USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 299 hydrogens (3 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 24 LYS NZ :NH3+ -172:sc=-0.00895 (180deg=-0.0631) USER MOD Set 1.2: A 27 GLN : amide:sc= -0.0407 X(o=-0.05,f=-0.047) USER MOD Set 2.1: A 12 HIS : no HE2:sc= -0.292 K(o=0.13,f=-3.2!) USER MOD Set 2.2: A 15 SER OG : rot 13:sc= 0.421 USER MOD Single : A 4 GLN : amide:sc= 0.16 X(o=0.16,f=0) USER MOD Single : A 6 MET CE :methyl 169:sc= -0.756 (180deg=-0.895) USER MOD Single : A 7 HIS : no HE2:sc= -1.59! C(o=-1.6!,f=-5.4!) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.11 (180deg=1.1) USER MOD Single : A 14 ASN : amide:sc= -1.34 K(o=-1.3,f=-4.2!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 169:sc= -0.306 (180deg=-0.322) USER MOD Single : A 30 HIS : no HE2:sc= -1.45 X(o=-1.4,f=-1.9) USER MOD Single : A 31 ASN : amide:sc= 0.521 K(o=0.52,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 11.082 6.647 12.627 1.00 0.00 C HETATM 2 O ACE A 1 10.347 6.262 11.737 1.00 0.00 O HETATM 3 CH3 ACE A 1 11.382 8.141 12.786 1.00 0.00 C HETATM 0 H1 ACE A 1 11.053 8.475 13.770 1.00 0.00 H new HETATM 0 H2 ACE A 1 12.454 8.310 12.685 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.852 8.702 12.016 1.00 0.00 H new ATOM 7 N GLU A 2 11.660 5.818 13.495 1.00 0.00 N ATOM 8 CA GLU A 2 11.456 4.318 13.457 1.00 0.00 C ATOM 9 C GLU A 2 12.098 3.716 12.180 1.00 0.00 C ATOM 10 O GLU A 2 13.204 3.205 12.244 1.00 0.00 O ATOM 11 CB GLU A 2 9.948 3.972 13.560 1.00 0.00 C ATOM 12 CG GLU A 2 9.751 2.443 13.629 1.00 0.00 C ATOM 13 CD GLU A 2 8.701 1.992 12.600 1.00 0.00 C ATOM 14 OE1 GLU A 2 8.952 2.134 11.413 1.00 0.00 O ATOM 15 OE2 GLU A 2 7.670 1.495 13.014 1.00 0.00 O ATOM 0 H GLU A 2 12.278 6.131 14.243 1.00 0.00 H new ATOM 0 HA GLU A 2 11.954 3.872 14.318 1.00 0.00 H new ATOM 0 HB2 GLU A 2 9.520 4.441 14.446 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.416 4.375 12.698 1.00 0.00 H new ATOM 0 HG2 GLU A 2 10.698 1.939 13.437 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.434 2.155 14.632 1.00 0.00 H new ATOM 22 N ILE A 3 11.417 3.773 11.037 1.00 0.00 N ATOM 23 CA ILE A 3 11.955 3.212 9.738 1.00 0.00 C ATOM 24 C ILE A 3 12.351 1.720 9.921 1.00 0.00 C ATOM 25 O ILE A 3 13.417 1.280 9.515 1.00 0.00 O ATOM 26 CB ILE A 3 13.158 4.055 9.234 1.00 0.00 C ATOM 27 CG1 ILE A 3 12.874 5.558 9.442 1.00 0.00 C ATOM 28 CG2 ILE A 3 13.376 3.785 7.734 1.00 0.00 C ATOM 29 CD1 ILE A 3 14.090 6.395 9.024 1.00 0.00 C ATOM 0 H ILE A 3 10.492 4.195 10.954 1.00 0.00 H new ATOM 0 HA ILE A 3 11.172 3.266 8.981 1.00 0.00 H new ATOM 0 HB ILE A 3 14.049 3.776 9.796 1.00 0.00 H new ATOM 0 HG12 ILE A 3 12.003 5.854 8.858 1.00 0.00 H new ATOM 0 HG13 ILE A 3 12.636 5.748 10.489 1.00 0.00 H new ATOM 0 HG21 ILE A 3 14.220 4.375 7.377 1.00 0.00 H new ATOM 0 HG22 ILE A 3 13.584 2.726 7.581 1.00 0.00 H new ATOM 0 HG23 ILE A 3 12.479 4.062 7.180 1.00 0.00 H new ATOM 0 HD11 ILE A 3 13.874 7.452 9.177 1.00 0.00 H new ATOM 0 HD12 ILE A 3 14.952 6.110 9.627 1.00 0.00 H new ATOM 0 HD13 ILE A 3 14.309 6.218 7.971 1.00 0.00 H new ATOM 41 N GLN A 4 11.472 0.950 10.528 1.00 0.00 N ATOM 42 CA GLN A 4 11.713 -0.515 10.761 1.00 0.00 C ATOM 43 C GLN A 4 10.438 -1.259 10.339 1.00 0.00 C ATOM 44 O GLN A 4 10.421 -1.912 9.308 1.00 0.00 O ATOM 45 CB GLN A 4 12.025 -0.764 12.247 1.00 0.00 C ATOM 46 CG GLN A 4 13.477 -0.369 12.546 1.00 0.00 C ATOM 47 CD GLN A 4 13.636 -0.080 14.042 1.00 0.00 C ATOM 48 OE1 GLN A 4 14.074 -0.928 14.790 1.00 0.00 O ATOM 49 NE2 GLN A 4 13.295 1.089 14.518 1.00 0.00 N ATOM 0 H GLN A 4 10.575 1.286 10.880 1.00 0.00 H new ATOM 0 HA GLN A 4 12.565 -0.870 10.182 1.00 0.00 H new ATOM 0 HB2 GLN A 4 11.345 -0.186 12.873 1.00 0.00 H new ATOM 0 HB3 GLN A 4 11.867 -1.815 12.490 1.00 0.00 H new ATOM 0 HG2 GLN A 4 14.151 -1.172 12.247 1.00 0.00 H new ATOM 0 HG3 GLN A 4 13.752 0.511 11.965 1.00 0.00 H new ATOM 0 HE21 GLN A 4 12.926 1.806 13.893 1.00 0.00 H new ATOM 0 HE22 GLN A 4 13.398 1.284 15.514 1.00 0.00 H new ATOM 58 N LEU A 5 9.355 -1.101 11.091 1.00 0.00 N ATOM 59 CA LEU A 5 8.042 -1.727 10.705 1.00 0.00 C ATOM 60 C LEU A 5 7.531 -0.967 9.467 1.00 0.00 C ATOM 61 O LEU A 5 7.141 -1.564 8.478 1.00 0.00 O ATOM 62 CB LEU A 5 7.028 -1.587 11.865 1.00 0.00 C ATOM 63 CG LEU A 5 6.465 -2.956 12.292 1.00 0.00 C ATOM 64 CD1 LEU A 5 5.745 -3.635 11.118 1.00 0.00 C ATOM 65 CD2 LEU A 5 7.599 -3.862 12.796 1.00 0.00 C ATOM 0 H LEU A 5 9.331 -0.562 11.957 1.00 0.00 H new ATOM 0 HA LEU A 5 8.164 -2.789 10.490 