USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 281 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+ 148:sc= -0.172 (180deg=-0.347) USER MOD Single : A 4 ASN : amide:sc= -0.168 X(o=-0.17,f=-0.32) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.581 K(o=-0.58,f=-2.3) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0145 USER MOD Single : A 12 GLN : amide:sc= -3.64! C(o=-3.6!,f=-5!) USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= -0.0242 (180deg=-0.215) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.122) 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= -5.54! K(o=-5.5!,f=-1.5) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.037) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.300 -8.879 -3.516 1.00 0.00 N ATOM 2 CA VAL A 1 -4.910 -7.456 -3.572 1.00 0.00 C ATOM 3 C VAL A 1 -3.400 -7.306 -3.482 1.00 0.00 C ATOM 4 O VAL A 1 -2.674 -8.295 -3.369 1.00 0.00 O ATOM 5 CB VAL A 1 -5.569 -6.633 -2.450 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.050 -6.436 -2.735 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.364 -7.306 -1.099 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.226 -8.967 -3.050 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.361 -9.261 -4.482 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.589 -9.413 -2.977 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.260 -7.072 -4.531 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.093 -5.653 -2.416 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.501 -5.852 -1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.171 -5.907 -3.680 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.541 -7.407 -2.797 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.837 -6.709 -0.319 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.811 -8.300 -1.116 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.297 -7.391 -0.893 1.00 0.00 H new ATOM 19 N GLY A 2 -2.935 -6.067 -3.528 1.00 0.00 N ATOM 20 CA GLY A 2 -1.516 -5.808 -3.552 1.00 0.00 C ATOM 21 C GLY A 2 -1.112 -5.194 -4.866 1.00 0.00 C ATOM 22 O GLY A 2 -1.433 -5.723 -5.929 1.00 0.00 O ATOM 0 H GLY A 2 -3.522 -5.233 -3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.249 -5.139 -2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.968 -6.737 -3.395 1.00 0.00 H new ATOM 26 N ILE A 3 -0.423 -4.073 -4.805 1.00 0.00 N ATOM 27 CA ILE A 3 -0.127 -3.310 -6.001 1.00 0.00 C ATOM 28 C ILE A 3 1.319 -3.501 -6.433 1.00 0.00 C ATOM 29 O ILE A 3 2.075 -4.247 -5.808 1.00 0.00 O ATOM 30 CB ILE A 3 -0.416 -1.819 -5.770 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.559 -1.246 -4.739 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.859 -1.643 -5.311 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.303 0.204 -4.402 1.00 0.00 C ATOM 0 H ILE A 3 -0.058 -3.670 -3.942 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.771 -3.678 -6.800 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.279 -1.274 -6.704 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.498 -1.838 -3.826 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.576 -1.348 -5.118 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.062 -0.585 -5.148 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.534 -2.028 -6.076 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.014 -2.190 -4.381 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.033 0.541 -3.665 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.393 0.809 -5.304 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.702 0.311 -3.993 1.00 0.00 H new ATOM 45 N ASN A 4 1.693 -2.818 -7.502 1.00 0.00 N ATOM 46 CA ASN A 4 3.008 -2.997 -8.115 1.00 0.00 C ATOM 47 C ASN A 4 3.954 -1.888 -7.670 1.00 0.00 C ATOM 48 O ASN A 4 5.108 -1.817 -8.093 1.00 0.00 O ATOM 49 CB ASN A 4 2.865 -3.027 -9.644 1.00 0.00 C ATOM 50 CG ASN A 4 4.150 -3.400 -10.364 1.00 0.00 C ATOM 51 OD1 ASN A 4 4.900 -2.535 -10.818 1.00 0.00 O ATOM 52 ND2 ASN A 4 4.416 -4.692 -10.470 1.00 0.00 N ATOM 0 H ASN A 4 1.104 -2.129 -7.969 1.00 0.00 H new ATOM 0 HA ASN A 4 3.433 -3.947 -7.790 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.086 -3.740 -9.915 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.535 -2.047 -9.990 