USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=5 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 Single : A 4 GLN : amide:sc=-0.00816 X(o=-0.0082,f=-0.0089) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.258 K(o=-0.26,f=-0.91) USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 0.385 (180deg=0.351) USER MOD Single : A 12 HIS : no HD1:sc= -0.0443 X(o=-0.044,f=0.0033) USER MOD Single : A 14 ASN : amide:sc= -2.33 K(o=-2.3,f=-0.5) USER MOD Single : A 15 SER OG : rot 61:sc= 0.0252 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc= 0.567 (180deg=0.455) USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= -0.825 (180deg=-0.826) USER MOD Single : A 27 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.25) USER MOD Single : A 30 HIS : no HE2:sc= 0.7 K(o=0.7,f=-2.3!) USER MOD Single : A 31 ASN : amide:sc= -0.137 X(o=-0.14,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 13.629 5.765 -7.237 1.00 0.00 C HETATM 2 O ACE A 1 13.313 6.918 -7.479 1.00 0.00 O HETATM 3 CH3 ACE A 1 15.030 5.251 -7.585 1.00 0.00 C HETATM 0 H1 ACE A 1 15.530 4.915 -6.677 1.00 0.00 H new HETATM 0 H2 ACE A 1 14.949 4.418 -8.284 1.00 0.00 H new HETATM 0 H3 ACE A 1 15.609 6.053 -8.042 1.00 0.00 H new ATOM 7 N GLU A 2 12.794 4.913 -6.668 1.00 0.00 N ATOM 8 CA GLU A 2 11.396 5.325 -6.289 1.00 0.00 C ATOM 9 C GLU A 2 11.390 5.829 -4.828 1.00 0.00 C ATOM 10 O GLU A 2 10.790 5.228 -3.945 1.00 0.00 O ATOM 11 CB GLU A 2 10.452 4.120 -6.457 1.00 0.00 C ATOM 12 CG GLU A 2 10.240 3.833 -7.954 1.00 0.00 C ATOM 13 CD GLU A 2 9.184 4.781 -8.536 1.00 0.00 C ATOM 14 OE1 GLU A 2 8.049 4.729 -8.092 1.00 0.00 O ATOM 15 OE2 GLU A 2 9.526 5.535 -9.428 1.00 0.00 O ATOM 0 H GLU A 2 13.025 3.944 -6.450 1.00 0.00 H new ATOM 0 HA GLU A 2 11.052 6.132 -6.935 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.874 3.244 -5.965 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.495 4.325 -5.977 1.00 0.00 H new ATOM 0 HG2 GLU A 2 11.181 3.953 -8.491 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.925 2.799 -8.091 1.00 0.00 H new ATOM 22 N ILE A 3 12.073 6.935 -4.572 1.00 0.00 N ATOM 23 CA ILE A 3 12.145 7.505 -3.183 1.00 0.00 C ATOM 24 C ILE A 3 11.811 9.010 -3.235 1.00 0.00 C ATOM 25 O ILE A 3 10.734 9.390 -2.815 1.00 0.00 O ATOM 26 CB ILE A 3 13.564 7.273 -2.595 1.00 0.00 C ATOM 27 CG1 ILE A 3 13.898 5.768 -2.584 1.00 0.00 C ATOM 28 CG2 ILE A 3 13.634 7.803 -1.155 1.00 0.00 C ATOM 29 CD1 ILE A 3 15.396 5.570 -2.831 1.00 0.00 C ATOM 0 H ILE A 3 12.585 7.467 -5.276 1.00 0.00 H new ATOM 0 HA ILE A 3 11.422 7.007 -2.537 1.00 0.00 H new ATOM 0 HB ILE A 3 14.282 7.804 -3.219 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.617 5.330 -1.626 1.00 0.00 H new ATOM 0 HG13 ILE A 3 13.322 5.252 -3.352 1.00 0.00 H new ATOM 0 HG21 ILE A 3 14.633 7.635 -0.754 1.00 0.00 H new ATOM 0 HG22 ILE A 3 13.416 8.871 -1.149 1.00 0.00 H new ATOM 0 HG23 ILE A 3 12.903 7.280 -0.539 1.00 0.00 H new ATOM 0 HD11 ILE A 3 15.629 4.505 -2.823 1.00 0.00 H new ATOM 0 HD12 ILE A 3 15.664 5.992 -3.799 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.963 6.071 -2.047 1.00 0.00 H new ATOM 41 N GLN A 4 