USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 290 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 HIS : no HE2:sc= -0.273 K(o=-0.079,f=-4.1!) USER MOD Set 1.2: A 12 GLN : amide:sc= 0.194 K(o=-0.079,f=-1.2) USER MOD Single : A 1 VAL N :NH3+ 175:sc= 1.28 (180deg=1.19) USER MOD Single : A 4 ASN : amide:sc= 0.0993 X(o=0.099,f=-0.32) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc=-0.00804 (180deg=-0.126) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= -0.0238 (180deg=-0.167) USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= -0.0687 (180deg=-0.369) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc=-0.00779 (180deg=-0.127) USER MOD Single : A 22 MET CE :methyl 168:sc=-0.00653 (180deg=-0.193) USER MOD Single : A 26 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0471) USER MOD Single : A 29 ASN : amide:sc= -0.162 X(o=-0.16,f=-0.35) USER MOD Single : A 31 LYS NZ :NH3+ -165:sc= -0.024 (180deg=-0.241) USER MOD Single : A 35 THR OG1 : rot -170:sc= -0.0129 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.459 -6.793 -2.186 1.00 0.00 N ATOM 2 CA VAL A 1 -3.125 -6.524 -3.602 1.00 0.00 C ATOM 3 C VAL A 1 -1.860 -5.682 -3.699 1.00 0.00 C ATOM 4 O VAL A 1 -1.632 -4.797 -2.881 1.00 0.00 O ATOM 5 CB VAL A 1 -4.273 -5.799 -4.333 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.505 -6.687 -4.434 1.00 0.00 C ATOM 7 CG2 VAL A 1 -4.611 -4.507 -3.624 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.368 -7.295 -2.133 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.714 -7.380 -1.759 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.530 -5.893 -1.669 1.00 0.00 H new ATOM 0 HA VAL A 1 -2.965 -7.489 -4.083 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.940 -5.569 -5.345 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.299 -6.150 -4.954 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -5.256 -7.593 -4.987 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.843 -6.955 -3.433 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.423 -4.005 -4.150 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -4.920 -4.723 -2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.734 -3.860 -3.609 1.00 0.00 H new ATOM 19 N GLY A 2 -1.038 -5.963 -4.695 1.00 0.00 N ATOM 20 CA GLY A 2 0.226 -5.269 -4.828 1.00 0.00 C ATOM 21 C GLY A 2 0.150 -4.090 -5.773 1.00 0.00 C ATOM 22 O GLY A 2 -0.443 -4.182 -6.853 1.00 0.00 O ATOM 0 H GLY A 2 -1.222 -6.660 -5.416 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.550 -4.922 -3.847 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.983 -5.967 -5.185 1.00 0.00 H new ATOM 26 N ILE A 3 0.745 -2.980 -5.364 1.00 0.00 N ATOM 27 CA ILE A 3 0.800 -1.783 -6.188 1.00 0.00 C ATOM 28 C ILE A 3 2.236 -1.505 -6.624 1.00 0.00 C ATOM 29 O ILE A 3 3.155 -2.248 -6.277 1.00 0.00 O ATOM 30 CB ILE A 3 0.258 -0.553 -5.430 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.974 -0.406 -4.086 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.247 -0.674 -5.231 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.665 0.886 -3.364 1.00 0.00 C ATOM 0 H ILE A 3 1.201 -2.884 -4.457 1.00 0.00 H new ATOM 0 HA ILE A 3 0.175 -1.960 -7.063 1.00 0.00 H new ATOM 0 HB ILE A 3 0.452 0.341 -6.023 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.698 -1.244 -3.445 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.050 -0.471 -4.250 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.615 0.201 -4.695 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.738 -0.738 -6.202 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.467 -1.572 -4.654 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.210 0.915 -2.421 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.967 1.730 -3.984 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.405 0.945 -3.167 1.00 0.00 H new ATOM 45 N ASN A 4 2.420 -0.421 -7.365 1.00 0.00 N ATOM 46 CA ASN A 4 3.730 -0.053 -7.908 1.00 0.00 C ATOM 47 C ASN A 4 4.596 0.666 -6.872 1.00 0.00 C ATOM 48 O ASN A 4 5.288 1.635 -7.188 1.00 0.00 O ATOM 49 CB ASN A 4 3.562 0.837 -9.148 1.00 0.00 C ATOM 50 CG ASN A 4 2.657 2.036 -8.900 1.00 0.00 C ATOM 51 OD1 ASN A 4 1.460 1.989 -9.178 1.00 0.00 O ATOM 52 ND2 ASN A 4 3.213 3.108 -8.356 1.00 0.00 N ATOM 0 H ASN A 4 1.672 0.229 -7.609 1.00 0.00 H new ATOM 0 HA ASN A 4 4.236 -0.977 -8.186 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.542 