USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 298 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 1 GLU N :NH3+ -152:sc= 0.377 (180deg=0.193) USER MOD Set 1.2: A 3 GLN : amide:sc= 0.293 K(o=0.67,f=-4.6!) USER MOD Single : A 5 MET CE :methyl 165:sc= -0.283 (180deg=-0.555) USER MOD Single : A 6 HIS : no HD1:sc= -0.521 X(o=-0.52,f=-0.11) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -153:sc= 1.12 (180deg=0.651) USER MOD Single : A 11 HIS : no HD1:sc= -0.44 X(o=-0.44,f=-0.015) USER MOD Single : A 13 ASN : amide:sc= 0.427 K(o=0.43,f=-2.7!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0.38 (180deg=0.336) USER MOD Single : A 24 LYS NZ :NH3+ -154:sc= 0.465 (180deg=-0.0801) USER MOD Single : A 26 GLN : amide:sc= -0.16 K(o=-0.16,f=-3.2!) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 ASN : amide:sc= -2.1! C(o=-2.1!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.243 4.695 -18.990 1.00 0.00 N ATOM 2 CA GLU A 1 2.046 5.940 -18.740 1.00 0.00 C ATOM 3 C GLU A 1 1.105 7.118 -18.427 1.00 0.00 C ATOM 4 O GLU A 1 1.213 7.728 -17.376 1.00 0.00 O ATOM 5 CB GLU A 1 2.902 6.284 -19.976 1.00 0.00 C ATOM 6 CG GLU A 1 4.050 5.270 -20.132 1.00 0.00 C ATOM 7 CD GLU A 1 3.632 4.144 -21.088 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.699 4.354 -22.287 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.249 3.093 -20.600 1.00 0.00 O ATOM 0 H1 GLU A 1 1.808 3.860 -18.734 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.378 4.718 -18.412 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.986 4.644 -19.996 1.00 0.00 H new ATOM 0 HA GLU A 1 2.703 5.763 -17.889 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.279 6.279 -20.871 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.308 7.291 -19.876 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.939 5.771 -20.515 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.313 4.853 -19.160 1.00 0.00 H new ATOM 18 N ILE A 2 0.188 7.438 -19.332 1.00 0.00 N ATOM 19 CA ILE A 2 -0.765 8.575 -19.103 1.00 0.00 C ATOM 20 C ILE A 2 -2.213 8.044 -19.131 1.00 0.00 C ATOM 21 O ILE A 2 -2.769 7.781 -20.188 1.00 0.00 O ATOM 22 CB ILE A 2 -0.571 9.661 -20.194 1.00 0.00 C ATOM 23 CG1 ILE A 2 0.918 10.082 -20.297 1.00 0.00 C ATOM 24 CG2 ILE A 2 -1.434 10.894 -19.870 1.00 0.00 C ATOM 25 CD1 ILE A 2 1.419 10.699 -18.978 1.00 0.00 C ATOM 0 H ILE A 2 0.066 6.953 -20.221 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.566 9.023 -18.129 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.881 9.240 -21.151 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.527 9.214 -20.549 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.039 10.802 -21.107 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.291 11.651 -20.641 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.484 10.604 -19.836 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.138 11.301 -18.903 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.466 10.983 -19.084 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.825 11.582 -18.741 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.321 9.969 -18.174 1.00 0.00 H new ATOM 37 N GLN A 3 -2.817 7.890 -17.968 1.00 0.00 N ATOM 38 CA GLN A 3 -4.232 7.388 -17.875 1.00 0.00 C ATOM 39 C GLN A 3 -4.939 8.084 -16.683 1.00 0.00 C ATOM 40 O GLN A 3 -5.473 7.432 -15.798 1.00 0.00 O ATOM 41 CB GLN A 3 -4.232 5.846 -17.707 1.00 0.00 C ATOM 42 CG GLN A 3 -3.351 5.414 -16.515 1.00 0.00 C ATOM 43 CD GLN A 3 -2.050 4.783 -17.027 1.00 0.00 C ATOM 44 OE1 GLN A 3 -1.033 5.441 -17.098 1.00 0.00 O ATOM 45 NE2 GLN A 3 -2.035 3.527 -17.388 1.00 0.00 N ATOM 0 H GLN A 3 -2.382 8.094 -17.068 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.776 7.625 -18.789 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -5.252 5.494 -17.555 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.867 5.378 -18.621 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.125 6.276 -15.888 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.891 4.700 -15.893 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -2.887 2.970 -17.330 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -1.171 3.104 -17.727 1.00 0.00 H new ATOM 54 N LEU A 4 -4.919 9.420 -16.668 1.00 0.00 N ATOM 55 CA LEU A 4 -5.546 10.245 -15.561 1.00 0.00 C ATOM 56 C LEU A 4 -4.718 10.084 -14.266 1.00 0.00 C ATOM 57 O LEU A 4 -3.990 10.987 -13.891 1.00 0.00 O ATOM 58 CB LEU A 4 -7.032 9.849 -15.328 1.00 0.00 C ATOM 59 CG LEU A 4 -7.992 10.859 -15.993 1.00 0.00 C ATOM 60 CD1 LEU A 4 -7.817 12.253 -15.372 1.00 