USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=10 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 26 LYS NZ :NH3+ 136:sc= -0.11 (180deg=-2.6!) USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 1 VAL N :NH3+ -179:sc= -2.09 (180deg=-2.13) USER MOD Set 2.2: A 22 MET CE :methyl -124:sc= 0 (180deg=-1.29) USER MOD Single : A 4 ASN : amide:sc= -0.0626 X(o=-0.063,f=-0.14) USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= -0.0299 (180deg=-0.223) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.57 X(o=-0.57,f=-0.39) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.125 K(o=-0.13,f=-2!) USER MOD Single : A 15 LYS NZ :NH3+ -172:sc= -0.0118 (180deg=-0.111) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= -0.0128 (180deg=-0.148) USER MOD Single : A 29 ASN : amide:sc= -0.123 X(o=-0.12,f=-0.12) USER MOD Single : A 31 LYS NZ :NH3+ -168:sc= -0.0199 (180deg=-0.205) USER MOD Single : A 37 LYS NZ :NH3+ 163:sc= -0.0639 (180deg=-0.357) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.776 -4.277 -3.342 1.00 0.00 N ATOM 2 CA VAL A 1 -3.259 -5.641 -3.091 1.00 0.00 C ATOM 3 C VAL A 1 -1.942 -5.880 -3.829 1.00 0.00 C ATOM 4 O VAL A 1 -1.512 -7.017 -3.994 1.00 0.00 O ATOM 5 CB VAL A 1 -4.286 -6.712 -3.513 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.471 -6.737 -2.556 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.755 -6.446 -4.928 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.662 -4.139 -2.814 1.00 0.00 H new ATOM 0 H2 VAL A 1 -3.074 -3.577 -3.029 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.956 -4.156 -4.359 1.00 0.00 H new ATOM 0 HA VAL A 1 -3.081 -5.723 -2.019 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.803 -7.689 -3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.181 -7.500 -2.875 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -5.121 -6.965 -1.549 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.961 -5.763 -2.558 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.480 -7.206 -5.220 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.221 -5.462 -4.978 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.902 -6.479 -5.606 1.00 0.00 H new ATOM 19 N GLY A 2 -1.307 -4.800 -4.273 1.00 0.00 N ATOM 20 CA GLY A 2 -0.038 -4.922 -4.962 1.00 0.00 C ATOM 21 C GLY A 2 0.197 -3.774 -5.916 1.00 0.00 C ATOM 22 O GLY A 2 -0.143 -3.857 -7.094 1.00 0.00 O ATOM 0 H GLY A 2 -1.649 -3.845 -4.168 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.770 -4.958 -4.231 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.012 -5.863 -5.512 1.00 0.00 H new ATOM 26 N ILE A 3 0.766 -2.694 -5.403 1.00 0.00 N ATOM 27 CA ILE A 3 1.014 -1.511 -6.207 1.00 0.00 C ATOM 28 C ILE A 3 2.492 -1.407 -6.567 1.00 0.00 C ATOM 29 O ILE A 3 3.319 -2.186 -6.093 1.00 0.00 O ATOM 30 CB ILE A 3 0.566 -0.230 -5.474 1.00 0.00 C ATOM 31 CG1 ILE A 3 1.225 -0.150 -4.096 1.00 0.00 C ATOM 32 CG2 ILE A 3 -0.953 -0.196 -5.350 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.908 1.118 -3.341 1.00 0.00 C ATOM 0 H ILE A 3 1.065 -2.614 -4.431 1.00 0.00 H new ATOM 0 HA ILE A 3 0.428 -1.608 -7.121 1.00 0.00 H new ATOM 0 HB ILE A 3 0.881 0.637 -6.055 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.906 -1.005 -3.501 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.305 -0.230 -4.215 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.255 0.713 -4.831 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.400 -0.212 -6.344 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.292 -1.065 -4.786 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.411 1.101 -2.374 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.253 1.979 -3.914 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.169 1.191 -3.189 1.00 0.00 H new ATOM 45 N ASN A 4 2.811 -0.428 -7.396 1.00 0.00 N ATOM 46 CA ASN A 4 4.150 -0.280 -7.972 1.00 0.00 C ATOM 47 C ASN A 4 5.155 0.286 -6.967 1.00 0.00 C ATOM 48 O ASN A 4 6.294 0.591 -7.325 1.00 0.00 O ATOM 49 CB ASN A 4 4.086 0.642 -9.194 1.00 0.00 C ATOM 50 CG ASN A 4 3.791 2.088 -8.819 1.00 0.00 C ATOM 51 OD1 ASN A 4 2.634 2.483 -8.665 1.00 0.00 O ATOM 52 ND2 ASN A 4 4.836 2.890 -8.680 1.00 0.00 N ATOM 0 H ASN A 4 2.152 0.292 -7.694 1.00 0.00 H new ATOM 0 HA ASN A 4 4.491 -1.274 -8.260 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.034 0.595 -9.730 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.316 