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.512 -1.110 12.717 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.210 -0.936 11.558 1.00 0.00 H new ATOM 0 HG LEU A 5 5.749 -2.794 13.098 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.355 -4.600 11.440 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.922 -3.004 10.782 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.447 -3.783 10.297 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.189 -4.827 13.095 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.328 -4.009 12.000 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.086 -3.394 13.652 1.00 0.00 H new ATOM 77 N MET A 6 7.595 0.356 9.518 1.00 0.00 N ATOM 78 CA MET A 6 7.190 1.218 8.366 1.00 0.00 C ATOM 79 C MET A 6 8.478 1.724 7.659 1.00 0.00 C ATOM 80 O MET A 6 8.588 2.891 7.304 1.00 0.00 O ATOM 81 CB MET A 6 6.363 2.404 8.896 1.00 0.00 C ATOM 82 CG MET A 6 4.887 2.004 9.019 1.00 0.00 C ATOM 83 SD MET A 6 4.578 1.306 10.663 1.00 0.00 S ATOM 84 CE MET A 6 4.060 -0.343 10.126 1.00 0.00 C ATOM 0 H MET A 6 7.920 0.875 10.334 1.00 0.00 H new ATOM 0 HA MET A 6 6.583 0.658 7.654 1.00 0.00 H new ATOM 0 HB2 MET A 6 6.745 2.718 9.867 1.00 0.00 H new ATOM 0 HB3 MET A 6 6.462 3.256 8.223 1.00 0.00 H new ATOM 0 HG2 MET A 6 4.250 2.873 8.857 1.00 0.00 H new ATOM 0 HG3 MET A 6 4.633 1.275 8.250 1.00 0.00 H new ATOM 0 HE1 MET A 6 4.006 -1.007 10.989 1.00 0.00 H new ATOM 0 HE2 MET A 6 3.079 -0.281 9.655 1.00 0.00 H new ATOM 0 HE3 MET A 6 4.782 -0.736 9.410 1.00 0.00 H new ATOM 94 N HIS A 7 9.453 0.840 7.449 1.00 0.00 N ATOM 95 CA HIS A 7 10.741 1.228 6.766 1.00 0.00 C ATOM 96 C HIS A 7 10.431 1.679 5.323 1.00 0.00 C ATOM 97 O HIS A 7 10.712 2.806 4.952 1.00 0.00 O ATOM 98 CB HIS A 7 11.697 0.013 6.769 1.00 0.00 C ATOM 99 CG HIS A 7 12.993 0.343 6.068 1.00 0.00 C ATOM 100 ND1 HIS A 7 14.129 0.732 6.757 1.00 0.00 N ATOM 101 CD2 HIS A 7 13.344 0.337 4.740 1.00 0.00 C ATOM 102 CE1 HIS A 7 15.101 0.943 5.851 1.00 0.00 C ATOM 103 NE2 HIS A 7 14.675 0.717 4.606 1.00 0.00 N ATOM 0 H HIS A 7 9.402 -0.140 7.727 1.00 0.00 H new ATOM 0 HA HIS A 7 11.220 2.053 7.294 1.00 0.00 H new ATOM 0 HB2 HIS A 7 11.902 -0.291 7.796 1.00 0.00 H new ATOM 0 HB3 HIS A 7 11.218 -0.833 6.276 1.00 0.00 H new ATOM 0 HD1 HIS A 7 14.214 0.839 7.768 1.00 0.00 H new ATOM 0 HD2 HIS A 7 12.686 0.077 3.924 1.00 0.00 H new ATOM 0 HE1 HIS A 7 16.104 1.257 6.100 1.00 0.00 H new ATOM 111 N ASN A 8 9.836 0.808 4.529 1.00 0.00 N ATOM 112 CA ASN A 8 9.471 1.157 3.120 1.00 0.00 C ATOM 113 C ASN A 8 8.406 0.159 2.631 1.00 0.00 C ATOM 114 O ASN A 8 8.720 -0.941 2.204 1.00 0.00 O ATOM 115 CB ASN A 8 10.716 1.108 2.217 1.00 0.00 C ATOM 116 CG ASN A 8 10.374 1.694 0.842 1.00 0.00 C ATOM 117 OD1 ASN A 8 10.300 2.894 0.683 1.00 0.00 O ATOM 118 ND2 ASN A 8 10.147 0.892 -0.164 1.00 0.00 N ATOM 0 H ASN A 8 9.587 -0.141 4.807 1.00 0.00 H new ATOM 0 HA ASN A 8 9.071 2.170 3.079 1.00 0.00 H new ATOM 0 HB2 ASN A 8 11.531 1.672 2.672 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.061 0.079 2.110 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.909 1.276 -1.078 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.208 -0.118 -0.035 1.00 0.00 H new ATOM 125 N LEU A 9 7.148 0.542 2.718 1.00 0.00 N ATOM 126 CA LEU A 9 6.033 -0.363 2.292 1.00 0.00 C ATOM 127 C LEU A 9 5.372 0.217 1.025 1.00 0.00 C ATOM 128 O LEU A 9 4.250 0.699 1.061 1.00 0.00 O ATOM 129 CB LEU A 9 5.004 -0.486 3.442 1.00 0.00 C ATOM 130 CG LEU A 9 5.689 -0.965 4.737 1.00 0.00 C ATOM 131 CD1 LEU A 9 4.785 -0.667 5.935 1.00 0.00 C ATOM 132 CD2 LEU A 9 5.949 -2.475 4.659 1.00 0.00 C ATOM 0 H LEU A 9 6.848 1.451 3.069 1.00 0.00 H new ATOM 0 HA LEU A 9 6.418 -1.357 2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.525 0.478 3.613 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.218 -1.186 3.160 1.00 0.00 H new ATOM 0 HG LEU A 9 6.637 -0.441 4.855 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.270 -1.006 6.850 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.604 0.406 5.996 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.836 -1.188 5.813 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.433 -2.809 5.577 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.002 -3.001 4.536 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.596 -2.689 3.809 1.00 0.00 H new ATOM 144 N GLY A 10 6.080 0.177 -0.102 1.00 0.00 N ATOM 145 CA GLY A 10 5.539 0.715 -1.392 1.00 0.00 C ATOM 146 C GLY A 10 5.186 2.206 -1.264 1.00 0.00 C ATOM 147 O GLY A 10 4.106 2.600 -1.644 1.00 0.00 O ATOM 0 H GLY A 10 