USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=7 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 Single : A 1 VAL N :NH3+ -114:sc= -0.383 (180deg=-0.499) USER MOD Single : A 4 ASN : amide:sc= 0.115 X(o=0.11,f=-0.28) USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= -0.0107 (180deg=-0.104) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.571 K(o=-0.57,f=-1.3) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0149 USER MOD Single : A 12 GLN : amide:sc= -1.32 K(o=-1.3,f=-3.8!) USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0.467 (180deg=0.432) 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 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.422 X(o=-0.42,f=-0.14) USER MOD Single : A 31 LYS NZ :NH3+ 173:sc=-0.00629 (180deg=-0.0927) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= -0.0654 (180deg=-0.289) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.002 -7.546 -5.874 1.00 0.00 N ATOM 2 CA VAL A 1 -4.796 -6.132 -5.487 1.00 0.00 C ATOM 3 C VAL A 1 -3.342 -5.887 -5.094 1.00 0.00 C ATOM 4 O VAL A 1 -2.605 -6.828 -4.794 1.00 0.00 O ATOM 5 CB VAL A 1 -5.721 -5.721 -4.327 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.176 -5.816 -4.751 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.460 -6.583 -3.106 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.240 -7.598 -6.885 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.131 -8.085 -5.695 1.00 0.00 H new ATOM 0 H3 VAL A 1 -5.780 -7.949 -5.314 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.043 -5.521 -6.355 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.507 -4.685 -4.064 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.817 -5.522 -3.920 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.352 -5.152 -5.598 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.404 -6.842 -5.040 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.123 -6.278 -2.297 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.646 -7.628 -3.352 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.424 -6.463 -2.791 1.00 0.00 H new ATOM 19 N GLY A 2 -2.934 -4.626 -5.098 1.00 0.00 N ATOM 20 CA GLY A 2 -1.564 -4.284 -4.768 1.00 0.00 C ATOM 21 C GLY A 2 -1.072 -3.107 -5.581 1.00 0.00 C ATOM 22 O GLY A 2 -1.643 -2.789 -6.628 1.00 0.00 O ATOM 0 H GLY A 2 -3.530 -3.830 -5.325 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.493 -4.048 -3.706 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.920 -5.145 -4.947 1.00 0.00 H new ATOM 26 N ILE A 3 -0.020 -2.456 -5.112 1.00 0.00 N ATOM 27 CA ILE A 3 0.518 -1.291 -5.794 1.00 0.00 C ATOM 28 C ILE A 3 2.007 -1.463 -6.069 1.00 0.00 C ATOM 29 O ILE A 3 2.708 -2.180 -5.350 1.00 0.00 O ATOM 30 CB ILE A 3 0.278 0.004 -4.984 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.818 -0.143 -3.558 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.205 0.351 -4.964 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.588 1.077 -2.691 1.00 0.00 C ATOM 0 H ILE A 3 0.479 -2.715 -4.261 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.010 -1.201 -6.744 1.00 0.00 H new ATOM 0 HB ILE A 3 0.816 0.819 -5.469 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.347 -1.006 -3.088 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.887 -0.349 -3.603 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.357 1.265 -4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.557 0.501 -5.985 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.763 -0.464 -4.503 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.997 0.899 -1.696 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.083 1.939 -3.138 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.482 1.272 -2.614 1.00 0.00 H new ATOM 45 N ASN A 4 2.482 -0.793 -7.111 1.00 0.00 N ATOM 46 CA ASN A 4 3.876 -0.899 -7.552 1.00 0.00 C ATOM 47 C ASN A 4 4.800 -0.024 -6.710 1.00 0.00 C ATOM 48 O ASN A 4 5.705 0.631 -7.233 1.00 0.00 O ATOM 49 CB ASN A 4 4.009 -0.500 -9.026 1.00 0.00 C ATOM 50 CG ASN A 4 3.328 0.822 -9.344 1.00 0.00 C ATOM 51 OD1 ASN A 4 2.215 0.846 -9.869 1.00 0.00 O ATOM 52 ND2 ASN A 4 3.966 1.925 -8.989 1.00 0.00 N ATOM 0 H ASN A 4 1.916 -0.160 -7.677 1.00 0.00 H new ATOM 0 HA ASN A 4 4.173 -1.940 -7.427 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.066 -0.430 -9.285 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.579 -1.284 -9.650 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.536 2.836 -9.148 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.888 1.864 -8.556 1.00 0.00 H new ATOM 59 N VAL A 5 4.579 -0.024 -5.413 1.00 0.00 N ATOM 60 CA VAL A 5 5.355 0.806 -4.512 1.00 0.00 C ATOM 61 C VAL A 5 6.257 -0.064 -3.646 1.00 0.00 C ATOM 62 O VAL A 5 5.895 -1.191 -3.306 1.00 0.00 O ATOM 63 CB VAL A 5 4.428 1.667 -3.631 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.228 2.611 -2.753 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.453 2.448 -4.499 1.00 0.00 C ATOM 0 H VAL A 5 3.865 -0.592 -4.956 1.00 0.00 H new ATOM 0 HA VAL A 5 5.978 1.475 -5.105 1.00 0.00 H new ATOM 0 HB VAL A 5 3.864 1.000 -2.979 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.548 3.205 -2.143 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.887 2.034 -2.104 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.825 3.273 -3.380 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.804 3.052 -3.865 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.008 3.099 -5.174 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.847 1.754 -5.081 1.00 0.00 H new ATOM 75 N LYS A 6 7.435 0.450 -3.317 1.00 0.00 N ATOM 76 CA LYS A 6 8.422 -0.311 -2.565 1.00 0.00 C ATOM 77 C LYS A 6 8.130 -0.285 -1.073 1.00 0.00 C ATOM 78 O LYS A 6 7.776 0.754 -0.508 1.00 0.00 O ATOM 79 CB LYS A 6 9.828 0.236 -2.817 1.00 0.00 C ATOM 80 CG LYS A 6 10.298 0.088 -4.255 1.00 0.00 C ATOM 81 CD LYS A 6 10.479 -1.372 -4.659 1.00 0.00 C ATOM 82 CE LYS A 6 11.465 -2.100 -3.754 1.00 0.00 C ATOM 83 NZ LYS A 6 12.788 -1.424 -3.694 1.00 0.00 N ATOM 0 H LYS A 6 7.730 1.395 -3.561 1.00 0.00 H new ATOM 0 HA LYS A 6 8.366 -1.343 -2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.851 1.291 -2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.530 -0.278 -2.161 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.576 0.560 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.242 0.617 -4.382 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.515 -1.879 -4.625 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.829 -1.421 -5.690 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.049 -2.168 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.598 -3.121 -4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.462 -2.025 -3.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 13.138 -1.260 -4.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.690 -0.513 -3.202 1.00 0.00 H new ATOM 97 N CYS A 7 8.308 -1.437 -0.448 1.00 0.00 N ATOM 98 CA CYS A 7 8.096 -1.593 0.986 1.00 0.00 C ATOM 99 C CYS A 7 9.216 -0.926 1.779 1.00 0.00 C ATOM 100 O CYS A 7 10.162 -1.581 2.224 1.00 0.00 O ATOM 101 CB CYS A 7 8.005 -3.081 1.344 1.00 0.00 C ATOM 102 SG CYS A 7 8.014 -3.454 3.133 1.00 0.00 S ATOM 0 H CYS A 7 8.604 -2.292 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 7 7.158 -1.105 1.250 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.092 -3.488 0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.840 -3.602 0.876 1.00 0.00 H new ATOM 107 N LYS A 8 9.136 0.388 1.907 1.00 0.00 N ATOM 108 CA LYS A 8 10.040 1.123 2.757 1.00 0.00 C ATOM 109 C LYS A 8 9.437 1.246 4.151 1.00 0.00 C ATOM 110 O LYS A 8 10.095 0.976 5.153 1.00 0.00 O ATOM 111 CB LYS A 8 10.315 2.503 2.153 1.00 0.00 C ATOM 112 CG LYS A 8 10.866 2.436 0.736 1.00 0.00 C ATOM 113 CD LYS A 8 10.974 3.812 0.100 1.00 0.00 C ATOM 114 CE LYS A 8 11.478 3.715 -1.330 1.00 0.00 C ATOM 115 NZ LYS A 8 11.524 5.040 -2.003 1.00 0.00 N ATOM 0 H LYS A 8 8.446 0.966 1.426 1.00 0.00 H new ATOM 0 HA LYS A 8 10.989 0.592 2.835 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.392 3.082 2.150 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.024 3.036 2.787 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.849 1.966 0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.220 1.804 0.126 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.999 4.300 0.113 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.650 4.435 0.686 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.475 3.274 -1.332 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.831 3.045 -1.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.874 4.923 -2.