0.283 -9.876 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.697 3.871 -8.437 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.779 2.527 -8.815 1.00 0.00 H new ATOM 59 N VAL A 5 4.741 0.404 -5.718 1.00 0.00 N ATOM 60 CA VAL A 5 5.554 1.059 -4.703 1.00 0.00 C ATOM 61 C VAL A 5 6.336 0.034 -3.890 1.00 0.00 C ATOM 62 O VAL A 5 5.817 -1.034 -3.562 1.00 0.00 O ATOM 63 CB VAL A 5 4.677 1.915 -3.765 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.525 2.691 -2.768 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.808 2.863 -4.576 1.00 0.00 C ATOM 0 H VAL A 5 3.845 0.055 -5.379 1.00 0.00 H new ATOM 0 HA VAL A 5 6.261 1.713 -5.214 1.00 0.00 H new ATOM 0 HB VAL A 5 4.033 1.242 -3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.877 3.284 -2.122 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.102 1.994 -2.161 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.204 3.353 -3.305 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.194 3.461 -3.902 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.443 3.521 -5.169 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.163 2.287 -5.240 1.00 0.00 H new ATOM 75 N LYS A 6 7.586 0.360 -3.589 1.00 0.00 N ATOM 76 CA LYS A 6 8.454 -0.527 -2.827 1.00 0.00 C ATOM 77 C LYS A 6 8.203 -0.365 -1.330 1.00 0.00 C ATOM 78 O LYS A 6 7.975 0.744 -0.842 1.00 0.00 O ATOM 79 CB LYS A 6 9.916 -0.221 -3.144 1.00 0.00 C ATOM 80 CG LYS A 6 10.894 -1.253 -2.610 1.00 0.00 C ATOM 81 CD LYS A 6 12.329 -0.862 -2.916 1.00 0.00 C ATOM 82 CE LYS A 6 13.311 -1.931 -2.466 1.00 0.00 C ATOM 83 NZ LYS A 6 13.131 -3.205 -3.209 1.00 0.00 N ATOM 0 H LYS A 6 8.024 1.239 -3.864 1.00 0.00 H new ATOM 0 HA LYS A 6 8.232 -1.557 -3.108 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.035 -0.148 -4.225 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.170 0.754 -2.729 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.765 -1.357 -1.533 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.677 -2.226 -3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.440 -0.694 -3.987 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.563 0.080 -2.420 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.330 -1.570 -2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 6 13.184 -2.113 -1.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.947 -3.826 -3.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.262 -3.676 -2.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.058 -3.006 -4.227 1.00 0.00 H new ATOM 97 N CYS A 7 8.271 -1.470 -0.608 1.00 0.00 N ATOM 98 CA CYS A 7 7.982 -1.485 0.821 1.00 0.00 C ATOM 99 C CYS A 7 9.158 -0.969 1.641 1.00 0.00 C ATOM 100 O CYS A 7 10.152 -1.672 1.833 1.00 0.00 O ATOM 101 CB CYS A 7 7.622 -2.906 1.264 1.00 0.00 C ATOM 102 SG CYS A 7 7.650 -3.182 3.070 1.00 0.00 S ATOM 0 H CYS A 7 8.527 -2.380 -0.991 1.00 0.00 H new ATOM 0 HA CYS A 7 7.137 -0.819 0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.627 -3.146 0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.315 -3.604 0.794 1.00 0.00 H new ATOM 107 N LYS A 8 9.064 0.280 2.084 1.00 0.00 N ATOM 108 CA LYS A 8 9.980 0.799 3.074 1.00 0.00 C ATOM 109 C LYS A 8 9.378 0.577 4.457 1.00 0.00 C ATOM 110 O LYS A 8 9.976 -0.068 5.318 1.00 0.00 O ATOM 111 CB LYS A 8 10.235 2.287 2.834 1.00 0.00 C ATOM 112 CG LYS A 8 10.867 2.602 1.485 1.00 0.00 C ATOM 113 CD LYS A 8 12.303 2.113 1.401 1.00 0.00 C ATOM 114 CE LYS A 8 12.956 2.522 0.091 1.00 0.00 C ATOM 115 NZ LYS A 8 14.400 2.179 0.060 1.00 0.00 N ATOM 0 H LYS A 8 8.360 0.947 1.768 1.00 0.00 H new ATOM 0 HA LYS A 8 10.935 0.279 3.002 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.290 2.824 2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.884 2.665 3.624 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.279 2.139 0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.840 3.678 1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.875 2.518 2.236 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.325 1.027 1.496 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.448 2.028 -0.737 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.835 3.595 -0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.808 2.475 -0.