7.020 -0.213 -0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 10 6.276 0.579 -2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.652 0.151 -1.681 1.00 0.00 H new ATOM 151 N LYS A 11 6.088 3.036 -0.753 1.00 0.00 N ATOM 152 CA LYS A 11 5.794 4.514 -0.624 1.00 0.00 C ATOM 153 C LYS A 11 5.883 5.152 -2.031 1.00 0.00 C ATOM 154 O LYS A 11 6.852 5.811 -2.375 1.00 0.00 O ATOM 155 CB LYS A 11 6.801 5.163 0.348 1.00 0.00 C ATOM 156 CG LYS A 11 6.455 4.772 1.794 1.00 0.00 C ATOM 157 CD LYS A 11 7.743 4.535 2.591 1.00 0.00 C ATOM 158 CE LYS A 11 7.399 4.185 4.047 1.00 0.00 C ATOM 159 NZ LYS A 11 8.494 4.646 4.953 1.00 0.00 N ATOM 0 H LYS A 11 7.010 2.752 -0.422 1.00 0.00 H new ATOM 0 HA LYS A 11 4.794 4.673 -0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.814 4.840 0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.778 6.247 0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.867 5.561 2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.842 3.871 1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.317 3.726 2.139 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.369 5.426 2.560 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.458 4.656 4.331 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.260 3.109 4.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.271 4.376 5.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.391 4.203 4.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.584 5.680 4.891 1.00 0.00 H new ATOM 173 N HIS A 12 4.873 4.882 -2.860 1.00 0.00 N ATOM 174 CA HIS A 12 4.804 5.359 -4.293 1.00 0.00 C ATOM 175 C HIS A 12 5.699 4.507 -5.228 1.00 0.00 C ATOM 176 O HIS A 12 5.419 4.441 -6.412 1.00 0.00 O ATOM 177 CB HIS A 12 5.153 6.855 -4.430 1.00 0.00 C ATOM 178 CG HIS A 12 4.431 7.443 -5.624 1.00 0.00 C ATOM 179 ND1 HIS A 12 4.661 8.736 -6.063 1.00 0.00 N ATOM 180 CD2 HIS A 12 3.486 6.923 -6.480 1.00 0.00 C ATOM 181 CE1 HIS A 12 3.872 8.949 -7.134 1.00 0.00 C ATOM 182 NE2 HIS A 12 3.135 7.875 -7.429 1.00 0.00 N ATOM 0 H HIS A 12 4.064 4.326 -2.581 1.00 0.00 H new ATOM 0 HA HIS A 12 3.767 5.231 -4.605 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.869 7.389 -3.523 1.00 0.00 H new ATOM 0 HB3 HIS A 12 6.230 6.977 -4.548 1.00 0.00 H new ATOM 0 HD1 HIS A 12 5.310 9.406 -5.650 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.079 5.924 -6.422 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.839 9.876 -7.687 1.00 0.00 H new ATOM 190 N LEU A 13 6.740 3.838 -4.704 1.00 0.00 N ATOM 191 CA LEU A 13 7.661 2.958 -5.513 1.00 0.00 C ATOM 192 C LEU A 13 8.042 3.631 -6.862 1.00 0.00 C ATOM 193 O LEU A 13 8.926 4.473 -6.867 1.00 0.00 O ATOM 194 CB LEU A 13 7.087 1.506 -5.658 1.00 0.00 C ATOM 195 CG LEU A 13 5.547 1.438 -5.833 1.00 0.00 C ATOM 196 CD1 LEU A 13 5.158 0.032 -6.281 1.00 0.00 C ATOM 197 CD2 LEU A 13 4.795 1.726 -4.518 1.00 0.00 C ATOM 0 H LEU A 13 6.983 3.878 -3.714 1.00 0.00 H new ATOM 0 HA LEU A 13 8.599 2.843 -4.969 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.559 1.026 -6.515 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.366 0.929 -4.776 1.00 0.00 H new ATOM 0 HG LEU A 13 5.273 2.194 -6.569 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.077 -0.024 -6.406 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.645 -0.196 -7.229 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.474 -0.690 -5.528 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.721 1.667 -4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.082 0.991 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.050 2.725 -4.164 1.00 0.00 H new ATOM 209 N ASN A 14 7.396 3.319 -7.982 1.00 0.00 N ATOM 210 CA ASN A 14 7.753 4.013 -9.280 1.00 0.00 C ATOM 211 C ASN A 14 6.492 4.298 -10.146 1.00 0.00 C ATOM 212 O ASN A 14 6.578 4.360 -11.362 1.00 0.00 O ATOM 213 CB ASN A 14 8.804 3.195 -10.066 1.00 0.00 C ATOM 214 CG ASN A 14 8.405 1.719 -10.172 1.00 0.00 C ATOM 215 OD1 ASN A 14 7.735 1.332 -11.106 1.00 0.00 O ATOM 216 ND2 ASN A 14 8.795 0.877 -9.249 1.00 0.00 N ATOM 0 H ASN A 14 6.651 2.626 -8.051 1.00 0.00 H new ATOM 0 HA ASN A 14 8.193 4.978 -9.030 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.919 3.614 -11.066 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.773 3.276 -9.573 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.536 -0.107 -9.314 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.358 1.205 -8.465 1.00 0.00 H new ATOM 223 N SER A 15 5.337 4.520 -9.507 1.00 0.00 N ATOM 224 CA SER A 15 4.035 4.860 -10.215 1.00 0.00 C ATOM 225 C SER