1.189 -9.472 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.152 0.241 -9.963 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.645 3.931 -8.154 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.210 3.111 -8.139 1.00 0.00 H new ATOM 59 N VAL A 5 4.562 0.183 -5.641 1.00 0.00 N ATOM 60 CA VAL A 5 5.320 0.784 -4.552 1.00 0.00 C ATOM 61 C VAL A 5 6.123 -0.298 -3.833 1.00 0.00 C ATOM 62 O VAL A 5 5.701 -1.457 -3.780 1.00 0.00 O ATOM 63 CB VAL A 5 4.379 1.512 -3.557 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.156 2.147 -2.412 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.557 2.568 -4.276 1.00 0.00 C ATOM 0 H VAL A 5 4.012 -0.632 -5.368 1.00 0.00 H new ATOM 0 HA VAL A 5 6.004 1.525 -4.967 1.00 0.00 H new ATOM 0 HB VAL A 5 3.708 0.764 -3.135 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.463 2.648 -1.736 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.699 1.374 -1.868 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.863 2.874 -2.811 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.903 3.068 -3.562 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.224 3.300 -4.732 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.954 2.094 -5.051 1.00 0.00 H new ATOM 75 N LYS A 6 7.285 0.072 -3.313 1.00 0.00 N ATOM 76 CA LYS A 6 8.175 -0.880 -2.664 1.00 0.00 C ATOM 77 C LYS A 6 8.062 -0.783 -1.145 1.00 0.00 C ATOM 78 O LYS A 6 7.653 0.248 -0.603 1.00 0.00 O ATOM 79 CB LYS A 6 9.616 -0.627 -3.106 1.00 0.00 C ATOM 80 CG LYS A 6 9.808 -0.706 -4.614 1.00 0.00 C ATOM 81 CD LYS A 6 11.244 -0.413 -5.022 1.00 0.00 C ATOM 82 CE LYS A 6 12.193 -1.501 -4.555 1.00 0.00 C ATOM 83 NZ LYS A 6 13.600 -1.196 -4.917 1.00 0.00 N ATOM 0 H LYS A 6 7.635 1.030 -3.328 1.00 0.00 H new ATOM 0 HA LYS A 6 7.881 -1.887 -2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.927 0.358 -2.759 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.269 -1.355 -2.625 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.527 -1.700 -4.964 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.140 0.004 -5.102 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.302 -0.320 -6.106 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.553 0.544 -4.603 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.112 -1.615 -3.474 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.901 -2.453 -4.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.219 -1.962 -4.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 13.682 -1.112 -5.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 13.886 -0.300 -4.473 1.00 0.00 H new ATOM 97 N CYS A 7 8.437 -1.860 -0.467 1.00 0.00 N ATOM 98 CA CYS A 7 8.317 -1.947 0.985 1.00 0.00 C ATOM 99 C CYS A 7 9.433 -1.175 1.681 1.00 0.00 C ATOM 100 O CYS A 7 10.412 -1.756 2.162 1.00 0.00 O ATOM 101 CB CYS A 7 8.336 -3.411 1.430 1.00 0.00 C ATOM 102 SG CYS A 7 8.174 -3.662 3.231 1.00 0.00 S ATOM 0 H CYS A 7 8.831 -2.694 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 7 7.366 -1.497 1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.525 -3.940 0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 7 9.268 -3.866 1.096 1.00 0.00 H new ATOM 107 N LYS A 8 9.292 0.141 1.719 1.00 0.00 N ATOM 108 CA LYS A 8 10.219 0.975 2.447 1.00 0.00 C ATOM 109 C LYS A 8 9.729 1.164 3.878 1.00 0.00 C ATOM 110 O LYS A 8 10.459 0.914 4.833 1.00 0.00 O ATOM 111 CB LYS A 8 10.380 2.324 1.742 1.00 0.00 C ATOM 112 CG LYS A 8 10.889 2.196 0.316 1.00 0.00 C ATOM 113 CD LYS A 8 11.023 3.551 -0.359 1.00 0.00 C ATOM 114 CE LYS A 8 11.472 3.411 -1.805 1.00 0.00 C ATOM 115 NZ LYS A 8 12.822 2.796 -1.916 1.00 0.00 N ATOM 0 H LYS A 8 8.541 0.649 1.252 1.00 0.00 H new ATOM 0 HA LYS A 8 11.194 0.489 2.477 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.420 2.839 1.733 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.070 2.945 2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.857 1.694 0.319 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.207 1.569 -0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.067 4.073 -0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.741 4.162 0.188 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.751 2.802 -2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.482 4.393 -2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.159 2.874 -2.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.482 3.291 -1.