 319 CA MET A 22 -7.921 0.765 -1.385 1.00 0.00 C ATOM 320 C MET A 22 -8.020 1.292 0.038 1.00 0.00 C ATOM 321 O MET A 22 -7.982 2.504 0.258 1.00 0.00 O ATOM 322 CB MET A 22 -6.696 -0.133 -1.544 1.00 0.00 C ATOM 323 CG MET A 22 -6.687 -0.894 -2.857 1.00 0.00 C ATOM 324 SD MET A 22 -8.189 -1.862 -3.093 1.00 0.00 S ATOM 325 CE MET A 22 -7.903 -2.552 -4.719 1.00 0.00 C ATOM 0 H MET A 22 -6.962 2.254 -2.501 1.00 0.00 H new ATOM 0 HA MET A 22 -8.811 0.169 -1.585 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.794 0.476 -1.477 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.663 -0.843 -0.718 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.577 -0.190 -3.682 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.822 -1.556 -2.885 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.547 -2.055 -5.444 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.860 -2.404 -4.999 1.00 0.00 H new ATOM 0 HE3 MET A 22 -8.127 -3.619 -4.706 1.00 0.00 H new ATOM 335 N ARG A 23 -8.147 0.393 1.001 1.00 0.00 N ATOM 336 CA ARG A 23 -8.382 0.801 2.381 1.00 0.00 C ATOM 337 C ARG A 23 -7.078 1.221 3.065 1.00 0.00 C ATOM 338 O ARG A 23 -6.855 2.408 3.311 1.00 0.00 O ATOM 339 CB ARG A 23 -9.082 -0.322 3.150 1.00 0.00 C ATOM 340 CG ARG A 23 -9.623 0.104 4.503 1.00 0.00 C ATOM 341 CD ARG A 23 -10.891 -0.660 4.857 1.00 0.00 C ATOM 342 NE ARG A 23 -10.717 -2.106 4.747 1.00 0.00 N ATOM 343 CZ ARG A 23 -11.657 -2.936 4.299 1.00 0.00 C ATOM 344 NH1 ARG A 23 -12.847 -2.472 3.938 1.00 0.00 N ATOM 345 NH2 ARG A 23 -11.409 -4.234 4.228 1.00 0.00 N ATOM 0 H ARG A 23 -8.092 -0.615 0.857 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.037 1.672 2.378 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.904 -0.706 2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.380 -1.144 3.293 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.867 -0.067 5.269 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.831 1.174 4.493 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.191 -0.409 5.874 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.699 -0.343 4.198 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.822 -2.504 5.030 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.046 -1.474 4.003 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.562 -3.114 3.596 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.500 -4.596 4.516 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.127 -4.872 3.885 1.00 0.00 H new ATOM 359 N PHE A 24 -6.212 0.258 3.359 1.00 0.00 N ATOM 360 CA PHE A 24 -4.919 0.562 3.954 1.00 0.00 C ATOM 361 C PHE A 24 -3.813 0.079 3.034 1.00 0.00 C ATOM 362 O PHE A 24 -4.074 -0.450 1.951 1.00 0.00 O ATOM 363 CB PHE A 24 -4.733 -0.103 5.331 1.00 0.00 C ATOM 364 CG PHE A 24 -5.987 -0.620 5.964 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.452 -1.875 5.638 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.694 0.134 6.887 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.595 -2.379 6.209 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.844 -0.363 7.468 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.295 -1.624 7.129 1.00 0.00 C ATOM 0 H PHE A 24 -6.382 -0.734 3.196 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.875 1.643 4.091 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.031 -0.930 5.225 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.275 0.620 6.007 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.909 -2.473 4.921 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.342 1.120 7.154 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.946 -3.364 5.939 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.389 0.232 8.185 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.193 -2.018 7.582 1.00 0.00 H new ATOM 379 N GLY A 25 -2.588 0.238 3.490 1.00 0.00 N ATOM 380 CA GLY A 25 -1.439 -0.180 2.727 1.00 0.00 C ATOM 381 C GLY A 25 -0.433 -0.892 3.594 1.00 0.00 C ATOM 382 O GLY A 25 0.297 -0.259 4.360 1.00 0.00 O ATOM 0 H GLY A 25 -2.366 0.657 4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.757 -0.839 1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.972 0.689 2.264 1.00 0.00 H new ATOM 386 N LYS A 26 -0.407 -2.206 3.492 1.00 0.00 N ATOM 387 CA LYS A 26 0.507 -3.015 4.274 1.00 0.00 C ATOM 388 C LYS A 26 1.845 -3.099 3.559 1.00 0.00 C ATOM 389 O LYS A 26 1.923 -2.929 2.344 1.00 0.00 O ATOM 390 CB LYS A 26 -0.075 -4.416 4.476 1.00 0.00 C ATOM 391 CG LYS A 26 0.653 -5.248 5.520 1.00 0.00 C ATOM 392 CD LYS A 26 -0.009 -6.601 5.705 1.00 0.00 C ATOM 393 CE LYS A 26 0.682 -7.420 6.781 1.00 0.00 C ATOM 394 NZ LYS A 26 -0.002 -8.720 7.006 1.00 0.00 N ATOM 0 H LYS A 26 -1.014 -2.740 2.870 1.00 0.00 H new ATOM 0 HA LYS A 26 0.652 -2.556 5.252 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.122 -4.324 4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.053 -4.947 3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.691 -5.387 5.218 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.666 -4.714 6.470 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.057 -6.461 5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.010 -7.148 4.762 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.718 -7.599 6.493 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.703 -6.854 7.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.498 -9.252 7.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.983 -8.549 7.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.000 -9.271 6.124 1.00 0.00 H new ATOM 408 N CYS A 27 2.892 -3.361 4.308 1.00 0.00 N ATOM 409 CA CYS A 27 4.217 -3.456 3.733 1.00 0.00 C ATOM 410 C CYS A 27 4.531 -4.917 3.460 1.00 0.00 C ATOM 411 O CYS A 27 4.717 -5.709 4.385 1.00 0.00 O ATOM 412 CB CYS A 27 5.253 -2.839 4.668 1.00 0.00 C ATOM 413 SG CYS A 27 6.597 -1.964 3.804 1.00 0.00 S ATOM 0 H CYS A 27 2.853 -3.512 5.316 1.00 0.00 H new ATOM 0 HA CYS A 27 4.251 -2.901 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.752 -2.142 5.340 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.684 -3.626 5.287 1.00 0.00 H new ATOM 418 N ILE A 28 4.572 -5.271 2.189 1.00 0.00 N ATOM 419 CA ILE A 28 4.693 -6.657 1.787 1.00 0.00 C ATOM 420 C ILE A 28 6.116 -6.932 1.316 1.00 0.00 C ATOM 421 O ILE A 28 6.939 -6.024 1.321 1.00 0.00 O ATOM 422 CB ILE A 28 3.634 -6.989 0.699 1.00 0.00 C ATOM 423 CG1 ILE A 28 3.024 -8.372 0.927 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.207 -6.888 -0.707 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.293 -8.505 2.248 1.00 0.00 C ATOM 0 H ILE A 28 4.523 -4.611 1.413 1.00 0.00 H new ATOM 0 HA ILE A 28 4.497 -7.311 2.637 1.00 0.00 H new ATOM 0 HB ILE A 28 2.846 -6.242 0.788 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.331 -8.592 0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.815 -9.120 0.883 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.431 -7.128 -1.434 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.566 -5.874 -0.882 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.034 -7.589 -0.814 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.887 -9.513 2.339 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.986 -8.317 3.068 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.479 -7.781 2.288 1.00 0.00 H new ATOM 437 N ASN A 29 6.404 -8.179 0.949 1.00 0.00 N ATOM 438 CA ASN A 29 7.746 -8.599 0.530 1.00 0.00 C ATOM 439 C ASN A 29 8.292 -7.709 -0.588 1.00 0.00 C ATOM 440 O ASN A 29 