A 15 3.482 3.703 -11.078 1.00 0.00 C ATOM 226 O SER A 15 2.362 3.294 -10.863 1.00 0.00 O ATOM 227 CB SER A 15 4.193 6.131 -11.069 1.00 0.00 C ATOM 228 OG SER A 15 3.847 7.267 -10.286 1.00 0.00 O ATOM 0 H SER A 15 5.248 4.476 -8.492 1.00 0.00 H new ATOM 0 HA SER A 15 3.303 5.038 -9.427 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.219 6.219 -11.425 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.554 6.073 -11.950 1.00 0.00 H new ATOM 0 HG SER A 15 3.782 7.007 -9.343 1.00 0.00 H new ATOM 234 N MET A 16 4.224 3.170 -12.041 1.00 0.00 N ATOM 235 CA MET A 16 3.689 2.021 -12.875 1.00 0.00 C ATOM 236 C MET A 16 3.822 0.690 -12.093 1.00 0.00 C ATOM 237 O MET A 16 3.152 -0.277 -12.410 1.00 0.00 O ATOM 238 CB MET A 16 4.433 1.937 -14.215 1.00 0.00 C ATOM 239 CG MET A 16 3.945 3.051 -15.150 1.00 0.00 C ATOM 240 SD MET A 16 3.909 2.438 -16.854 1.00 0.00 S ATOM 241 CE MET A 16 2.195 1.852 -16.857 1.00 0.00 C ATOM 0 H MET A 16 5.166 3.477 -12.283 1.00 0.00 H new ATOM 0 HA MET A 16 2.634 2.200 -13.082 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.507 2.031 -14.052 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.264 0.963 -14.675 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.951 3.382 -14.850 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.604 3.916 -15.077 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.957 1.427 -17.832 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.070 1.089 -16.089 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.525 2.687 -16.652 1.00 0.00 H new ATOM 251 N GLU A 17 4.611 0.664 -11.035 1.00 0.00 N ATOM 252 CA GLU A 17 4.693 -0.545 -10.165 1.00 0.00 C ATOM 253 C GLU A 17 3.653 -0.353 -9.041 1.00 0.00 C ATOM 254 O GLU A 17 3.121 -1.316 -8.510 1.00 0.00 O ATOM 255 CB GLU A 17 6.108 -0.676 -9.590 1.00 0.00 C ATOM 256 CG GLU A 17 6.258 -1.971 -8.772 1.00 0.00 C ATOM 257 CD GLU A 17 6.199 -3.197 -9.694 1.00 0.00 C ATOM 258 OE1 GLU A 17 7.230 -3.550 -10.245 1.00 0.00 O ATOM 259 OE2 GLU A 17 5.126 -3.761 -9.828 1.00 0.00 O ATOM 0 H GLU A 17 5.204 1.441 -10.742 1.00 0.00 H new ATOM 0 HA GLU A 17 4.484 -1.457 -10.724 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.835 -0.669 -10.402 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.328 0.184 -8.958 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.205 -1.960 -8.232 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.466 -2.031 -8.026 1.00 0.00 H new ATOM 266 N ARG A 18 3.359 0.899 -8.680 1.00 0.00 N ATOM 267 CA ARG A 18 2.371 1.182 -7.604 1.00 0.00 C ATOM 268 C ARG A 18 0.909 1.176 -8.101 1.00 0.00 C ATOM 269 O ARG A 18 -0.018 0.960 -7.385 1.00 0.00 O ATOM 270 CB ARG A 18 2.663 2.522 -6.991 1.00 0.00 C ATOM 271 CG ARG A 18 2.135 3.708 -7.782 1.00 0.00 C ATOM 272 CD ARG A 18 0.756 4.043 -7.230 1.00 0.00 C ATOM 273 NE ARG A 18 0.309 5.388 -7.712 1.00 0.00 N ATOM 274 CZ ARG A 18 0.233 5.646 -8.999 1.00 0.00 C ATOM 275 NH1 ARG A 18 -0.715 5.102 -9.723 1.00 0.00 N ATOM 276 NH2 ARG A 18 1.109 6.446 -9.553 1.00 0.00 N ATOM 0 H ARG A 18 3.776 1.729 -9.101 1.00 0.00 H new ATOM 0 HA ARG A 18 2.473 0.380 -6.872 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.234 2.550 -5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.742 2.628 -6.879 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.805 4.562 -7.687 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.076 3.466 -8.843 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.039 3.283 -7.540 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.782 4.031 -6.140 1.00 0.00 H new ATOM 0 HE ARG A 18 0.061 6.111 -7.036 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.394 4.478 -9.288 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.773 5.303 -10.721 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.846 6.866 -8.987 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.054 6.649 -10.551 1.00 0.00 H new ATOM 290 N VAL A 19 0.718 1.494 -9.299 1.00 0.00 N ATOM 291 CA VAL A 19 -0.668 1.573 -9.907 1.00 0.00 C ATOM 292 C VAL A 19 -1.526 0.325 -9.479 1.00 0.00 C ATOM 293 O VAL A 19 -2.661 0.473 -9.058 1.00 0.00 O ATOM 294 CB VAL A 19 -0.507 1.681 -11.443 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.714 0.871 -11.829 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.748 1.167 -12.196 1.00 0.00 C ATOM 0 H VAL A 19 1.471 1.721 -9.949 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.204 2.451 -9.546 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.391 2.729 -11.720 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.859 