0.00 C ATOM 61 CD2 LEU A 4 -7.725 10.932 -17.505 1.00 0.00 C ATOM 0 H LEU A 4 -4.481 9.980 -17.399 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.539 11.293 -15.860 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.213 8.853 -15.731 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.235 9.802 -14.258 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.015 10.521 -15.826 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.501 12.953 -15.852 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.035 12.206 -14.305 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.791 12.590 -15.518 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.409 11.648 -17.961 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.697 11.251 -17.678 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.879 9.949 -17.950 1.00 0.00 H new ATOM 73 N MET A 5 -4.800 8.940 -13.604 1.00 0.00 N ATOM 74 CA MET A 5 -3.998 8.700 -12.358 1.00 0.00 C ATOM 75 C MET A 5 -2.633 8.111 -12.758 1.00 0.00 C ATOM 76 O MET A 5 -2.546 7.311 -13.680 1.00 0.00 O ATOM 77 CB MET A 5 -4.739 7.715 -11.440 1.00 0.00 C ATOM 78 CG MET A 5 -5.676 8.483 -10.499 1.00 0.00 C ATOM 79 SD MET A 5 -7.320 8.610 -11.250 1.00 0.00 S ATOM 80 CE MET A 5 -7.287 10.386 -11.603 1.00 0.00 C ATOM 0 H MET A 5 -5.395 8.160 -13.882 1.00 0.00 H new ATOM 0 HA MET A 5 -3.857 9.639 -11.823 1.00 0.00 H new ATOM 0 HB2 MET A 5 -5.311 7.006 -12.039 1.00 0.00 H new ATOM 0 HB3 MET A 5 -4.021 7.135 -10.859 1.00 0.00 H new ATOM 0 HG2 MET A 5 -5.742 7.972 -9.539 1.00 0.00 H new ATOM 0 HG3 MET A 5 -5.276 9.478 -10.304 1.00 0.00 H new ATOM 0 HE1 MET A 5 -8.086 10.633 -12.302 1.00 0.00 H new ATOM 0 HE2 MET A 5 -7.430 10.944 -10.677 1.00 0.00 H new ATOM 0 HE3 MET A 5 -6.326 10.652 -12.042 1.00 0.00 H new ATOM 90 N HIS A 6 -1.569 8.513 -12.083 1.00 0.00 N ATOM 91 CA HIS A 6 -0.195 7.992 -12.433 1.00 0.00 C ATOM 92 C HIS A 6 0.520 7.496 -11.160 1.00 0.00 C ATOM 93 O HIS A 6 0.897 6.339 -11.080 1.00 0.00 O ATOM 94 CB HIS A 6 0.658 9.099 -13.104 1.00 0.00 C ATOM 95 CG HIS A 6 -0.155 9.888 -14.107 1.00 0.00 C ATOM 96 ND1 HIS A 6 -0.624 9.337 -15.290 1.00 0.00 N ATOM 97 CD2 HIS A 6 -0.592 11.188 -14.103 1.00 0.00 C ATOM 98 CE1 HIS A 6 -1.310 10.297 -15.939 1.00 0.00 C ATOM 99 NE2 HIS A 6 -1.320 11.444 -15.259 1.00 0.00 N ATOM 0 H HIS A 6 -1.593 9.176 -11.308 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.312 7.165 -13.133 1.00 0.00 H new ATOM 0 HB2 HIS A 6 1.050 9.772 -12.341 1.00 0.00 H new ATOM 0 HB3 HIS A 6 1.516 8.648 -13.603 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.399 11.905 -13.319 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.793 10.155 -16.894 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -1.766 12.321 -15.529 1.00 0.00 H new ATOM 107 N ASN A 7 0.710 8.364 -10.175 1.00 0.00 N ATOM 108 CA ASN A 7 1.408 7.963 -8.905 1.00 0.00 C ATOM 109 C ASN A 7 0.424 8.027 -7.722 1.00 0.00 C ATOM 110 O ASN A 7 -0.223 9.041 -7.499 1.00 0.00 O ATOM 111 CB ASN A 7 2.588 8.917 -8.653 1.00 0.00 C ATOM 112 CG ASN A 7 3.510 8.335 -7.573 1.00 0.00 C ATOM 113 OD1 ASN A 7 3.333 8.603 -6.402 1.00 0.00 O ATOM 114 ND2 ASN A 7 4.490 7.542 -7.913 1.00 0.00 N ATOM 0 H ASN A 7 0.407 9.338 -10.203 1.00 0.00 H new ATOM 0 HA ASN A 7 1.777 6.942 -9.001 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.147 9.070 -9.576 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.217 9.893 -8.339 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.102 7.151 -7.197 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.644 7.313 -8.895 1.00 0.00 H new ATOM 121 N LEU A 8 0.318 6.947 -6.964 1.00 0.00 N ATOM 122 CA LEU A 8 -0.613 6.917 -5.780 1.00 0.00 C ATOM 123 C LEU A 8 -0.218 5.769 -4.820 1.00 0.00 C ATOM 124 O LEU A 8 -0.820 4.708 -4.816 1.00 0.00 O ATOM 125 CB LEU A 8 -2.105 6.778 -6.225 1.00 0.00 C ATOM 126 CG LEU A 8 -2.266 6.008 -7.562 1.00 0.00 C ATOM 127 CD1 LEU A 8 -2.365 4.502 -7.300 1.00 0.00 C ATOM 128 CD2 LEU A 8 -3.544 6.481 -8.263 1.00 0.00 C ATOM 0 H LEU A 8 0.840 6.084 -7.118 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.518 7.866 -5.253 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.665 6.263 -5.445 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.542 7.771 -6.328 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.397 6.203 -8.191 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.478 3.975 -8.247 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.459 4.159 -6.799 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.229 4.299 -6.667 