USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 283 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 30 ASN : amide:sc= -1.52 K(o=-1.6,f=-0.67) USER MOD Set 1.2: A 34 HIS : no HE2:sc= -0.115 K(o=-1.6,f=-0.73) USER MOD Single : A 1 GLY N :NH3+ -148:sc= -0.0599 (180deg=-0.733) USER MOD Single : A 5 ASN : amide:sc= 0.153 K(o=0.15,f=-1.4) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -48:sc= 0.0447 USER MOD Single : A 11 SER OG : rot -50:sc= -0.166 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -140:sc= -0.831 (180deg=-1.83) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.123) USER MOD Single : A 36 THR OG1 : rot 153:sc= 1.85 USER MOD Single : A 38 LYS NZ :NH3+ 169:sc=-0.00105 (180deg=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.481 2.234 6.550 1.00 0.00 N ATOM 2 CA GLY A 1 -0.427 1.947 7.990 1.00 0.00 C ATOM 3 C GLY A 1 -1.269 0.725 8.314 1.00 0.00 C ATOM 4 O GLY A 1 -2.346 0.846 8.899 1.00 0.00 O ATOM 0 H1 GLY A 1 0.422 2.650 6.245 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.651 1.352 6.026 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.253 2.904 6.358 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.605 1.778 8.296 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.789 2.807 8.553 1.00 0.00 H new ATOM 9 N VAL A 2 -0.755 -0.438 7.923 1.00 0.00 N ATOM 10 CA VAL A 2 -1.455 -1.703 8.168 1.00 0.00 C ATOM 11 C VAL A 2 -2.791 -1.700 7.441 1.00 0.00 C ATOM 12 O VAL A 2 -3.854 -1.520 8.034 1.00 0.00 O ATOM 13 CB VAL A 2 -1.600 -2.028 9.661 1.00 0.00 C ATOM 14 CG1 VAL A 2 -2.155 -3.441 9.839 1.00 0.00 C ATOM 15 CG2 VAL A 2 -0.245 -1.964 10.367 1.00 0.00 C ATOM 0 H VAL A 2 0.137 -0.535 7.438 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.843 -2.509 7.763 1.00 0.00 H new ATOM 0 HB VAL A 2 -2.277 -1.292 10.094 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.254 -3.662 10.902 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.132 -3.511 9.361 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.475 -4.159 9.381 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.374 -2.198 11.424 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.435 -2.687 9.916 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.171 -0.962 10.266 1.00 0.00 H new ATOM 25 N GLU A 3 -2.695 -1.895 6.136 1.00 0.00 N ATOM 26 CA GLU A 3 -3.881 -1.925 5.280 1.00 0.00 C ATOM 27 C GLU A 3 -4.694 -0.637 5.324 1.00 0.00 C ATOM 28 O GLU A 3 -5.455 -0.383 6.257 1.00 0.00 O ATOM 29 CB GLU A 3 -4.720 -3.172 5.588 1.00 0.00 C ATOM 30 CG GLU A 3 -5.984 -3.300 4.731 1.00 0.00 C ATOM 31 CD GLU A 3 -6.718 -4.592 5.057 1.00 0.00 C ATOM 32 OE1 GLU A 3 -7.737 -4.958 4.473 1.00 0.00 O ATOM 33 OE2 GLU A 3 -6.111 -5.287 6.070 1.00 0.00 O ATOM 0 H GLU A 3 -1.813 -2.035 5.643 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.539 -1.992 4.247 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.103 -4.058 5.441 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.007 -3.154 6.639 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.639 -2.447 4.909 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.718 -3.282 3.674 1.00 0.00 H new ATOM 41 N ILE A 4 -4.519 0.155 4.275 1.00 0.00 N ATOM 42 CA ILE A 4 -5.233 1.430 4.156 1.00 0.00 C ATOM 43 C ILE A 4 -6.466 1.138 3.307 1.00 0.00 C ATOM 44 O ILE A 4 -6.565 0.057 2.727 1.00 0.00 O ATOM 45 CB ILE A 4 -4.320 2.519 3.576 1.00 0.00 C ATOM 46 CG1 ILE A 4 -3.717 2.145 2.211 1.00 0.00 C ATOM 47 CG2 ILE A 4 -3.234 2.787 4.618 1.00 0.00 C ATOM 48 CD1 ILE A 4 -2.884 3.276 1.604 1.00 0.00 C ATOM 0 H ILE A 4 -3.895 -0.056 3.497 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.543 1.828 5.122 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.906 3.416 3.377 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.092 1.259 2.325 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.521 1.882 1.523 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.558 3.558 4.249 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.696 3.124 5.546 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.673 1.871 4.803 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.483 2.957 0.642 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.513 4.155 1.462 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.062 3.523 2.276 1.00 0.00 H new ATOM 60 N ASN A 5 -7.385 2.095 3.213 1.00 0.00 N ATOM 61 CA ASN A 5 -8.607 1.887 