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.770 1.793 -1.646 1.00 0.00 H new ATOM 129 N HIS A 9 8.477 1.595 4.018 1.00 0.00 N ATOM 130 CA HIS A 9 7.890 1.863 5.331 1.00 0.00 C ATOM 131 C HIS A 9 6.400 1.540 5.285 1.00 0.00 C ATOM 132 O HIS A 9 5.714 1.883 4.323 1.00 0.00 O ATOM 133 CB HIS A 9 8.085 3.337 5.728 1.00 0.00 C ATOM 134 CG HIS A 9 9.464 3.863 5.465 1.00 0.00 C ATOM 135 ND1 HIS A 9 9.817 4.456 4.270 1.00 0.00 N ATOM 136 CD2 HIS A 9 10.592 3.832 6.214 1.00 0.00 C ATOM 137 CE1 HIS A 9 11.098 4.754 4.290 1.00 0.00 C ATOM 138 NE2 HIS A 9 11.592 4.392 5.458 1.00 0.00 N ATOM 0 H HIS A 9 7.846 1.767 3.235 1.00 0.00 H new ATOM 0 HA HIS A 9 8.388 1.239 6.073 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.365 3.947 5.183 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.861 3.449 6.789 1.00 0.00 H new ATOM 0 HD1 HIS A 9 9.183 4.635 3.492 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.687 3.441 7.216 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.651 5.217 3.486 1.00 0.00 H new ATOM 147 N SER A 10 5.909 0.886 6.333 1.00 0.00 N ATOM 148 CA SER A 10 4.527 0.425 6.385 1.00 0.00 C ATOM 149 C SER A 10 3.538 1.589 6.376 1.00 0.00 C ATOM 150 O SER A 10 2.491 1.517 5.737 1.00 0.00 O ATOM 151 CB SER A 10 4.311 -0.440 7.630 1.00 0.00 C ATOM 152 OG SER A 10 4.697 0.246 8.812 1.00 0.00 O ATOM 0 H SER A 10 6.455 0.662 7.165 1.00 0.00 H new ATOM 0 HA SER A 10 4.342 -0.170 5.491 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.261 -0.725 7.699 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.886 -1.362 7.539 1.00 0.00 H new ATOM 0 HG SER A 10 4.546 -0.331 9.589 1.00 0.00 H new ATOM 158 N GLY A 11 3.873 2.661 7.082 1.00 0.00 N ATOM 159 CA GLY A 11 3.004 3.822 7.113 1.00 0.00 C ATOM 160 C GLY A 11 3.070 4.611 5.823 1.00 0.00 C ATOM 161 O GLY A 11 2.160 5.371 5.500 1.00 0.00 O ATOM 0 H GLY A 11 4.728 2.748 7.632 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.977 3.502 7.291 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.287 4.465 7.947 1.00 0.00 H new ATOM 165 N GLN A 12 4.144 4.403 5.073 1.00 0.00 N ATOM 166 CA GLN A 12 4.345 5.085 3.802 1.00 0.00 C ATOM 167 C GLN A 12 3.356 4.564 2.767 1.00 0.00 C ATOM 168 O GLN A 12 2.979 5.269 1.836 1.00 0.00 O ATOM 169 CB GLN A 12 5.776 4.852 3.319 1.00 0.00 C ATOM 170 CG GLN A 12 6.155 5.627 2.073 1.00 0.00 C ATOM 171 CD GLN A 12 7.444 5.114 1.467 1.00 0.00 C ATOM 172 OE1 GLN A 12 8.538 5.548 1.831 1.00 0.00 O ATOM 173 NE2 GLN A 12 7.323 4.175 0.545 1.00 0.00 N ATOM 0 H GLN A 12 4.895 3.761 5.326 1.00 0.00 H new ATOM 0 HA GLN A 12 4.179 6.154 3.938 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.464 5.119 4.121 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.911 3.788 3.124 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.352 5.552 1.339 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.264 6.683 2.320 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.397 3.844 0.273 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.155 3.781 0.106 1.00 0.00 H new ATOM 182 N CYS A 13 2.922 3.329 2.964 1.00 0.00 N ATOM 183 CA CYS A 13 2.039 2.659 2.023 1.00 0.00 C ATOM 184 C CYS A 13 0.590 3.114 2.161 1.00 0.00 C ATOM 185 O CYS A 13 -0.244 2.819 1.308 1.00 0.00 O ATOM 186 CB CYS A 13 2.130 1.153 2.222 1.00 0.00 C ATOM 187 SG CYS A 13 3.342 0.340 1.148 1.00 0.00 S ATOM 0 H CYS A 13 3.171 2.765 3.777 1.00 0.00 H new ATOM 0 HA CYS A 13 2.367 2.926 1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.386 0.949 3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.149 0.713 2.043 1.00 0.00 H new ATOM 192 N LEU A 14 0.295 3.846 3.223 1.00 0.00 N ATOM 193 CA LEU A 14 -1.069 4.285 3.488 1.00 0.00 C ATOM 194 C LEU A 14 -1.613 5.146 2.352 1.00 0.00 C ATOM 195 O LEU A 14 -2.719 4.914 1.853 1.00 0.00 O ATOM 196 CB LEU A 14 -1.120 5.066 4.799 1.00 0.00 C ATOM 197 CG LEU A 14 -0.846 4.245 6.062 1.00 0.00 C ATOM 198 CD1 LEU A 14 -0.939 5.122 7.299 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.815 3.076 6.164 1.00 0.00 C ATOM 0 H LEU A 14 0.979 4.149 3.916 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.695 3.396 3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.393 5.877 4.748 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.104 5.525 4.891 1.00 0.00 H new ATOM 0 HG LEU A 14 0.166 3.846 5.997 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.741 