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.267 -5.001 -10.941 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.770 -5.379 -10.081 1.00 0.00 H new ATOM 59 N VAL A 5 3.449 -1.027 -6.799 1.00 0.00 N ATOM 60 CA VAL A 5 4.251 0.040 -6.225 1.00 0.00 C ATOM 61 C VAL A 5 5.300 -0.534 -5.275 1.00 0.00 C ATOM 62 O VAL A 5 5.109 -1.605 -4.689 1.00 0.00 O ATOM 63 CB VAL A 5 3.357 1.083 -5.502 1.00 0.00 C ATOM 64 CG1 VAL A 5 3.795 1.339 -4.068 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.329 2.387 -6.272 1.00 0.00 C ATOM 0 H VAL A 5 2.482 -1.048 -6.474 1.00 0.00 H new ATOM 0 HA VAL A 5 4.767 0.553 -7.036 1.00 0.00 H new ATOM 0 HB VAL A 5 2.354 0.659 -5.465 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.134 2.076 -3.612 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.747 0.409 -3.501 1.00 0.00 H new ATOM 0 HG13 VAL A 5 4.818 1.715 -4.062 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.697 3.105 -5.749 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.341 2.784 -6.351 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.929 2.211 -7.271 1.00 0.00 H new ATOM 75 N ASP A 6 6.401 0.182 -5.134 1.00 0.00 N ATOM 76 CA ASP A 6 7.518 -0.274 -4.319 1.00 0.00 C ATOM 77 C ASP A 6 7.586 0.519 -3.021 1.00 0.00 C ATOM 78 O ASP A 6 7.552 1.750 -3.027 1.00 0.00 O ATOM 79 CB ASP A 6 8.839 -0.164 -5.091 1.00 0.00 C ATOM 80 CG ASP A 6 9.114 1.233 -5.609 1.00 0.00 C ATOM 81 OD1 ASP A 6 8.569 1.602 -6.671 1.00 0.00 O ATOM 82 OD2 ASP A 6 9.877 1.975 -4.952 1.00 0.00 O ATOM 0 H ASP A 6 6.548 1.089 -5.576 1.00 0.00 H new ATOM 0 HA ASP A 6 7.357 -1.324 -4.075 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.659 -0.471 -4.441 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.820 -0.859 -5.931 1.00 0.00 H new ATOM 87 N CYS A 7 7.649 -0.194 -1.911 1.00 0.00 N ATOM 88 CA CYS A 7 7.655 0.433 -0.600 1.00 0.00 C ATOM 89 C CYS A 7 9.057 0.719 -0.095 1.00 0.00 C ATOM 90 O CYS A 7 9.979 -0.081 -0.272 1.00 0.00 O ATOM 91 CB CYS A 7 6.944 -0.457 0.415 1.00 0.00 C ATOM 92 SG CYS A 7 7.380 -2.224 0.290 1.00 0.00 S ATOM 0 H CYS A 7 7.697 -1.213 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 7 7.133 1.383 -0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.181 -0.105 1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.867 -0.349 0.285 1.00 0.00 H new ATOM 97 N LYS A 8 9.212 1.878 0.524 1.00 0.00 N ATOM 98 CA LYS A 8 10.366 2.140 1.358 1.00 0.00 C ATOM 99 C LYS A 8 10.047 1.665 2.769 1.00 0.00 C ATOM 100 O LYS A 8 10.931 1.383 3.572 1.00 0.00 O ATOM 101 CB LYS A 8 10.715 3.632 1.375 1.00 0.00 C ATOM 102 CG LYS A 8 12.009 3.917 2.108 1.00 0.00 C ATOM 103 CD LYS A 8 12.573 5.291 1.773 1.00 0.00 C ATOM 104 CE LYS A 8 11.692 6.417 2.283 1.00 0.00 C ATOM 105 NZ LYS A 8 12.162 7.745 1.809 1.00 0.00 N ATOM 0 H LYS A 8 8.550 2.652 0.462 1.00 0.00 H new ATOM 0 HA LYS A 8 11.229 1.608 0.957 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.794 3.995 0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.904 4.186 1.848 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.838 3.849 3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.744 3.153 1.853 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.569 5.388 2.206 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.685 5.381 0.693 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.667 6.255 1.951 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.680 6.404 3.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.534 8.488 2.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.131 7.911 2.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.149 7.767 0.769 1.00 0.00 H new ATOM 119 N HIS A 9 8.749 1.589 3.043 1.00 0.00 N ATOM 120 CA HIS A 9 8.219 1.144 4.330 1.00 0.00 C ATOM 121 C HIS A 9 6.705 1.003 4.231 1.00 0.00 C ATOM 122 O HIS A 9 6.108 1.524 3.291 1.00 0.00 O ATOM 123 CB HIS A 9 8.604 2.101 5.479 1.00 0.00 C ATOM 124 CG HIS A 9 8.423 3.556 5.165 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.378 4.294 4.508 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.386 4.397 5.386 1.00 0.00 C ATOM 127 CE1 HIS A 9 8.938 5.521 4.325 1.00 0.00 C ATOM 128 NE2 HIS A 9 7.732 5.616 4.853 1.00 0.00 N ATOM 0 H HIS A 9 8.025 1.838 2.369 1.00 0.00 H new ATOM 0 HA HIS A 9 8.663 0.176 4.565 