2.418 1.00 0.00 C ATOM 62 C ASN A 5 -8.544 2.444 1.002 1.00 0.00 C ATOM 63 O ASN A 5 -9.560 2.869 0.453 1.00 0.00 O ATOM 64 CB ASN A 5 -9.766 2.548 3.162 1.00 0.00 C ATOM 65 CG ASN A 5 -9.542 4.044 3.321 1.00 0.00 C ATOM 66 OD1 ASN A 5 -8.764 4.499 4.158 1.00 0.00 O ATOM 67 ND2 ASN A 5 -10.235 4.831 2.520 1.00 0.00 N ATOM 0 H ASN A 5 -7.317 3.007 3.665 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.736 0.810 2.307 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -10.695 2.373 2.620 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.879 2.089 4.144 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -10.132 5.844 2.586 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -10.873 4.427 1.835 1.00 0.00 H new ATOM 74 N VAL A 6 -7.359 2.429 0.417 1.00 0.00 N ATOM 75 CA VAL A 6 -7.189 2.939 -0.951 1.00 0.00 C ATOM 76 C VAL A 6 -7.269 1.732 -1.881 1.00 0.00 C ATOM 77 O VAL A 6 -6.718 0.668 -1.604 1.00 0.00 O ATOM 78 CB VAL A 6 -5.847 3.669 -1.086 1.00 0.00 C ATOM 79 CG1 VAL A 6 -5.692 4.344 -2.448 1.00 0.00 C ATOM 80 CG2 VAL A 6 -5.700 4.774 -0.038 1.00 0.00 C ATOM 0 H VAL A 6 -6.506 2.077 0.852 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.963 3.663 -1.206 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.088 2.898 -0.953 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.727 4.848 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.749 3.592 -3.235 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.490 5.074 -2.585 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.737 5.269 -0.164 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.502 5.502 -0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.756 4.339 0.960 1.00 0.00 H new ATOM 90 N LYS A 7 -7.983 1.896 -2.979 1.00 0.00 N ATOM 91 CA LYS A 7 -8.121 0.797 -3.936 1.00 0.00 C ATOM 92 C LYS A 7 -6.964 0.846 -4.925 1.00 0.00 C ATOM 93 O LYS A 7 -6.484 1.928 -5.262 1.00 0.00 O ATOM 94 CB LYS A 7 -9.435 0.952 -4.701 1.00 0.00 C ATOM 95 CG LYS A 7 -10.646 0.773 -3.787 1.00 0.00 C ATOM 96 CD LYS A 7 -11.934 0.833 -4.604 1.00 0.00 C ATOM 97 CE LYS A 7 -13.148 0.648 -3.699 1.00 0.00 C ATOM 98 NZ LYS A 7 -14.379 0.709 -4.499 1.00 0.00 N ATOM 0 H LYS A 7 -8.469 2.756 -3.233 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.115 -0.154 -3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.472 1.938 -5.165 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.476 0.219 -5.507 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -10.580 -0.183 -3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -10.654 1.551 -3.024 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.000 1.791 -5.120 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.922 0.058 -5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.086 -0.310 -3.183 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.163 1.423 -2.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -15.203 0.582 -3.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.440 1.633 -4.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.366 -0.046 -5.215 1.00 0.00 H new ATOM 111 N CYS A 8 -6.517 -0.318 -5.388 1.00 0.00 N ATOM 112 CA CYS A 8 -5.403 -0.340 -6.348 1.00 0.00 C ATOM 113 C CYS A 8 -5.536 -1.496 -7.321 1.00 0.00 C ATOM 114 O CYS A 8 -6.395 -2.367 -7.209 1.00 0.00 O ATOM 115 CB CYS A 8 -4.063 -0.437 -5.619 1.00 0.00 C ATOM 116 SG CYS A 8 -3.972 -1.950 -4.638 1.00 0.00 S ATOM 0 H CYS A 8 -6.889 -1.232 -5.129 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.439 0.593 -6.910 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.248 -0.419 -6.343 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.933 0.430 -4.971 1.00 0.00 H new ATOM 121 N SER A 9 -4.642 -1.458 -8.290 1.00 0.00 N ATOM 122 CA SER A 9 -4.611 -2.490 -9.325 1.00 0.00 C ATOM 123 C SER A 9 -3.163 -2.747 -9.699 1.00 0.00 C ATOM 124 O SER A 9 -2.837 -3.496 -10.618 1.00 0.00 O ATOM 125 CB SER A 9 -5.345 -1.922 -10.526 1.00 0.00 C ATOM 126 OG SER A 9 -5.686 -2.959 -11.434 1.00 0.00 O ATOM 0 H SER A 9 -3.931 -0.733 -8.388 1.00 0.00 H new ATOM 0 HA SER A 9 -5.070 -3.420 -8.988 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.247 -1.406 -10.198 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.719 -1.183 -11.026 1.00 0.00 H new ATOM 0 HG SER A 9 -4.900 -3.520 -11.600 1.00 0.00 H new ATOM 132 N GLY A 10 -2.282 -2.101 -8.962 1.00 0.00 N ATOM 133 CA GLY A 10 -0.858 -2.273 -9.237 1.00 0.00 C ATOM 134 C GLY A 10 -0.015 -1.784 -8.075 1.00 0.00 C ATOM 135 O GLY A 10 -0.328 -0.773 -7.448 1.00 0.00 O ATOM 0 H GLY A 10 -2.509 -1.471 -8.192 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.646 -3.325 -9.427 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.590 -1.725 -10.141 1.00 0.00 H new ATOM 139 N SER A 11 1.038 -2.526 -7.766 1.00 0.00 N ATOM 140 CA SER A 11 1.912 -2.114 -6.656 1.00 0.00 C ATOM 141 C SER A 11 2.551 -0.701 -6.745 1.00 0.00 C ATOM 142 O SER A 11 2.649 -0.113 -5.669 1.00 0.00 O ATOM 143 CB SER A 11 2.895 -3.229 -6.320 1.00 0.00 C ATOM 144 OG SER A 11 3.814 -3.460 -7.375 1.00 0.00 O ATOM 0 H SER A 11 1.309 -3.386 -8.242 1.00 0.00 H new ATOM 0 HA SER A 11 1.246 -1.967 -5.805 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.441 -2.970 -5.413 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.345 -4.147 -6.110 1.00 0.00 H new ATOM 0 HG SER A 11 3.325 -3.561 -8.218 1.00 0.00 H new ATOM 150 N PRO A 12 2.935 0.005 -7.840 1.00 0.00 N ATOM 151 CA PRO A 12 3.510 1.348 -7.666 1.00 0.00 C ATOM 152 C PRO A 12 2.499 2.417 -7.216 1.00 0.00 C ATOM 153 O PRO A 12 2.885 3.462 -6.695 1.00 0.00 O ATOM 154 CB PRO A 12 4.085 1.693 -9.035 1.00 0.00 C ATOM 155 CG PRO A 12 4.529 0.342 -9.572 1.00 0.00 C ATOM 156 CD PRO A 12 3.418 -0.590 -9.102 1.00 0.00 C ATOM 0 HA PRO A 12 4.251 1.339 -6.866 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.339 2.158 -9.680 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.919 2.390 -8.958 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.619 0.348 -10.658 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.500 0.047 -9.173 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.618 -0.656 -9.840 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.791 -1.602 -8.945 1.00 0.00 H new ATOM 164 N GLN A 13 1.198 2.187 -7.393 1.00 0.00 N ATOM 165 CA GLN A 13 0.213 3.184 -6.963 1.00 0.00 C ATOM 166 C GLN A 13 -0.022 3.072 -5.450 1.00 0.00 C ATOM 167 O GLN A 13 -0.470 4.017 -4.802 1.00 0.00 O ATOM 168 CB GLN A 13 -1.105 2.966 -7.704 1.00 0.00 C ATOM 169 CG GLN A 13 -0.957 3.219 -9.204 1.00 0.00 C ATOM 170 CD GLN A 13 -2.305 3.095 -9.897 1.00 0.00 C ATOM 171 OE1 GLN A 13 -2.853 2.005 -10.057 1.00 0.00 O ATOM 172 NE2 GLN A 13 -2.854 4.219 -10.317 1.00 0.00 N ATOM 0 H GLN A 13 0.808 1.346 -7.818 1.00 0.00 H new ATOM 0 HA GLN A 13 0.595 4.179 -7.193 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.451 1.946 -7.539 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.866 3.631 -7.296 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.544 4.214 -9.373 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.254 2.505 -9.632 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.375 5.107 -10.169 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.758 4.200 -10.789 1.00 0.00 H new ATOM 181 N CYS A 14 0.278 1.919 -4.868 1.00 0.00 N ATOM 182 CA CYS A 14 0.083 1.752 -3.428 1.00 0.00 C ATOM 183 C CYS A 14 1.311 2.357 -2.763 1.00 0.00 C ATOM 184 O CYS A 14 1.214 3.028 -1.732 1.00 0.00 O ATOM 185 CB CYS A 14 0.103 0.262 -3.114 1.00 0.00 C ATOM 186 SG CYS A 14 -1.499 -0.447 -3.483 1.00 0.00 S ATOM 0 H CYS A 14 0.649 1.102 -5.353 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.849 2.208 -3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.876 -0.234 -3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.349 0.104 -2.064 1.00 0.00 H new ATOM 191 N LEU A 15 2.444 1.976 -3.354 1.00 0.00 N ATOM 192 CA LEU A 15 3.780 2.408 -2.934 1.00 0.00 C ATOM 193 C LEU A 15 3.893 3.881 -2.567 1.00 0.00 C ATOM 194 O LEU A 15 4.209 4.214 -1.424 1.00 0.00 O ATOM 195 CB LEU A 15 4.741 2.019 -4.068 1.00 0.00 C ATOM 196 CG LEU A 15 6.217 2.379 -3.854 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.805 1.686 -2.627 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.004 1.933 -5.084 1.00 0.00 C ATOM 0 H LEU A 15 2.460 1.345 -4.155 1.00 0.00 H new ATOM 0 HA LEU A 15 4.033 1.907 -1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.669 0.943 -4.225 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.400 2.498 -4.986 1.00 0.00 H new ATOM 0 HG LEU A 15 6.285 3.456 -3.699 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.851 1.970 -2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.250 1.987 -1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.734 0.605 -2.750 