4.521 8.187 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.204 5.924 7.233 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.939 5.551 7.367 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.603 2.506 7.068 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.837 3.453 6.204 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.700 2.431 5.293 1.00 0.00 H new ATOM 211 N LYS A 15 -0.827 6.129 1.945 1.00 0.00 N ATOM 212 CA LYS A 15 -1.250 7.094 0.935 1.00 0.00 C ATOM 213 C LYS A 15 -1.425 6.463 -0.459 1.00 0.00 C ATOM 214 O LYS A 15 -2.516 6.539 -1.024 1.00 0.00 O ATOM 215 CB LYS A 15 -0.268 8.263 0.864 1.00 0.00 C ATOM 216 CG LYS A 15 0.036 8.890 2.214 1.00 0.00 C ATOM 217 CD LYS A 15 0.823 10.181 2.064 1.00 0.00 C ATOM 218 CE LYS A 15 1.285 10.715 3.410 1.00 0.00 C ATOM 219 NZ LYS A 15 0.163 10.857 4.375 1.00 0.00 N ATOM 0 H LYS A 15 0.117 6.283 2.300 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.229 7.460 1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.664 7.916 0.417 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.675 9.027 0.202 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.897 9.090 2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.602 8.186 2.824 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.688 10.008 1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.205 10.929 1.568 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.037 10.044 3.826 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.765 11.683 3.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.481 11.407 5.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.630 11.348 3.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.147 9.915 4.687 1.00 0.00 H new ATOM 233 N PRO A 16 -0.377 5.823 -1.042 1.00 0.00 N ATOM 234 CA PRO A 16 -0.446 5.314 -2.419 1.00 0.00 C ATOM 235 C PRO A 16 -1.515 4.239 -2.599 1.00 0.00 C ATOM 236 O PRO A 16 -2.033 4.045 -3.701 1.00 0.00 O ATOM 237 CB PRO A 16 0.949 4.736 -2.678 1.00 0.00 C ATOM 238 CG PRO A 16 1.530 4.493 -1.330 1.00 0.00 C ATOM 239 CD PRO A 16 0.935 5.538 -0.426 1.00 0.00 C ATOM 0 HA PRO A 16 -0.722 6.104 -3.117 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.891 3.812 -3.254 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.563 5.431 -3.251 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.290 3.490 -0.977 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.617 4.571 -1.354 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.828 5.171 0.595 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.559 6.431 -0.380 1.00 0.00 H new ATOM 247 N CYS A 17 -1.845 3.546 -1.519 1.00 0.00 N ATOM 248 CA CYS A 17 -2.885 2.542 -1.545 1.00 0.00 C ATOM 249 C CYS A 17 -4.262 3.194 -1.544 1.00 0.00 C ATOM 250 O CYS A 17 -5.178 2.745 -2.231 1.00 0.00 O ATOM 251 CB CYS A 17 -2.729 1.622 -0.345 1.00 0.00 C ATOM 252 SG CYS A 17 -1.269 0.542 -0.426 1.00 0.00 S ATOM 0 H CYS A 17 -1.400 3.666 -0.609 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.792 1.957 -2.460 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.670 2.228 0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.622 1.003 -0.256 1.00 0.00 H new ATOM 257 N LYS A 18 -4.396 4.271 -0.785 1.00 0.00 N ATOM 258 CA LYS A 18 -5.635 5.012 -0.720 1.00 0.00 C ATOM 259 C LYS A 18 -5.951 5.654 -2.068 1.00 0.00 C ATOM 260 O LYS A 18 -7.107 5.706 -2.495 1.00 0.00 O ATOM 261 CB LYS A 18 -5.507 6.081 0.352 1.00 0.00 C ATOM 262 CG LYS A 18 -6.596 7.116 0.297 1.00 0.00 C ATOM 263 CD LYS A 18 -7.916 6.578 0.826 1.00 0.00 C ATOM 264 CE LYS A 18 -8.998 7.644 0.806 1.00 0.00 C ATOM 265 NZ LYS A 18 -8.619 8.839 1.605 1.00 0.00 N ATOM 0 H LYS A 18 -3.650 4.650 -0.202 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.451 4.333 -0.473 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.518 5.605 1.332 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.541 6.575 0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.299 7.987 0.881 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.727 7.451 -0.732 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.231 5.726 0.223 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.780 6.215 1.845 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.192 7.944 -0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.926 7.226 1.