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.005 1.855 6.356 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.646 1.927 5.746 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.460 4.156 5.887 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.473 6.316 3.827 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.152 6.455 4.864 1.00 0.00 H new ATOM 137 N SER A 10 6.088 0.314 5.176 1.00 0.00 N ATOM 138 CA SER A 10 4.657 0.026 5.103 1.00 0.00 C ATOM 139 C SER A 10 3.813 1.302 5.095 1.00 0.00 C ATOM 140 O SER A 10 2.873 1.431 4.308 1.00 0.00 O ATOM 141 CB SER A 10 4.262 -0.869 6.275 1.00 0.00 C ATOM 142 OG SER A 10 4.865 -0.423 7.476 1.00 0.00 O ATOM 0 H SER A 10 6.552 -0.058 6.005 1.00 0.00 H new ATOM 0 HA SER A 10 4.462 -0.489 4.162 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.178 -0.872 6.387 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.564 -1.896 6.071 1.00 0.00 H new ATOM 0 HG SER A 10 4.597 -1.010 8.214 1.00 0.00 H new ATOM 148 N GLY A 11 4.181 2.250 5.947 1.00 0.00 N ATOM 149 CA GLY A 11 3.412 3.474 6.106 1.00 0.00 C ATOM 150 C GLY A 11 3.220 4.249 4.815 1.00 0.00 C ATOM 151 O GLY A 11 2.202 4.918 4.634 1.00 0.00 O ATOM 0 H GLY A 11 5.010 2.193 6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.434 3.227 6.519 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.912 4.115 6.832 1.00 0.00 H new ATOM 155 N GLN A 12 4.181 4.156 3.906 1.00 0.00 N ATOM 156 CA GLN A 12 4.104 4.914 2.663 1.00 0.00 C ATOM 157 C GLN A 12 3.404 4.120 1.565 1.00 0.00 C ATOM 158 O GLN A 12 3.337 4.563 0.420 1.00 0.00 O ATOM 159 CB GLN A 12 5.498 5.374 2.215 1.00 0.00 C ATOM 160 CG GLN A 12 6.503 4.251 2.015 1.00 0.00 C ATOM 161 CD GLN A 12 6.592 3.775 0.581 1.00 0.00 C ATOM 162 OE1 GLN A 12 5.883 2.863 0.169 1.00 0.00 O ATOM 163 NE2 GLN A 12 7.480 4.382 -0.183 1.00 0.00 N ATOM 0 H GLN A 12 5.012 3.572 4.002 1.00 0.00 H new ATOM 0 HA GLN A 12 3.502 5.802 2.854 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.401 5.927 1.281 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.892 6.069 2.957 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.487 4.591 2.339 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.230 3.411 2.653 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.050 5.137 0.199 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.596 4.097 -1.155 1.00 0.00 H new ATOM 172 N CYS A 13 2.876 2.956 1.921 1.00 0.00 N ATOM 173 CA CYS A 13 2.099 2.159 0.982 1.00 0.00 C ATOM 174 C CYS A 13 0.658 2.631 0.974 1.00 0.00 C ATOM 175 O CYS A 13 -0.074 2.416 0.012 1.00 0.00 O ATOM 176 CB CYS A 13 2.159 0.675 1.339 1.00 0.00 C ATOM 177 SG CYS A 13 3.728 -0.134 0.905 1.00 0.00 S ATOM 0 H CYS A 13 2.971 2.544 2.849 1.00 0.00 H new ATOM 0 HA CYS A 13 2.528 2.288 -0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.990 0.564 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.344 0.158 0.832 1.00 0.00 H new ATOM 182 N LEU A 14 0.272 3.297 2.054 1.00 0.00 N ATOM 183 CA LEU A 14 -1.071 3.839 2.190 1.00 0.00 C ATOM 184 C LEU A 14 -1.380 4.792 1.043 1.00 0.00 C ATOM 185 O LEU A 14 -2.407 4.671 0.382 1.00 0.00 O ATOM 186 CB LEU A 14 -1.215 4.578 3.526 1.00 0.00 C ATOM 187 CG LEU A 14 -1.450 3.706 4.765 1.00 0.00 C ATOM 188 CD1 LEU A 14 -0.319 2.719 4.959 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.592 4.584 5.994 1.00 0.00 C ATOM 0 H LEU A 14 0.878 3.475 2.855 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.778 3.010 2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.313 5.168 3.689 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.044 5.281 3.440 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.370 3.141 4.617 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.512 2.114 5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.248 2.071 4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.618 3.260 5.087 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.759 3.958 6.871 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.681 5.167 6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.438 5.259 5.863 1.00 0.00 H new ATOM 201 N LYS A 15 -0.457 5.714 0.800 1.00 0.00 N ATOM 202 CA LYS A 15 -0.630 6.756 -0.195 1.00 0.00 C ATOM 203 C LYS A 15 -0.998 6.186 -1.584 1.00 0.00 C ATOM 