12.723 9.868 -3.727 1.00 0.00 N ATOM 42 CA GLN A 4 12.464 11.366 -3.772 1.00 0.00 C ATOM 43 C GLN A 4 12.046 11.827 -2.357 1.00 0.00 C ATOM 44 O GLN A 4 11.027 12.471 -2.174 1.00 0.00 O ATOM 45 CB GLN A 4 11.355 11.672 -4.805 1.00 0.00 C ATOM 46 CG GLN A 4 11.950 11.714 -6.219 1.00 0.00 C ATOM 47 CD GLN A 4 12.530 13.108 -6.498 1.00 0.00 C ATOM 48 OE1 GLN A 4 13.718 13.318 -6.363 1.00 0.00 O ATOM 49 NE2 GLN A 4 11.739 14.077 -6.877 1.00 0.00 N ATOM 0 H GLN A 4 13.631 9.585 -4.096 1.00 0.00 H new ATOM 0 HA GLN A 4 13.362 11.903 -4.076 1.00 0.00 H new ATOM 0 HB2 GLN A 4 10.577 10.910 -4.752 1.00 0.00 H new ATOM 0 HB3 GLN A 4 10.883 12.627 -4.572 1.00 0.00 H new ATOM 0 HG2 GLN A 4 12.730 10.959 -6.318 1.00 0.00 H new ATOM 0 HG3 GLN A 4 11.181 11.476 -6.954 1.00 0.00 H new ATOM 0 HE21 GLN A 4 10.740 13.905 -6.992 1.00 0.00 H new ATOM 0 HE22 GLN A 4 12.121 15.005 -7.058 1.00 0.00 H new ATOM 58 N LEU A 5 12.813 11.414 -1.346 1.00 0.00 N ATOM 59 CA LEU A 5 12.470 11.702 0.090 1.00 0.00 C ATOM 60 C LEU A 5 11.055 11.139 0.345 1.00 0.00 C ATOM 61 O LEU A 5 10.130 11.833 0.740 1.00 0.00 O ATOM 62 CB LEU A 5 12.538 13.197 0.395 1.00 0.00 C ATOM 63 CG LEU A 5 13.025 13.425 1.837 1.00 0.00 C ATOM 64 CD1 LEU A 5 12.406 12.431 2.840 1.00 0.00 C ATOM 65 CD2 LEU A 5 14.554 13.325 1.892 1.00 0.00 C ATOM 0 H LEU A 5 13.674 10.881 -1.471 1.00 0.00 H new ATOM 0 HA LEU A 5 13.193 11.227 0.753 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.213 13.688 -0.306 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.555 13.648 0.260 1.00 0.00 H new ATOM 0 HG LEU A 5 12.700 14.424 2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.786 12.639 3.840 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.321 12.537 2.834 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.673 11.413 2.555 1.00 0.00 H new ATOM 0 HD21 LEU A 5 14.893 13.487 2.915 1.00 0.00 H new ATOM 0 HD22 LEU A 5 14.866 12.335 1.559 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.992 14.081 1.241 1.00 0.00 H new ATOM 77 N MET A 6 10.931 9.863 0.050 1.00 0.00 N ATOM 78 CA MET A 6 9.645 9.073 0.147 1.00 0.00 C ATOM 79 C MET A 6 8.416 9.921 -0.292 1.00 0.00 C ATOM 80 O MET A 6 7.395 9.971 0.379 1.00 0.00 O ATOM 81 CB MET A 6 9.490 8.476 1.559 1.00 0.00 C ATOM 82 CG MET A 6 9.420 9.571 2.635 1.00 0.00 C ATOM 83 SD MET A 6 8.863 8.846 4.196 1.00 0.00 S ATOM 84 CE MET A 6 9.224 10.273 5.248 1.00 0.00 C ATOM 0 H MET A 6 11.718 9.301 -0.275 1.00 0.00 H new ATOM 0 HA MET A 6 9.694 8.239 -0.553 1.00 0.00 H new ATOM 0 HB2 MET A 6 8.586 7.868 1.600 1.00 0.00 H new ATOM 0 HB3 MET A 6 10.330 7.814 1.768 1.00 0.00 H new ATOM 0 HG2 MET A 6 10.399 10.032 2.764 1.00 0.00 H new ATOM 0 HG3 MET A 6 8.735 10.360 2.323 1.00 0.00 H new ATOM 0 HE1 MET A 6 8.952 10.044 6.278 1.00 0.00 H new ATOM 0 HE2 MET A 6 10.288 10.503 5.196 1.00 0.00 H new ATOM 0 HE3 MET A 6 8.650 11.133 4.904 1.00 0.00 H new ATOM 94 N HIS A 7 8.530 10.577 -1.438 1.00 0.00 N ATOM 95 CA HIS A 7 7.419 11.424 -1.976 1.00 0.00 C ATOM 96 C HIS A 7 6.625 10.600 -3.005 1.00 0.00 C ATOM 97 O HIS A 7 7.040 10.466 -4.149 1.00 0.00 O ATOM 98 CB HIS A 7 8.019 12.677 -2.642 