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.462 9.423 1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.216 8.535 2.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.913 9.396 1.083 1.00 0.00 H new ATOM 279 N LYS A 19 -4.910 6.111 -2.749 1.00 0.00 N ATOM 280 CA LYS A 19 -5.066 6.785 -4.032 1.00 0.00 C ATOM 281 C LYS A 19 -5.351 5.758 -5.114 1.00 0.00 C ATOM 282 O LYS A 19 -5.682 6.091 -6.250 1.00 0.00 O ATOM 283 CB LYS A 19 -3.801 7.569 -4.375 1.00 0.00 C ATOM 284 CG LYS A 19 -3.398 8.581 -3.312 1.00 0.00 C ATOM 285 CD LYS A 19 -4.432 9.684 -3.157 1.00 0.00 C ATOM 286 CE LYS A 19 -4.094 10.601 -1.993 1.00 0.00 C ATOM 287 NZ LYS A 19 -2.747 11.219 -2.136 1.00 0.00 N ATOM 0 H LYS A 19 -3.944 6.027 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.901 7.483 -3.969 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.980 6.868 -4.526 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.953 8.090 -5.320 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.265 8.071 -2.358 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.436 9.020 -3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.486 10.266 -4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.416 9.243 -3.001 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.846 11.386 -1.921 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.135 10.034 -1.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.627 11.960 -1.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.016 10.491 -2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.656 11.639 -3.083 1.00 0.00 H new ATOM 301 N ALA A 20 -5.239 4.503 -4.721 1.00 0.00 N ATOM 302 CA ALA A 20 -5.428 3.383 -5.626 1.00 0.00 C ATOM 303 C ALA A 20 -6.843 2.835 -5.503 1.00 0.00 C ATOM 304 O ALA A 20 -7.188 1.824 -6.116 1.00 0.00 O ATOM 305 CB ALA A 20 -4.405 2.297 -5.322 1.00 0.00 C ATOM 0 H ALA A 20 -5.014 4.230 -3.764 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.283 3.725 -6.651 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.551 1.459 -6.003 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.400 2.698 -5.450 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.531 1.955 -4.295 1.00 0.00 H new ATOM 311 N GLY A 21 -7.660 3.514 -4.709 1.00 0.00 N ATOM 312 CA GLY A 21 -9.018 3.068 -4.480 1.00 0.00 C ATOM 313 C GLY A 21 -9.077 1.956 -3.458 1.00 0.00 C ATOM 314 O GLY A 21 -9.990 1.130 -3.473 1.00 0.00 O ATOM 0 H GLY A 21 -7.404 4.370 -4.217 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.624 3.908 -4.140 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.451 2.723 -5.419 1.00 0.00 H new ATOM 318 N MET A 22 -8.095 1.934 -2.568 1.00 0.00 N ATOM 319 CA MET A 22 -7.998 0.894 -1.558 1.00 0.00 C ATOM 320 C MET A 22 -7.963 1.530 -0.173 1.00 0.00 C ATOM 321 O MET A 22 -7.952 2.757 -0.061 1.00 0.00 O ATOM 322 CB MET A 22 -6.755 0.035 -1.816 1.00 0.00 C ATOM 323 CG MET A 22 -6.668 -0.433 -3.262 1.00 0.00 C ATOM 324 SD MET A 22 -5.076 -1.155 -3.689 1.00 0.00 S ATOM 325 CE MET A 22 -5.311 -1.451 -5.442 1.00 0.00 C ATOM 0 H MET A 22 -7.351 2.630 -2.527 1.00 0.00 H new ATOM 0 HA MET A 22 -8.871 0.243 -1.609 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.862 0.608 -1.567 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.772 -0.832 -1.156 1.00 0.00 H new ATOM 0 HG2 MET A 22 -7.452 -1.168 -3.445 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.863 0.413 -3.922 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.353 -1.696 -5.901 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.003 -2.282 -5.581 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.720 -0.556 -5.911 1.00 0.00 H new ATOM 335 N ARG A 23 -7.963 0.725 0.878 1.00 0.00 N ATOM 336 CA ARG A 23 -8.046 1.272 2.229 1.00 0.00 C ATOM 337 C ARG A 23 -6.658 1.600 2.791 1.00 0.00 C ATOM 338 O ARG A 23 -6.222 2.753 2.748 1.00 0.00 O ATOM 339 CB ARG A 23 -8.788 0.309 3.155 1.00 0.00 C ATOM 340 CG ARG A 23 -9.195 0.937 4.470 1.00 0.00 C ATOM 341 CD ARG A 23 -10.690 1.157 4.541 1.00 0.00 C ATOM 342 NE ARG A 23 -11.435 -0.095 4.468 1.00 0.00 N ATOM 343 CZ ARG A 23 -12.642 -0.275 5.001 1.00 0.00 C ATOM 344 NH1 ARG A 23 -13.253 0.722 5.634 1.00 0.00 N ATOM 345 NH2 ARG A 23 -13.233 -1.457 4.903 1.00 0.00 N ATOM 0 H ARG A 23 -7.908 -0.292 0.828 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.608 2.204 2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.678 -0.060 2.646 