USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 279 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+ -154:sc= 2.01 (180deg=-0.882) USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= 0.842 USER MOD Set 2.1: A 9 HIS : no HD1:sc= -0.276 X(o=-1.7,f=-1.7) USER MOD Set 2.2: A 12 GLN : amide:sc= -1.4 X(o=-1.7,f=-1.9!) USER MOD Single : A 4 ASN : amide:sc= -1.91! K(o=-1.9!,f=-0.75) USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= -0.06 (180deg=-0.411) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= -0.031 (180deg=-0.188) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00497 USER MOD Single : A 15 LYS NZ :NH3+ 135:sc= 0.196 (180deg=-0.195) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.121) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.052) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 168:sc=-0.00502 (180deg=-0.17) USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 -2.745 -4.858 -5.327 1.00 0.00 N ATOM 20 CA GLY A 2 -1.462 -4.349 -4.894 1.00 0.00 C ATOM 21 C GLY A 2 -1.091 -3.096 -5.647 1.00 0.00 C ATOM 22 O GLY A 2 -1.663 -2.818 -6.701 1.00 0.00 O ATOM 0 HA2 GLY A 2 -1.493 -4.138 -3.825 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.696 -5.109 -5.047 1.00 0.00 H new ATOM 26 N ILE A 3 -0.145 -2.336 -5.126 1.00 0.00 N ATOM 27 CA ILE A 3 0.256 -1.101 -5.770 1.00 0.00 C ATOM 28 C ILE A 3 1.707 -1.175 -6.207 1.00 0.00 C ATOM 29 O ILE A 3 2.505 -1.916 -5.632 1.00 0.00 O ATOM 30 CB ILE A 3 0.053 0.121 -4.851 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.724 -0.097 -3.495 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.429 0.409 -4.676 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.558 1.068 -2.543 1.00 0.00 C ATOM 0 H ILE A 3 0.357 -2.551 -4.264 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.382 -0.975 -6.645 1.00 0.00 H new ATOM 0 HB ILE A 3 0.522 0.985 -5.322 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.310 -0.994 -3.034 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.787 -0.280 -3.650 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.557 1.274 -4.025 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.877 0.617 -5.648 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.918 -0.457 -4.229 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.059 0.843 -1.602 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.997 1.963 -2.983 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.503 1.238 -2.358 1.00 0.00 H new ATOM 45 N ASN A 4 2.032 -0.417 -7.238 1.00 0.00 N ATOM 46 CA ASN A 4 3.389 -0.363 -7.761 1.00 0.00 C ATOM 47 C ASN A 4 4.245 0.507 -6.856 1.00 0.00 C ATOM 48 O ASN A 4 4.610 1.630 -7.206 1.00 0.00 O ATOM 49 CB ASN A 4 3.381 0.179 -9.199 1.00 0.00 C ATOM 50 CG ASN A 4 4.729 0.092 -9.909 1.00 0.00 C ATOM 51 OD1 ASN A 4 4.788 -0.271 -11.083 1.00 0.00 O ATOM 52 ND2 ASN A 4 5.809 0.470 -9.237 1.00 0.00 N ATOM 0 H ASN A 4 1.368 0.176 -7.736 1.00 0.00 H new ATOM 0 HA ASN A 4 3.812 -1.367 -7.783 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.641 -0.373 -9.779 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.059 1.220 -9.181 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.721 0.465 -9.693 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.727 0.766 -8.264 1.00 0.00 H new ATOM 59 N VAL A 5 4.533 -0.004 -5.677 1.00 0.00 N ATOM 60 CA VAL A 5 5.359 0.695 -4.714 1.00 0.00 C ATOM 61 C VAL A 5 6.172 -0.318 -3.924 1.00 0.00 C ATOM 62 O VAL A 5 5.651 -1.360 -3.526 1.00 0.00 O ATOM 63 CB VAL A 5 4.511 1.530 -3.722 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.394 2.431 -2.886 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.445 2.353 -4.429 1.00 0.00 C ATOM 0 H VAL A 5 4.202 -0.915 -5.359 1.00 0.00 H new ATOM 0 HA VAL A 5 6.008 1.375 -5.266 1.00 0.00 H new ATOM 0 HB VAL A 5 4.002 0.822 -3.068 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.777 3.008 -2.197 1.00 0.00 H new ATOM 0 HG12 VAL A 5 6.100 1.824 -2.320 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.942 3.111 -3.539 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.876 2.921 -3.693 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.921 3.040 -5.129 