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.057 2.180 -4.951 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.898 0.856 -5.213 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.620 2.444 -5.967 1.00 0.00 H new ATOM 210 N LYS A 16 3.732 4.696 -3.609 1.00 0.00 N ATOM 211 CA LYS A 16 3.798 6.166 -3.493 1.00 0.00 C ATOM 212 C LYS A 16 3.103 6.799 -2.259 1.00 0.00 C ATOM 213 O LYS A 16 3.815 7.485 -1.527 1.00 0.00 O ATOM 214 CB LYS A 16 3.484 6.807 -4.857 1.00 0.00 C ATOM 215 CG LYS A 16 3.807 8.300 -4.859 1.00 0.00 C ATOM 216 CD LYS A 16 3.563 8.891 -6.244 1.00 0.00 C ATOM 217 CE LYS A 16 3.890 10.381 -6.253 1.00 0.00 C ATOM 218 NZ LYS A 16 3.649 10.936 -7.593 1.00 0.00 N ATOM 0 H LYS A 16 3.552 4.365 -4.557 1.00 0.00 H new ATOM 0 HA LYS A 16 4.828 6.420 -3.243 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.060 6.308 -5.636 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.431 6.661 -5.096 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.189 8.814 -4.123 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.846 8.455 -4.568 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.177 8.373 -6.980 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.523 8.739 -6.533 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.276 10.902 -5.518 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.930 10.536 -5.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.873 11.952 -7.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.253 10.448 -8.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.650 10.802 -7.850 1.00 0.00 H new ATOM 231 N PRO A 17 1.823 6.621 -1.883 1.00 0.00 N ATOM 232 CA PRO A 17 1.311 7.287 -0.689 1.00 0.00 C ATOM 233 C PRO A 17 1.586 6.478 0.572 1.00 0.00 C ATOM 234 O PRO A 17 1.616 7.044 1.666 1.00 0.00 O ATOM 235 CB PRO A 17 -0.193 7.340 -0.946 1.00 0.00 C ATOM 236 CG PRO A 17 -0.464 6.107 -1.800 1.00 0.00 C ATOM 237 CD PRO A 17 0.752 6.065 -2.718 1.00 0.00 C ATOM 0 HA PRO A 17 1.775 8.260 -0.527 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.758 7.313 -0.015 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.477 8.255 -1.465 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.546 5.204 -1.194 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.393 6.199 -2.362 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.979 5.048 -3.039 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.596 6.657 -3.620 1.00 0.00 H new ATOM 245 N CYS A 18 1.936 5.201 0.447 1.00 0.00 N ATOM 246 CA CYS A 18 2.182 4.439 1.677 1.00 0.00 C ATOM 247 C CYS A 18 3.562 4.727 2.243 1.00 0.00 C ATOM 248 O CYS A 18 3.771 4.564 3.441 1.00 0.00 O ATOM 249 CB CYS A 18 1.990 2.933 1.498 1.00 0.00 C ATOM 250 SG CYS A 18 1.375 2.293 3.074 1.00 0.00 S ATOM 0 H CYS A 18 2.051 4.694 -0.430 1.00 0.00 H new ATOM 0 HA CYS A 18 1.430 4.777 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.283 2.726 0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.930 2.453 1.226 1.00 0.00 H new ATOM 255 N LYS A 19 4.498 5.225 1.440 1.00 0.00 N ATOM 256 CA LYS A 19 5.834 5.516 1.980 1.00 0.00 C ATOM 257 C LYS A 19 5.816 6.907 2.614 1.00 0.00 C ATOM 258 O LYS A 19 6.653 7.215 3.462 1.00 0.00 O ATOM 259 CB LYS A 19 6.912 5.390 0.899 1.00 0.00 C ATOM 260 CG LYS A 19 6.756 6.374 -0.260 1.00 0.00 C ATOM 261 CD LYS A 19 7.884 6.156 -1.265 1.00 0.00 C ATOM 262 CE LYS A 19 7.875 7.242 -2.338 1.00 0.00 C ATOM 263 NZ LYS A 19 8.973 7.011 -3.288 1.00 0.00 N ATOM 0 H LYS A 19 4.371 5.431 0.449 1.00 0.00 H new ATOM 0 HA LYS A 19 6.086 4.783 2.746 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.890 5.539 1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.897 4.375 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.790 6.232 -0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.779 7.398 0.112 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.843 6.159 -0.747 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.776 5.177 -1.732 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.920 7.239 -2.864 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.982 8.224 -1.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.963 7.753 -4.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.881 7.035 -2.