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.569 5.451 -2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.161 5.673 -1.479 1.00 0.00 H new ATOM 129 N HIS A 9 8.165 1.643 4.202 1.00 0.00 N ATOM 130 CA HIS A 9 7.458 1.858 5.465 1.00 0.00 C ATOM 131 C HIS A 9 5.976 1.586 5.259 1.00 0.00 C ATOM 132 O HIS A 9 5.425 1.916 4.211 1.00 0.00 O ATOM 133 CB HIS A 9 7.637 3.305 5.963 1.00 0.00 C ATOM 134 CG HIS A 9 9.060 3.758 6.018 1.00 0.00 C ATOM 135 ND1 HIS A 9 9.712 4.277 4.922 1.00 0.00 N ATOM 136 CD2 HIS A 9 9.978 3.714 7.012 1.00 0.00 C ATOM 137 CE1 HIS A 9 10.965 4.520 5.230 1.00 0.00 C ATOM 138 NE2 HIS A 9 11.154 4.193 6.494 1.00 0.00 N ATOM 0 H HIS A 9 7.598 1.824 3.373 1.00 0.00 H new ATOM 0 HA HIS A 9 7.873 1.180 6.211 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.078 3.975 5.309 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.200 3.393 6.958 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.815 3.367 8.022 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.714 4.920 4.562 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.033 4.282 7.004 1.00 0.00 H new ATOM 147 N SER A 10 5.333 0.998 6.257 1.00 0.00 N ATOM 148 CA SER A 10 3.909 0.696 6.179 1.00 0.00 C ATOM 149 C SER A 10 3.079 1.979 6.132 1.00 0.00 C ATOM 150 O SER A 10 2.084 2.059 5.412 1.00 0.00 O ATOM 151 CB SER A 10 3.498 -0.175 7.365 1.00 0.00 C ATOM 152 OG SER A 10 4.067 0.312 8.573 1.00 0.00 O ATOM 0 H SER A 10 5.775 0.719 7.133 1.00 0.00 H new ATOM 0 HA SER A 10 3.719 0.146 5.257 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.411 -0.191 7.451 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.819 -1.203 7.195 1.00 0.00 H new ATOM 0 HG SER A 10 3.789 -0.260 9.319 1.00 0.00 H new ATOM 158 N GLY A 11 3.512 2.991 6.881 1.00 0.00 N ATOM 159 CA GLY A 11 2.842 4.281 6.855 1.00 0.00 C ATOM 160 C GLY A 11 3.081 5.011 5.548 1.00 0.00 C ATOM 161 O GLY A 11 2.361 5.950 5.200 1.00 0.00 O ATOM 0 H GLY A 11 4.316 2.940 7.506 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.771 4.138 7.001 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.198 4.893 7.684 1.00 0.00 H new ATOM 165 N GLN A 12 4.100 4.575 4.823 1.00 0.00 N ATOM 166 CA GLN A 12 4.402 5.125 3.514 1.00 0.00 C ATOM 167 C GLN A 12 3.470 4.507 2.482 1.00 0.00 C ATOM 168 O GLN A 12 2.937 5.207 1.627 1.00 0.00 O ATOM 169 CB GLN A 12 5.878 4.866 3.165 1.00 0.00 C ATOM 170 CG GLN A 12 6.315 5.365 1.792 1.00 0.00 C ATOM 171 CD GLN A 12 6.192 4.311 0.707 1.00 0.00 C ATOM 172 OE1 GLN A 12 5.169 4.209 0.034 1.00 0.00 O ATOM 173 NE2 GLN A 12 7.243 3.526 0.524 1.00 0.00 N ATOM 0 H GLN A 12 4.735 3.836 5.124 1.00 0.00 H new ATOM 0 HA GLN A 12 4.245 6.204 3.518 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.503 5.339 3.922 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.066 3.794 3.222 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.712 6.231 1.518 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.350 5.702 1.847 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.074 3.643 1.104 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.221 2.805 -0.197 1.00 0.00 H new ATOM 182 N CYS A 13 3.240 3.203 2.611 1.00 0.00 N ATOM 183 CA CYS A 13 2.420 2.454 1.662 1.00 0.00 C ATOM 184 C CYS A 13 0.977 2.956 1.644 1.00 0.00 C ATOM 185 O CYS A 13 0.274 2.805 0.648 1.00 0.00 O ATOM 186 CB CYS A 13 2.441 0.962 2.008 1.00 0.00 C ATOM 187 SG CYS A 13 4.083 0.177 1.877 1.00 0.00 S ATOM 0 H CYS A 13 3.615 2.637 3.373 1.00 0.00 H new ATOM 0 HA CYS A 13 2.844 2.607 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.071 0.833 3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.749 0.439 1.348 1.00 0.00 H new ATOM 192 N LEU A 14 0.549 3.566 2.743 1.00 0.00 N ATOM 193 CA LEU A 14 -0.816 4.072 2.864 1.00 0.00 C ATOM 194 C LEU A 14 -1.075 5.224 1.897 1.00 0.00 C ATOM 195 O LEU A 14 -2.168 5.346 1.338 1.00 0.00 O ATOM 196 CB LEU A 14 -1.080 4.539 4.302 1.00 0.00 C ATOM 197 CG LEU A 14 -1.907 3.594 5.173 1.00 0.00 C ATOM 198 CD1 LEU A 14 -3.313 3.490 4.623 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.265 2.219 5.253 1.00 0.00 C ATOM 0 H LEU A 14 1.129 3.723 3.567 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.494 3.257 2.612 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.120 4.705 4.791 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.588 5.502 4.262 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.947 4.001 6.183 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.899 2.815 5.247 