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.773 1.689 -4.972 1.00 0.00 H new ATOM 75 N LYS A 6 7.445 -0.034 -3.722 1.00 0.00 N ATOM 76 CA LYS A 6 8.277 -0.883 -2.887 1.00 0.00 C ATOM 77 C LYS A 6 8.174 -0.414 -1.445 1.00 0.00 C ATOM 78 O LYS A 6 8.241 0.789 -1.175 1.00 0.00 O ATOM 79 CB LYS A 6 9.733 -0.845 -3.358 1.00 0.00 C ATOM 80 CG LYS A 6 9.908 -1.213 -4.823 1.00 0.00 C ATOM 81 CD LYS A 6 11.376 -1.317 -5.208 1.00 0.00 C ATOM 82 CE LYS A 6 12.029 -2.552 -4.607 1.00 0.00 C ATOM 83 NZ LYS A 6 11.418 -3.807 -5.121 1.00 0.00 N ATOM 0 H LYS A 6 7.924 0.773 -4.122 1.00 0.00 H new ATOM 0 HA LYS A 6 7.928 -1.913 -2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.134 0.155 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.322 -1.529 -2.747 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.412 -2.163 -5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.421 -0.463 -5.447 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.466 -1.350 -6.294 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.905 -0.425 -4.871 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.095 -2.547 -4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.935 -2.521 -3.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.068 -4.602 -4.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.521 -3.985 -4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.237 -3.713 -6.141 1.00 0.00 H new ATOM 97 N CYS A 7 8.000 -1.348 -0.520 1.00 0.00 N ATOM 98 CA CYS A 7 7.801 -0.985 0.873 1.00 0.00 C ATOM 99 C CYS A 7 9.097 -0.496 1.503 1.00 0.00 C ATOM 100 O CYS A 7 9.886 -1.288 2.015 1.00 0.00 O ATOM 101 CB CYS A 7 7.257 -2.149 1.702 1.00 0.00 C ATOM 102 SG CYS A 7 7.025 -1.709 3.460 1.00 0.00 S ATOM 0 H CYS A 7 7.993 -2.351 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 7 7.064 -0.182 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.305 -2.475 1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.942 -2.994 1.630 1.00 0.00 H new ATOM 107 N LYS A 8 9.333 0.803 1.442 1.00 0.00 N ATOM 108 CA LYS A 8 10.422 1.396 2.191 1.00 0.00 C ATOM 109 C LYS A 8 9.946 1.637 3.613 1.00 0.00 C ATOM 110 O LYS A 8 10.701 1.524 4.576 1.00 0.00 O ATOM 111 CB LYS A 8 10.865 2.710 1.544 1.00 0.00 C ATOM 112 CG LYS A 8 11.323 2.557 0.101 1.00 0.00 C ATOM 113 CD LYS A 8 12.586 1.716 -0.012 1.00 0.00 C ATOM 114 CE LYS A 8 12.968 1.479 -1.466 1.00 0.00 C ATOM 115 NZ LYS A 8 13.179 2.750 -2.207 1.00 0.00 N ATOM 0 H LYS A 8 8.788 1.462 0.885 1.00 0.00 H new ATOM 0 HA LYS A 8 11.280 0.724 2.195 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.038 3.419 1.580 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.678 3.138 2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.527 2.096 -0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.505 3.543 -0.328 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.405 2.216 0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.433 0.759 0.486 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.878 0.881 -1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.184 0.901 -1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.583 2.543 -3.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.269 3.239 -2.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.833 3.358 -1.674 1.00 0.00 H new ATOM 129 N HIS A 9 8.662 1.962 3.720 1.00 0.00 N ATOM 130 CA HIS A 9 8.002 2.190 4.999 1.00 0.00 C ATOM 131 C HIS A 9 6.555 1.742 4.867 1.00 0.00 C ATOM 132 O HIS A 9 5.986 1.837 3.781 1.00 0.00 O ATOM 133 CB HIS A 9 8.041 3.680 5.383 1.00 0.00 C ATOM 134 CG HIS A 9 9.392 4.310 5.241 1.00 0.00 C ATOM 135 ND1 HIS A 9 9.805 4.947 4.089 1.00 0.00 N ATOM 136 CD2 HIS A 9 10.441 4.354 6.091 1.00 0.00 C ATOM 137 CE1 HIS A 9 11.052 5.347 4.236 1.00 0.00 C ATOM 138 NE2 HIS A 9 11.461 5.003 5.443 1.00 0.00 N ATOM 0 H HIS A 9 8.046 2.075 2.915 1.00 0.00 H new ATOM 0 HA HIS A 9 8.517 1.627 5.777 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.331 4.224 4.760 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.708 3.788 6.415 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.471 3.953 7.093 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.640 5.868 3.495 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.386 