204 O LYS A 15 -2.064 6.516 -2.109 1.00 0.00 O ATOM 205 CB LYS A 15 0.646 7.610 -0.241 1.00 0.00 C ATOM 206 CG LYS A 15 0.446 9.007 -0.793 1.00 0.00 C ATOM 207 CD LYS A 15 0.307 9.015 -2.307 1.00 0.00 C ATOM 208 CE LYS A 15 0.242 10.429 -2.859 1.00 0.00 C ATOM 209 NZ LYS A 15 1.507 11.175 -2.638 1.00 0.00 N ATOM 0 H LYS A 15 0.436 5.757 1.292 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.473 7.385 0.092 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.054 7.686 0.767 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.391 7.096 -0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.445 9.448 -0.346 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.290 9.633 -0.505 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.151 8.489 -2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.594 8.471 -2.592 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.026 10.391 -3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.581 10.965 -2.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.519 12.024 -3.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.574 11.456 -1.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.315 10.568 -2.882 1.00 0.00 H new ATOM 223 N PRO A 16 -0.160 5.321 -2.208 1.00 0.00 N ATOM 224 CA PRO A 16 -0.464 4.797 -3.541 1.00 0.00 C ATOM 225 C PRO A 16 -1.589 3.762 -3.542 1.00 0.00 C ATOM 226 O PRO A 16 -2.312 3.633 -4.529 1.00 0.00 O ATOM 227 CB PRO A 16 0.848 4.165 -3.999 1.00 0.00 C ATOM 228 CG PRO A 16 1.580 3.823 -2.749 1.00 0.00 C ATOM 229 CD PRO A 16 1.126 4.802 -1.696 1.00 0.00 C ATOM 0 HA PRO A 16 -0.822 5.589 -4.199 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.666 3.276 -4.603 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.423 4.857 -4.614 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.365 2.799 -2.443 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.657 3.891 -2.901 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.002 4.316 -0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.852 5.603 -1.559 1.00 0.00 H new ATOM 237 N CYS A 17 -1.747 3.031 -2.447 1.00 0.00 N ATOM 238 CA CYS A 17 -2.777 2.026 -2.355 1.00 0.00 C ATOM 239 C CYS A 17 -4.156 2.662 -2.243 1.00 0.00 C ATOM 240 O CYS A 17 -5.145 2.098 -2.705 1.00 0.00 O ATOM 241 CB CYS A 17 -2.494 1.122 -1.170 1.00 0.00 C ATOM 242 SG CYS A 17 -1.301 -0.203 -1.538 1.00 0.00 S ATOM 0 H CYS A 17 -1.169 3.122 -1.612 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.771 1.428 -3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.113 1.725 -0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.429 0.675 -0.832 1.00 0.00 H new ATOM 247 N LYS A 18 -4.214 3.847 -1.655 1.00 0.00 N ATOM 248 CA LYS A 18 -5.465 4.586 -1.571 1.00 0.00 C ATOM 249 C LYS A 18 -5.838 5.133 -2.941 1.00 0.00 C ATOM 250 O LYS A 18 -7.014 5.319 -3.256 1.00 0.00 O ATOM 251 CB LYS A 18 -5.348 5.711 -0.546 1.00 0.00 C ATOM 252 CG LYS A 18 -5.349 5.213 0.889 1.00 0.00 C ATOM 253 CD LYS A 18 -5.198 6.351 1.880 1.00 0.00 C ATOM 254 CE LYS A 18 -5.058 5.831 3.301 1.00 0.00 C ATOM 255 NZ LYS A 18 -4.911 6.932 4.287 1.00 0.00 N ATOM 0 H LYS A 18 -3.414 4.316 -1.231 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.256 3.912 -1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.429 6.268 -0.730 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.176 6.407 -0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.278 4.679 1.088 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.536 4.500 1.027 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.323 6.948 1.621 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.064 7.010 1.815 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.932 5.232 3.555 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.192 5.172 3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.819 6.532 5.