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.777 4.476 4.621 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.278 3.103 3.605 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.875 1.568 5.879 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.190 1.794 4.252 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.268 2.307 5.685 1.00 0.00 H new ATOM 211 N LYS A 15 -0.057 6.044 1.682 1.00 0.00 N ATOM 212 CA LYS A 15 -0.201 7.272 0.907 1.00 0.00 C ATOM 213 C LYS A 15 -0.561 7.004 -0.565 1.00 0.00 C ATOM 214 O LYS A 15 -1.514 7.587 -1.074 1.00 0.00 O ATOM 215 CB LYS A 15 1.066 8.124 1.015 1.00 0.00 C ATOM 216 CG LYS A 15 1.432 8.481 2.446 1.00 0.00 C ATOM 217 CD LYS A 15 2.670 9.356 2.505 1.00 0.00 C ATOM 218 CE LYS A 15 3.024 9.728 3.936 1.00 0.00 C ATOM 219 NZ LYS A 15 3.448 8.547 4.734 1.00 0.00 N ATOM 0 H LYS A 15 0.886 5.881 2.036 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.036 7.826 1.335 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.897 7.586 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.928 9.042 0.443 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.597 8.999 2.917 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.603 7.568 3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.509 8.832 2.046 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.504 10.263 1.923 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.825 10.467 3.930 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.162 10.196 4.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.614 8.835 5.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.702 7.823 4.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.325 8.155 4.335 1.00 0.00 H new ATOM 233 N PRO A 16 0.172 6.130 -1.287 1.00 0.00 N ATOM 234 CA PRO A 16 -0.180 5.798 -2.666 1.00 0.00 C ATOM 235 C PRO A 16 -1.334 4.800 -2.747 1.00 0.00 C ATOM 236 O PRO A 16 -1.978 4.659 -3.789 1.00 0.00 O ATOM 237 CB PRO A 16 1.103 5.185 -3.220 1.00 0.00 C ATOM 238 CG PRO A 16 1.774 4.581 -2.036 1.00 0.00 C ATOM 239 CD PRO A 16 1.398 5.429 -0.853 1.00 0.00 C ATOM 0 HA PRO A 16 -0.524 6.670 -3.222 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.887 4.433 -3.979 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.733 5.941 -3.689 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.452 3.550 -1.892 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.855 4.561 -2.171 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.217 4.820 0.032 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.191 6.133 -0.599 1.00 0.00 H new ATOM 247 N CYS A 17 -1.602 4.125 -1.635 1.00 0.00 N ATOM 248 CA CYS A 17 -2.630 3.094 -1.592 1.00 0.00 C ATOM 249 C CYS A 17 -4.027 3.708 -1.618 1.00 0.00 C ATOM 250 O CYS A 17 -4.937 3.183 -2.264 1.00 0.00 O ATOM 251 CB CYS A 17 -2.461 2.231 -0.345 1.00 0.00 C ATOM 252 SG CYS A 17 -3.556 0.786 -0.301 1.00 0.00 S ATOM 0 H CYS A 17 -1.119 4.275 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.516 2.468 -2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.426 1.893 -0.286 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.647 2.843 0.537 1.00 0.00 H new ATOM 257 N LYS A 18 -4.194 4.832 -0.929 1.00 0.00 N ATOM 258 CA LYS A 18 -5.466 5.541 -0.922 1.00 0.00 C ATOM 259 C LYS A 18 -5.779 6.083 -2.316 1.00 0.00 C ATOM 260 O LYS A 18 -6.930 6.340 -2.657 1.00 0.00 O ATOM 261 CB LYS A 18 -5.426 6.694 0.079 1.00 0.00 C ATOM 262 CG LYS A 18 -4.374 7.730 -0.262 1.00 0.00 C ATOM 263 CD LYS A 18 -4.538 9.001 0.549 1.00 0.00 C ATOM 264 CE LYS A 18 -3.506 10.039 0.139 1.00 0.00 C ATOM 265 NZ LYS A 18 -3.759 11.356 0.773 1.00 0.00 N ATOM 0 H LYS A 18 -3.463 5.271 -0.368 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.248 4.841 -0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.404 7.174 0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.230 6.298 1.075 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.383 7.312 -0.083 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.432 7.969 -1.324 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.541 9.402 0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.433 8.777 1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.511 9.689 0.415 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.516 10.151 -0.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.032 12.034 0.