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.853 6.081 -3.738 1.00 0.00 H new ATOM 276 N ASP A 20 4.842 7.731 2.214 1.00 0.00 N ATOM 277 CA ASP A 20 4.716 9.086 2.756 1.00 0.00 C ATOM 278 C ASP A 20 3.788 9.078 3.955 1.00 0.00 C ATOM 279 O ASP A 20 3.736 9.994 4.775 1.00 0.00 O ATOM 280 CB ASP A 20 4.210 10.038 1.676 1.00 0.00 C ATOM 281 CG ASP A 20 5.167 10.065 0.495 1.00 0.00 C ATOM 282 OD1 ASP A 20 6.391 10.044 0.614 1.00 0.00 O ATOM 283 OD2 ASP A 20 4.501 10.115 -0.701 1.00 0.00 O ATOM 0 H ASP A 20 4.134 7.485 1.522 1.00 0.00 H new ATOM 0 HA ASP A 20 5.695 9.436 3.084 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.221 9.725 1.342 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.105 11.041 2.088 1.00 0.00 H new ATOM 289 N ALA A 21 3.067 7.982 4.031 1.00 0.00 N ATOM 290 CA ALA A 21 2.108 7.776 5.125 1.00 0.00 C ATOM 291 C ALA A 21 2.696 7.145 6.385 1.00 0.00 C ATOM 292 O ALA A 21 1.954 6.776 7.294 1.00 0.00 O ATOM 293 CB ALA A 21 0.935 6.920 4.659 1.00 0.00 C ATOM 0 H ALA A 21 3.116 7.216 3.359 1.00 0.00 H new ATOM 0 HA ALA A 21 1.784 8.781 5.396 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.237 6.780 5.484 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.426 7.418 3.834 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.303 5.950 4.326 1.00 0.00 H new ATOM 299 N GLY A 22 4.005 6.996 6.470 1.00 0.00 N ATOM 300 CA GLY A 22 4.574 6.396 7.670 1.00 0.00 C ATOM 301 C GLY A 22 4.547 4.883 7.561 1.00 0.00 C ATOM 302 O GLY A 22 4.069 4.186 8.455 1.00 0.00 O ATOM 0 H GLY A 22 4.677 7.270 5.753 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.599 6.740 7.807 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.011 6.715 8.547 1.00 0.00 H new ATOM 306 N MET A 23 5.093 4.377 6.467 1.00 0.00 N ATOM 307 CA MET A 23 5.106 2.920 6.296 1.00 0.00 C ATOM 308 C MET A 23 6.298 2.550 5.424 1.00 0.00 C ATOM 309 O MET A 23 6.939 3.421 4.837 1.00 0.00 O ATOM 310 CB MET A 23 3.778 2.465 5.690 1.00 0.00 C ATOM 311 CG MET A 23 2.980 1.591 6.649 1.00 0.00 C ATOM 312 SD MET A 23 3.937 0.139 7.078 1.00 0.00 S ATOM 313 CE MET A 23 4.000 0.424 8.850 1.00 0.00 C ATOM 0 H MET A 23 5.516 4.917 5.712 1.00 0.00 H new ATOM 0 HA MET A 23 5.212 2.411 7.254 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.186 3.339 5.418 1.00 0.00 H new ATOM 0 HB3 MET A 23 3.970 1.912 4.771 1.00 0.00 H new ATOM 0 HG2 MET A 23 2.732 2.154 7.549 1.00 0.00 H new ATOM 0 HG3 MET A 23 2.038 1.295 6.188 1.00 0.00 H new ATOM 0 HE1 MET A 23 4.991 0.168 9.225 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.794 1.474 9.057 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.253 -0.197 9.345 1.00 0.00 H new ATOM 323 N ARG A 24 6.598 1.255 5.388 1.00 0.00 N ATOM 324 CA ARG A 24 7.728 0.759 4.597 1.00 0.00 C ATOM 325 C ARG A 24 7.188 0.043 3.376 1.00 0.00 C ATOM 326 O ARG A 24 6.987 -1.167 3.357 1.00 0.00 O ATOM 327 CB ARG A 24 8.548 -0.181 5.478 1.00 0.00 C ATOM 328 CG ARG A 24 9.806 -0.666 4.761 1.00 0.00 C ATOM 329 CD ARG A 24 10.679 -1.481 5.717 1.00 0.00 C ATOM 330 NE ARG A 24 11.871 -2.006 5.033 1.00 0.00 N ATOM 331 CZ ARG A 24 12.984 -1.290 4.872 1.00 0.00 C ATOM 332 NH1 ARG A 24 13.103 -0.048 5.314 1.00 0.00 N ATOM 333 NH2 ARG A 24 14.007 -1.840 4.245 1.00 0.00 N ATOM 0 H ARG A 24 6.082 0.533 5.891 1.00 0.00 H new ATOM 0 HA ARG A 24 8.369 1.573 4.260 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.828 0.333 6.398 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.938 -1.038 5.764 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.531 -1.275 3.900 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.368 0.187 4.381 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.984 -0.857 6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.099 -2.307 6.128 1.00 0.00 H new ATOM 0 HE ARG A 24 11.845 -2.958 4.667 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.324 0.397 5.800 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.973 0.464 5.169 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.937 -2.795 3.894 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.868 -1.310 4.111 1.00 0.00 H new ATOM 346 N PHE A 25 7.052 0.823 2.323 1.00 0.00 N ATOM 347 CA PHE A 25 6.541 0.350 1.023 1.00 0.00 C ATOM 348 C PHE A 25 5.164 -0.271 1.091 1.00 0.00 C ATOM 349 O PHE A 25 4.801 -1.121 1.904 1.00 0.00 O ATOM 350 CB PHE A 25 7.415 -0.535 0.121 1.00 0.00 C ATOM 351 CG PHE A 25 8.291 -1.618 0.724 1.00 0.00 C ATOM 352 CD1 PHE A 25 7.777 -2.823 1.012 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.587 -1.372 0.963 1.00 0.00 C ATOM 354 CE1 PHE