5.190 5.831 1.00 0.00 H new ATOM 147 N SER A 10 5.958 1.259 5.945 1.00 0.00 N ATOM 148 CA SER A 10 4.567 0.824 5.901 1.00 0.00 C ATOM 149 C SER A 10 3.649 2.022 5.676 1.00 0.00 C ATOM 150 O SER A 10 2.630 1.925 4.990 1.00 0.00 O ATOM 151 CB SER A 10 4.194 0.086 7.188 1.00 0.00 C ATOM 152 OG SER A 10 4.594 0.825 8.332 1.00 0.00 O ATOM 0 H SER A 10 6.408 1.158 6.855 1.00 0.00 H new ATOM 0 HA SER A 10 4.442 0.132 5.068 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.117 -0.081 7.217 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.669 -0.895 7.200 1.00 0.00 H new ATOM 0 HG SER A 10 4.344 0.334 9.142 1.00 0.00 H new ATOM 158 N GLY A 11 4.038 3.163 6.238 1.00 0.00 N ATOM 159 CA GLY A 11 3.298 4.391 6.026 1.00 0.00 C ATOM 160 C GLY A 11 3.524 4.946 4.634 1.00 0.00 C ATOM 161 O GLY A 11 2.807 5.842 4.183 1.00 0.00 O ATOM 0 H GLY A 11 4.857 3.257 6.839 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.234 4.206 6.176 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.600 5.131 6.767 1.00 0.00 H new ATOM 165 N GLN A 12 4.521 4.407 3.945 1.00 0.00 N ATOM 166 CA GLN A 12 4.806 4.811 2.578 1.00 0.00 C ATOM 167 C GLN A 12 3.914 4.037 1.622 1.00 0.00 C ATOM 168 O GLN A 12 3.772 4.396 0.461 1.00 0.00 O ATOM 169 CB GLN A 12 6.271 4.559 2.222 1.00 0.00 C ATOM 170 CG GLN A 12 6.685 5.184 0.906 1.00 0.00 C ATOM 171 CD GLN A 12 8.069 4.762 0.469 1.00 0.00 C ATOM 172 OE1 GLN A 12 9.069 5.371 0.849 1.00 0.00 O ATOM 173 NE2 GLN A 12 8.135 3.724 -0.349 1.00 0.00 N ATOM 0 H GLN A 12 5.145 3.689 4.312 1.00 0.00 H new ATOM 0 HA GLN A 12 4.609 5.879 2.490 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.904 4.952 3.018 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.447 3.484 2.177 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.965 4.908 0.135 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.653 6.270 0.998 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.281 3.248 -0.639 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.040 3.400 -0.690 1.00 0.00 H new ATOM 182 N CYS A 13 3.319 2.964 2.121 1.00 0.00 N ATOM 183 CA CYS A 13 2.423 2.156 1.316 1.00 0.00 C ATOM 184 C CYS A 13 0.996 2.664 1.456 1.00 0.00 C ATOM 185 O CYS A 13 0.141 2.368 0.634 1.00 0.00 O ATOM 186 CB CYS A 13 2.514 0.685 1.734 1.00 0.00 C ATOM 187 SG CYS A 13 4.197 -0.014 1.638 1.00 0.00 S ATOM 0 H CYS A 13 3.442 2.635 3.079 1.00 0.00 H new ATOM 0 HA CYS A 13 2.720 2.235 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.149 0.586 2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.851 0.096 1.100 1.00 0.00 H new ATOM 192 N LEU A 14 0.761 3.455 2.499 1.00 0.00 N ATOM 193 CA LEU A 14 -0.561 4.015 2.766 1.00 0.00 C ATOM 194 C LEU A 14 -0.889 5.142 1.792 1.00 0.00 C ATOM 195 O LEU A 14 -1.943 5.144 1.154 1.00 0.00 O ATOM 196 CB LEU A 14 -0.623 4.552 4.198 1.00 0.00 C ATOM 197 CG LEU A 14 -0.509 3.503 5.305 1.00 0.00 C ATOM 198 CD1 LEU A 14 -0.554 4.168 6.673 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.618 2.470 5.178 1.00 0.00 C ATOM 0 H LEU A 14 1.474 3.724 3.177 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.294 3.218 2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.178 5.280 4.329 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.564 5.087 4.325 1.00 0.00 H new ATOM 0 HG LEU A 14 0.449 2.993 5.200 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.472 3.408 7.450 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.274 4.871 6.763 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.497 4.703 6.787 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.521 1.732 5.974 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.586 2.964 5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.543 1.973 4.211 1.00 0.00 H new ATOM 211 N LYS A 15 0.033 6.090 1.688 1.00 0.00 N ATOM 212 CA LYS A 15 -0.156 7.292 0.872 1.00 0.00 C ATOM 213 C LYS A 15 -0.572 6.972 -0.578 1.00 0.00 C ATOM 214 O LYS A 15 -1.578 7.495 -1.052 1.00 0.00 O ATOM 215 CB LYS A 15 1.113 8.154 0.897 1.00 0.00 C ATOM 216 CG LYS A 15 1.473 8.664 2.283 1.00 0.00 C ATOM 217 CD LYS A 15 2.820 9.369 2.284 1.00 0.00 C ATOM 218 CE LYS A 15 3.161 9.934 3.654 1.00 0.00 C ATOM 