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.890 2.670 0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.515 1.152 0.174 1.00 0.00 H new ATOM 129 N HIS A 9 8.173 1.115 4.651 1.00 0.00 N ATOM 130 CA HIS A 9 7.443 0.984 5.912 1.00 0.00 C ATOM 131 C HIS A 9 5.953 0.931 5.605 1.00 0.00 C ATOM 132 O HIS A 9 5.530 1.426 4.557 1.00 0.00 O ATOM 133 CB HIS A 9 7.719 2.170 6.853 1.00 0.00 C ATOM 134 CG HIS A 9 9.139 2.640 6.840 1.00 0.00 C ATOM 135 ND1 HIS A 9 9.588 3.594 5.959 1.00 0.00 N ATOM 136 CD2 HIS A 9 10.223 2.242 7.545 1.00 0.00 C ATOM 137 CE1 HIS A 9 10.881 3.754 6.106 1.00 0.00 C ATOM 138 NE2 HIS A 9 11.299 2.950 7.067 1.00 0.00 N ATOM 0 H HIS A 9 7.677 1.652 3.940 1.00 0.00 H new ATOM 0 HA HIS A 9 7.775 0.073 6.411 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.070 3.000 6.574 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.451 1.883 7.870 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.239 1.506 8.335 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.501 4.430 5.536 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.260 2.868 7.399 1.00 0.00 H new ATOM 147 N SER A 10 5.161 0.355 6.494 1.00 0.00 N ATOM 148 CA SER A 10 3.724 0.251 6.269 1.00 0.00 C ATOM 149 C SER A 10 3.088 1.639 6.177 1.00 0.00 C ATOM 150 O SER A 10 2.203 1.876 5.349 1.00 0.00 O ATOM 151 CB SER A 10 3.080 -0.574 7.383 1.00 0.00 C ATOM 152 OG SER A 10 3.452 -0.085 8.660 1.00 0.00 O ATOM 0 H SER A 10 5.484 -0.047 7.374 1.00 0.00 H new ATOM 0 HA SER A 10 3.553 -0.256 5.319 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.995 -0.545 7.281 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.381 -1.617 7.288 1.00 0.00 H new ATOM 0 HG SER A 10 3.026 -0.628 9.355 1.00 0.00 H new ATOM 158 N GLY A 11 3.577 2.559 7.006 1.00 0.00 N ATOM 159 CA GLY A 11 3.091 3.928 6.988 1.00 0.00 C ATOM 160 C GLY A 11 3.293 4.601 5.643 1.00 0.00 C ATOM 161 O GLY A 11 2.538 5.504 5.271 1.00 0.00 O ATOM 0 H GLY A 11 4.307 2.378 7.695 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.030 3.936 7.239 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.605 4.502 7.759 1.00 0.00 H new ATOM 165 N GLN A 12 4.306 4.157 4.905 1.00 0.00 N ATOM 166 CA GLN A 12 4.568 4.690 3.577 1.00 0.00 C ATOM 167 C GLN A 12 3.526 4.184 2.592 1.00 0.00 C ATOM 168 O GLN A 12 2.973 4.954 1.811 1.00 0.00 O ATOM 169 CB GLN A 12 5.960 4.293 3.077 1.00 0.00 C ATOM 170 CG GLN A 12 6.268 4.852 1.701 1.00 0.00 C ATOM 171 CD GLN A 12 7.568 4.338 1.129 1.00 0.00 C ATOM 172 OE1 GLN A 12 8.628 4.921 1.342 1.00 0.00 O ATOM 173 NE2 GLN A 12 7.493 3.245 0.389 1.00 0.00 N ATOM 0 H GLN A 12 4.956 3.431 5.205 1.00 0.00 H new ATOM 0 HA GLN A 12 4.519 5.777 3.647 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.710 4.646 3.785 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.035 3.206 3.048 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.454 4.598 1.022 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.308 5.940 1.758 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.592 2.792 0.238 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.337 2.854 -0.031 1.00 0.00 H new ATOM 182 N CYS A 13 3.242 2.890 2.667 1.00 0.00 N ATOM 183 CA CYS A 13 2.388 2.225 1.692 1.00 0.00 C ATOM 184 C CYS A 13 0.935 2.670 1.829 1.00 0.00 C ATOM 185 O CYS A 13 0.130 2.472 0.924 1.00 0.00 O ATOM 186 CB CYS A 13 2.504 0.710 1.850 1.00 0.00 C ATOM 187 SG CYS A 13 4.205 0.079 1.645 1.00 0.00 S ATOM 0 H CYS A 13 3.595 2.275 3.401 1.00 0.00 H new ATOM 0 HA CYS A 13 2.724 2.507 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.138 0.427 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.856 0.227 1.119 1.00 0.00 H new ATOM 192 N LEU A 14 0.614 3.284 2.960 1.00 0.00 N ATOM 193 CA LEU A 14 -0.723 3.815 3.202 1.00 0.00 C ATOM 194 C LEU A 14 -1.127 4.813 2.121 1.00 0.00 C ATOM 195 O LEU A 14 -2.203 4.716 1.526 1.00 0.00 O ATOM 196 CB LEU A 14 -0.762 4.516 4.559 1.00 0.00 C ATOM 197 CG LEU A 14 -0.511 3.625 5.775 1.00 0.00 C ATOM 198 CD1 LEU A 14 -0.612 4.432 7.059 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.485 2.460 5.800 1.00 0.00 C ATOM 0 H LEU A 14 1.266 3.428 3.731 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.422 2.979 3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.019 5.313 4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.737 4.990 4.674 1.00 0.00 H new ATOM 0 HG LEU A 14 0.499 3.223 5.699 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.430 3.780 7.914 