A 25 8.560 -3.780 1.527 1.00 0.00 C ATOM 355 CE2 PHE A 25 10.370 -2.331 1.475 1.00 0.00 C ATOM 356 CZ PHE A 25 9.857 -3.536 1.755 1.00 0.00 C ATOM 0 H PHE A 25 7.291 1.815 2.331 1.00 0.00 H new ATOM 0 HA PHE A 25 6.534 1.321 0.528 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.752 -1.019 -0.596 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.068 0.128 -0.446 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.731 -3.022 0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 25 10.001 -0.399 0.742 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.145 -4.750 1.759 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.415 -2.132 1.662 1.00 0.00 H new ATOM 0 HZ PHE A 25 10.489 -4.310 2.164 1.00 0.00 H new ATOM 366 N GLY A 26 4.430 0.215 0.109 1.00 0.00 N ATOM 367 CA GLY A 26 3.041 -0.204 -0.072 1.00 0.00 C ATOM 368 C GLY A 26 2.879 -1.141 -1.256 1.00 0.00 C ATOM 369 O GLY A 26 2.987 -0.746 -2.417 1.00 0.00 O ATOM 0 H GLY A 26 4.763 0.895 -0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.691 -0.700 0.833 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.413 0.675 -0.217 1.00 0.00 H new ATOM 373 N LYS A 27 2.623 -2.394 -0.927 1.00 0.00 N ATOM 374 CA LYS A 27 2.437 -3.414 -1.969 1.00 0.00 C ATOM 375 C LYS A 27 0.946 -3.581 -2.247 1.00 0.00 C ATOM 376 O LYS A 27 0.144 -3.669 -1.318 1.00 0.00 O ATOM 377 CB LYS A 27 3.001 -4.747 -1.481 1.00 0.00 C ATOM 378 CG LYS A 27 4.519 -4.693 -1.329 1.00 0.00 C ATOM 379 CD LYS A 27 5.055 -6.069 -0.941 1.00 0.00 C ATOM 380 CE LYS A 27 6.574 -6.032 -0.807 1.00 0.00 C ATOM 381 NZ LYS A 27 7.074 -7.363 -0.434 1.00 0.00 N ATOM 0 H LYS A 27 2.538 -2.735 0.030 1.00 0.00 H new ATOM 0 HA LYS A 27 2.954 -3.105 -2.877 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.548 -5.006 -0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.733 -5.535 -2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.975 -4.367 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.791 -3.960 -0.569 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.609 -6.387 0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.768 -6.803 -1.694 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.024 -5.715 -1.748 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.864 -5.300 -0.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.110 -7.332 -0.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.656 -7.649 0.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.811 -8.051 -1.168 1.00 0.00 H new ATOM 394 N CYS A 28 0.556 -3.639 -3.515 1.00 0.00 N ATOM 395 CA CYS A 28 -0.872 -3.801 -3.808 1.00 0.00 C ATOM 396 C CYS A 28 -1.248 -5.261 -3.598 1.00 0.00 C ATOM 397 O CYS A 28 -0.468 -6.172 -3.874 1.00 0.00 O ATOM 398 CB CYS A 28 -1.217 -3.327 -5.220 1.00 0.00 C ATOM 399 SG CYS A 28 -2.985 -3.426 -5.576 1.00 0.00 S ATOM 0 H CYS A 28 1.171 -3.580 -4.326 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.453 -3.177 -3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.883 -2.297 -5.345 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.670 -3.930 -5.945 1.00 0.00 H new ATOM 404 N MET A 29 -2.446 -5.501 -3.096 1.00 0.00 N ATOM 405 CA MET A 29 -2.851 -6.890 -2.875 1.00 0.00 C ATOM 406 C MET A 29 -4.367 -6.963 -2.765 1.00 0.00 C ATOM 407 O MET A 29 -4.981 -6.186 -2.035 1.00 0.00 O ATOM 408 CB MET A 29 -2.190 -7.395 -1.591 1.00 0.00 C ATOM 409 CG MET A 29 -2.435 -8.887 -1.365 1.00 0.00 C ATOM 410 SD MET A 29 -1.742 -9.834 -2.732 1.00 0.00 S ATOM 411 CE MET A 29 -2.164 -11.491 -2.169 1.00 0.00 C ATOM 0 H MET A 29 -3.134 -4.792 -2.841 1.00 0.00 H new ATOM 0 HA MET A 29 -2.536 -7.516 -3.709 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.117 -7.208 -1.638 1.00 0.00 H new ATOM 0 HB3 MET A 29 -2.575 -6.832 -0.740 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.980 -9.201 -0.426 1.00 0.00 H new ATOM 0 HG3 MET A 29 -3.504 -9.081 -1.282 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.811 -12.223 -2.895 1.00 0.00 H new ATOM 0 HE2 MET A 29 -1.691 -11.679 -1.205 1.00 0.00 H new ATOM 0 HE3 MET A 29 -3.246 -11.575 -2.065 1.00 0.00 H new ATOM 421 N ASN A 30 -4.946 -7.907 -3.510 1.00 0.00 N ATOM 422 CA ASN A 30 -6.407 -8.139 -3.545 1.00 0.00 C ATOM 423 C ASN A 30 -7.236 -6.880 -3.817 1.00 0.00 C ATOM 424 O ASN A 30 -8.229 -6.599 -3.146 1.00 0.00 O ATOM 425 CB ASN A 30 -6.901 -8.924 -2.318 1.00 0.00 C ATOM 426 CG ASN A 30 -6.924 -8.174 -0.991 1.00 0.00 C ATOM 427 OD1 ASN A 30 -7.863 -7.449 -0.669 1.00 0.00 O ATOM 428 ND2 ASN A 30 -5.886 -8.357 -0.196 1.00 0.00 N ATOM 0 H ASN A 30 -4.419 -8.540 -4.112 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.576 -8.772 -4.416 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.910 -9.280 -2.525 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.270 -9.805 -2.200 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.850 -7.891 0.711 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.120 -8.964 -0.488 1.00 0.00 H new ATOM 435 N ARG A 31 -6.782 -6.112 -4.807 1.00 0.00 N ATOM 436 CA ARG A 31 -7.440 -4.862 -5.215 1.00 0.00 C ATOM 437 C ARG A 31 -7.455 -3.770 -4.131 1.00 0.00 C ATOM 438 O ARG A 31 -8.329 -2.906 -4.119 1.00 0.00 O ATOM 439 CB ARG A 31 -8.837 -5.149 -5.776 1.00 0.00 C ATOM 440 CG ARG A 31 -9.258 -4.106 -6.815 1.00 0.00 C ATOM 441 CD ARG A 31 -10.679 -4.357 -7.320 1.00 0.00 C ATOM 442 NE ARG A 31 -10.734 -5.606 -8.082 1.00 0.00 N ATOM 443 CZ ARG A 31 -11.884 -5.999 -8.608 1.00 0.00 C ATOM 444 NH1 ARG A 31 -12.981 -5.278 -8.453 1.00 0.00 N ATOM 445 NH2 ARG A 31 -11.936 -7.125 -9.295 1.00 0.00 N ATOM 0 H ARG A 31 -5.949 -6.335 -5.351 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.828 -4.438 -6.011 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.850 -6.140 -6.230 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.560 -5.162 -4.961 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.198 -3.110 -6.377 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.564 -4.127 -7.655 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.368 -4.407 -6.477 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.002 -3.526 -7.947 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.893 -6.169 -8.207 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.948 -4.407 -7.923 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.860 -5.592 -8.864 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.094 -7.687 -9.418 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.819 -7.433 -9.703 1.00 0.00 H new ATOM 458 N LYS A 32 -6.480 -3.758 -3.229 1.00 0.00 N ATOM 459 CA LYS A 32 -6.454 -2.735 -2.178 1.00 0.00 C ATOM 460 C LYS A 32 -5.023 -2.654 -1.680 1.00 0.00 C ATOM 461 O LYS A 32 -4.318 -3.657 -1.643 1.00 0.00 O ATOM 462 CB LYS A 32 -7.287 -3.135 -0.956 1.00 0.00 C ATOM 463 CG LYS A 32 -8.781 -2.839 -1.076 1.00 0.00 C ATOM 464 CD LYS A 32 -9.485 -3.160 0.241 1.00 0.00 C ATOM 465 CE LYS A 32 -10.967 -2.788 0.191 1.00 0.00 C ATOM 466 NZ LYS A 32 -11.677 -3.622 -0.791 1.00 0.00 N ATOM 0 H LYS A 32 -5.711 -4.427 -3.199 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.845 -1.808 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.155 -4.202 -0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.897 -2.615 -0.081 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.933 -1.791 -1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.214 -3.431 -1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.383 -4.223 0.459 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.001 -2.620 1.054 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.414 -2.918 1.177 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.075 -1.736 -0.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.702 -3.477 -0.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.380 -3.356 -1.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.451 -4.623 -0.624 1.00 0.00 H new ATOM 479 N CYS A 33 -4.546 -1.483 -1.303 1.00 0.00 N ATOM 480 CA CYS A 33 -3.176 -1.442 -0.830 1.00 0.00 C ATOM 481 C CYS A 33 -2.980 -2.060 0.542 1.00 0.00 C ATOM 482 O CYS A 33 -3.871 -2.134 1.386 1.00 0.00 O ATOM 483 CB CYS A 33 -2.822 0.032 -0.793 1.00 0.00 C ATOM 484 SG CYS A 33 -2.877 0.600 -2.488 1.00 0.00 S ATOM 0 H CYS A 33 -5.050 -0.597 -1.312 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.538 -2.030 -1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.527 0.586 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.832 0.184 -0.363 1.00 0.00 H new ATOM 489 N HIS A 34 -1.757 -2.511 0.735 1.00 0.00 N ATOM 490 CA HIS A 34 -1.376 -3.129 1.998 1.00 0.00 C ATOM 491 C HIS A 34 0.032 -2.623 2.105 1.00 0.00 C ATOM 492 O HIS A 34 0.550 -2.148 1.099 1.00 0.00 O ATOM 493 CB HIS A 34 -1.386 -4.657 1.985 1.00 0.00 C ATOM 494 CG HIS A 34 -2.767 -5.210 2.239 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.211 -5.707 3.456 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.751 -5.321 1.260 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.477 -6.077 3.067 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.891 -5.889 1.780 1.00 0.00 N ATOM 0 H HIS A 34 -1.011 -2.464 0.041 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.057 -2.887 2.814 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.023 -5.015 1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.699 -5.032 2.744 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -2.743 -5.776 4.360 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.635 -5.005 0.234 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.150 -6.520 3.786 1.00 0.00 H new ATOM 506 N CYS A 35 0.632 -2.660 3.284 1.00 0.00 N ATOM 507 CA CYS A 35 2.015 -2.165 3.385 1.00 0.00 C ATOM 508 C CYS A 35 2.769 -3.074 4.343 1.00 0.00 C ATOM 509 O CYS A 35 2.187 -3.942 4.992 1.00 0.00 O ATOM 510 CB CYS A 35 2.117 -0.685 3.766 1.00 0.00 C ATOM 511 SG CYS A 35 0.874 0.355 2.963 1.00 0.00 S ATOM 0 H CYS A 35 0.218 -3.007 4.150 1.00 0.00 H new ATOM 0 HA CYS A 35 2.474 -2.204 2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.016 -0.589 4.847 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.110 -0.318 3.505 1.00 0.00 H new ATOM 516 N THR A 36 4.078 -2.899 4.432 1.00 0.00 N ATOM 517 CA THR A 36 4.841 -3.771 5.332 1.00 0.00 C ATOM 518 C THR A 36 4.862 -3.292 6.805 1.00 0.00 C ATOM 519 O THR A 36 5.495 -2.269 7.055 1.00 0.00 O ATOM 520 CB THR A 36 6.275 -3.791 4.806 1.00 0.00 C ATOM 521 OG1 THR A 36 6.241 -3.896 3.391 1.00 0.00 O ATOM 522 CG2 THR A 36 7.048 -4.979 5.366 1.00 0.00 C ATOM 0 H THR A 36 4.619 -2.200 3.923 1.00 0.00 H new ATOM 0 HA THR A 36 4.365 -4.752 5.340 1.00 0.00 H new ATOM 0 HB THR A 36 6.773 -2.873 5.118 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.047 -3.486 3.013 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.065 -4.968 4.975 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.077 -4.914 6.454 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.556 -5.905 5.071 1.00 0.00 H new ATOM 530 N PRO A 37 4.275 -3.932 7.831 1.00 0.00 N ATOM 531 CA PRO A 37 4.351 -3.405 9.194 1.00 0.00 C ATOM 532 C PRO A 37 5.763 -3.469 9.758 1.00 0.00 C ATOM 533 O PRO A 37 6.266 -4.527 10.133 1.00 0.00 O ATOM 534 CB PRO A 37 3.387 -4.283 9.991 1.00 0.00 C ATOM 535 CG PRO A 37 3.151 -5.510 9.117 1.00 0.00 C ATOM 536 CD PRO A 37 3.245 -4.960 7.700 1.00 0.00 C ATOM 0 HA PRO A 37 4.086 -2.349 9.237 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.813 -4.562 10.955 1.00 0.00 H new ATOM 0 HB3 PRO A 37 2.453 -3.759 10.195 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.899 -6.282 9.298 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.177 -5.959 9.310 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.529 -5.730 6.983 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.296 -4.544 7.362 1.00 0.00 H new ATOM 544 N LYS A 38 6.415 -2.320 9.830 1.00 0.00 N ATOM 545 CA LYS A 38 7.774 -2.320 10.364 1.00 0.00 C ATOM 546 C LYS A 38 7.706 -2.419 11.879 1.00 0.00 C ATOM 547 O LYS A 38 7.405 -1.474 12.608 1.00 0.00 O ATOM 548 CB LYS A 38 8.478 -1.036 9.926 1.00 0.00 C ATOM 549 CG LYS A 38 9.952 -1.040 10.333 1.00 0.00 C ATOM 550 CD LYS A 38 10.714 0.151 9.744 1.00 0.00 C ATOM 551 CE LYS A 38 10.272 1.510 10.294 1.00 0.00 C ATOM 552 NZ LYS A 38 10.497 1.586 11.745 1.00 0.00 N ATOM 553 OXT LYS A 38 8.017 -3.676 12.325 1.00 0.00 O ATOM 0 H LYS A 38 6.050 -1.412 9.541 1.00 0.00 H new ATOM 0 HA LYS A 38 8.340 -3.171 9.985 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.398 -0.926 8.844 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.979 -0.176 10.371 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.028 -1.017 11.420 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.417 -1.968 10.001 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.778 0.021 9.940 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.587 0.150 8.661 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.824 2.306 9.794 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.216 1.669 10.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.368 2.567 12.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.817 0.970 12.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.465 1.275 11.963 1.00 0.00 H new TER 567 LYS A 38