219 NZ LYS A 15 3.186 8.881 4.706 1.00 0.00 N ATOM 0 H LYS A 15 0.934 6.052 2.165 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.981 7.852 1.313 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.946 7.571 0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.978 9.005 0.229 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.701 9.351 2.631 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.497 7.830 2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.597 8.669 1.976 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.809 10.175 1.551 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.133 10.425 3.611 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.430 10.697 3.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.029 9.006 5.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.331 8.957 5.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.216 7.943 4.258 1.00 0.00 H new ATOM 233 N PRO A 16 0.173 6.123 -1.313 1.00 0.00 N ATOM 234 CA PRO A 16 -0.211 5.751 -2.677 1.00 0.00 C ATOM 235 C PRO A 16 -1.403 4.793 -2.719 1.00 0.00 C ATOM 236 O PRO A 16 -2.041 4.629 -3.759 1.00 0.00 O ATOM 237 CB PRO A 16 1.039 5.070 -3.234 1.00 0.00 C ATOM 238 CG PRO A 16 1.768 4.561 -2.041 1.00 0.00 C ATOM 239 CD PRO A 16 1.446 5.497 -0.911 1.00 0.00 C ATOM 0 HA PRO A 16 -0.531 6.621 -3.251 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.776 4.258 -3.912 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.651 5.772 -3.800 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.458 3.544 -1.802 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.842 4.532 -2.226 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.346 4.962 0.033 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.230 6.241 -0.774 1.00 0.00 H new ATOM 247 N CYS A 17 -1.714 4.180 -1.584 1.00 0.00 N ATOM 248 CA CYS A 17 -2.769 3.175 -1.523 1.00 0.00 C ATOM 249 C CYS A 17 -4.149 3.824 -1.490 1.00 0.00 C ATOM 250 O CYS A 17 -5.104 3.312 -2.076 1.00 0.00 O ATOM 251 CB CYS A 17 -2.584 2.282 -0.300 1.00 0.00 C ATOM 252 SG CYS A 17 -3.597 0.775 -0.329 1.00 0.00 S ATOM 0 H CYS A 17 -1.251 4.361 -0.693 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.700 2.565 -2.424 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.534 2.001 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.827 2.854 0.595 1.00 0.00 H new ATOM 257 N LYS A 18 -4.258 4.958 -0.810 1.00 0.00 N ATOM 258 CA LYS A 18 -5.508 5.702 -0.787 1.00 0.00 C ATOM 259 C LYS A 18 -5.773 6.316 -2.158 1.00 0.00 C ATOM 260 O LYS A 18 -6.911 6.627 -2.509 1.00 0.00 O ATOM 261 CB LYS A 18 -5.460 6.793 0.281 1.00 0.00 C ATOM 262 CG LYS A 18 -4.313 7.762 0.089 1.00 0.00 C ATOM 263 CD LYS A 18 -4.372 8.912 1.080 1.00 0.00 C ATOM 264 CE LYS A 18 -3.197 9.857 0.901 1.00 0.00 C ATOM 265 NZ LYS A 18 -3.203 10.958 1.900 1.00 0.00 N ATOM 0 H LYS A 18 -3.501 5.379 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.320 5.017 -0.543 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.400 7.345 0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.374 6.328 1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.367 7.232 0.203 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.337 8.156 -0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.305 9.460 0.949 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.373 8.519 2.097 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.266 9.296 0.987 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.223 10.280 -0.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.383 11.577 1.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.079 11.510 1.