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.131 5.230 7.047 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.609 4.865 7.139 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.288 1.839 6.674 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.506 2.840 5.848 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.362 1.863 4.896 1.00 0.00 H new ATOM 211 N LYS A 15 -0.230 5.754 1.869 1.00 0.00 N ATOM 212 CA LYS A 15 -0.480 6.879 0.992 1.00 0.00 C ATOM 213 C LYS A 15 -0.821 6.463 -0.451 1.00 0.00 C ATOM 214 O LYS A 15 -1.851 6.877 -0.975 1.00 0.00 O ATOM 215 CB LYS A 15 0.737 7.800 1.029 1.00 0.00 C ATOM 216 CG LYS A 15 0.695 8.897 -0.004 1.00 0.00 C ATOM 217 CD LYS A 15 1.935 9.778 0.046 1.00 0.00 C ATOM 218 CE LYS A 15 2.107 10.443 1.406 1.00 0.00 C ATOM 219 NZ LYS A 15 0.948 11.304 1.764 1.00 0.00 N ATOM 0 H LYS A 15 0.705 5.754 2.276 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.364 7.403 1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.813 8.248 2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.638 7.205 0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.604 8.456 -0.997 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.192 9.511 0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.816 9.177 -0.178 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.867 10.544 -0.726 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.236 9.676 2.169 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.016 11.045 1.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.167 11.839 2.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.755 11.967 0.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.111 10.709 1.928 1.00 0.00 H new ATOM 233 N PRO A 16 0.017 5.663 -1.137 1.00 0.00 N ATOM 234 CA PRO A 16 -0.269 5.274 -2.517 1.00 0.00 C ATOM 235 C PRO A 16 -1.388 4.235 -2.628 1.00 0.00 C ATOM 236 O PRO A 16 -2.011 4.099 -3.683 1.00 0.00 O ATOM 237 CB PRO A 16 1.059 4.708 -3.016 1.00 0.00 C ATOM 238 CG PRO A 16 1.774 4.243 -1.794 1.00 0.00 C ATOM 239 CD PRO A 16 1.297 5.106 -0.658 1.00 0.00 C ATOM 0 HA PRO A 16 -0.629 6.119 -3.104 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.899 3.886 -3.714 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.636 5.467 -3.544 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.561 3.192 -1.597 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.853 4.331 -1.920 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.162 4.524 0.254 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.014 5.895 -0.429 1.00 0.00 H new ATOM 247 N CYS A 17 -1.656 3.515 -1.541 1.00 0.00 N ATOM 248 CA CYS A 17 -2.688 2.493 -1.542 1.00 0.00 C ATOM 249 C CYS A 17 -4.084 3.098 -1.440 1.00 0.00 C ATOM 250 O CYS A 17 -5.037 2.578 -2.025 1.00 0.00 O ATOM 251 CB CYS A 17 -2.454 1.510 -0.404 1.00 0.00 C ATOM 252 SG CYS A 17 -1.200 0.239 -0.764 1.00 0.00 S ATOM 0 H CYS A 17 -1.170 3.624 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.628 1.963 -2.493 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.149 2.064 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.396 1.017 -0.164 1.00 0.00 H new ATOM 257 N LYS A 18 -4.216 4.199 -0.707 1.00 0.00 N ATOM 258 CA LYS A 18 -5.491 4.897 -0.634 1.00 0.00 C ATOM 259 C LYS A 18 -5.802 5.530 -1.987 1.00 0.00 C ATOM 260 O LYS A 18 -6.963 5.723 -2.347 1.00 0.00 O ATOM 261 CB LYS A 18 -5.463 5.969 0.456 1.00 0.00 C ATOM 262 CG LYS A 18 -4.509 7.106 0.151 1.00 0.00 C ATOM 263 CD LYS A 18 -4.614 8.234 1.159 1.00 0.00 C ATOM 264 CE LYS A 18 -3.672 9.371 0.802 1.00 0.00 C ATOM 265 NZ LYS A 18 -3.783 10.512 1.746 1.00 0.00 N ATOM 0 H LYS A 18 -3.465 4.622 -0.162 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.271 4.179 -0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.468 6.371 0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.179 5.509 1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.487 6.726 0.140 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.716 7.493 -0.847 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.639 8.603 1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.377 7.860 2.155 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.646 9.003 0.800 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.889 9.716 -0.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.122 11.263 1.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.755 10.882 1.