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.663 5.944 -9.204 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.404 6.286 -7.622 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.475 7.550 -8.462 1.00 0.00 H new ATOM 140 N GLY A 9 0.789 5.988 -3.984 1.00 0.00 N ATOM 141 CA GLY A 9 1.228 4.933 -2.996 1.00 0.00 C ATOM 142 C GLY A 9 0.459 5.127 -1.678 1.00 0.00 C ATOM 143 O GLY A 9 1.053 5.300 -0.627 1.00 0.00 O ATOM 0 H GLY A 9 1.325 6.855 -3.946 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.038 3.938 -3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.301 5.006 -2.820 1.00 0.00 H new ATOM 147 N LYS A 10 -0.863 5.114 -1.747 1.00 0.00 N ATOM 148 CA LYS A 10 -1.733 5.317 -0.534 1.00 0.00 C ATOM 149 C LYS A 10 -3.183 4.930 -0.883 1.00 0.00 C ATOM 150 O LYS A 10 -3.617 5.130 -2.008 1.00 0.00 O ATOM 151 CB LYS A 10 -1.688 6.800 -0.081 1.00 0.00 C ATOM 152 CG LYS A 10 -1.870 7.761 -1.281 1.00 0.00 C ATOM 153 CD LYS A 10 -3.320 8.265 -1.341 1.00 0.00 C ATOM 154 CE LYS A 10 -3.717 8.547 -2.800 1.00 0.00 C ATOM 155 NZ LYS A 10 -4.603 7.455 -3.309 1.00 0.00 N ATOM 0 H LYS A 10 -1.382 4.968 -2.613 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.365 4.691 0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.471 6.981 0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.736 7.004 0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.187 8.605 -1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.617 7.248 -2.209 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.991 7.522 -0.910 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.424 9.172 -0.745 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.232 9.505 -2.867 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.824 8.621 -3.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.503 7.379 -4.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.331 6.553 -2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.592 7.672 -3.072 1.00 0.00 H new ATOM 169 N HIS A 11 -3.926 4.373 0.069 1.00 0.00 N ATOM 170 CA HIS A 11 -5.360 3.949 -0.183 1.00 0.00 C ATOM 171 C HIS A 11 -5.405 3.006 -1.412 1.00 0.00 C ATOM 172 O HIS A 11 -6.008 3.311 -2.432 1.00 0.00 O ATOM 173 CB HIS A 11 -6.248 5.196 -0.413 1.00 0.00 C ATOM 174 CG HIS A 11 -6.325 6.019 0.847 1.00 0.00 C ATOM 175 ND1 HIS A 11 -6.977 5.572 1.986 1.00 0.00 N ATOM 176 CD2 HIS A 11 -5.834 7.262 1.163 1.00 0.00 C ATOM 177 CE1 HIS A 11 -6.860 6.530 2.923 1.00 0.00 C ATOM 178 NE2 HIS A 11 -6.172 7.582 2.473 1.00 0.00 N ATOM 0 H HIS A 11 -3.595 4.194 1.017 1.00 0.00 H new ATOM 0 HA HIS A 11 -5.744 3.415 0.686 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.839 5.798 -1.225 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -7.249 4.888 -0.717 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.270 7.896 0.494 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.273 6.457 3.918 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.944 8.437 2.981 1.00 0.00 H new ATOM 186 N LEU A 12 -4.731 1.874 -1.314 1.00 0.00 N ATOM 187 CA LEU A 12 -4.675 0.899 -2.460 1.00 0.00 C ATOM 188 C LEU A 12 -5.855 -0.102 -2.391 1.00 0.00 C ATOM 189 O LEU A 12 -6.803 0.105 -1.646 1.00 0.00 O ATOM 190 CB LEU A 12 -3.322 0.154 -2.416 1.00 0.00 C ATOM 191 CG LEU A 12 -2.115 1.086 -2.710 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.468 2.221 -3.686 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.590 1.693 -1.403 1.00 0.00 C ATOM 0 H LEU A 12 -4.215 1.584 -0.483 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.761 1.442 -3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.194 -0.301 -1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.335 -0.658 -3.144 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.348 0.470 -3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.588 2.842 -3.856 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.801 1.796 -4.633 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.266 2.831 -3.262 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.744 2.345 -1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.382 2.271 -0.927 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.271 0.894 -0.733 1.00 0.00 H new ATOM 205 N ASN A 13 -5.822 -1.167 -3.189 1.00 0.00 N ATOM 206 CA ASN A 13 -6.969 -2.158 -3.190 1.00 0.00 C ATOM 207 C ASN A 13 -6.470 -3.623 -3.295 1.00 0.00 C ATOM 208 O ASN A 13 -6.430 -4.316 -2.292 1.00 0.00 O ATOM 209 CB ASN A 13 -7.972 -1.834 -4.333 1.00 0.00 C ATOM 210 CG ASN A 13 -7.264 -1.222 -5.558 1.00 0.00 C ATOM 211 OD1 ASN A 13 -6.775 -1.937 -6.408 