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.151 10.557 2.858 1.00 0.00 H new ATOM 279 N LYS A 19 -4.705 6.466 -2.937 1.00 0.00 N ATOM 280 CA LYS A 19 -4.805 6.977 -4.296 1.00 0.00 C ATOM 281 C LYS A 19 -5.161 5.833 -5.231 1.00 0.00 C ATOM 282 O LYS A 19 -5.509 6.033 -6.396 1.00 0.00 O ATOM 283 CB LYS A 19 -3.481 7.613 -4.726 1.00 0.00 C ATOM 284 CG LYS A 19 -3.092 8.841 -3.919 1.00 0.00 C ATOM 285 CD LYS A 19 -1.700 9.319 -4.292 1.00 0.00 C ATOM 286 CE LYS A 19 -1.346 10.630 -3.609 1.00 0.00 C ATOM 287 NZ LYS A 19 -2.156 11.764 -4.127 1.00 0.00 N ATOM 0 H LYS A 19 -3.755 6.238 -2.645 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.581 7.741 -4.338 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.688 6.869 -4.641 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.548 7.889 -5.778 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.813 9.639 -4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.127 8.607 -2.855 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.970 8.558 -4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.637 9.445 -5.373 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.503 10.533 -2.535 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.287 10.842 -3.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.762 12.661 -3.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.135 11.759 -5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.138 11.667 -3.800 1.00 0.00 H new ATOM 301 N ALA A 20 -5.058 4.630 -4.693 1.00 0.00 N ATOM 302 CA ALA A 20 -5.413 3.419 -5.414 1.00 0.00 C ATOM 303 C ALA A 20 -6.859 3.048 -5.130 1.00 0.00 C ATOM 304 O ALA A 20 -7.454 2.225 -5.825 1.00 0.00 O ATOM 305 CB ALA A 20 -4.488 2.283 -5.011 1.00 0.00 C ATOM 0 H ALA A 20 -4.726 4.465 -3.743 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.302 3.598 -6.483 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.762 1.380 -5.556 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.458 2.551 -5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.579 2.102 -3.940 1.00 0.00 H new ATOM 311 N GLY A 21 -7.414 3.667 -4.097 1.00 0.00 N ATOM 312 CA GLY A 21 -8.780 3.394 -3.712 1.00 0.00 C ATOM 313 C GLY A 21 -8.887 2.174 -2.822 1.00 0.00 C ATOM 314 O GLY A 21 -9.967 1.603 -2.666 1.00 0.00 O ATOM 0 H GLY A 21 -6.937 4.357 -3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.189 4.259 -3.191 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.385 3.244 -4.606 1.00 0.00 H new ATOM 318 N MET A 22 -7.771 1.766 -2.237 1.00 0.00 N ATOM 319 CA MET A 22 -7.769 0.604 -1.366 1.00 0.00 C ATOM 320 C MET A 22 -7.884 1.016 0.090 1.00 0.00 C ATOM 321 O MET A 22 -7.792 2.202 0.413 1.00 0.00 O ATOM 322 CB MET A 22 -6.527 -0.258 -1.585 1.00 0.00 C ATOM 323 CG MET A 22 -6.513 -0.956 -2.928 1.00 0.00 C ATOM 324 SD MET A 22 -7.972 -1.987 -3.176 1.00 0.00 S ATOM 325 CE MET A 22 -7.645 -2.637 -4.809 1.00 0.00 C ATOM 0 H MET A 22 -6.864 2.218 -2.349 1.00 0.00 H new ATOM 0 HA MET A 22 -8.641 0.003 -1.622 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.639 0.368 -1.499 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.468 -1.006 -0.794 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.457 -0.211 -3.722 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.617 -1.572 -3.006 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.460 -3.296 -5.108 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.565 -1.814 -5.519 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.710 -3.198 -4.797 1.00 0.00 H new ATOM 335 N ARG A 23 -8.083 0.047 0.964 1.00 0.00 N ATOM 336 CA ARG A 23 -8.343 0.335 2.366 1.00 0.00 C ATOM 337 C ARG A 23 -7.052 0.732 3.082 1.00 0.00 C ATOM 338 O ARG A 23 -6.884 1.888 3.472 1.00 0.00 O ATOM 339 CB ARG A 23 -9.004 -0.871 3.032 1.00 0.00 C ATOM 340 CG ARG A 23 -9.542 -0.595 4.418 1.00 0.00 C ATOM 341 CD ARG A 23 -10.720 -1.504 4.742 1.00 0.00 C ATOM 342 NE ARG A 23 -10.513 -2.871 4.263 1.00 0.00 N ATOM 343 CZ ARG A 23 -10.887 -3.962 4.929 1.00 0.00 C ATOM 344 NH1 ARG A 23 -11.449 -3.862 6.129 1.00 0.00 N ATOM 345 NH2 ARG A 23 -10.700 -5.155 4.386 1.00 0.00 N ATOM 0 H ARG A 23 -8.070 -0.946 0.730 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.029 1.180 2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.821 -1.219 2.400 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.279 -1.683 3.091 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.752 -0.743 5.154 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.853 0.447 4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.879 -1.519 5.820 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.625 -1.097 4.292 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.053 -2.996 3.361 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.597 -2.944 6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.732 -4.703 6.631 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.272 -5.234 3.464 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.984 -5.995 4.890 1.00 0.00 H new ATOM 359 N PHE A 24 -6.141 -0.215 3.243 1.00 0.00 N ATOM 360 CA PHE A 24 -4.828 0.080 3.804 1.00 0.00 C ATOM 361 C PHE A 24 -3.745 -0.460 2.891 1.00 0.00 C ATOM 362 O PHE A 24 -3.963 -1.408 2.152 1.00 0.00 O ATOM 363 CB PHE A 24 -4.626 -0.538 5.194 1.00 0.00 C ATOM 364 CG PHE A 24 -5.864 -1.085 5.832 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.292 -2.351 5.506 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.592 -0.347 6.748 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.419 -2.886 6.073 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.729 -0.877 7.328 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.145 -2.151 6.989 1.00 0.00 C ATOM 0 H PHE A 24 -6.284 -1.194 2.994 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.767 1.164 3.896 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.892 -1.340 5.115 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.201 0.219 5.853 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.730 -2.933 4.791 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.270 0.650 7.012 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.739 -3.882 5.804 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.291 -0.297 8.045 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.033 -2.569 7.438 1.00 0.00 H new ATOM 379 N GLY A 25 -2.589 0.151 2.959 1.00 0.00 N ATOM 380 CA GLY A 25 -1.427 -0.338 2.256 1.00 0.00 C ATOM 381 C GLY A 25 -0.413 -0.889 3.231 1.00 0.00 C ATOM 382 O GLY A 25 0.352 -0.134 3.833 1.00 0.00 O ATOM 0 H GLY A 25 -2.426 0.999 3.501 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.722 -1.115 1.550 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.980 0.468 1.674 1.00 0.00 H new ATOM 386 N LYS A 26 -0.426 -2.197 3.412 1.00 0.00 N ATOM 387 CA LYS A 26 0.435 -2.840 4.389 1.00 0.00 C ATOM 388 C LYS A 26 1.762 -3.232 3.760 1.00 0.00 C ATOM 389 O LYS A 26 1.883 -3.333 2.537 1.00 0.00 O ATOM 390 CB LYS A 26 -0.256 -4.070 4.987 1.00 0.00 C ATOM 391 CG LYS A 26 -0.623 -5.142 3.972 1.00 0.00 C ATOM 392 CD LYS A 26 -1.286 -6.328 4.651 1.00 0.00 C ATOM 393 CE LYS A 26 -1.713 -7.399 3.660 1.00 0.00 C ATOM 394 NZ LYS A 26 -2.725 -6.905 2.684 1.00 0.00 N ATOM 0 H LYS A 26 -1.026 -2.838 2.893 1.00 0.00 H new ATOM 0 HA LYS A 26 0.632 -2.128 5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.399 -4.509 5.740 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.162 -3.748 5.501 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.296 -4.724 3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.273 -5.473 3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.596 -6.761 5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.158 -5.984 5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.837 -7.759 3.119 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.123 -8.250 4.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.295 -7.704 2.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.345 -6.211 3.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.242 -6.454 1.881 1.00 0.00 H new ATOM 408 N CYS A 27 2.758 -3.451 4.598 1.00 0.00 N ATOM 409 CA CYS A 27 4.074 -3.800 4.114 1.00 0.00 C ATOM 410 C CYS A 27 4.151 -5.290 3.848 1.00 0.00 C ATOM 411 O CYS A 27 3.976 -6.109 4.755 1.00 0.00 O ATOM 412 CB CYS A 27 5.152 -3.392 5.112 1.00 0.00 C ATOM 413 SG CYS A 27 6.836 -3.478 4.428 1.00 0.00 S ATOM 0 H CYS A 27 2.678 -3.393 5.613 1.00 0.00 H new ATOM 0 HA CYS A 27 4.249 -3.259 3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.957 -2.375 5.451 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.090 -4.038 5.988 1.00 0.00 H new ATOM 418 N ILE A 28 4.395 -5.632 2.603 1.00 0.00 N ATOM 419 CA ILE A 28 4.495 -7.014 2.194 1.00 0.00 C ATOM 420 C ILE A 28 5.943 -7.318 1.835 1.00 0.00 C ATOM 421 O ILE A 28 6.792 -6.448 2.005 1.00 0.00 O ATOM 422 CB ILE A 28 3.512 -7.293 1.026 1.00 0.00 C ATOM 423 CG1 ILE A 28 2.791 -8.621 1.233 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.198 -7.259 -0.332 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.035 -8.701 2.546 1.00 0.00 C ATOM 0 H ILE A 28 4.529 -4.961 1.847 1.00 0.00 H new ATOM 0 HA ILE A 28 4.208 -7.680 3.008 1.00 0.00 H new ATOM 0 HB ILE A 28 2.776 -6.489 1.031 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.093 -8.778 0.411 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.519 -9.431 1.192 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.466 -7.460 -1.114 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.639 -6.275 -0.492 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.981 -8.017 -0.363 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.547 -9.672 2.626 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.731 -8.575 3.375 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.283 -7.913 2.581 1.00 0.00 H new ATOM 437 N ASN A 29 6.224 -8.543 1.393 1.00 0.00 N ATOM 438 CA ASN A 29 7.580 -8.964 1.019 1.00 0.00 C ATOM 439 C ASN A 29 8.252 -7.958 0.084 1.00 0.00 C ATOM 440 O ASN A 29 8.139 -8.051 -1.139 1.00 0.00 O ATOM 441 CB ASN A 29 7.549 -10.341 0.348 1.00 0.00 C ATOM 442 CG ASN A 29 6.944 -11.409 1.235 1.00 0.00 C ATOM 443 OD1 ASN A 29 7.631 -12.008 2.064 1.00 0.00 O ATOM 444 ND2 ASN A 29 5.659 -11.676 1.049 1.00 0.00 N ATOM 0 H ASN A 29 5.521 -9.274 1.283 1.00 0.00 H new ATOM 0 HA ASN A 29 8.163 -9.017 1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.978 -10.277 -0.578 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.564 -10.632 0.077 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.203 -12.401 1.603 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.126 -11.156 0.352 1.00 0.00 H new ATOM 451 N GLY A 30 8.926 -6.982 0.685 1.00 0.00 N ATOM 452 CA GLY A 30 9.635 -5.956 -0.058 1.00 0.00 C ATOM 453 C GLY A 30 8.718 -4.963 -0.762 1.00 0.00 C ATOM 454 O GLY A 30 9.173 -3.922 -1.236 1.00 0.00 O ATOM 0 H GLY A 30 8.994 -6.884 1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.289 -5.412 0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.275 -6.434 -0.799 1.00 0.00 H new ATOM 458 N LYS A 31 7.426 -5.261 -0.812 1.00 0.00 N ATOM 459 CA LYS A 31 6.510 -4.516 -1.666 1.00 0.00 C ATOM 460 C LYS A 31 5.357 -3.913 -0.863 1.00 0.00 C ATOM 461 O LYS A 31 5.101 -4.316 0.268 1.00 0.00 O ATOM 462 CB LYS A 31 5.999 -5.457 -2.761 1.00 0.00 C ATOM 463 CG LYS A 31 5.119 -4.806 -3.815 1.00 0.00 C ATOM 464 CD LYS A 31 4.941 -5.724 -5.012 1.00 0.00 C ATOM 465 CE LYS A 31 4.321 -7.055 -4.615 1.00 0.00 C ATOM 466 NZ LYS A 31 4.520 -8.089 -5.661 1.00 0.00 N ATOM 0 H LYS A 31 6.990 -6.010 -0.274 1.00 0.00 H new ATOM 0 HA LYS A 31 7.037 -3.677 -2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.857 -5.911 -3.257 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.438 -6.265 -2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.146 -4.568 -3.386 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.565 -3.865 -4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.309 -5.236 -5.754 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.908 -5.899 -5.483 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.761 -7.396 -3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.254 -6.920 -4.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.084 -8.982 -5.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.078 -7.775 -6.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.538 -8.236 -5.815 1.00 0.00 H new ATOM 480 N CYS A 32 4.688 -2.933 -1.448 1.00 0.00 N ATOM 481 CA CYS A 32 3.509 -2.331 -0.842 1.00 0.00 C ATOM 482 C CYS A 32 2.243 -3.047 -1.311 1.00 0.00 C ATOM 483 O CYS A 32 1.768 -2.848 -2.437 1.00 0.00 O ATOM 484 CB CYS A 32 3.449 -0.842 -1.188 1.00 0.00 C ATOM 485 SG CYS A 32 4.696 0.170 -0.322 1.00 0.00 S ATOM 0 H CYS A 32 4.944 -2.533 -2.351 1.00 0.00 H new ATOM 0 HA CYS A 32 3.575 -2.435 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.582 -0.723 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.456 -0.463 -0.946 1.00 0.00 H new ATOM 490 N ASP A 33 1.716 -3.899 -0.445 1.00 0.00 N ATOM 491 CA ASP A 33 0.500 -4.647 -0.745 1.00 0.00 C ATOM 492 C ASP A 33 -0.703 -3.992 -0.089 1.00 0.00 C ATOM 493 O ASP A 33 -0.708 -3.743 1.114 1.00 0.00 