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.550 10.191 2.707 1.00 0.00 H new ATOM 279 N LYS A 19 -4.745 5.809 -2.747 1.00 0.00 N ATOM 280 CA LYS A 19 -4.873 6.409 -4.070 1.00 0.00 C ATOM 281 C LYS A 19 -5.091 5.318 -5.102 1.00 0.00 C ATOM 282 O LYS A 19 -5.337 5.583 -6.278 1.00 0.00 O ATOM 283 CB LYS A 19 -3.627 7.225 -4.419 1.00 0.00 C ATOM 284 CG LYS A 19 -3.399 8.419 -3.505 1.00 0.00 C ATOM 285 CD LYS A 19 -2.145 9.193 -3.888 1.00 0.00 C ATOM 286 CE LYS A 19 -2.236 9.767 -5.295 1.00 0.00 C ATOM 287 NZ LYS A 19 -3.365 10.723 -5.444 1.00 0.00 N ATOM 0 H LYS A 19 -3.782 5.626 -2.464 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.730 7.083 -4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.754 6.574 -4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.711 7.577 -5.447 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.263 9.082 -3.550 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.314 8.076 -2.474 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.987 10.003 -3.176 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.278 8.535 -3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.301 10.271 -5.540 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.356 8.953 -6.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.278 11.225 -6.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.265 10.203 -5.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.343 11.411 -4.664 1.00 0.00 H new ATOM 301 N ALA A 20 -4.990 4.084 -4.639 1.00 0.00 N ATOM 302 CA ALA A 20 -5.281 2.922 -5.460 1.00 0.00 C ATOM 303 C ALA A 20 -6.748 2.550 -5.304 1.00 0.00 C ATOM 304 O ALA A 20 -7.213 1.542 -5.838 1.00 0.00 O ATOM 305 CB ALA A 20 -4.381 1.758 -5.064 1.00 0.00 C ATOM 0 H ALA A 20 -4.705 3.860 -3.686 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.086 3.157 -6.506 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.609 0.893 -5.687 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.338 2.041 -5.204 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.551 1.506 -4.017 1.00 0.00 H new ATOM 311 N GLY A 21 -7.471 3.385 -4.563 1.00 0.00 N ATOM 312 CA GLY A 21 -8.876 3.150 -4.319 1.00 0.00 C ATOM 313 C GLY A 21 -9.101 2.075 -3.280 1.00 0.00 C ATOM 314 O GLY A 21 -10.164 1.456 -3.234 1.00 0.00 O ATOM 0 H GLY A 21 -7.100 4.228 -4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.346 4.076 -3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.362 2.860 -5.251 1.00 0.00 H new ATOM 318 N MET A 22 -8.101 1.850 -2.440 1.00 0.00 N ATOM 319 CA MET A 22 -8.182 0.796 -1.446 1.00 0.00 C ATOM 320 C MET A 22 -8.141 1.367 -0.034 1.00 0.00 C ATOM 321 O MET A 22 -7.979 2.576 0.141 1.00 0.00 O ATOM 322 CB MET A 22 -7.072 -0.234 -1.673 1.00 0.00 C ATOM 323 CG MET A 22 -7.150 -0.871 -3.052 1.00 0.00 C ATOM 324 SD MET A 22 -6.102 -2.324 -3.241 1.00 0.00 S ATOM 325 CE MET A 22 -6.555 -2.815 -4.904 1.00 0.00 C ATOM 0 H MET A 22 -7.230 2.381 -2.428 1.00 0.00 H new ATOM 0 HA MET A 22 -9.140 0.288 -1.557 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.102 0.248 -1.552 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.139 -1.011 -0.912 1.00 0.00 H new ATOM 0 HG2 MET A 22 -8.184 -1.151 -3.255 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.868 -0.131 -3.801 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.905 -3.847 -4.896 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.349 -2.165 -5.271 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.687 -2.731 -5.557 1.00 0.00 H new ATOM 335 N ARG A 23 -8.294 0.505 0.961 1.00 0.00 N ATOM 336 CA ARG A 23 -8.475 0.948 2.339 1.00 0.00 C ATOM 337 C ARG A 23 -7.158 1.436 2.954 1.00 0.00 C ATOM 338 O ARG A 23 -6.970 2.637 3.149 1.00 0.00 O ATOM 339 CB ARG A 23 -9.097 -0.184 3.162 1.00 0.00 C ATOM 340 CG ARG A 23 -9.640 0.252 4.505 1.00 0.00 C ATOM 341 CD ARG A 23 -10.887 -0.534 4.879 1.00 0.00 C ATOM 342 NE ARG A 23 -10.762 -1.965 4.594 1.00 0.00 N ATOM 343 CZ ARG A 23 -11.539 -2.900 5.138 1.00 0.00 C ATOM 344 NH1 ARG A 23 -12.441 -2.576 6.056 1.00 0.00 N ATOM 345 NH2 ARG A 23 -11.416 -4.163 4.763 1.00 0.00 N ATOM 0 H ARG A 23 -8.297 -0.508 0.841 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.154 1.801 2.346 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.904 -0.636 2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.346 -0.958 