1.00 0.00 O ATOM 212 ND2 ASN A 13 -7.180 0.076 -5.675 1.00 0.00 N ATOM 0 H ASN A 13 -5.060 -1.388 -3.830 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.485 -2.060 -2.235 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.491 -2.745 -4.631 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.729 -1.141 -3.967 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.705 0.486 -6.479 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.590 0.680 -4.962 1.00 0.00 H new ATOM 219 N SER A 14 -6.110 -4.105 -4.483 1.00 0.00 N ATOM 220 CA SER A 14 -5.639 -5.530 -4.631 1.00 0.00 C ATOM 221 C SER A 14 -4.228 -5.545 -5.240 1.00 0.00 C ATOM 222 O SER A 14 -3.266 -5.748 -4.522 1.00 0.00 O ATOM 223 CB SER A 14 -6.622 -6.312 -5.519 1.00 0.00 C ATOM 224 OG SER A 14 -7.838 -6.516 -4.809 1.00 0.00 O ATOM 0 H SER A 14 -6.125 -3.568 -5.350 1.00 0.00 H new ATOM 0 HA SER A 14 -5.602 -6.007 -3.652 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.814 -5.762 -6.441 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.189 -7.271 -5.804 1.00 0.00 H new ATOM 0 HG SER A 14 -8.467 -7.013 -5.373 1.00 0.00 H new ATOM 230 N MET A 15 -4.091 -5.294 -6.543 1.00 0.00 N ATOM 231 CA MET A 15 -2.723 -5.255 -7.189 1.00 0.00 C ATOM 232 C MET A 15 -1.939 -4.054 -6.633 1.00 0.00 C ATOM 233 O MET A 15 -0.735 -4.133 -6.441 1.00 0.00 O ATOM 234 CB MET A 15 -2.859 -5.135 -8.717 1.00 0.00 C ATOM 235 CG MET A 15 -1.558 -5.588 -9.395 1.00 0.00 C ATOM 236 SD MET A 15 -1.948 -6.585 -10.857 1.00 0.00 S ATOM 237 CE MET A 15 -2.173 -8.169 -10.007 1.00 0.00 C ATOM 0 H MET A 15 -4.868 -5.116 -7.179 1.00 0.00 H new ATOM 0 HA MET A 15 -2.188 -6.177 -6.962 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.692 -5.745 -9.066 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.082 -4.104 -8.991 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.965 -4.720 -9.682 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.956 -6.169 -8.697 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.425 -8.940 -10.735 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.250 -8.441 -9.494 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.980 -8.080 -9.279 1.00 0.00 H new ATOM 247 N GLU A 16 -2.623 -2.967 -6.328 1.00 0.00 N ATOM 248 CA GLU A 16 -1.947 -1.786 -5.721 1.00 0.00 C ATOM 249 C GLU A 16 -1.638 -2.099 -4.241 1.00 0.00 C ATOM 250 O GLU A 16 -0.667 -1.613 -3.708 1.00 0.00 O ATOM 251 CB GLU A 16 -2.871 -0.565 -5.790 1.00 0.00 C ATOM 252 CG GLU A 16 -2.913 -0.006 -7.217 1.00 0.00 C ATOM 253 CD GLU A 16 -4.244 0.717 -7.442 1.00 0.00 C ATOM 254 OE1 GLU A 16 -4.363 1.855 -7.012 1.00 0.00 O ATOM 255 OE2 GLU A 16 -5.126 0.119 -8.035 1.00 0.00 O ATOM 0 H GLU A 16 -3.626 -2.856 -6.478 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.027 -1.572 -6.265 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.876 -0.843 -5.472 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.520 0.204 -5.102 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.082 0.682 -7.374 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.799 -0.814 -7.939 1.00 0.00 H new ATOM 262 N ARG A 17 -2.473 -2.904 -3.575 1.00 0.00 N ATOM 263 CA ARG A 17 -2.251 -3.240 -2.124 1.00 0.00 C ATOM 264 C ARG A 17 -1.511 -4.593 -1.934 1.00 0.00 C ATOM 265 O ARG A 17 -1.743 -5.303 -0.968 1.00 0.00 O ATOM 266 CB ARG A 17 -3.615 -3.286 -1.422 1.00 0.00 C ATOM 267 CG ARG A 17 -3.570 -2.491 -0.109 1.00 0.00 C ATOM 268 CD ARG A 17 -4.446 -3.173 0.948 1.00 0.00 C ATOM 269 NE ARG A 17 -3.579 -3.928 1.904 1.00 0.00 N ATOM 270 CZ ARG A 17 -3.788 -5.200 2.123 1.00 0.00 C ATOM 271 NH1 ARG A 17 -3.327 -6.091 1.281 1.00 0.00 N ATOM 272 NH2 ARG A 17 -4.455 -5.576 3.187 1.00 0.00 N ATOM 0 H ARG A 17 -3.299 -3.338 -3.988 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.615 -2.470 -1.688 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.382 -2.874 -2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.891 -4.321 -1.219 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.543 -2.421 0.248 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.918 -1.472 -0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.034 -2.428 1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.152 -3.851 0.468 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.820 -3.448 2.388 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.806 -5.792 0.457 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.489 -7.084 1.450 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.809 -4.877 3.840 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.620 -6.567 3.361 1.00 0.00 H new ATOM 286 N VAL A 18 -0.610 -4.941 -2.825 1.00 0.00 N ATOM 287 CA VAL A 18 0.177 -6.227 -2.680 1.00 0.00 C ATOM 288 C VAL A 18 1.666 -5.951 -2.966 1.00 0.00 C ATOM 289 O VAL A 18 2.527 -6.268 -2.160 1.00 0.00 O ATOM 290 CB VAL A 18 -0.406 -7.320 -3.604 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.496 -6.795 -5.028 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.469 -8.582 -3.572 1.00 0.00 C ATOM 0 H VAL A 18 -0.380 -4.392 -3.653 1.00 0.00 H new ATOM 0 HA VAL A 18 0.096 -6.600 -1.659 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.403 -7.579 -3.247 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.908 -7.569 -5.676 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.144 -5.919 -5.053 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.499 -6.520 -5.378 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.040 -9.339 -4.229 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.476 -8.336 -3.910 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.513 -8.969 -2.554 1.00 0.00 H new ATOM 302 N GLU A 19 1.948 -5.311 -4.074 1.00 0.00 N ATOM 303 CA GLU A 19 3.359 -4.930 -4.430 1.00 0.00 C ATOM 304 C GLU A 19 3.765 -3.725 -3.577 1.00 0.00 C ATOM 305 O GLU A 19 4.893 -3.621 -3.122 1.00 0.00 O ATOM 306 CB GLU A 19 3.462 -4.581 -5.927 1.00 0.00 C ATOM 307 CG GLU A 19 4.250 -5.675 -6.663 1.00 0.00 C ATOM 308 CD GLU A 19 5.742 -5.581 -6.306 1.00 0.00 C ATOM 309 OE1 GLU A 19 6.421 -4.745 -6.882 1.00 0.00 O ATOM 310 OE2 GLU A 19 6.177 -6.342 -5.458 1.00 0.00 O ATOM 0 H GLU A 19 1.250 -5.030 -4.762 1.00 0.00 H new ATOM 0 HA GLU A 19 4.027 -5.768 -4.234 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.465 -4.486 -6.357 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.956 -3.617 -6.052 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.864 -6.657 -6.391 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.118 -5.567 -7.740 1.00 0.00 H new ATOM 317 N TRP A 20 2.810 -2.853 -3.324 1.00 0.00 N ATOM 318 CA TRP A 20 3.027 -1.654 -2.450 1.00 0.00 C ATOM 319 C TRP A 20 3.407 -2.115 -1.058 1.00 0.00 C ATOM 320 O TRP A 20 4.304 -1.568 -0.437 1.00 0.00 O ATOM 321 CB TRP A 20 1.710 -0.856 -2.329 1.00 0.00 C ATOM 322 CG TRP A 20 1.772 0.163 -1.220 1.00 0.00 C ATOM 323 CD1 TRP A 20 2.603 1.210 -1.173 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.989 0.220 0.003 1.00 0.00 C ATOM 325 NE1 TRP A 20 2.356 1.909 -0.006 1.00 0.00 N ATOM 326 CE2 TRP A 20 1.367 1.349 0.738 1.00 0.00 C ATOM 327 CE3 TRP A 20 -0.005 -0.582 0.523 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.771 1.678 1.953 1.00 0.00 C ATOM 329 CZ3 TRP A 20 -0.619 -0.270 1.749 1.00 0.00 C ATOM 330 CH2 TRP A 20 -0.235 0.866 2.460 1.00 0.00 C ATOM 0 H TRP A 20 1.864 -2.928 -3.699 1.00 0.00 H new ATOM 0 HA TRP A 20 3.812 -1.036 -2.886 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.502 -0.353 -3.273 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.884 -1.543 -2.145 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.341 1.466 -1.919 1.00 0.00 H new ATOM 0 HE1 TRP A 20 2.861 2.752 0.266 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.316 -1.463 -0.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 1.088 2.556 2.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -1.392 -0.914 2.142 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.715 1.112 3.396 1.00 0.00 H new ATOM 341 N LEU A 21 2.676 -3.082 -0.564 1.00 0.00 N ATOM 342 CA LEU A 21 2.928 -3.560 0.826 1.00 0.00 C ATOM 343 C LEU A 21 4.331 -4.159 0.986 1.00 0.00 C ATOM 344 O LEU A 21 4.900 -4.111 2.059 1.00 0.00 O ATOM 345 CB LEU A 21 1.867 -4.563 1.306 1.00 0.00 C ATOM 346 CG LEU A 21 0.707 -3.842 2.040 1.00 0.00 C ATOM 347 CD1 LEU A 21 1.174 -2.549 2.766 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.359 -3.488 1.011 1.00 0.00 C ATOM 0 H LEU A 21 1.922 -3.557 -1.060 1.00 0.00 H new ATOM 0 HA LEU A 21 2.860 -2.674 1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.473 -5.116 0.453 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.327 -5.291 1.974 1.00 0.00 H new ATOM 0 HG LEU A 21 0.316 -4.514 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.323 -2.084 3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.933 -2.801 3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.593 -1.854 2.038 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.187 -2.979 1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.070 -2.832 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.724 -4.399 0.537 1.00 0.00 H new ATOM 360 