O ATOM 494 CB ASP A 33 0.629 -6.091 -0.265 1.00 0.00 C ATOM 495 CG ASP A 33 -0.627 -6.907 -0.488 1.00 0.00 C ATOM 496 OD1 ASP A 33 -1.523 -6.877 0.378 1.00 0.00 O ATOM 497 OD2 ASP A 33 -0.714 -7.599 -1.522 1.00 0.00 O ATOM 0 H ASP A 33 2.112 -4.092 0.475 1.00 0.00 H new ATOM 0 HA ASP A 33 0.357 -4.645 -1.826 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.461 -6.567 -0.784 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.873 -6.094 0.797 1.00 0.00 H new ATOM 502 N CYS A 34 -1.724 -3.722 -0.875 1.00 0.00 N ATOM 503 CA CYS A 34 -2.910 -3.064 -0.357 1.00 0.00 C ATOM 504 C CYS A 34 -3.994 -4.059 -0.012 1.00 0.00 C ATOM 505 O CYS A 34 -4.116 -5.119 -0.632 1.00 0.00 O ATOM 506 CB CYS A 34 -3.464 -2.049 -1.345 1.00 0.00 C ATOM 507 SG CYS A 34 -2.504 -0.512 -1.453 1.00 0.00 S ATOM 0 H CYS A 34 -1.759 -3.945 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.601 -2.546 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.507 -2.507 -2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.488 -1.805 -1.062 1.00 0.00 H new ATOM 512 N THR A 35 -4.778 -3.700 0.979 1.00 0.00 N ATOM 513 CA THR A 35 -5.914 -4.493 1.380 1.00 0.00 C ATOM 514 C THR A 35 -7.190 -3.862 0.842 1.00 0.00 C ATOM 515 O THR A 35 -7.513 -2.725 1.188 1.00 0.00 O ATOM 516 CB THR A 35 -6.009 -4.570 2.906 1.00 0.00 C ATOM 517 OG1 THR A 35 -4.783 -5.077 3.461 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.175 -5.444 3.339 1.00 0.00 C ATOM 0 H THR A 35 -4.645 -2.851 1.528 1.00 0.00 H new ATOM 0 HA THR A 35 -5.790 -5.499 0.978 1.00 0.00 H new ATOM 0 HB THR A 35 -6.179 -3.561 3.281 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.858 -5.119 4.437 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.218 -5.480 4.428 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.105 -5.027 2.953 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.039 -6.452 2.947 1.00 0.00 H new ATOM 526 N PRO A 36 -7.912 -4.565 -0.032 1.00 0.00 N ATOM 527 CA PRO A 36 -9.197 -4.096 -0.539 1.00 0.00 C ATOM 528 C PRO A 36 -10.280 -4.167 0.535 1.00 0.00 C ATOM 529 O PRO A 36 -10.080 -4.764 1.598 1.00 0.00 O ATOM 530 CB PRO A 36 -9.509 -5.055 -1.701 1.00 0.00 C ATOM 531 CG PRO A 36 -8.256 -5.831 -1.930 1.00 0.00 C ATOM 532 CD PRO A 36 -7.539 -5.857 -0.615 1.00 0.00 C ATOM 0 HA PRO A 36 -9.164 -3.052 -0.850 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.339 -5.716 -1.451 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.798 -4.505 -2.596 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.480 -6.841 -2.272 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.642 -5.363 -2.700 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.860 -6.692 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.460 -5.950 -0.741 1.00 0.00 H new ATOM 540 N LYS A 37 -11.407 -3.529 0.273 1.00 0.00 N ATOM 541 CA LYS A 37 -12.530 -3.546 1.197 1.00 0.00 C ATOM 542 C LYS A 37 -13.388 -4.783 0.956 1.00 0.00 C ATOM 543 O LYS A 37 -14.375 -4.686 0.197 1.00 0.00 O ATOM 544 CB LYS A 37 -13.379 -2.284 1.034 1.00 0.00 C ATOM 545 CG LYS A 37 -12.611 -0.988 1.235 1.00 0.00 C ATOM 546 CD LYS A 37 -13.510 0.218 1.027 1.00 0.00 C ATOM 547 CE LYS A 37 -12.742 1.523 1.150 1.00 0.00 C ATOM 548 NZ LYS A 37 -11.724 1.678 0.075 1.00 0.00 N ATOM 549 OXT LYS A 37 -13.060 -5.852 1.508 1.00 0.00 O ATOM 0 H LYS A 37 -11.570 -2.989 -0.577 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.139 -3.575 2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.819 -2.282 0.037 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.203 -2.319 1.746 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.191 -0.963 2.240 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.774 -0.946 0.538 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.973 0.160 0.042 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.317 0.201 1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.440 2.359 1.110 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.251 1.564 2.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.368 2.655 0.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.935 1.023 0.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.157 1.464 -0.846 1.00 0.00 H new