8.119 -8.001 -1.771 1.00 0.00 O ATOM 441 CB ASN A 29 7.722 -10.054 0.046 1.00 0.00 C ATOM 442 CG ASN A 29 6.948 -10.973 0.971 1.00 0.00 C ATOM 443 OD1 ASN A 29 7.488 -11.501 1.944 1.00 0.00 O ATOM 444 ND2 ASN A 29 5.678 -11.187 0.659 1.00 0.00 N ATOM 0 H ASN A 29 5.714 -8.930 0.933 1.00 0.00 H new ATOM 0 HA ASN A 29 8.400 -8.507 1.397 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.280 -10.093 -0.949 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.745 -10.418 -0.046 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.109 -11.809 1.234 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.269 -10.730 -0.156 1.00 0.00 H new ATOM 451 N GLY A 30 8.925 -6.611 -0.199 1.00 0.00 N ATOM 452 CA GLY A 30 9.530 -5.707 -1.156 1.00 0.00 C ATOM 453 C GLY A 30 8.550 -4.692 -1.722 1.00 0.00 C ATOM 454 O GLY A 30 8.960 -3.662 -2.256 1.00 0.00 O ATOM 0 H GLY A 30 9.031 -6.328 0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.354 -5.179 -0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.956 -6.287 -1.975 1.00 0.00 H new ATOM 458 N LYS A 31 7.255 -4.962 -1.590 1.00 0.00 N ATOM 459 CA LYS A 31 6.236 -4.132 -2.232 1.00 0.00 C ATOM 460 C LYS A 31 5.261 -3.584 -1.196 1.00 0.00 C ATOM 461 O LYS A 31 5.388 -3.863 -0.010 1.00 0.00 O ATOM 462 CB LYS A 31 5.472 -4.948 -3.282 1.00 0.00 C ATOM 463 CG LYS A 31 6.348 -5.531 -4.379 1.00 0.00 C ATOM 464 CD LYS A 31 5.545 -6.439 -5.296 1.00 0.00 C ATOM 465 CE LYS A 31 6.408 -7.032 -6.398 1.00 0.00 C ATOM 466 NZ LYS A 31 6.945 -5.988 -7.308 1.00 0.00 N ATOM 0 H LYS A 31 6.886 -5.743 -1.048 1.00 0.00 H new ATOM 0 HA LYS A 31 6.734 -3.296 -2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.947 -5.762 -2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.713 -4.312 -3.738 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.793 -4.724 -4.960 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.169 -6.093 -3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.098 -7.243 -4.711 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.725 -5.874 -5.740 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.235 -7.585 -5.953 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.820 -7.747 -6.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.368 -6.440 -8.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.173 -5.359 -7.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.670 -5.433 -6.810 1.00 0.00 H new ATOM 480 N CYS A 32 4.294 -2.807 -1.643 1.00 0.00 N ATOM 481 CA CYS A 32 3.202 -2.389 -0.777 1.00 0.00 C ATOM 482 C CYS A 32 1.928 -3.132 -1.158 1.00 0.00 C ATOM 483 O CYS A 32 1.471 -3.053 -2.301 1.00 0.00 O ATOM 484 CB CYS A 32 2.981 -0.874 -0.855 1.00 0.00 C ATOM 485 SG CYS A 32 4.371 0.119 -0.215 1.00 0.00 S ATOM 0 H CYS A 32 4.239 -2.452 -2.598 1.00 0.00 H new ATOM 0 HA CYS A 32 3.466 -2.634 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.800 -0.598 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.080 -0.620 -0.296 1.00 0.00 H new ATOM 490 N ASP A 33 1.379 -3.877 -0.211 1.00 0.00 N ATOM 491 CA ASP A 33 0.159 -4.629 -0.445 1.00 0.00 C ATOM 492 C ASP A 33 -1.023 -3.930 0.196 1.00 0.00 C ATOM 493 O ASP A 33 -1.173 -3.902 1.417 1.00 0.00 O ATOM 494 CB ASP A 33 0.290 -6.051 0.085 1.00 0.00 C ATOM 495 CG ASP A 33 -0.966 -6.875 -0.105 1.00 0.00 C ATOM 496 OD1 ASP A 33 -1.191 -7.389 -1.219 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.751 -7.000 0.858 1.00 0.00 O ATOM 0 H ASP A 33 1.762 -3.976 0.729 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.010 -4.682 -1.521 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.121 -6.545 -0.419 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.537 -6.015 1.146 1.00 0.00 H new ATOM 502 N CYS A 34 -1.846 -3.361 -0.646 1.00 0.00 N ATOM 503 CA CYS A 34 -3.003 -2.608 -0.198 1.00 0.00 C ATOM 504 C CYS A 34 -4.146 -3.548 0.141 1.00 0.00 C ATOM 505 O CYS A 34 -4.354 -4.555 -0.538 1.00 0.00 O ATOM 506 CB CYS A 34 -3.453 -1.635 -1.282 1.00 0.00 C ATOM 507 SG CYS A 34 -2.109 -0.635 -1.990 1.00 0.00 S ATOM 0 H CYS A 34 -1.739 -3.402 -1.660 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.722 -2.048 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.933 -2.197 -2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.207 -0.967 -0.865 1.00 0.00 H new ATOM 512 N THR A 35 -4.882 -3.223 1.187 1.00 0.00 N ATOM 513 CA THR A 35 -6.028 -4.017 1.573 1.00 0.00 C ATOM 514 C THR A 35 -7.269 -3.511 0.850 1.00 0.00 C ATOM 515 O THR A 35 -7.632 -2.343 0.986 1.00 0.00 O ATOM 516 CB THR A 35 -6.242 -3.939 3.088 1.00 0.00 C ATOM 517 OG1 THR A 35 -4.979 -4.080 3.753 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.196 -5.021 3.568 1.00 0.00 C ATOM 0 H THR A 35 -4.705 -2.414 1.783 1.00 0.00 H new ATOM 0 HA THR A 35 -5.847 -5.056 1.297 1.00 0.00 H new ATOM 0 HB THR A 35 -6.684 -2.971 3.324 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.129 -4.269 4.703 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.327 -4.938 4.647 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.161 -4.900 3.075 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.785 -6.001 3.326 1.00 0.00 H new ATOM 526 N PRO A 36 -7.929 -4.370 0.065 1.00 0.00 N ATOM 527 CA PRO A 36 -9.068 -3.961 -0.735 1.00 0.00 C ATOM 528 C PRO A 36 -10.323 -3.761 0.103 1.00 0.00 C ATOM 529 O PRO A 36 -10.793 -4.680 0.780 1.00 0.00 O ATOM 530 CB PRO A 36 -9.251 -5.094 -1.741 1.00 0.00 C ATOM 531 CG PRO A 36 -8.525 -6.277 -1.194 1.00 0.00 C ATOM 532 CD PRO A 36 -7.628 -5.802 -0.083 1.00 0.00 C ATOM 0 HA PRO A 36 -8.896 -2.997 -1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.308 -5.320 -1.881 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.853 -4.813 -2.716 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.232 -7.019 -0.822 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.939 -6.759 -1.976 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.825 -6.344 0.842 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.578 -5.961 -0.328 1.00 0.00 H new ATOM 540 N LYS A 37 -10.845 -2.545 0.057 1.00 0.00 N ATOM 541 CA LYS A 37 -12.049 -2.192 0.793 1.00 0.00 C ATOM 542 C LYS A 37 -13.245 -2.997 0.294 1.00 0.00 C ATOM 543 O LYS A 37 -13.981 -3.554 1.133 1.00 0.00 O ATOM 544 CB LYS A 37 -12.310 -0.673 0.731 1.00 0.00 C ATOM 545 CG LYS A 37 -12.175 -0.033 -0.652 1.00 0.00 C ATOM 546 CD LYS A 37 -13.419 -0.230 -1.503 1.00 0.00 C ATOM 547 CE LYS A 37 -13.255 0.377 -2.888 1.00 0.00 C ATOM 548 NZ LYS A 37 -13.027 1.845 -2.837 1.00 0.00 N ATOM 549 OXT LYS A 37 -13.407 -3.130 -0.936 1.00 0.00 O ATOM 0 H LYS A 37 -10.449 -1.779 -0.488 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.898 -2.449 1.841 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.316 -0.480 1.104 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.618 -0.176 1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.980 1.033 -0.539 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.314 -0.462 -1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.632 -1.295 -1.595 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.276 0.224 -1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.417 -0.101 -3.395 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.146 0.170 -3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.427 2.288 -3.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.489 2.239 -1.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.006 2.036 -2.794 1.00 0.00 H new TER 563 LYS A 37