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.698 11.703 0.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.724 11.256 1.808 1.00 0.00 H new ATOM 279 N LYS A 19 -4.735 6.236 -3.124 1.00 0.00 N ATOM 280 CA LYS A 19 -4.880 6.749 -4.481 1.00 0.00 C ATOM 281 C LYS A 19 -5.292 5.614 -5.402 1.00 0.00 C ATOM 282 O LYS A 19 -5.774 5.827 -6.515 1.00 0.00 O ATOM 283 CB LYS A 19 -3.564 7.367 -4.959 1.00 0.00 C ATOM 284 CG LYS A 19 -3.062 8.495 -4.071 1.00 0.00 C ATOM 285 CD LYS A 19 -1.675 8.968 -4.483 1.00 0.00 C ATOM 286 CE LYS A 19 -1.677 9.604 -5.864 1.00 0.00 C ATOM 287 NZ LYS A 19 -0.310 10.010 -6.280 1.00 0.00 N ATOM 0 H LYS A 19 -3.776 6.011 -2.861 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.647 7.524 -4.494 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.803 6.588 -5.007 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.697 7.746 -5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.759 9.331 -4.118 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.038 8.158 -3.035 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.306 9.688 -3.753 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.986 8.123 -4.474 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.085 8.900 -6.589 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.332 10.475 -5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.348 10.440 -7.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.069 10.701 -5.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.308 9.174 -6.305 1.00 0.00 H new ATOM 301 N ALA A 20 -5.097 4.402 -4.910 1.00 0.00 N ATOM 302 CA ALA A 20 -5.468 3.200 -5.636 1.00 0.00 C ATOM 303 C ALA A 20 -6.924 2.853 -5.367 1.00 0.00 C ATOM 304 O ALA A 20 -7.511 2.002 -6.035 1.00 0.00 O ATOM 305 CB ALA A 20 -4.566 2.047 -5.225 1.00 0.00 C ATOM 0 H ALA A 20 -4.678 4.224 -3.997 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.345 3.379 -6.704 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.850 1.149 -5.774 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.530 2.297 -5.451 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.671 1.867 -4.155 1.00 0.00 H new ATOM 311 N GLY A 21 -7.500 3.530 -4.385 1.00 0.00 N ATOM 312 CA GLY A 21 -8.866 3.262 -4.004 1.00 0.00 C ATOM 313 C GLY A 21 -8.965 2.087 -3.061 1.00 0.00 C ATOM 314 O GLY A 21 -10.009 1.444 -2.963 1.00 0.00 O ATOM 0 H GLY A 21 -7.041 4.263 -3.844 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.291 4.146 -3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.460 3.063 -4.896 1.00 0.00 H new ATOM 318 N MET A 22 -7.873 1.794 -2.370 1.00 0.00 N ATOM 319 CA MET A 22 -7.860 0.702 -1.414 1.00 0.00 C ATOM 320 C MET A 22 -7.948 1.243 0.001 1.00 0.00 C ATOM 321 O MET A 22 -7.969 2.456 0.204 1.00 0.00 O ATOM 322 CB MET A 22 -6.620 -0.175 -1.589 1.00 0.00 C ATOM 323 CG MET A 22 -6.540 -0.827 -2.955 1.00 0.00 C ATOM 324 SD MET A 22 -8.008 -1.801 -3.343 1.00 0.00 S ATOM 325 CE MET A 22 -7.692 -2.218 -5.056 1.00 0.00 C ATOM 0 H MET A 22 -6.989 2.296 -2.454 1.00 0.00 H new ATOM 0 HA MET A 22 -8.732 0.075 -1.601 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.728 0.431 -1.430 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.620 -0.950 -0.823 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.408 -0.056 -3.715 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.660 -1.469 -2.996 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.514 -2.822 -5.441 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.607 -1.304 -5.643 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.762 -2.783 -5.127 1.00 0.00 H new ATOM 335 N ARG A 23 -8.001 0.358 0.976 1.00 0.00 N ATOM 336 CA ARG A 23 -8.224 0.779 2.351 1.00 0.00 C ATOM 337 C ARG A 23 -6.899 1.075 3.056 1.00 0.00 C ATOM 338 O ARG A 23 -6.603 2.230 3.373 1.00 0.00 O ATOM 339 CB ARG A 23 -9.030 -0.287 3.091 1.00 0.00 C ATOM 340 CG ARG A 23 -9.559 0.166 4.436 1.00 0.00 C ATOM 341 CD ARG A 23 -10.897 -0.485 4.751 1.00 0.00 C ATOM 342 NE ARG A 23 -10.953 -1.879 4.308 1.00 0.00 N ATOM 343 CZ ARG A 23 -11.636 -2.837 4.935 1.00 0.00 C ATOM 344 NH1 ARG A 23 -12.248 -2.587 6.086 1.00 0.00 N ATOM 345 NH2 ARG A 23 -11.699 -4.052 4.405 1.00 0.00 N ATOM 0 H ARG A 23 -7.894 -0.648 0.848 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.798 1.706 2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.869 -0.593 