N ARG A 22 4.896 -4.683 -0.080 1.00 0.00 N ATOM 361 CA ARG A 22 6.286 -5.255 -0.031 1.00 0.00 C ATOM 362 C ARG A 22 7.265 -4.146 0.414 1.00 0.00 C ATOM 363 O ARG A 22 8.093 -4.363 1.279 1.00 0.00 O ATOM 364 CB ARG A 22 6.680 -5.778 -1.421 1.00 0.00 C ATOM 365 CG ARG A 22 7.435 -7.105 -1.288 1.00 0.00 C ATOM 366 CD ARG A 22 7.602 -7.747 -2.671 1.00 0.00 C ATOM 367 NE ARG A 22 6.275 -8.227 -3.171 1.00 0.00 N ATOM 368 CZ ARG A 22 6.022 -9.505 -3.250 1.00 0.00 C ATOM 369 NH1 ARG A 22 5.548 -10.141 -2.205 1.00 0.00 N ATOM 370 NH2 ARG A 22 6.237 -10.141 -4.375 1.00 0.00 N ATOM 0 H ARG A 22 4.447 -4.740 -0.994 1.00 0.00 H new ATOM 0 HA ARG A 22 6.323 -6.082 0.678 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.788 -5.917 -2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.305 -5.044 -1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.412 -6.935 -0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.891 -7.779 -0.627 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.024 -7.024 -3.369 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.302 -8.580 -2.613 1.00 0.00 H new ATOM 0 HE ARG A 22 5.564 -7.551 -3.452 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.378 -9.637 -1.335 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.349 -11.140 -2.263 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.601 -9.637 -5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.041 -11.140 -4.442 1.00 0.00 H new ATOM 384 N LYS A 23 7.135 -2.952 -0.153 1.00 0.00 N ATOM 385 CA LYS A 23 8.014 -1.798 0.242 1.00 0.00 C ATOM 386 C LYS A 23 7.470 -1.126 1.522 1.00 0.00 C ATOM 387 O LYS A 23 8.242 -0.661 2.336 1.00 0.00 O ATOM 388 CB LYS A 23 8.057 -0.762 -0.894 1.00 0.00 C ATOM 389 CG LYS A 23 9.039 -1.218 -1.985 1.00 0.00 C ATOM 390 CD LYS A 23 8.267 -1.816 -3.171 1.00 0.00 C ATOM 391 CE LYS A 23 8.664 -3.284 -3.363 1.00 0.00 C ATOM 392 NZ LYS A 23 7.627 -3.983 -4.177 1.00 0.00 N ATOM 0 H LYS A 23 6.450 -2.734 -0.877 1.00 0.00 H new ATOM 0 HA LYS A 23 9.019 -2.175 0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.061 -0.635 -1.319 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.362 0.208 -0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.640 -0.373 -2.321 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.728 -1.958 -1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.194 -1.740 -2.994 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.481 -1.250 -4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.633 -3.347 -3.859 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.769 -3.772 -2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.827 -5.003 -4.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.689 -3.820 -3.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.641 -3.613 -5.149 1.00 0.00 H new ATOM 406 N LYS A 24 6.149 -1.066 1.699 1.00 0.00 N ATOM 407 CA LYS A 24 5.551 -0.416 2.922 1.00 0.00 C ATOM 408 C LYS A 24 5.942 -1.195 4.196 1.00 0.00 C ATOM 409 O LYS A 24 6.324 -0.591 5.181 1.00 0.00 O ATOM 410 CB LYS A 24 4.012 -0.347 2.779 1.00 0.00 C ATOM 411 CG LYS A 24 3.350 0.294 4.025 1.00 0.00 C ATOM 412 CD LYS A 24 4.026 1.627 4.413 1.00 0.00 C ATOM 413 CE LYS A 24 3.845 2.674 3.302 1.00 0.00 C ATOM 414 NZ LYS A 24 5.164 3.294 2.969 1.00 0.00 N ATOM 0 H LYS A 24 5.466 -1.443 1.042 1.00 0.00 H new ATOM 0 HA LYS A 24 5.943 0.597 3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.754 0.231 1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.615 -1.351 2.632 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.293 0.467 3.826 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.407 -0.400 4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.598 2.000 5.344 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.088 1.462 4.594 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.419 2.206 2.415 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.143 3.443 3.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.012 4.247 2.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.745 3.358 3.