3.320 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.877 0.113 5.271 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.873 1.316 4.477 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.093 -0.396 5.940 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.741 -0.133 4.334 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.038 -2.263 3.941 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.543 -1.605 6.350 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.032 -3.298 6.468 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.726 -4.421 4.057 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.011 -4.879 5.180 1.00 0.00 H new ATOM 359 N PHE A 24 -6.243 0.519 3.258 1.00 0.00 N ATOM 360 CA PHE A 24 -4.938 0.902 3.789 1.00 0.00 C ATOM 361 C PHE A 24 -3.832 0.308 2.936 1.00 0.00 C ATOM 362 O PHE A 24 -4.091 -0.356 1.929 1.00 0.00 O ATOM 363 CB PHE A 24 -4.728 0.437 5.241 1.00 0.00 C ATOM 364 CG PHE A 24 -5.951 -0.064 5.938 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.347 -1.368 5.761 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.694 0.756 6.771 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.461 -1.862 6.390 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.817 0.269 7.412 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.201 -1.045 7.222 1.00 0.00 C ATOM 0 H PHE A 24 -6.379 -0.486 3.147 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.905 1.991 3.769 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.978 -0.354 5.246 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.318 1.268 5.815 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.771 -2.015 5.116 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.394 1.783 6.920 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.759 -2.888 6.235 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.393 0.913 8.060 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.077 -1.431 7.722 1.00 0.00 H new ATOM 379 N GLY A 25 -2.607 0.537 3.372 1.00 0.00 N ATOM 380 CA GLY A 25 -1.447 0.029 2.684 1.00 0.00 C ATOM 381 C GLY A 25 -0.583 -0.816 3.593 1.00 0.00 C ATOM 382 O GLY A 25 -0.047 -0.329 4.589 1.00 0.00 O ATOM 0 H GLY A 25 -2.394 1.079 4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.764 -0.565 1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.861 0.862 2.295 1.00 0.00 H new ATOM 386 N LYS A 26 -0.481 -2.087 3.264 1.00 0.00 N ATOM 387 CA LYS A 26 0.341 -3.022 4.005 1.00 0.00 C ATOM 388 C LYS A 26 1.737 -3.056 3.400 1.00 0.00 C ATOM 389 O LYS A 26 1.921 -2.727 2.230 1.00 0.00 O ATOM 390 CB LYS A 26 -0.279 -4.415 3.934 1.00 0.00 C ATOM 391 CG LYS A 26 0.290 -5.411 4.931 1.00 0.00 C ATOM 392 CD LYS A 26 -0.215 -6.831 4.684 1.00 0.00 C ATOM 393 CE LYS A 26 -1.705 -6.994 4.976 1.00 0.00 C ATOM 394 NZ LYS A 26 -2.573 -6.389 3.928 1.00 0.00 N ATOM 0 H LYS A 26 -0.969 -2.503 2.471 1.00 0.00 H new ATOM 0 HA LYS A 26 0.402 -2.706 5.046 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.353 -4.329 4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.141 -4.809 2.927 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.378 -5.399 4.872 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.022 -5.103 5.942 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.022 -7.104 3.647 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.350 -7.525 5.307 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.938 -8.055 5.065 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.933 -6.536 5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.350 -7.042 3.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.965 -5.492 4.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.010 -6.210 3.072 1.00 0.00 H new ATOM 408 N CYS A 27 2.714 -3.458 4.179 1.00 0.00 N ATOM 409 CA CYS A 27 4.068 -3.562 3.670 1.00 0.00 C ATOM 410 C CYS A 27 4.425 -5.025 3.441 1.00 0.00 C ATOM 411 O CYS A 27 4.573 -5.796 4.389 1.00 0.00 O ATOM 412 CB CYS A 27 5.056 -2.904 4.632 1.00 0.00 C ATOM 413 SG CYS A 27 6.304 -1.859 3.808 1.00 0.00 S ATOM 0 H CYS A 27 2.602 -3.717 5.159 1.00 0.00 H new ATOM 0 HA CYS A 27 4.128 -3.036 2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.502 -2.296 5.347 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.566 -3.681 5.202 1.00 0.00 H new ATOM 418 N ILE A 28 4.541 -5.405 2.178 1.00 0.00 N ATOM 419 CA ILE A 28 4.838 -6.775 