0.924 -12.908 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.592 1.274 -11.324 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.570 -0.168 -11.533 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.588 1.263 -13.270 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.917 0.119 -11.947 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.619 1.754 -11.905 1.00 0.00 H new ATOM 306 N GLU A 20 -0.941 -0.873 -9.500 1.00 0.00 N ATOM 307 CA GLU A 20 -1.656 -2.126 -9.004 1.00 0.00 C ATOM 308 C GLU A 20 -1.629 -2.102 -7.454 1.00 0.00 C ATOM 309 O GLU A 20 -2.591 -2.462 -6.799 1.00 0.00 O ATOM 310 CB GLU A 20 -0.923 -3.376 -9.517 1.00 0.00 C ATOM 311 CG GLU A 20 -1.177 -3.549 -11.024 1.00 0.00 C ATOM 312 CD GLU A 20 -2.457 -4.359 -11.254 1.00 0.00 C ATOM 313 OE1 GLU A 20 -3.525 -3.766 -11.240 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.348 -5.560 -11.440 1.00 0.00 O ATOM 0 H GLU A 20 0.006 -1.037 -9.841 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.683 -2.151 -9.368 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.147 -3.285 -9.328 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.268 -4.258 -8.977 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.265 -2.572 -11.500 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.330 -4.054 -11.488 1.00 0.00 H new ATOM 321 N TRP A 21 -0.534 -1.589 -6.903 1.00 0.00 N ATOM 322 CA TRP A 21 -0.326 -1.376 -5.424 1.00 0.00 C ATOM 323 C TRP A 21 -1.526 -0.640 -4.856 1.00 0.00 C ATOM 324 O TRP A 21 -2.007 -0.950 -3.796 1.00 0.00 O ATOM 325 CB TRP A 21 0.935 -0.460 -5.314 1.00 0.00 C ATOM 326 CG TRP A 21 0.776 0.833 -4.475 1.00 0.00 C ATOM 327 CD1 TRP A 21 0.276 2.040 -4.847 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.137 0.998 -3.128 1.00 0.00 C ATOM 329 NE1 TRP A 21 0.328 2.898 -3.770 1.00 0.00 N ATOM 330 CE2 TRP A 21 0.843 2.281 -2.668 1.00 0.00 C ATOM 331 CE3 TRP A 21 1.680 0.113 -2.313 1.00 0.00 C ATOM 332 CZ2 TRP A 21 1.103 2.652 -1.350 1.00 0.00 C ATOM 333 CZ3 TRP A 21 1.968 0.420 -0.982 1.00 0.00 C ATOM 334 CH2 TRP A 21 1.668 1.704 -0.488 1.00 0.00 C ATOM 0 H TRP A 21 0.268 -1.294 -7.461 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.204 -2.314 -4.883 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.748 -1.047 -4.886 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.242 -0.178 -6.321 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.101 2.287 -5.828 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.021 3.870 -3.794 1.00 0.00 H new ATOM 0 HE3 TRP A 21 1.907 -0.875 -2.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.874 3.648 -1.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.417 -0.321 -0.337 1.00 0.00 H new ATOM 0 HH2 TRP A 21 1.871 1.955 0.543 1.00 0.00 H new ATOM 345 N LEU A 22 -1.932 0.392 -5.561 1.00 0.00 N ATOM 346 CA LEU A 22 -3.024 1.257 -5.102 1.00 0.00 C ATOM 347 C LEU A 22 -4.295 0.431 -4.859 1.00 0.00 C ATOM 348 O LEU A 22 -4.987 0.626 -3.879 1.00 0.00 O ATOM 349 CB LEU A 22 -3.282 2.359 -6.161 1.00 0.00 C ATOM 350 CG LEU A 22 -2.645 3.692 -5.740 1.00 0.00 C ATOM 351 CD1 LEU A 22 -2.907 4.740 -6.825 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.246 4.180 -4.416 1.00 0.00 C ATOM 0 H LEU A 22 -1.529 0.663 -6.458 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.743 1.726 -4.159 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.875 2.046 -7.122 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.355 2.492 -6.297 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.573 3.544 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.457 5.688 -6.531 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.469 4.407 -7.766 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.982 4.872 -6.951 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.783 5.125 -4.133 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.320 4.323 -4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.062 3.439 -3.638 1.00 0.00 H new ATOM 364 N ARG A 23 -4.564 -0.497 -5.746 1.00 0.00 N ATOM 365 CA ARG A 23 -5.751 -1.396 -5.634 1.00 0.00 C ATOM 366 C ARG A 23 -5.515 -2.457 -4.515 1.00 0.00 C ATOM 367 O ARG A 23 -6.430 -2.792 -3.782 1.00 0.00 O ATOM 368 CB ARG A 23 -5.934 -2.036 -7.036 1.00 0.00 C ATOM 369 CG ARG A 23 -6.538 -3.452 -6.987 1.00 0.00 C ATOM 370 CD ARG A 23 -5.408 -4.493 -7.047 1.00 0.00 C ATOM 371 NE ARG A 23 -4.870 -4.600 -8.439 1.00 0.00 N ATOM 372 CZ ARG A 23 -4.205 -5.664 -8.802 1.00 0.00 C ATOM 373 NH1 ARG A 23 -3.019 -5.899 -8.292 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.721 -6.484 -9.684 1.00 0.00 N ATOM 0 H ARG A 23 -3.988 -0.672 -6.570 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.656 -0.860 -5.349 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.577 -1.395 -7.639 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.967 -2.078 -7.537 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.117 -3.581 -6.073 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.224 -3.596 -7.822 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.608 -4.211 -6.362 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.781 -5.463 -6.719 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.023 -3.842 -9.104 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.618 -5.251 -7.614 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.498 -6.729 -8.574 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.639 -6.290 -10.085 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.205 -7.316 -9.970 1.00 0.00 H new ATOM 388 N LYS A 24 -4.302 -2.982 -4.400 1.00 0.00 N ATOM 389 CA LYS A 24 -3.985 -4.031 -3.361 1.00 0.00 C ATOM 390 C LYS A 24 -3.836 -3.399 -1.960 1.00 0.00 C ATOM 391 O LYS A 24 -4.459 -3.852 -1.026 1.00 0.00 O ATOM 392 CB LYS A 24 -2.680 -4.748 -3.770 1.00 0.00 C ATOM 393 CG LYS A 24 -2.295 -5.829 -2.746 1.00 0.00 C ATOM 394 CD LYS A 24 -3.093 -7.112 -3.009 1.00 0.00 C ATOM 395 CE LYS A 24 -3.008 -8.034 -1.784 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.211 -7.843 -0.922 1.00 0.00 N ATOM 0 H LYS A 24 -3.512 -2.723 -4.991 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.805 -4.748 -3.310 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.804 -5.202 -4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.873 -4.020 -3.855 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.227 -6.037 -2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.491 -5.470 -1.736 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.134 -6.867 -3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.700 -7.622 -3.888 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.940 -9.074 -2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.104 -7.816 -1.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.086 -8.365 -0.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.333 -6.831 -0.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.053 -8.200 -1.417 1.00 0.00 H new ATOM 410 N LYS A 25 -3.024 -2.370 -1.802 1.00 0.00 N ATOM 411 CA LYS A 25 -2.855 -1.731 -0.449 1.00 0.00 C ATOM 412 C LYS A 25 -4.179 -1.062 0.009 1.00 0.00 C ATOM 413 O LYS A 25 -4.431 -0.971 1.194 1.00 0.00 O ATOM 414 CB LYS A 25 -1.688 -0.715 -0.475 1.00 0.00 C ATOM 415 CG LYS A 25 -2.060 0.556 -1.255 1.00 0.00 C ATOM 416 CD LYS A 25 -2.388 1.684 -0.272 1.00 0.00 C ATOM 417 CE LYS A 25 -2.816 2.933 -1.046 1.00 0.00 C ATOM 418 NZ LYS A 25 -4.238 2.795 -1.496 1.00 0.00 N ATOM 0 H LYS A 25 -2.473 -1.947 -2.549 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.608 -2.506 0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.414 -0.449 0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.812 -1.178 -0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.235 0.852 -1.902 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.917 0.361 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.185 1.371 0.403 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.517 1.907 0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.710 3.816 -0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.165 3.077 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.579 3.710 -1.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.295 2.084 -2.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.828 2.495 -0.694 1.00 0.00 H new ATOM 432 N LEU A 26 -5.032 -0.622 -0.920 1.00 0.00 N ATOM 433 CA LEU A 26 -6.347 0.006 -0.535 1.00 0.00 C ATOM 434 C LEU A 26 -7.244 -1.064 0.120 1.00 0.00 C ATOM 435 O LEU A 26 -7.720 -0.872 1.227 1.00 0.00 O ATOM 436 CB LEU A 26 -7.034 0.592 -1.789 1.00 0.00 C ATOM 437 CG LEU A 26 -8.448 1.098 -1.459 1.00 0.00 C ATOM 438 CD1 LEU A 26 -8.370 2.322 -0.538 1.00 0.00 C ATOM 439 CD2 LEU A 26 -9.163 1.486 -2.756 1.00 0.00 C ATOM 0 H LEU A 26 -4.864 -0.676 -1.925 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.177 0.815 0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.435 1.411 -2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.089 -0.170 -2.567 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.000 0.306 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.377 2.671 -0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.864 2.049 0.388 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.814 3.117 -1.035 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.166 1.845 -2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.602 2.274 -3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.231 0.616 -3.409 1.00 0.00 H new ATOM 451 N GLN A 27 -7.455 -2.195 -0.549 1.00 0.00 N ATOM 452 CA GLN A 27 -8.299 -3.297 0.044 1.00 0.00 C ATOM 453 C GLN A 27 -7.630 -3.831 1.340 1.00 0.00 C ATOM 454 O GLN A 27 -8.319 -4.217 2.269 1.00 0.00 O ATOM 455 CB GLN A 27 -8.518 -4.436 -0.984 1.00 0.00 C ATOM 456 CG GLN A 27 -7.187 -5.046 -1.434 1.00 0.00 C ATOM 457 CD GLN A 27 -7.171 -6.551 -1.148 1.00 0.00 C ATOM 458 OE1 GLN A 27 -7.313 -7.351 -2.048 1.00 0.00 O ATOM 459 NE2 GLN A 27 -6.987 -6.981 0.075 1.00 0.00 N ATOM 0 H GLN A 27 -7.078 -2.395 -1.475 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.279 -2.894 0.300 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.144 -5.211 -0.543 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.054 -4.048 -1.850 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.039 -4.869 -2.499 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.362 -4.561 -0.913 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.867 -6.314 0.837 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.964 -7.983 0.265 1.00 0.00 H new ATOM 468 N ASP A 28 -6.297 -3.813 1.417 1.00 0.00 N ATOM 469 CA ASP A 28 -5.580 -4.272 2.659 1.00 0.00 C ATOM 470 C ASP A 28 -5.848 -3.270 3.800 1.00 0.00 C ATOM 471 O ASP A 28 -6.058 -3.673 4.927 1.00 0.00 O ATOM 472 CB ASP A 28 -4.063 -4.362 2.399 1.00 0.00 C ATOM 473 CG ASP A 28 -3.711 -5.642 1.613 1.00 0.00 C ATOM 474 OD1 ASP A 28 -4.209 -6.706 1.962 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.936 -5.540 0.681 1.00 0.00 O ATOM 0 H ASP A 28 -5.684 -3.497 0.665 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.948 -5.259 2.938 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.734 -3.486 1.840 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.527 -4.355 3.348 1.00 0.00 H new ATOM 480 N VAL A 29 -5.875 -1.972 3.499 1.00 0.00 N ATOM 481 CA VAL A 29 -6.171 -0.922 4.546 1.00 0.00 C ATOM 482 C VAL A 29 -7.579 -1.186 5.136 1.00 0.00 C ATOM 483 O VAL A 29 -7.782 -1.047 6.332 1.00 0.00 O ATOM 484 CB VAL A 29 -6.110 0.488 3.900 1.00 0.00 C ATOM 485 CG1 VAL A 29 -6.707 1.552 4.837 1.00 0.00 C ATOM 486 CG2 VAL A 29 -4.649 0.854 3.605 1.00 0.00 C ATOM 0 H VAL A 29 -5.703 -1.600 2.565 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.431 -0.970 5.345 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.691 0.464 2.978 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.651 2.530 4.359 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.749 1.309 5.046 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.145 1.572 5.770 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.606 1.844 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.080 0.856 4.534 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.222 0.122 2.919 1.00 0.00 H new ATOM 496 N HIS A 30 -8.535 -1.595 4.304 1.00 0.00 N ATOM 497 CA HIS A 30 -9.929 -1.913 4.798 1.00 0.00 C ATOM 498 C HIS A 30 -9.849 -3.103 5.778 1.00 0.00 C ATOM 499 O HIS A 30 -10.493 -3.101 6.812 1.00 0.00 O ATOM 500 CB HIS A 30 -10.856 -2.273 3.614 1.00 0.00 C ATOM 501 CG HIS A 30 -10.826 -1.195 2.546 1.00 0.00 C ATOM 502 ND1 HIS A 30 -10.530 0.137 2.822 1.00 0.00 N ATOM 503 CD2 HIS A 30 -11.042 -1.251 1.192 1.00 0.00 C ATOM 504 CE1 HIS A 30 -10.573 0.811 1.662 1.00 0.00 C ATOM 505 NE2 HIS A 30 -10.881 0.015 0.636 1.00 0.00 N ATOM 0 H HIS A 30 -8.403 -1.721 3.300 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.341 -1.039 5.302 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.546 -3.225 3.183 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -11.876 -2.403 3.974 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -10.319 0.530 3.739 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -11.298 -2.143 0.640 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -10.381 1.870 1.570 1.00 0.00 H new ATOM 513 N ASN A 31 -9.016 -4.090 5.471 1.00 0.00 N ATOM 514 CA ASN A 31 -8.814 -5.272 6.383 1.00 0.00 C ATOM 515 C ASN A 31 -7.542 -5.046 7.218 1.00 0.00 C ATOM 516 O ASN A 31 -6.818 -5.987 7.523 1.00 0.00 O ATOM 517 CB ASN A 31 -8.682 -6.555 5.532 1.00 0.00 C ATOM 518 CG ASN A 31 -9.962 -6.780 4.714 1.00 0.00 C ATOM 519 OD1 ASN A 31 -10.890 -7.407 5.180 1.00 0.00 O ATOM 520 ND2 ASN A 31 -10.052 -6.292 3.504 1.00 0.00 N ATOM 0 H ASN A 31 -8.463 -4.121 4.614 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.666 -5.383 7.054 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.825 -6.471 4.864 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.499 -7.413 6.179 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.900 -6.439 2.956 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.274 -5.764 3.108 1.00 0.00 H new ATOM 527 N PHE A 32 -7.272 -3.801 7.619 1.00 0.00 N ATOM 528 CA PHE A 32 -6.070 -3.537 8.445 1.00 0.00 C ATOM 529 C PHE A 32 -6.468 -3.393 9.923 1.00 0.00 C ATOM 530 O PHE A 32 -7.346 -4.122 10.364 1.00 0.00 O ATOM 531 CB PHE A 32 -5.251 -2.355 7.896 1.00 0.00 C ATOM 532 CG PHE A 32 -3.810 -2.815 7.883 1.00 0.00 C ATOM 533 CD1 PHE A 32 -3.395 -3.762 6.937 1.00 0.00 C ATOM 534 CD2 PHE A 32 -2.912 -2.361 8.853 1.00 0.00 C ATOM 535 CE1 PHE A 32 -2.090 -4.249 6.960 1.00 0.00 C ATOM 536 CE2 PHE A 32 -1.603 -2.841 8.871 1.00 0.00 C ATOM 537 CZ PHE A 32 -1.189 -3.788 7.928 1.00 0.00 C ATOM 0 H PHE A 32 -7.839 -2.982 7.401 1.00 0.00 H new ATOM 0 HA PHE A 32 -5.397 -4.392 8.386 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.583 -2.083 6.894 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -5.373 -1.472 8.523 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.089 -4.115 6.188 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.232 -1.638 9.589 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.773 -4.981 6.232 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -0.907 -2.481 9.614 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.176 -4.163 7.947 1.00 0.00 H new ATOM 547 N VAL A 33 -5.773 -2.567 10.732 1.00 0.00 N ATOM 548 CA VAL A 33 -6.056 -2.532 12.224 1.00 0.00 C ATOM 549 C VAL A 33 -5.897 -4.015 12.684 1.00 0.00 C ATOM 550 O VAL A 33 -6.685 -4.555 13.447 1.00 0.00 O ATOM 551 CB VAL A 33 -7.484 -1.990 12.514 1.00 0.00 C ATOM 552 CG1 VAL A 33 -7.620 -1.646 14.002 1.00 0.00 C ATOM 553 CG2 VAL A 33 -7.750 -0.720 11.690 1.00 0.00 C ATOM 0 H VAL A 33 -5.039 -1.933 10.418 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.382 -1.864 12.760 1.00 0.00 H new ATOM 0 HB VAL A 33 -8.205 -2.761 12.242 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -8.623 -1.267 14.198 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.447 -2.541 14.600 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.886 -0.885 14.268 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.753 -0.352 11.903 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.019 0.044 11.954 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -7.666 -0.951 10.628 1.00 0.00 H new ATOM 563 N ALA A 34 -4.905 -4.683 12.091 1.00 0.00 N ATOM 564 CA ALA A 34 -4.662 -6.131 12.298 1.00 0.00 C ATOM 565 C ALA A 34 -3.155 -6.374 12.523 1.00 0.00 C ATOM 566 O ALA A 34 -2.765 -6.943 13.529 1.00 0.00 O ATOM 567 CB ALA A 34 -5.138 -6.826 11.000 1.00 0.00 C ATOM 0 H ALA A 34 -4.242 -4.244 11.452 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.191 -6.518 13.169 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.986 -7.902 11.087 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.197 -6.621 10.845 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.567 -6.446 10.153 1.00 0.00 H new ATOM 573 N LEU A 35 -2.316 -5.929 11.595 1.00 0.00 N ATOM 574 CA LEU A 35 -0.831 -6.102 11.733 1.00 0.00 C ATOM 575 C LEU A 35 -0.217 -4.828 12.352 1.00 0.00 C ATOM 576 O LEU A 35 -0.476 -3.742 11.844 1.00 0.00 O ATOM 577 CB LEU A 35 -0.218 -6.366 10.344 1.00 0.00 C ATOM 578 CG LEU A 35 1.245 -6.827 10.485 1.00 0.00 C ATOM 579 CD1 LEU A 35 1.525 -7.967 9.501 1.00 0.00 C ATOM 580 CD2 LEU A 35 2.187 -5.654 10.181 1.00 0.00 C ATOM 581 OXT LEU A 35 0.503 -4.962 13.327 1.00 0.00 O ATOM 0 H LEU A 35 -2.609 -5.450 10.743 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.618 -6.949 12.385 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.798 -7.127 9.822 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.264 -5.460 9.740 1.00 0.00 H new ATOM 0 HG LEU A 35 1.413 -7.176 11.504 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.561 -8.290 9.604 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.861 -8.804 9.715 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.353 -7.619 8.482 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.221 -5.983 10.281 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.015 -5.303 9.163 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.995 -4.842 10.882 1.00 0.00 H new TER 593 LEU A 35