2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.403 -1.167 3.236 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.839 -0.083 5.215 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.670 1.250 4.439 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.077 -0.440 5.825 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.696 0.079 4.270 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.437 -2.134 3.466 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.198 -1.655 6.498 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.768 -3.327 6.558 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.226 -4.249 3.523 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.220 -4.789 4.880 1.00 0.00 H new ATOM 359 N PHE A 24 -6.106 0.039 3.294 1.00 0.00 N ATOM 360 CA PHE A 24 -4.775 0.208 3.869 1.00 0.00 C ATOM 361 C PHE A 24 -3.749 -0.453 2.971 1.00 0.00 C ATOM 362 O PHE A 24 -4.106 -1.153 2.026 1.00 0.00 O ATOM 363 CB PHE A 24 -4.656 -0.407 5.273 1.00 0.00 C ATOM 364 CG PHE A 24 -5.953 -0.803 5.902 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.510 -2.024 5.596 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.610 0.031 6.788 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.700 -2.419 6.153 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.807 -0.358 7.358 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.353 -1.587 7.038 1.00 0.00 C ATOM 0 H PHE A 24 -6.360 -0.929 3.098 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.598 1.280 3.952 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.014 -1.286 5.215 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.157 0.309 5.926 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -6.002 -2.682 4.906 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.185 0.992 7.036 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.124 -3.379 5.899 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.315 0.296 8.051 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.289 -1.895 7.480 1.00 0.00 H new ATOM 379 N GLY A 25 -2.489 -0.253 3.294 1.00 0.00 N ATOM 380 CA GLY A 25 -1.409 -0.843 2.537 1.00 0.00 C ATOM 381 C GLY A 25 -0.308 -1.334 3.444 1.00 0.00 C ATOM 382 O GLY A 25 0.429 -0.537 4.020 1.00 0.00 O ATOM 0 H GLY A 25 -2.187 0.319 4.083 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.790 -1.673 1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.008 -0.108 1.839 1.00 0.00 H new ATOM 386 N LYS A 26 -0.202 -2.644 3.585 1.00 0.00 N ATOM 387 CA LYS A 26 0.797 -3.231 4.458 1.00 0.00 C ATOM 388 C LYS A 26 2.106 -3.414 3.707 1.00 0.00 C ATOM 389 O LYS A 26 2.126 -3.545 2.480 1.00 0.00 O ATOM 390 CB LYS A 26 0.308 -4.571 5.023 1.00 0.00 C ATOM 391 CG LYS A 26 0.102 -5.651 3.973 1.00 0.00 C ATOM 392 CD LYS A 26 -0.418 -6.944 4.588 1.00 0.00 C ATOM 393 CE LYS A 26 0.583 -7.551 5.564 1.00 0.00 C ATOM 394 NZ LYS A 26 0.048 -8.769 6.230 1.00 0.00 N ATOM 0 H LYS A 26 -0.796 -3.321 3.106 1.00 0.00 H new ATOM 0 HA LYS A 26 0.965 -2.553 5.295 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.029 -4.928 5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.632 -4.409 5.551 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.603 -5.297 3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.044 -5.845 3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.357 -6.748 5.106 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.634 -7.661 3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.500 -7.803 5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.846 -6.811 6.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.761 -9.148 6.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.813 -8.525 6.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.179 -9.486 5.512 1.00 0.00 H new ATOM 408 N CYS A 27 3.195 -3.427 4.449 1.00 0.00 N ATOM 409 CA CYS A 27 4.514 -3.518 3.858 1.00 0.00 C ATOM 410 C CYS A 27 4.836 -4.980 3.568 1.00 0.00 C ATOM 411 O CYS A 27 5.091 -5.765 4.482 1.00 0.00 O ATOM 412 CB CYS A 27 5.549 -2.905 4.805 1.00 0.00 C ATOM 413 SG CYS A 27 6.884 -1.993 3.965 1.00 0.00 S ATOM 0 H CYS A 27 3.192 -3.375 5.468 1.00 0.00 H new ATOM 0 HA CYS A 27 4.540 -2.963 2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.040 -2.230 5.493 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.990 -3.700 5.406 1.00 0.00 H new ATOM 418 N ILE A 28 4.810 -5.343 2.296 1.00 0.00 N ATOM 