1.00 0.00 C ATOM 99 CG HIS A 7 6.964 13.741 -2.768 1.00 0.00 C ATOM 100 ND1 HIS A 7 6.767 14.705 -1.792 1.00 0.00 N ATOM 101 CD2 HIS A 7 6.039 14.002 -3.746 1.00 0.00 C ATOM 102 CE1 HIS A 7 5.757 15.494 -2.203 1.00 0.00 C ATOM 103 NE2 HIS A 7 5.276 15.109 -3.387 1.00 0.00 N ATOM 0 H HIS A 7 9.364 10.554 -2.025 1.00 0.00 H new ATOM 0 HA HIS A 7 6.752 11.736 -1.172 1.00 0.00 H new ATOM 0 HB2 HIS A 7 8.855 13.049 -2.050 1.00 0.00 H new ATOM 0 HB3 HIS A 7 8.413 12.424 -3.626 1.00 0.00 H new ATOM 0 HD2 HIS A 7 5.921 13.434 -4.657 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.381 16.337 -1.642 1.00 0.00 H new ATOM 0 HE2 HIS A 7 4.514 15.534 -3.915 1.00 0.00 H new ATOM 111 N ASN A 8 5.494 10.032 -2.593 1.00 0.00 N ATOM 112 CA ASN A 8 4.649 9.185 -3.517 1.00 0.00 C ATOM 113 C ASN A 8 5.521 8.030 -4.077 1.00 0.00 C ATOM 114 O ASN A 8 6.334 7.496 -3.335 1.00 0.00 O ATOM 115 CB ASN A 8 4.067 10.090 -4.631 1.00 0.00 C ATOM 116 CG ASN A 8 2.719 9.539 -5.122 1.00 0.00 C ATOM 117 OD1 ASN A 8 2.576 9.223 -6.284 1.00 0.00 O ATOM 118 ND2 ASN A 8 1.718 9.412 -4.290 1.00 0.00 N ATOM 0 H ASN A 8 5.122 10.123 -1.647 1.00 0.00 H new ATOM 0 HA ASN A 8 3.809 8.734 -2.989 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.936 11.104 -4.253 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.768 10.148 -5.464 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.824 9.049 -4.620 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.832 9.676 -3.311 1.00 0.00 H new ATOM 125 N LEU A 9 5.349 7.614 -5.343 1.00 0.00 N ATOM 126 CA LEU A 9 6.159 6.479 -5.919 1.00 0.00 C ATOM 127 C LEU A 9 5.761 5.182 -5.195 1.00 0.00 C ATOM 128 O LEU A 9 4.956 5.212 -4.266 1.00 0.00 O ATOM 129 CB LEU A 9 7.678 6.759 -5.745 1.00 0.00 C ATOM 130 CG LEU A 9 8.051 8.124 -6.355 1.00 0.00 C ATOM 131 CD1 LEU A 9 9.408 8.575 -5.808 1.00 0.00 C ATOM 132 CD2 LEU A 9 8.130 8.016 -7.883 1.00 0.00 C ATOM 0 H LEU A 9 4.676 8.024 -5.991 1.00 0.00 H new ATOM 0 HA LEU A 9 5.958 6.381 -6.986 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.937 6.745 -4.686 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.256 5.970 -6.225 1.00 0.00 H new ATOM 0 HG LEU A 9 7.285 8.852 -6.088 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.672 9.541 -6.240 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.351 8.666 -4.723 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.169 7.840 -6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.394 8.986 -8.303 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.889 7.283 -8.157 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.163 7.702 -8.276 1.00 0.00 H new ATOM 144 N GLY A 10 6.298 4.045 -5.583 1.00 0.00 N ATOM 145 CA GLY A 10 5.944 2.794 -4.876 1.00 0.00 C ATOM 146 C GLY A 10 6.701 2.791 -3.548 1.00 0.00 C ATOM 147 O GLY A 10 7.826 2.330 -3.492 1.00 0.00 O ATOM 0 H GLY A 10 6.959 3.941 -6.353 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.869 2.740 -4.705 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.215 1.925 -5.475 1.00 0.00 H new ATOM 151 N LYS A 11 6.094 3.359 -2.503 1.00 0.00 N ATOM 152 CA LYS A 11 6.743 3.463 -1.133 1.00 0.00 C ATOM 