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.153 -0.555 3.354 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.881 0.295 5.293 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.680 1.890 4.594 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.936 1.671 5.470 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.999 1.810 3.724 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.005 -0.880 3.979 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.797 1.631 5.713 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.177 0.578 6.040 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.763 -2.224 4.421 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.157 -1.600 5.310 1.00 0.00 H new ATOM 359 N PHE A 24 -5.962 0.593 3.314 1.00 0.00 N ATOM 360 CA PHE A 24 -4.629 0.802 3.879 1.00 0.00 C ATOM 361 C PHE A 24 -3.581 0.138 3.002 1.00 0.00 C ATOM 362 O PHE A 24 -3.911 -0.478 1.986 1.00 0.00 O ATOM 363 CB PHE A 24 -4.502 0.233 5.302 1.00 0.00 C ATOM 364 CG PHE A 24 -5.791 -0.174 5.944 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.330 -1.411 5.669 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.455 0.665 6.823 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.505 -1.819 6.248 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.640 0.265 7.415 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.167 -0.980 7.126 1.00 0.00 C ATOM 0 H PHE A 24 -6.295 -0.370 3.359 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.471 1.880 3.922 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.841 -0.633 5.272 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.021 0.980 5.933 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.818 -2.072 4.985 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.045 1.638 7.048 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.912 -2.793 6.019 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.152 0.924 8.101 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.092 -1.296 7.584 1.00 0.00 H new ATOM 379 N GLY A 25 -2.328 0.246 3.415 1.00 0.00 N ATOM 380 CA GLY A 25 -1.240 -0.354 2.677 1.00 0.00 C ATOM 381 C GLY A 25 -0.206 -0.968 3.592 1.00 0.00 C ATOM 382 O GLY A 25 0.448 -0.264 4.360 1.00 0.00 O ATOM 0 H GLY A 25 -2.044 0.745 4.258 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.634 -1.120 2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.767 0.402 2.051 1.00 0.00 H new ATOM 386 N LYS A 26 -0.078 -2.281 3.528 1.00 0.00 N ATOM 387 CA LYS A 26 0.877 -3.003 4.351 1.00 0.00 C ATOM 388 C LYS A 26 2.197 -3.156 3.604 1.00 0.00 C ATOM 389 O LYS A 26 2.235 -3.154 2.374 1.00 0.00 O ATOM 390 CB LYS A 26 0.327 -4.382 4.723 1.00 0.00 C ATOM 391 CG LYS A 26 1.075 -5.049 5.867 1.00 0.00 C ATOM 392 CD LYS A 26 0.517 -6.428 6.182 1.00 0.00 C ATOM 393 CE LYS A 26 1.109 -6.984 7.467 1.00 0.00 C ATOM 394 NZ LYS A 26 2.587 -7.127 7.385 1.00 0.00 N ATOM 0 H LYS A 26 -0.629 -2.875 2.908 1.00 0.00 H new ATOM 0 HA LYS A 26 1.047 -2.436 5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.724 -4.283 4.996 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.369 -5.029 3.847 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.131 -5.135 5.609 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.014 -4.421 6.756 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.568 -6.371 6.274 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.732 -7.107 5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.854 -6.326 8.298 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.662 -7.955 7.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.940 -7.587 8.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.834 -7.707 6.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.022 -6.187 7.291 1.00 0.00 H new ATOM 408 N CYS A 27 3.270 -3.313 4.353 1.00 0.00 N ATOM 409 CA CYS A 27 4.590 -3.464 3.769 1.00 0.00 C ATOM 410 C CYS A 27 4.863 -4.947 3.534 1.00 0.00 C ATOM 411 O CYS A 27 5.114 -5.698 4.480 1.00 0.00 O ATOM 412 CB CYS A 27 5.642 -2.861 4.703 1.00 0.00 C ATOM 413 SG CYS A 27 7.054 -2.089 3.849 1.00 0.00 S ATOM 0 H CYS A 27 3.254 -3.340 5.373 1.00 0.00 H new ATOM 0 HA CYS A 27 4.638 -2.938 2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.163 -2.114 5.335 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.016 -3.644 5.363 1.00 0.00 H new ATOM 418 N ILE A 28 4.805 -5.370 2.279 1.00 0.00 N ATOM 