1.805 1.00 0.00 C ATOM 420 C ILE A 28 6.345 -6.926 1.594 1.00 0.00 C ATOM 421 O ILE A 28 7.035 -5.921 1.446 1.00 0.00 O ATOM 422 CB ILE A 28 4.015 -7.182 0.546 1.00 0.00 C ATOM 423 CG1 ILE A 28 3.086 -8.355 0.862 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.900 -7.522 -0.642 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.200 -8.133 2.068 1.00 0.00 C ATOM 0 H ILE A 28 4.432 -4.772 1.386 1.00 0.00 H new ATOM 0 HA ILE A 28 4.544 -7.454 2.605 1.00 0.00 H new ATOM 0 HB ILE A 28 3.417 -6.314 0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.457 -8.551 -0.006 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.689 -9.248 1.027 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.277 -7.799 -1.492 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.507 -6.655 -0.904 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.552 -8.356 -0.383 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.572 -9.010 2.225 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.820 -7.968 2.949 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.569 -7.260 1.900 1.00 0.00 H new ATOM 437 N ASN A 29 6.829 -8.173 1.564 1.00 0.00 N ATOM 438 CA ASN A 29 8.273 -8.487 1.617 1.00 0.00 C ATOM 439 C ASN A 29 9.151 -7.519 0.812 1.00 0.00 C ATOM 440 O ASN A 29 10.263 -7.196 1.234 1.00 0.00 O ATOM 441 CB ASN A 29 8.528 -9.932 1.160 1.00 0.00 C ATOM 442 CG ASN A 29 8.367 -10.133 -0.335 1.00 0.00 C ATOM 443 OD1 ASN A 29 9.327 -10.023 -1.098 1.00 0.00 O ATOM 444 ND2 ASN A 29 7.156 -10.442 -0.763 1.00 0.00 N ATOM 0 H ASN A 29 6.234 -8.999 1.502 1.00 0.00 H new ATOM 0 HA ASN A 29 8.563 -8.369 2.661 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.537 -10.224 1.451 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.841 -10.597 1.684 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.991 -10.599 -1.757 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.386 -10.524 -0.099 1.00 0.00 H new ATOM 451 N GLY A 30 8.670 -7.064 -0.332 1.00 0.00 N ATOM 452 CA GLY A 30 9.405 -6.067 -1.087 1.00 0.00 C ATOM 453 C GLY A 30 8.523 -4.946 -1.606 1.00 0.00 C ATOM 454 O GLY A 30 9.017 -3.887 -1.993 1.00 0.00 O ATOM 0 H GLY A 30 7.790 -7.363 -0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.186 -5.644 -0.455 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.902 -6.550 -1.928 1.00 0.00 H new ATOM 458 N LYS A 31 7.217 -5.159 -1.582 1.00 0.00 N ATOM 459 CA LYS A 31 6.286 -4.259 -2.264 1.00 0.00 C ATOM 460 C LYS A 31 5.244 -3.715 -1.305 1.00 0.00 C ATOM 461 O LYS A 31 5.104 -4.201 -0.191 1.00 0.00 O ATOM 462 CB LYS A 31 5.594 -4.985 -3.420 1.00 0.00 C ATOM 463 CG LYS A 31 6.510 -5.290 -4.592 1.00 0.00 C ATOM 464 CD LYS A 31 5.789 -6.096 -5.658 1.00 0.00 C ATOM 465 CE LYS A 31 6.666 -6.334 -6.876 1.00 0.00 C ATOM 466 NZ LYS A 31 6.996 -5.067 -7.581 1.00 0.00 N ATOM 0 H LYS A 31 6.774 -5.942 -1.101 1.00 0.00 H new ATOM 0 HA LYS A 31 6.862 -3.421 -2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.172 -5.919 -3.049 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.761 -4.376 -3.772 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.876 -4.358 -5.023 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.381 -5.843 -4.241 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.478 -7.054 -5.241 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.883 -5.571 -5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.587 -6.828 -6.568 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.156 -7.009 -7.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.417 -5.284 -8.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.129 -4.510 -7.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.673 -4.520 -7.012 1.00 0.00 H new ATOM 480 N CYS A 32 4.517 -2.704 -1.739 1.00 0.00 N ATOM 481 CA CYS A 32 3.399 -2.201 -0.964 1.00 0.00 C ATOM 482 C CYS A 32 2.111 -2.908 -1.364 1.00 0.00 C ATOM 483 O CYS A 32 1.623 -2.769 -2.490 1.00 0.00 O ATOM 484 CB CYS A 32 3.245 -0.689 -1.125 1.00 0.00 C ATOM 485 SG CYS A 32 4.576 0.279 -0.343 1.00 0.00 S ATOM 0 H CYS A 32 4.679 -2.216 -2.620 1.00 0.00 H new ATOM 0 HA CYS A 32 3.604 -2.408 0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.211 -0.449 -2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.289 -0.384 -0.699 1.00 0.00 H new ATOM 490 N ASP A 33 1.597 -3.699 -0.445 1.00 0.00 N ATOM 491 CA ASP A 33 0.300 -4.330 -0.603 1.00 0.00 C ATOM 492 C ASP A 33 -0.769 -3.356 -0.131 1.00 0.00 C ATOM 493 O ASP A 33 -0.474 -2.436 0.614 1.00 0.00 O ATOM 494 CB ASP A 33 0.258 -5.636 0.202 1.00 0.00 C ATOM 495 CG ASP A 33 -1.132 -6.229 0.325 1.00 0.00 C ATOM 496 OD1 ASP A 33 -1.835 -6.329 -0.705 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.539 -6.586 1.448 1.00 0.00 O ATOM 0 H ASP A 33 2.065 -3.924 0.433 1.00 0.00 H new ATOM 0 HA ASP A 33 0.118 -4.578 -1.649 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.915 -6.366 -0.271 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.654 -5.451 1.200 1.00 0.00 H new ATOM 502 N CYS A 34 -1.996 -3.530 -0.570 1.00 0.00 N ATOM 503 CA CYS A 34 -3.062 -2.643 -0.161 1.00 0.00 C ATOM 504 C CYS A 34 -4.252 -3.465 0.275 1.00 0.00 C ATOM 505 O CYS A 34 -4.596 -4.451 -0.381 1.00 0.00 O ATOM 506 CB CYS A 34 -3.464 -1.725 -1.308 1.00 0.00 C ATOM 507 SG CYS A 34 -2.069 -0.937 -2.175 1.00 0.00 S ATOM 0 H CYS A 34 -2.279 -4.274 -1.207 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.713 -2.027 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.045 -2.300 -2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.120 -0.946 -0.919 1.00 0.00 H new ATOM 512 N THR A 35 -4.881 -3.071 1.361 1.00 0.00 N ATOM 513 CA THR A 35 -6.003 -3.810 1.876 1.00 0.00 C ATOM 514 C THR A 35 -7.267 -3.314 1.222 1.00 0.00 C ATOM 515 O THR A 35 -7.571 -2.124 1.273 1.00 0.00 O ATOM 516 CB THR A 35 -6.133 -3.645 3.387 1.00 0.00 C ATOM 517 OG1 THR A 35 -4.883 -3.957 4.019 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.237 -4.536 3.933 1.00 0.00 C ATOM 0 H THR A 35 -4.631 -2.243 1.901 1.00 0.00 H new ATOM 0 HA THR A 35 -5.843 -4.865 1.656 1.00 0.00 H new ATOM 0 HB THR A 35 -6.394 -2.609 3.604 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.971 -3.848 4.989 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.312 -4.402 5.012 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.185 -4.267 3.467 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.006 -5.578 3.712 1.00 0.00 H new ATOM 526 N PRO A 36 -8.008 -4.201 0.581 1.00 0.00 N ATOM 527 CA PRO A 36 -9.254 -3.835 -0.050 1.00 0.00 C ATOM 528 C PRO A 36 -10.393 -3.754 0.965 1.00 0.00 C ATOM 529 O PRO A 36 -10.207 -4.027 2.154 1.00 0.00 O ATOM 530 CB PRO A 36 -9.464 -4.964 -1.045 1.00 0.00 C ATOM 531 CG PRO A 36 -8.845 -6.156 -0.402 1.00 0.00 C ATOM 532 CD PRO A 36 -7.698 -5.637 0.421 1.00 0.00 C ATOM 0 HA PRO A 36 -9.232 -2.850 -0.516 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.524 -5.126 -1.242 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.992 -4.741 -2.002 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.567 -6.681 0.223 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.497 -6.867 -1.152 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.634 -6.143 1.384 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.743 -5.788 -0.082 1.00 0.00 H new ATOM 540 N LYS A 37 -11.556 -3.358 0.493 1.00 0.00 N ATOM 541 CA LYS A 37 -12.722 -3.209 1.348 1.00 0.00 C ATOM 542 C LYS A 37 -13.509 -4.510 1.386 1.00 0.00 C ATOM 543 O LYS A 37 -14.137 -4.854 0.364 1.00 0.00 O ATOM 544 CB LYS A 37 -13.622 -2.060 0.866 1.00 0.00 C ATOM 545 CG LYS A 37 -13.045 -0.665 1.103 1.00 0.00 C ATOM 546 CD LYS A 37 -11.913 -0.324 0.140 1.00 0.00 C ATOM 547 CE LYS A 37 -12.410 -0.157 -1.290 1.00 0.00 C ATOM 548 NZ LYS A 37 -13.423 0.927 -1.407 1.00 0.00 N ATOM 549 OXT LYS A 37 -13.484 -5.191 2.429 1.00 0.00 O ATOM 0 H LYS A 37 -11.723 -3.131 -0.487 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.377 -2.968 2.353 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.811 -2.185 -0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.585 -2.132 1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.839 0.074 1.000 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.678 -0.598 2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.426 0.596 0.464 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.160 -1.112 0.172 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.566 0.064 -1.943 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.843 -1.096 -1.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.522 1.204 -2.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.338 0.587 -1.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.118 1.749 -0.848 1.00 0.00 H new TER 563 LYS A 37