419 CA ILE A 28 4.934 -6.731 1.892 1.00 0.00 C ATOM 420 C ILE A 28 6.308 -6.976 1.280 1.00 0.00 C ATOM 421 O ILE A 28 7.102 -6.046 1.197 1.00 0.00 O ATOM 422 CB ILE A 28 3.785 -7.108 0.913 1.00 0.00 C ATOM 423 CG1 ILE A 28 3.260 -8.518 1.197 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.210 -6.980 -0.544 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.700 -8.679 2.594 1.00 0.00 C ATOM 0 H ILE A 28 4.703 -4.688 1.521 1.00 0.00 H new ATOM 0 HA ILE A 28 4.844 -7.375 2.767 1.00 0.00 H new ATOM 0 HB ILE A 28 2.977 -6.396 1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.484 -8.762 0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.068 -9.235 1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.377 -7.253 -1.191 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.506 -5.951 -0.748 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.052 -7.644 -0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.346 -9.701 2.728 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.480 -8.466 3.325 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.871 -7.986 2.736 1.00 0.00 H new ATOM 437 N ASN A 29 6.590 -8.223 0.898 1.00 0.00 N ATOM 438 CA ASN A 29 7.875 -8.608 0.310 1.00 0.00 C ATOM 439 C ASN A 29 8.292 -7.648 -0.800 1.00 0.00 C ATOM 440 O ASN A 29 7.924 -7.824 -1.964 1.00 0.00 O ATOM 441 CB ASN A 29 7.804 -10.033 -0.251 1.00 0.00 C ATOM 442 CG ASN A 29 7.323 -11.047 0.768 1.00 0.00 C ATOM 443 OD1 ASN A 29 8.110 -11.599 1.539 1.00 0.00 O ATOM 444 ND2 ASN A 29 6.027 -11.317 0.763 1.00 0.00 N ATOM 0 H ASN A 29 5.932 -8.997 0.988 1.00 0.00 H new ATOM 0 HA ASN A 29 8.621 -8.565 1.104 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.135 -10.046 -1.112 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.791 -10.326 -0.609 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.647 -12.004 1.414 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.409 -10.838 0.108 1.00 0.00 H new ATOM 451 N GLY A 30 9.027 -6.615 -0.416 1.00 0.00 N ATOM 452 CA GLY A 30 9.547 -5.656 -1.365 1.00 0.00 C ATOM 453 C GLY A 30 8.521 -4.628 -1.814 1.00 0.00 C ATOM 454 O GLY A 30 8.888 -3.549 -2.281 1.00 0.00 O ATOM 0 H GLY A 30 9.275 -6.423 0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.396 -5.139 -0.918 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.922 -6.189 -2.239 1.00 0.00 H new ATOM 458 N LYS A 31 7.238 -4.938 -1.660 1.00 0.00 N ATOM 459 CA LYS A 31 6.185 -4.107 -2.238 1.00 0.00 C ATOM 460 C LYS A 31 5.210 -3.632 -1.173 1.00 0.00 C ATOM 461 O LYS A 31 5.349 -3.961 -0.002 1.00 0.00 O ATOM 462 CB LYS A 31 5.439 -4.883 -3.329 1.00 0.00 C ATOM 463 CG LYS A 31 6.282 -5.169 -4.563 1.00 0.00 C ATOM 464 CD LYS A 31 6.614 -3.893 -5.323 1.00 0.00 C ATOM 465 CE LYS A 31 7.563 -4.160 -6.480 1.00 0.00 C ATOM 466 NZ LYS A 31 6.991 -5.111 -7.468 1.00 0.00 N ATOM 0 H LYS A 31 6.903 -5.752 -1.144 1.00 0.00 H new ATOM 0 HA LYS A 31 6.654 -3.228 -2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.087 -5.827 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.557 -4.316 -3.626 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.205 -5.667 -4.266 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.746 -5.855 -5.219 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.695 -3.445 -5.702 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.064 -3.170 -4.642 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.799 -3.220 -6.978 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.500 -4.560 -6.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.619 -5.172 -8.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.900 -6.051 -7.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.053 -4.777 -7.769 1.00 0.00 H new ATOM 480 N CYS A 32 4.232 -2.852 -1.587 1.00 0.00 N ATOM 481 CA CYS A 32 3.157 -2.445 -0.701 1.00 0.00 C ATOM 482 C CYS A 32 1.869 -3.160 -1.095 1.00 0.00 C ATOM 483 O CYS A 32 1.328 -2.943 -2.183 1.00 0.00 O ATOM 484 CB CYS A 32 2.972 -0.926 -0.741 1.00 0.00 C ATOM 485 SG CYS A 32 4.405 0.020 -0.124 1.00 0.00 S ATOM 0 H CYS A 32 4.158 -2.485 -2.536 1.00 0.00 H new ATOM 0 HA CYS A 32 3.414 -2.723 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.766 -0.623 -1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.095 -0.663 -0.149 1.00 0.00 H new ATOM 490 N ASP A 33 1.396 -4.030 -0.215 1.00 0.00 N ATOM 491 CA ASP A 33 0.215 -4.838 -0.489 1.00 0.00 C ATOM 492 C ASP A 33 -1.010 -4.205 0.156 1.00 0.00 C ATOM 493 O ASP A 33 -1.082 -4.075 1.378 1.00 0.00 O ATOM 494 CB ASP A 33 0.413 -6.255 0.044 1.00 0.00 C ATOM 495 CG ASP A 33 -0.650 -7.223 -0.434 1.00 0.00 C ATOM 496 OD1 ASP A 33 -0.490 -7.795 -1.537 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.639 -7.433 0.296 1.00 0.00 O ATOM 0 H ASP A 33 1.814 -4.196 0.700 1.00 0.00 H new ATOM 0 HA ASP A 33 0.063 -4.886 -1.567 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.393 -6.619 -0.264 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.410 -6.231 1.134 1.00 0.00 H new ATOM 502 N CYS A 34 -1.964 -3.811 -0.662 1.00 0.00 N ATOM 503 CA CYS A 34 -3.130 -3.090 -0.173 1.00 0.00 C ATOM 504 C CYS A 34 -4.271 -4.020 0.193 1.00 0.00 C ATOM 505 O CYS A 34 -4.424 -5.103 -0.371 1.00 0.00 O ATOM 506 CB CYS A 34 -3.621 -2.079 -1.202 1.00 0.00 C ATOM 507 SG CYS A 34 -2.560 -0.615 -1.380 1.00 0.00 S ATOM 0 H CYS A 34 -1.959 -3.976 -1.669 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.810 -2.569 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.702 -2.574 -2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.624 -1.754 -0.925 1.00 0.00 H new ATOM 512 N THR A 35 -5.065 -3.579 1.149 1.00 0.00 N ATOM 513 CA THR A 35 -6.264 -4.285 1.545 1.00 0.00 C ATOM 514 C THR A 35 -7.479 -3.612 0.917 1.00 0.00 C ATOM 515 O THR A 35 -7.667 -2.404 1.082 1.00 0.00 O ATOM 516 CB THR A 35 -6.418 -4.267 3.068 1.00 0.00 C ATOM 517 OG1 THR A 35 -5.223 -4.763 3.691 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.613 -5.093 3.515 1.00 0.00 C ATOM 0 H THR A 35 -4.895 -2.720 1.672 1.00 0.00 H new ATOM 0 HA THR A 35 -6.188 -5.318 1.206 1.00 0.00 H new ATOM 0 HB THR A 35 -6.586 -3.234 3.374 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.331 -4.746 4.665 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.693 -5.059 4.602 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.522 -4.687 3.071 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.482 -6.126 3.193 1.00 0.00 H new ATOM 526 N PRO A 36 -8.312 -4.361 0.187 1.00 0.00 N ATOM 527 CA PRO A 36 -9.488 -3.802 -0.463 1.00 0.00 C ATOM 528 C PRO A 36 -10.586 -3.457 0.539 1.00 0.00 C ATOM 529 O PRO A 36 -10.745 -4.120 1.570 1.00 0.00 O ATOM 530 CB PRO A 36 -9.953 -4.904 -1.426 1.00 0.00 C ATOM 531 CG PRO A 36 -8.933 -5.994 -1.345 1.00 0.00 C ATOM 532 CD PRO A 36 -8.186 -5.802 -0.058 1.00 0.00 C ATOM 0 HA PRO A 36 -9.259 -2.866 -0.972 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.939 -5.274 -1.146 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.033 -4.522 -2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.412 -6.973 -1.370 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.253 -5.950 -2.196 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.620 -6.388 0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.143 -6.106 -0.148 1.00 0.00 H new ATOM 540 N LYS A 37 -11.310 -2.390 0.253 1.00 0.00 N ATOM 541 CA LYS A 37 -12.433 -1.982 1.080 1.00 0.00 C ATOM 542 C LYS A 37 -13.722 -2.625 0.575 1.00 0.00 C ATOM 543 O LYS A 37 -14.245 -2.187 -0.471 1.00 0.00 O ATOM 544 CB LYS A 37 -12.551 -0.451 1.119 1.00 0.00 C ATOM 545 CG LYS A 37 -12.439 0.217 -0.244 1.00 0.00 C ATOM 546 CD LYS A 37 -12.618 1.722 -0.142 1.00 0.00 C ATOM 547 CE LYS A 37 -12.525 2.397 -1.501 1.00 0.00 C ATOM 548 NZ LYS A 37 -13.534 1.868 -2.457 1.00 0.00 N ATOM 549 OXT LYS A 37 -14.195 -3.591 1.210 1.00 0.00 O ATOM 0 H LYS A 37 -11.139 -1.786 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.260 -2.326 2.100 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.509 -0.183 1.565 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.773 -0.054 1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.466 -0.006 -0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.192 -0.195 -0.916 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.586 1.943 0.308 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.857 2.134 0.521 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.666 3.471 -1.382 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.526 2.250 -1.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.612 2.511 -3.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.240 0.927 -2.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.457 1.796 -1.983 1.00 0.00 H new TER 563 LYS A 37