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.654 2.709 2.263 1.00 0.00 H new ATOM 428 N LEU A 25 5.873 -2.519 4.177 1.00 0.00 N ATOM 429 CA LEU A 25 6.269 -3.334 5.386 1.00 0.00 C ATOM 430 C LEU A 25 7.762 -3.085 5.704 1.00 0.00 C ATOM 431 O LEU A 25 8.135 -2.956 6.859 1.00 0.00 O ATOM 432 CB LEU A 25 6.029 -4.838 5.119 1.00 0.00 C ATOM 433 CG LEU A 25 4.629 -5.287 5.608 1.00 0.00 C ATOM 434 CD1 LEU A 25 4.429 -4.942 7.091 1.00 0.00 C ATOM 435 CD2 LEU A 25 3.526 -4.613 4.778 1.00 0.00 C ATOM 0 H LEU A 25 5.560 -3.067 3.376 1.00 0.00 H new ATOM 0 HA LEU A 25 5.660 -3.032 6.238 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.124 -5.038 4.052 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.797 -5.425 5.623 1.00 0.00 H new ATOM 0 HG LEU A 25 4.566 -6.368 5.483 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.439 -5.267 7.410 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.187 -5.449 7.688 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.519 -3.865 7.229 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.550 -4.940 5.136 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.605 -3.531 4.879 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.639 -4.889 3.730 1.00 0.00 H new ATOM 447 N GLN A 26 8.603 -2.979 4.676 1.00 0.00 N ATOM 448 CA GLN A 26 10.072 -2.693 4.887 1.00 0.00 C ATOM 449 C GLN A 26 10.251 -1.249 5.389 1.00 0.00 C ATOM 450 O GLN A 26 11.072 -0.976 6.249 1.00 0.00 O ATOM 451 CB GLN A 26 10.844 -2.876 3.566 1.00 0.00 C ATOM 452 CG GLN A 26 10.741 -4.335 3.086 1.00 0.00 C ATOM 453 CD GLN A 26 11.271 -4.459 1.647 1.00 0.00 C ATOM 454 OE1 GLN A 26 10.880 -3.711 0.769 1.00 0.00 O ATOM 455 NE2 GLN A 26 12.146 -5.386 1.359 1.00 0.00 N ATOM 0 H GLN A 26 8.327 -3.080 3.699 1.00 0.00 H new ATOM 0 HA GLN A 26 10.464 -3.389 5.628 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.442 -2.206 2.806 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.890 -2.605 3.708 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.312 -4.985 3.749 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.704 -4.668 3.129 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.479 -6.017 2.088 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.496 -5.479 0.405 1.00 0.00 H new ATOM 464 N ASP A 27 9.457 -0.350 4.857 1.00 0.00 N ATOM 465 CA ASP A 27 9.482 1.103 5.254 1.00 0.00 C ATOM 466 C ASP A 27 9.068 1.241 6.742 1.00 0.00 C ATOM 467 O ASP A 27 9.660 2.012 7.478 1.00 0.00 O ATOM 468 CB ASP A 27 8.505 1.879 4.328 1.00 0.00 C ATOM 469 CG ASP A 27 8.049 3.204 4.956 1.00 0.00 C ATOM 470 OD1 ASP A 27 8.822 4.146 4.941 1.00 0.00 O ATOM 471 OD2 ASP A 27 6.926 3.252 5.434 1.00 0.00 O ATOM 0 H ASP A 27 8.767 -0.568 4.138 1.00 0.00 H new ATOM 0 HA ASP A 27 10.485 1.516 5.144 1.00 0.00 H new ATOM 0 HB2 ASP A 27 8.992 2.079 3.373 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.634 1.258 4.118 1.00 0.00 H new ATOM 476 N VAL A 28 8.069 0.485 7.179 1.00 0.00 N ATOM 477 CA VAL A 28 7.610 0.550 8.614 1.00 0.00 C ATOM 478 C VAL A 28 8.341 -0.538 9.468 1.00 0.00 C ATOM 479 O VAL A 28 7.873 -0.906 10.533 1.00 0.00 O ATOM 480 CB VAL A 28 6.068 0.357 8.666 1.00 0.00 C ATOM 481 CG1 VAL A 28 5.531 0.658 10.073 1.00 0.00 C ATOM 482 CG2 VAL A 28 5.381 1.314 7.678 1.00 0.00 C ATOM 0 H VAL A 28 7.553 -0.175 6.597 1.00 0.00 H new ATOM 0 HA VAL A 28 7.859 1.524 9.034 1.00 0.00 H new ATOM 0 HB VAL A 28 5.854 -0.679 8.402 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.450 0.517 10.088 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.995 -0.017 10.792 1.00 0.00 H new ATOM 0 HG13 VAL A 28 5.766 1.688 10.339 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.301 1.170 7.723 1.00 0.00 H new ATOM 0 HG22 VAL A 28 5.621 2.344 7.942 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.733 1.108 6.667 1.00 0.00 H new ATOM 492 N HIS A 29 9.504 -1.021 9.014 1.00 0.00 N ATOM 493 CA HIS A 29 10.329 -2.055 9.758 1.00 0.00 C ATOM 494 C HIS A 29 9.652 -3.443 9.741 1.00 0.00 C ATOM 495 O HIS A 29 10.185 -4.365 9.150 1.00 0.00 O ATOM 496 CB HIS A 29 10.605 -1.616 11.216 1.00 0.00 C ATOM 497 CG HIS A 29 11.288 -0.270 11.230 1.00 0.00 C ATOM 498 ND1 HIS A 29 12.655 -0.131 11.053 1.00 0.00 N ATOM 499 CD2 HIS A 29 10.799 1.003 11.389 1.00 0.00 C ATOM 500 CE1 HIS A 29 12.939 1.183 11.109 1.00 0.00 C ATOM 501 NE2 HIS A 29 11.843 1.918 11.312 1.00 0.00 N ATOM 0 H HIS A 29 9.921 -0.727 8.131 1.00 0.00 H new ATOM 0 HA HIS A 29 11.282 -2.134 9.235 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.669 -1.564 11.772 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.231 -2.356 11.715 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.761 1.255 11.549 1.00 0.00 H new ATOM 0 HE1 HIS A 29 13.932 1.593 11.003 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.784 2.933 11.393 1.00 0.00 H new ATOM 509 N ASN A 30 8.499 -3.591 10.398 1.00 0.00 N ATOM 510 CA ASN A 30 7.752 -4.903 10.470 1.00 0.00 C ATOM 511 C ASN A 30 8.501 -5.897 11.382 1.00 0.00 C ATOM 512 O ASN A 30 9.607 -6.323 11.082 1.00 0.00 O ATOM 513 CB ASN A 