419 CA ILE A 28 4.887 -6.781 1.955 1.00 0.00 C ATOM 420 C ILE A 28 6.292 -7.129 1.483 1.00 0.00 C ATOM 421 O ILE A 28 7.153 -6.259 1.455 1.00 0.00 O ATOM 422 CB ILE A 28 3.798 -7.172 0.913 1.00 0.00 C ATOM 423 CG1 ILE A 28 3.121 -8.484 1.312 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.356 -7.280 -0.498 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.389 -8.408 2.636 1.00 0.00 C ATOM 0 H ILE A 28 4.702 -4.755 1.472 1.00 0.00 H new ATOM 0 HA ILE A 28 4.689 -7.367 2.853 1.00 0.00 H new ATOM 0 HB ILE A 28 3.060 -6.370 0.910 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.416 -8.772 0.532 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.874 -9.270 1.367 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.556 -7.555 -1.186 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.778 -6.320 -0.797 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.135 -8.042 -0.524 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.933 -9.373 2.856 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.094 -8.151 3.427 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.613 -7.645 2.579 1.00 0.00 H new ATOM 437 N ASN A 29 6.515 -8.399 1.153 1.00 0.00 N ATOM 438 CA ASN A 29 7.827 -8.910 0.734 1.00 0.00 C ATOM 439 C ASN A 29 8.441 -8.074 -0.389 1.00 0.00 C ATOM 440 O ASN A 29 8.329 -8.419 -1.566 1.00 0.00 O ATOM 441 CB ASN A 29 7.685 -10.357 0.259 1.00 0.00 C ATOM 442 CG ASN A 29 6.939 -11.225 1.250 1.00 0.00 C ATOM 443 OD1 ASN A 29 7.060 -11.053 2.462 1.00 0.00 O ATOM 444 ND2 ASN A 29 6.136 -12.142 0.738 1.00 0.00 N ATOM 0 H ASN A 29 5.786 -9.113 1.168 1.00 0.00 H new ATOM 0 HA ASN A 29 8.490 -8.852 1.597 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.162 -10.372 -0.697 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.676 -10.778 0.087 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.587 -12.741 1.355 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.066 -12.251 -0.274 1.00 0.00 H new ATOM 451 N GLY A 30 9.087 -6.978 -0.016 1.00 0.00 N ATOM 452 CA GLY A 30 9.715 -6.106 -0.985 1.00 0.00 C ATOM 453 C GLY A 30 8.744 -5.120 -1.615 1.00 0.00 C ATOM 454 O GLY A 30 9.162 -4.105 -2.170 1.00 0.00 O ATOM 0 H GLY A 30 9.187 -6.676 0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.521 -5.555 -0.501 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.169 -6.711 -1.769 1.00 0.00 H new ATOM 458 N LYS A 31 7.447 -5.389 -1.502 1.00 0.00 N ATOM 459 CA LYS A 31 6.445 -4.614 -2.234 1.00 0.00 C ATOM 460 C LYS A 31 5.457 -3.959 -1.286 1.00 0.00 C ATOM 461 O LYS A 31 5.576 -4.064 -0.067 1.00 0.00 O ATOM 462 CB LYS A 31 5.676 -5.498 -3.229 1.00 0.00 C ATOM 463 CG LYS A 31 6.430 -5.825 -4.514 1.00 0.00 C ATOM 464 CD LYS A 31 7.599 -6.766 -4.279 1.00 0.00 C ATOM 465 CE LYS A 31 8.294 -7.125 -5.580 1.00 0.00 C ATOM 466 NZ LYS A 31 7.402 -7.882 -6.498 1.00 0.00 N ATOM 0 H LYS A 31 7.065 -6.131 -0.916 1.00 0.00 H new ATOM 0 HA LYS A 31 6.981 -3.840 -2.783 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.411 -6.432 -2.733 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.743 -4.999 -3.490 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.743 -6.276 -5.230 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.796 -4.901 -4.962 1.00 0.00 H new ATOM 0 HD2 LYS A 31 8.313 -6.299 -3.601 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.244 -7.674 -3.792 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.633 -6.214 -6.073 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.182 -7.720 -5.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.970 -8.324 -7.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.900 -8.620 -5.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.711 -7.232 -6.924 1.00 0.00 H new ATOM 480 N CYS A 32 4.480 -3.285 -1.862 1.00 0.00 N ATOM 481 CA CYS A 32 3.421 -2.665 -1.095 1.00 0.00 C ATOM 482 C CYS A 32 2.101 -3.386 -1.358 1.00 0.00 C ATOM 483 O CYS A 32 1.574 -3.344 -2.473 1.00 0.00 O ATOM 484 CB CYS A 32 3.313 -1.185 -1.464 1.00 0.00 C ATOM 485 SG CYS A 32 2.183 -0.240 -0.409 1.00 0.00 S ATOM 0 H CYS A 32 4.400 -3.153 -2.870 1.00 0.00 H new ATOM 0 HA CYS A 32 3.650 -2.741 -0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.304 -0.735 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.981 -1.103 -2.499 1.00 0.00 H new ATOM 490 N ASP A 33 1.594 -4.077 -0.341 1.00 0.00 N ATOM 491 CA ASP A 33 