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.062 7.489 4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.749 7.547 4.249 1.00 0.00 H new ATOM 269 N LYS A 19 -4.820 5.377 -3.757 1.00 0.00 N ATOM 270 CA LYS A 19 -5.024 5.752 -5.147 1.00 0.00 C ATOM 271 C LYS A 19 -5.471 4.533 -5.944 1.00 0.00 C ATOM 272 O LYS A 19 -6.313 4.628 -6.833 1.00 0.00 O ATOM 273 CB LYS A 19 -3.733 6.322 -5.738 1.00 0.00 C ATOM 274 CG LYS A 19 -3.841 6.689 -7.213 1.00 0.00 C ATOM 275 CD LYS A 19 -2.519 7.200 -7.766 1.00 0.00 C ATOM 276 CE LYS A 19 -1.427 6.141 -7.702 1.00 0.00 C ATOM 277 NZ LYS A 19 -1.746 4.952 -8.536 1.00 0.00 N ATOM 0 H LYS A 19 -3.841 5.321 -3.476 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.797 6.519 -5.199 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.446 7.209 -5.173 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.934 5.592 -5.613 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.160 5.816 -7.782 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.609 7.452 -7.343 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.657 7.517 -8.800 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.206 8.079 -7.202 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.484 6.574 -8.036 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.286 5.829 -6.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.915 4.329 -8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.543 4.435 -8.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.004 5.260 -9.495 1.00 0.00 H new ATOM 291 N ALA A 20 -4.892 3.385 -5.604 1.00 0.00 N ATOM 292 CA ALA A 20 -5.223 2.127 -6.255 1.00 0.00 C ATOM 293 C ALA A 20 -6.664 1.725 -5.960 1.00 0.00 C ATOM 294 O ALA A 20 -7.398 1.306 -6.854 1.00 0.00 O ATOM 295 CB ALA A 20 -4.264 1.033 -5.806 1.00 0.00 C ATOM 0 H ALA A 20 -4.185 3.303 -4.874 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.122 2.262 -7.332 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.523 0.097 -6.301 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.244 1.313 -6.069 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.338 0.905 -4.726 1.00 0.00 H new ATOM 301 N GLY A 21 -7.062 1.861 -4.705 1.00 0.00 N ATOM 302 CA GLY A 21 -8.421 1.535 -4.324 1.00 0.00 C ATOM 303 C GLY A 21 -8.493 0.725 -3.049 1.00 0.00 C ATOM 304 O GLY A 21 -9.502 0.079 -2.771 1.00 0.00 O ATOM 0 H GLY A 21 -6.469 2.191 -3.943 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.989 2.457 -4.196 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.896 0.977 -5.131 1.00 0.00 H new ATOM 308 N MET A 22 -7.424 0.745 -2.272 1.00 0.00 N ATOM 309 CA MET A 22 -7.393 0.020 -1.014 1.00 0.00 C ATOM 310 C MET A 22 -7.466 0.979 0.166 1.00 0.00 C ATOM 311 O MET A 22 -7.681 2.176 -0.020 1.00 0.00 O ATOM 312 CB MET A 22 -6.148 -0.866 -0.910 1.00 0.00 C ATOM 313 CG MET A 22 -6.155 -2.046 -1.872 1.00 0.00 C ATOM 314 SD MET A 22 -5.800 -1.571 -3.576 1.00 0.00 S ATOM 315 CE MET A 22 -5.967 -3.146 -4.409 1.00 0.00 C ATOM 0 H MET A 22 -6.568 1.254 -2.490 1.00 0.00 H new ATOM 0 HA MET A 22 -8.269 -0.629 -0.987 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.263 -0.258 -1.101 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.064 -1.241 0.110 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.418 -2.779 -1.544 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.129 -2.534 -1.832 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.777 -3.016 -5.474 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.249 -3.854 -3.996 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.978 -3.528 -4.265 1.00 0.00 H new ATOM 325 N ARG A 23 -7.306 0.457 1.375 1.00 0.00 N ATOM 326 CA ARG A 23 -7.449 1.279 2.569 1.00 0.00 C ATOM 327 C ARG A 23 -6.105 1.539 3.240 1.00 0.00 C ATOM 328 O ARG A 23 -5.689 2.686 3.406 1.00 0.00 O ATOM 329 CB ARG A 23 -8.421 0.611 3.550 1.00 0.00 C ATOM 330 CG ARG A 23 -9.848 0.594 3.039 1.00 0.00 C ATOM 331 CD ARG A 23 -10.850 0.290 4.140 1.00 0.00 C ATOM 332 NE ARG A 23 -10.837 -1.119 4.516 1.00 0.00 N ATOM 333 CZ ARG A 23 -11.377 -1.599 5.631 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.970 -0.785 6.495 1.00 0.00 N ATOM 335 NH2 ARG A 23 -11.322 -2.898 5.877 1.00 0.00 N ATOM 0 H ARG A 23 -7.080 -0.521 1.554 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.852 2.245 2.266 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.095 -0.412 3.739 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.387 1.137 4.504 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.084 1.560 2.593 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.940 -0.152 2.250 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.625 0.901 5.014 