30 7.545 -5.516 9.067 1.00 0.00 C ATOM 514 CG ASN A 30 6.616 -6.739 9.162 1.00 0.00 C ATOM 515 OD1 ASN A 30 5.502 -6.637 9.638 1.00 0.00 O ATOM 516 ND2 ASN A 30 7.030 -7.900 8.733 1.00 0.00 N ATOM 0 H ASN A 30 8.040 -2.830 10.898 1.00 0.00 H new ATOM 0 HA ASN A 30 6.768 -4.702 10.894 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.115 -4.773 8.396 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.505 -5.810 8.644 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.420 -8.715 8.798 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.964 -7.992 8.333 1.00 0.00 H new ATOM 523 N PHE A 31 7.886 -6.271 12.488 1.00 0.00 N ATOM 524 CA PHE A 31 8.521 -7.248 13.445 1.00 0.00 C ATOM 525 C PHE A 31 8.483 -8.696 12.876 1.00 0.00 C ATOM 526 O PHE A 31 9.265 -9.529 13.297 1.00 0.00 O ATOM 527 CB PHE A 31 7.798 -7.176 14.819 1.00 0.00 C ATOM 528 CG PHE A 31 6.512 -7.995 14.825 1.00 0.00 C ATOM 529 CD1 PHE A 31 5.347 -7.491 14.233 1.00 0.00 C ATOM 530 CD2 PHE A 31 6.498 -9.262 15.427 1.00 0.00 C ATOM 531 CE1 PHE A 31 4.174 -8.251 14.240 1.00 0.00 C ATOM 532 CE2 PHE A 31 5.323 -10.020 15.433 1.00 0.00 C ATOM 533 CZ PHE A 31 4.161 -9.515 14.840 1.00 0.00 C ATOM 0 H PHE A 31 6.964 -5.938 12.771 1.00 0.00 H new ATOM 0 HA PHE A 31 9.568 -6.976 13.579 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.465 -7.541 15.600 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.568 -6.137 15.055 1.00 0.00 H new ATOM 0 HD1 PHE A 31 5.355 -6.515 13.771 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.395 -9.652 15.886 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.277 -7.862 13.782 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.313 -10.996 15.896 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.254 -10.101 14.845 1.00 0.00 H new ATOM 543 N VAL A 32 7.564 -8.988 11.944 1.00 0.00 N ATOM 544 CA VAL A 32 7.419 -10.364 11.331 1.00 0.00 C ATOM 545 C VAL A 32 6.774 -11.312 12.362 1.00 0.00 C ATOM 546 O VAL A 32 7.404 -11.730 13.322 1.00 0.00 O ATOM 547 CB VAL A 32 8.777 -10.934 10.838 1.00 0.00 C ATOM 548 CG1 VAL A 32 8.542 -12.254 10.090 1.00 0.00 C ATOM 549 CG2 VAL A 32 9.455 -9.940 9.883 1.00 0.00 C ATOM 0 H VAL A 32 6.898 -8.305 11.582 1.00 0.00 H new ATOM 0 HA VAL A 32 6.778 -10.280 10.453 1.00 0.00 H new ATOM 0 HB VAL A 32 9.418 -11.103 11.703 1.00 0.00 H new ATOM 0 HG11 VAL A 32 9.496 -12.652 9.745 1.00 0.00 H new ATOM 0 HG12 VAL A 32 8.070 -12.973 10.760 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.892 -12.076 9.233 1.00 0.00 H new ATOM 0 HG21 VAL A 32 10.406 -10.351 9.545 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.809 -9.764 9.023 1.00 0.00 H new ATOM 0 HG23 VAL A 32 9.632 -8.998 10.403 1.00 0.00 H new ATOM 559 N ALA A 33 5.511 -11.647 12.158 1.00 0.00 N ATOM 560 CA ALA A 33 4.785 -12.563 13.103 1.00 0.00 C ATOM 561 C ALA A 33 5.167 -14.029 12.823 1.00 0.00 C ATOM 562 O ALA A 33 5.412 -14.410 11.686 1.00 0.00 O ATOM 563 CB ALA A 33 3.271 -12.385 12.930 1.00 0.00 C ATOM 0 H ALA A 33 4.952 -11.320 11.370 1.00 0.00 H new ATOM 0 HA ALA A 33 5.068 -12.313 14.125 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.746 -13.050 13.616 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.999 -11.352 13.146 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.991 -12.627 11.905 1.00 0.00 H new ATOM 569 N LEU A 34 5.216 -14.844 13.860 1.00 0.00 N ATOM 570 CA LEU A 34 5.582 -16.298 13.695 1.00 0.00 C ATOM 571 C LEU A 34 4.778 -17.181 14.679 1.00 0.00 C ATOM 572 O LEU A 34 4.342 -18.240 14.260 1.00 0.00 O ATOM 573 CB LEU A 34 7.101 -16.497 13.915 1.00 0.00 C ATOM 574 CG LEU A 34 7.569 -15.843 15.233 1.00 0.00 C ATOM 575 CD1 LEU A 34 8.272 -16.885 16.106 1.00 0.00 C ATOM 576 CD2 LEU A 34 8.541 -14.699 14.923 1.00 0.00 C ATOM 577 OXT LEU A 34 4.610 -16.787 15.829 1.00 0.00 O ATOM 0 H LEU A 34 5.017 -14.562 14.820 1.00 0.00 H new ATOM 0 HA LEU A 34 5.331 -16.601 12.679 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.331 -17.562 13.934 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.651 -16.067 13.078 1.00 0.00 H new ATOM 0 HG LEU A 34 6.703 -15.450 15.765 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.601 -16.419 17.035 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.580 -17.697 16.332 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.136 -17.282 15.574 1.00 0.00 H new ATOM 0 HD21 LEU A 34 8.870 -14.239 15.855 1.00 0.00 H new ATOM 0 HD22 LEU A 34 9.405 -15.091 14.387 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.040 -13.953 14.307 1.00 0.00 H new TER 589 LEU A 34