0.329 -4.800 -0.457 1.00 0.00 C ATOM 492 C ASP A 33 -0.783 -4.038 0.237 1.00 0.00 C ATOM 493 O ASP A 33 -0.797 -3.894 1.457 1.00 0.00 O ATOM 494 CB ASP A 33 0.444 -6.206 0.128 1.00 0.00 C ATOM 495 CG ASP A 33 -0.872 -6.966 0.114 1.00 0.00 C ATOM 496 OD1 ASP A 33 -1.220 -7.542 -0.938 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.561 -7.005 1.154 1.00 0.00 O ATOM 0 H ASP A 33 2.039 -4.152 0.574 1.00 0.00 H new ATOM 0 HA ASP A 33 0.090 -4.888 -1.517 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.188 -6.768 -0.437 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.807 -6.138 1.154 1.00 0.00 H new ATOM 502 N CYS A 34 -1.722 -3.574 -0.553 1.00 0.00 N ATOM 503 CA CYS A 34 -2.796 -2.733 -0.059 1.00 0.00 C ATOM 504 C CYS A 34 -4.012 -3.565 0.311 1.00 0.00 C ATOM 505 O CYS A 34 -4.236 -4.638 -0.258 1.00 0.00 O ATOM 506 CB CYS A 34 -3.178 -1.710 -1.121 1.00 0.00 C ATOM 507 SG CYS A 34 -1.759 -0.829 -1.836 1.00 0.00 S ATOM 0 H CYS A 34 -1.767 -3.766 -1.554 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.445 -2.219 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.720 -2.215 -1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.861 -0.983 -0.682 1.00 0.00 H new ATOM 512 N THR A 35 -4.794 -3.071 1.266 1.00 0.00 N ATOM 513 CA THR A 35 -6.009 -3.741 1.672 1.00 0.00 C ATOM 514 C THR A 35 -7.199 -3.130 0.946 1.00 0.00 C ATOM 515 O THR A 35 -7.584 -1.995 1.228 1.00 0.00 O ATOM 516 CB THR A 35 -6.232 -3.605 3.183 1.00 0.00 C ATOM 517 OG1 THR A 35 -5.049 -3.996 3.897 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.413 -4.446 3.639 1.00 0.00 C ATOM 0 H THR A 35 -4.601 -2.206 1.770 1.00 0.00 H new ATOM 0 HA THR A 35 -5.913 -4.797 1.420 1.00 0.00 H new ATOM 0 HB THR A 35 -6.452 -2.559 3.398 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.250 -4.057 4.854 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.548 -4.331 4.714 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.315 -4.117 3.123 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.224 -5.494 3.408 1.00 0.00 H new ATOM 526 N PRO A 36 -7.782 -3.852 -0.008 1.00 0.00 N ATOM 527 CA PRO A 36 -8.944 -3.373 -0.735 1.00 0.00 C ATOM 528 C PRO A 36 -10.231 -3.617 0.046 1.00 0.00 C ATOM 529 O PRO A 36 -10.303 -4.520 0.883 1.00 0.00 O ATOM 530 CB PRO A 36 -8.904 -4.206 -2.013 1.00 0.00 C ATOM 531 CG PRO A 36 -8.295 -5.503 -1.600 1.00 0.00 C ATOM 532 CD PRO A 36 -7.360 -5.194 -0.458 1.00 0.00 C ATOM 0 HA PRO A 36 -8.926 -2.298 -0.917 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.904 -4.351 -2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.310 -3.718 -2.786 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.064 -6.211 -1.291 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.756 -5.960 -2.430 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.448 -5.930 0.341 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.319 -5.198 -0.781 1.00 0.00 H new ATOM 540 N LYS A 37 -11.230 -2.787 -0.193 1.00 0.00 N ATOM 541 CA LYS A 37 -12.525 -2.966 0.439 1.00 0.00 C ATOM 542 C LYS A 37 -13.418 -3.842 -0.433 1.00 0.00 C ATOM 543 O LYS A 37 -13.603 -5.026 -0.087 1.00 0.00 O ATOM 544 CB LYS A 37 -13.194 -1.614 0.738 1.00 0.00 C ATOM 545 CG LYS A 37 -13.236 -0.651 -0.442 1.00 0.00 C ATOM 546 CD LYS A 37 -14.044 0.596 -0.119 1.00 0.00 C ATOM 547 CE LYS A 37 -15.515 0.272 0.090 1.00 0.00 C ATOM 548 NZ LYS A 37 -16.311 1.478 0.431 1.00 0.00 N ATOM 549 OXT LYS A 37 -13.898 -3.360 -1.477 1.00 0.00 O ATOM 0 H LYS A 37 -11.170 -1.984 -0.819 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.374 -3.469 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.214 -1.796 1.078 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.664 -1.136 1.561 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.220 -0.366 -0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.671 -1.153 -1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.644 1.067 0.779 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.941 1.317 -0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.917 -0.183 -0.815 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.614 -0.464 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -17.307 1.210 0.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -15.945 1.899 1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -16.239 2.171 -0.341 1.00 0.00 H new TER 563 LYS A 37