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.850 0.567 3.807 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.384 -1.778 3.883 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.013 0.216 6.305 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.382 -1.161 7.349 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.867 -3.524 5.213 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.735 -3.273 6.731 1.00 0.00 H new ATOM 349 N PHE A 24 -5.431 0.467 3.611 1.00 0.00 N ATOM 350 CA PHE A 24 -4.186 0.560 4.366 1.00 0.00 C ATOM 351 C PHE A 24 -3.005 0.262 3.451 1.00 0.00 C ATOM 352 O PHE A 24 -3.094 0.468 2.242 1.00 0.00 O ATOM 353 CB PHE A 24 -4.228 -0.433 5.531 1.00 0.00 C ATOM 354 CG PHE A 24 -5.622 -0.714 5.999 1.00 0.00 C ATOM 355 CD1 PHE A 24 -6.249 0.091 6.934 1.00 0.00 C ATOM 356 CD2 PHE A 24 -6.310 -1.784 5.472 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.544 -0.179 7.334 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.601 -2.059 5.863 1.00 0.00 C ATOM 359 CZ PHE A 24 -8.220 -1.256 6.797 1.00 0.00 C ATOM 0 H PHE A 24 -5.724 -0.487 3.402 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.069 1.568 4.763 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.757 -1.367 5.225 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.643 -0.038 6.361 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.723 0.936 7.354 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.830 -2.417 4.741 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.026 0.452 8.066 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.127 -2.901 5.439 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.232 -1.469 7.108 1.00 0.00 H new ATOM 369 N GLY A 25 -1.905 -0.216 4.021 1.00 0.00 N ATOM 370 CA GLY A 25 -0.742 -0.536 3.219 1.00 0.00 C ATOM 371 C GLY A 25 0.345 -1.221 4.015 1.00 0.00 C ATOM 372 O GLY A 25 0.644 -0.816 5.140 1.00 0.00 O ATOM 0 H GLY A 25 -1.799 -0.387 5.021 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.042 -1.180 2.392 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.344 0.380 2.782 1.00 0.00 H new ATOM 376 N LYS A 26 0.932 -2.262 3.440 1.00 0.00 N ATOM 377 CA LYS A 26 1.998 -2.994 4.097 1.00 0.00 C ATOM 378 C LYS A 26 3.128 -3.249 3.109 1.00 0.00 C ATOM 379 O LYS A 26 2.896 -3.377 1.908 1.00 0.00 O ATOM 380 CB LYS A 26 1.460 -4.318 4.638 1.00 0.00 C ATOM 381 CG LYS A 26 2.383 -5.022 5.618 1.00 0.00 C ATOM 382 CD LYS A 26 1.702 -6.227 6.252 1.00 0.00 C ATOM 383 CE LYS A 26 1.266 -7.244 5.206 1.00 0.00 C ATOM 384 NZ LYS A 26 0.490 -8.359 5.805 1.00 0.00 N ATOM 0 H LYS A 26 0.684 -2.617 2.516 1.00 0.00 H new ATOM 0 HA LYS A 26 2.382 -2.405 4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.504 -4.134 5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.265 -4.986 3.799 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.288 -5.343 5.102 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.691 -4.324 6.397 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.384 -6.701 6.958 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.834 -5.896 6.822 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.661 -6.747 4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.145 -7.644 4.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.213 -9.029 5.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.076 -8.850 6.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.362 -7.981 6.265 1.00 0.00 H new ATOM 398 N CYS A 27 4.340 -3.336 3.619 1.00 0.00 N ATOM 399 CA CYS A 27 5.508 -3.528 2.776 1.00 0.00 C ATOM 400 C CYS A 27 5.950 -4.979 2.847 1.00 0.00 C ATOM 401 O CYS A 27 6.417 -5.449 3.884 1.00 0.00 O ATOM 402 CB CYS A 27 6.645 -2.603 3.211 1.00 0.00 C ATOM 403 SG CYS A 27 8.113 -2.670 2.130 1.00 0.00 S ATOM 0 H CYS A 27 4.544 -3.277 4.617 1.00 0.00 H new ATOM 0 HA CYS A 27 5.247 -3.281 1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.275 -1.578 3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.943 -2.863 4.227 1.00 0.00 H new ATOM 408 N ILE A 28 5.789 -5.697 1.752 1.00 0.00 N ATOM 409 CA ILE A 28 6.064 -7.118 1.751 1.00 0.00 C ATOM 410 C ILE A 28 7.386 -7.403 1.019 1.00 0.00 C ATOM 411 O ILE A 28 8.438 -6.945 1.463 1.00 0.00 O ATOM 412 CB ILE A 28 4.842 -7.888 1.177 1.00 0.00 C ATOM 413 CG1 ILE A 28 3.645 -7.688 2.110 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.098 -9.374 0.987 1.00 0.00 C ATOM 415 CD1 ILE A 28 2.504 -8.648 1.862 1.00 0.00 C ATOM 0 H ILE A 28 5.471 -5.322 0.858 1.00 0.00 H new ATOM 0 HA ILE A 28 6.204 -7.481 2.769 1.00 0.00 H new ATOM 0 HB ILE A 28 4.642 -7.480 0.186 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.980 -7.797 3.142 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.278 -6.668 2.000 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.204 -9.849 0.584 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.927 -9.515 0.294 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.347 -9.826 1.947 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.696 -8.441 2.563 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.140 -8.525 0.842 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.853 -9.671 2.002 1.00 0.00 H new ATOM 427 N ASN A 29 7.353 -8.105 -0.105 1.00 0.00 N ATOM 428 CA ASN A 29 8.579 -8.456 -0.811 1.00 0.00 C ATOM 429 C ASN A 29 8.929 -7.389 -1.839 1.00 0.00 C ATOM 430 O ASN A 29 9.311 -7.689 -2.968 1.00 0.00 O ATOM 431 CB ASN A 29 8.469 -9.851 -1.456 1.00 0.00 C ATOM 432 CG ASN A 29 7.201 -10.075 -2.275 1.00 0.00 C ATOM 433 OD1 ASN A 29 6.673 -11.185 -2.323 1.00 0.00 O ATOM 434 ND2 ASN A 29 6.709 -9.044 -2.936 1.00 0.00 N ATOM 0 H ASN A 29 6.497 -8.441 -0.546 1.00 0.00 H new ATOM 0 HA ASN A 29 9.391 -8.499 -0.086 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.334 -10.008 -2.100 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.516 -10.605 -0.670 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.870 -9.156 -3.505 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.168 -8.135 -2.878 1.00 0.00 H new ATOM 441 N GLY A 30 8.791 -6.142 -1.428 1.00 0.00 N ATOM 442 CA GLY A 30 9.021 -5.033 -2.325 1.00 0.00 C ATOM 443 C GLY A 30 7.731 -4.527 -2.934 1.00 0.00 C ATOM 444 O GLY A 30 7.743 -3.614 -3.759 1.00 0.00 O ATOM 0 H GLY A 30 8.521 -5.876 -0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.510 -4.223 -1.784 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.701 -5.342 -3.119 1.00 0.00 H new ATOM 448 N LYS A 31 6.615 -5.124 -2.528 1.00 0.00 N ATOM 449 CA LYS A 31 5.315 -4.726 -3.028 1.00 0.00 C ATOM 450 C LYS A 31 4.489 -4.137 -1.902 1.00 0.00 C ATOM 451 O LYS A 31 4.661 -4.509 -0.736 1.00 0.00 O ATOM 452 CB LYS A 31 4.565 -5.925 -3.611 1.00 0.00 C ATOM 453 CG LYS A 31 4.247 -6.986 -2.570 1.00 0.00 C ATOM 454 CD LYS A 31 3.037 -7.821 -2.949 1.00 0.00 C ATOM 455 CE LYS A 31 3.276 -8.652 -4.199 1.00 0.00 C ATOM 456 NZ LYS A 31 2.047 -9.366 -4.640 1.00 0.00 N ATOM 0 H LYS A 31 6.591 -5.887 -1.852 1.00 0.00 H new ATOM 0 HA LYS A 31 5.468 -3.984 -3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.637 -5.580 -4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.164 -6.370 -4.406 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.111 -7.639 -2.444 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.067 -6.506 -1.608 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.780 -8.481 -2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.182 -7.165 -3.110 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.627 -8.005 -5.003 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.067 -9.377 -4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.255 -9.920 -5.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.726 -10.004 -3.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.300 -8.674 -4.850 1.00 0.00 H new ATOM 470 N CYS A 32 3.598 -3.233 -2.248 1.00 0.00 N ATOM 471 CA CYS A 32 2.654 -2.701 -1.287 1.00 0.00 C ATOM 472 C CYS A 32 1.373 -3.528 -1.289 1.00 0.00 C ATOM 473 O CYS A 32 0.458 -3.279 -2.079 1.00 0.00 O ATOM 474 CB CYS A 32 2.358 -1.227 -1.587 1.00 0.00 C ATOM 475 SG CYS A 32 3.723 -0.106 -1.126 1.00 0.00 S ATOM 0 H CYS A 32 3.507 -2.850 -3.189 1.00 0.00 H new ATOM 0 HA CYS A 32 3.095 -2.761 -0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.149 -1.115 -2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.456 -0.929 -1.052 1.00 0.00 H new ATOM 480 N ASP A 33 1.338 -4.554 -0.444 1.00 0.00 N ATOM 481 CA ASP A 33 0.118 -5.313 -0.227 1.00 0.00 C ATOM 482 C ASP A 33 -0.789 -4.545 0.718 1.00 0.00 C ATOM 483 O ASP A 33 -0.417 -4.264 1.857 1.00 0.00 O ATOM 484 CB ASP A 33 0.441 -6.685 0.352 1.00 0.00 C ATOM 485 CG ASP A 33 -0.795 -7.531 0.611 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.359 -7.439 1.721 1.00 0.00 O ATOM 487 OD2 ASP A 33 -1.224 -8.271 -0.300 1.00 0.00 O ATOM 0 H ASP A 33 2.140 -4.876 0.099 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.390 -5.456 -1.181 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.100 -7.216 -0.335 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.989 -6.558 1.286 1.00 0.00 H new ATOM 492 N CYS A 34 -1.966 -4.194 0.239 1.00 0.00 N ATOM 493 CA CYS A 34 -2.866 -3.345 0.996 1.00 0.00 C ATOM 494 C CYS A 34 -4.277 -3.909 0.970 1.00 0.00 C ATOM 495 O CYS A 34 -4.743 -4.381 -0.068 1.00 0.00 O ATOM 496 CB CYS A 34 -2.849 -1.937 0.407 1.00 0.00 C ATOM 497 SG CYS A 34 -1.175 -1.250 0.189 1.00 0.00 S ATOM 0 H CYS A 34 -2.322 -4.484 -0.672 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.533 -3.307 2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.354 -1.951 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.422 -1.275 1.056 1.00 0.00 H new ATOM 502 N THR A 35 -4.959 -3.837 2.101 1.00 0.00 N ATOM 503 CA THR A 35 -6.284 -4.405 2.227 1.00 0.00 C ATOM 504 C THR A 35 -7.312 -3.389 1.759 1.00 0.00 C ATOM 505 O THR A 35 -7.247 -2.211 2.128 1.00 0.00 O ATOM 506 CB THR A 35 -6.570 -4.824 3.683 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.574 -5.758 4.118 1.00 0.00 O ATOM 508 CG2 THR A 35 -7.952 -5.449 3.818 1.00 0.00 C ATOM 0 H THR A 35 -4.611 -3.387 2.948 1.00 0.00 H new ATOM 0 HA THR A 35 -6.345 -5.298 1.606 1.00 0.00 H new ATOM 0 HB THR A 35 -6.539 -3.931 4.307 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.756 -6.022 5.044 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.123 -5.733 4.856 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.709 -4.728 3.510 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.015 -6.334 3.184 1.00 0.00 H new ATOM 516 N PRO A 36 -8.248 -3.819 0.907 1.00 0.00 N ATOM 517 CA PRO A 36 -9.231 -2.933 0.311 1.00 0.00 C ATOM 518 C PRO A 36 -10.413 -2.668 1.233 1.00 0.00 C ATOM 519 O PRO A 36 -10.330 -2.871 2.445 1.00 0.00 O ATOM 520 CB PRO A 36 -9.658 -3.710 -0.930 1.00 0.00 C ATOM 521 CG PRO A 36 -9.579 -5.134 -0.508 1.00 0.00 C ATOM 522 CD PRO A 36 -8.427 -5.217 0.459 1.00 0.00 C ATOM 0 HA PRO A 36 -8.833 -1.941 0.098 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.667 -3.441 -1.241 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.999 -3.507 -1.774 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.508 -5.453 -0.036 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.416 -5.787 -1.366 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.652 -5.880 1.294 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.528 -5.603 -0.021 1.00 0.00 H new ATOM 530 N LYS A 37 -11.499 -2.201 0.646 1.00 0.00 N ATOM 531 CA LYS A 37 -12.704 -1.882 1.397 1.00 0.00 C ATOM 532 C LYS A 37 -13.370 -3.166 1.878 1.00 0.00 C ATOM 533 O LYS A 37 -14.051 -3.820 1.063 1.00 0.00 O ATOM 534 CB LYS A 37 -13.698 -1.075 0.548 1.00 0.00 C ATOM 535 CG LYS A 37 -13.268 0.353 0.212 1.00 0.00 C ATOM 536 CD LYS A 37 -12.085 0.395 -0.743 1.00 0.00 C ATOM 537 CE LYS A 37 -11.944 1.756 -1.412 1.00 0.00 C ATOM 538 NZ LYS A 37 -11.822 2.864 -0.429 1.00 0.00 N ATOM 539 OXT LYS A 37 -13.205 -3.522 3.061 1.00 0.00 O ATOM 0 H LYS A 37 -11.573 -2.032 -0.357 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.413 -1.273 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.873 -1.612 -0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.651 -1.034 1.076 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.108 0.887 -0.232 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.007 0.877 1.132 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.170 0.162 -0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.207 -0.374 -1.506 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.067 1.750 -2.059 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.809 1.935 -2.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.594 3.747 -0.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.722 2.977 0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.065 2.644 0.250 1.00 0.00 H new