153 C LYS A 11 7.517 2.180 -0.770 1.00 0.00 C ATOM 154 O LYS A 11 8.621 2.253 -0.258 1.00 0.00 O ATOM 155 CB LYS A 11 5.664 3.717 -0.066 1.00 0.00 C ATOM 156 CG LYS A 11 5.011 5.094 -0.287 1.00 0.00 C ATOM 157 CD LYS A 11 5.091 5.930 0.999 1.00 0.00 C ATOM 158 CE LYS A 11 5.966 7.166 0.761 1.00 0.00 C ATOM 159 NZ LYS A 11 6.026 7.988 2.008 1.00 0.00 N ATOM 0 H LYS A 11 5.158 3.761 -2.548 1.00 0.00 H new ATOM 0 HA LYS A 11 7.449 4.293 -1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.906 2.935 -0.112 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.108 3.672 0.928 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.513 5.617 -1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.970 4.968 -0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.091 6.235 1.308 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.506 5.330 1.809 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.970 6.861 0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.559 7.759 -0.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.520 8.882 1.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.060 8.191 2.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.540 7.464 2.745 1.00 0.00 H new ATOM 173 N HIS A 12 6.948 1.014 -1.043 1.00 0.00 N ATOM 174 CA HIS A 12 7.650 -0.281 -0.731 1.00 0.00 C ATOM 175 C HIS A 12 7.784 -1.133 -2.012 1.00 0.00 C ATOM 176 O HIS A 12 7.645 -2.349 -1.973 1.00 0.00 O ATOM 177 CB HIS A 12 6.881 -1.076 0.367 1.00 0.00 C ATOM 178 CG HIS A 12 6.146 -0.150 1.311 1.00 0.00 C ATOM 179 ND1 HIS A 12 6.807 0.682 2.201 1.00 0.00 N ATOM 180 CD2 HIS A 12 4.809 0.102 1.483 1.00 0.00 C ATOM 181 CE1 HIS A 12 5.873 1.390 2.861 1.00 0.00 C ATOM 182 NE2 HIS A 12 4.638 1.075 2.463 1.00 0.00 N ATOM 0 H HIS A 12 6.027 0.909 -1.469 1.00 0.00 H new ATOM 0 HA HIS A 12 8.646 -0.051 -0.352 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.171 -1.755 -0.105 1.00 0.00 H new ATOM 0 HB3 HIS A 12 7.583 -1.690 0.931 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.010 -0.381 0.940 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.095 2.124 3.621 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.759 1.464 2.804 1.00 0.00 H new ATOM 190 N LEU A 13 8.044 -0.500 -3.155 1.00 0.00 N ATOM 191 CA LEU A 13 8.160 -1.260 -4.448 1.00 0.00 C ATOM 192 C LEU A 13 8.666 -0.327 -5.602 1.00 0.00 C ATOM 193 O LEU A 13 9.777 0.168 -5.531 1.00 0.00 O ATOM 194 CB LEU A 13 6.780 -1.895 -4.770 1.00 0.00 C ATOM 195 CG LEU A 13 5.682 -0.816 -4.706 1.00 0.00 C ATOM 196 CD1 LEU A 13 4.637 -1.088 -5.758 1.00 0.00 C ATOM 197 CD2 LEU A 13 5.021 -0.798 -3.332 1.00 0.00 C ATOM 0 H LEU A 13 8.179 0.508 -3.237 1.00 0.00 H new ATOM 0 HA LEU A 13 8.899 -2.055 -4.352 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.800 -2.348 -5.761 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.561 -2.692 -4.059 1.00 0.00 H new ATOM 0 HG LEU A 13 6.144 0.154 -4.887 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.863 -0.322 -5.708 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.101 -1.072 -6.744 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.191 -2.067 -5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.249 -0.029 -3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.570 -1.770 -3.132 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.770 -0.582 -2.571 1.00 0.00 H new ATOM 209 N ASN A 14 7.890 -0.130 -6.680 1.00 0.00 N ATOM 210 CA ASN A 14 8.346 0.701 -7.849 1.00 0.00 C ATOM 211 C ASN A 14 7.168 1.582 -8.351 1.00 0.00 C ATOM 212 O ASN A 14 6.131 1.642 -7.718 1.00 0.00 O ATOM 213 CB ASN A 14 8.838 -0.238 -8.987 1.00 0.00 C ATOM 214 CG ASN A 14 9.532 -1.497 -8.409 1.00 0.00 C ATOM 215 OD1 ASN A 14 10.734 -1.637 -8.503 1.00 0.00 O ATOM 216 ND2 ASN A 14 8.811 -2.422 -7.808 1.00 0.00 N ATOM 0 H ASN A 14 6.954 -0.521 -6.784 1.00 0.00 H new ATOM 0 HA ASN A 14 9.166 1.350 -7.543 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.993 -0.537 -9.607 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.532 0.300 -9.632 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.263 -3.252 -7.424 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.801 -2.308 -7.727 1.00 0.00 H new ATOM 223 N SER A 15 7.330 2.284 -9.467 1.00 0.00 N ATOM 224 CA SER A 15 6.233 3.194 -9.986 1.00 0.00 C ATOM 225 C SER A 15 5.092 2.405 -10.633 1.00 0.00 C ATOM 226 O SER A 15 3.964 2.523 -10.198 1.00 0.00 O ATOM 227 CB SER A 15 6.815 4.186 -11.002 1.00 0.00 C ATOM 228 OG SER A 15 6.429 5.507 -10.640 1.00 0.00 O ATOM 0 H SER A 15 8.174 2.265 -10.039 1.00 0.00 H new ATOM 0 HA SER A 15 5.823 3.733 -9.132 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.902 4.105 -11.025 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.456 3.951 -12.004 1.00 0.00 H new ATOM 0 HG SER A 15 6.784 5.720 -9.751 1.00 0.00 H new ATOM 234 N MET A 16 5.360 1.606 -11.656 1.00 0.00 N ATOM 235 CA MET A 16 4.253 0.815 -12.313 1.00 0.00 C ATOM 236 C MET A 16 3.763 -0.340 -11.397 1.00 0.00 C ATOM 237 O MET A 16 2.776 -0.988 -11.709 1.00 0.00 O ATOM 238 CB MET A 16 4.734 0.263 -13.664 1.00 0.00 C ATOM 239 CG MET A 16 3.535 0.039 -14.591 1.00 0.00 C ATOM 240 SD MET A 16 4.041 0.295 -16.312 1.00 0.00 S ATOM 241 CE MET A 16 3.307 -1.211 -16.997 1.00 0.00 C ATOM 0 H MET A 16 6.287 1.470 -12.059 1.00 0.00 H new ATOM 0 HA MET A 16 3.409 1.484 -12.481 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.435 0.960 -14.123 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.269 -0.675 -13.514 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.147 -0.971 -14.462 1.00 0.00 H new ATOM 0 HG3 MET A 16 2.729 0.726 -14.332 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.503 -1.256 -18.068 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.745 -2.083 -16.511 1.00 0.00 H new ATOM 0 HE3 MET A 16 2.231 -1.202 -16.825 1.00 0.00 H new ATOM 251 N GLU A 17 4.381 -0.557 -10.246 1.00 0.00 N ATOM 252 CA GLU A 17 3.861 -1.580 -9.290 1.00 0.00 C ATOM 253 C GLU A 17 2.985 -0.810 -8.276 1.00 0.00 C ATOM 254 O GLU A 17 2.028 -1.342 -7.766 1.00 0.00 O ATOM 255 CB GLU A 17 5.000 -2.322 -8.567 1.00 0.00 C ATOM 256 CG GLU A 17 6.160 -2.673 -9.507 1.00 0.00 C ATOM 257 CD GLU A 17 5.677 -3.213 -10.868 1.00 0.00 C ATOM 258 OE1 GLU A 17 5.032 -4.248 -10.886 1.00 0.00 O ATOM 259 OE2 GLU A 17 5.974 -2.579 -11.869 1.00 0.00 O ATOM 0 H GLU A 17 5.220 -0.066 -9.938 1.00 0.00 H new ATOM 0 HA GLU A 17 3.293 -2.345 -9.820 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.372 -1.703 -7.751 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.608 -3.236 -8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.773 -1.786 -9.669 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.797 -3.418 -9.030 1.00 0.00 H new ATOM 266 N ARG A 18 3.303 0.476 -8.033 1.00 0.00 N ATOM 267 CA ARG A 18 2.516 1.369 -7.113 1.00 0.00 C ATOM 268 C ARG A 18 1.113 1.573 -7.669 1.00 0.00 C ATOM 269 O ARG A 18 0.150 1.681 -6.950 1.00 0.00 O ATOM 270 CB ARG A 18 3.238 2.741 -7.036 1.00 0.00 C ATOM 271 CG ARG A 18 2.577 3.863 -7.872 1.00 0.00 C ATOM 272 CD ARG A 18 3.539 5.046 -7.995 1.00 0.00 C ATOM 273 NE ARG A 18 2.981 6.307 -7.370 1.00 0.00 N ATOM 274 CZ ARG A 18 2.025 6.279 -6.463 1.00 0.00 C ATOM 275 NH1 ARG A 18 2.318 6.080 -5.201 1.00 0.00 N ATOM 276 NH2 ARG A 18 0.778 6.454 -6.828 1.00 0.00 N ATOM 0 H ARG A 18 4.106 0.939 -8.459 1.00 0.00 H new ATOM 0 HA ARG A 18 2.445 0.916 -6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.278 3.058 -5.994 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.268 2.615 -7.371 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.318 3.488 -8.862 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.649 4.184 -7.399 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.485 4.794 -7.516 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.754 5.229 -9.048 1.00 0.00 H new ATOM 0 HE ARG A 18 3.358 7.209 -7.661 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.289 5.946 -4.918 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.575 6.059 -4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.551 6.611 -7.810 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.035 6.433 -6.130 1.00 0.00 H new ATOM 290 N VAL A 19 1.056 1.689 -8.959 1.00 0.00 N ATOM 291 CA VAL A 19 -0.207 1.946 -9.691 1.00 0.00 C ATOM 292 C VAL A 19 -1.169 0.737 -9.483 1.00 0.00 C ATOM 293 O VAL A 19 -2.312 0.917 -9.103 1.00 0.00 O ATOM 294 CB VAL A 19 0.130 2.235 -11.189 1.00 0.00 C ATOM 295 CG1 VAL A 19 1.277 1.374 -11.629 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.090 2.018 -12.101 1.00 0.00 C ATOM 0 H VAL A 19 1.874 1.612 -9.564 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.726 2.825 -9.309 1.00 0.00 H new ATOM 0 HB VAL A 19 0.414 3.284 -11.274 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.507 1.580 -12.674 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.151 1.591 -11.015 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.007 0.324 -11.517 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.814 2.229 -13.134 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.426 0.984 -12.019 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.895 2.686 -11.797 1.00 0.00 H new ATOM 306 N GLU A 20 -0.674 -0.487 -9.648 1.00 0.00 N ATOM 307 CA GLU A 20 -1.505 -1.722 -9.378 1.00 0.00 C ATOM 308 C GLU A 20 -1.628 -1.895 -7.845 1.00 0.00 C ATOM 309 O GLU A 20 -2.641 -2.353 -7.343 1.00 0.00 O ATOM 310 CB GLU A 20 -0.808 -2.950 -9.984 1.00 0.00 C ATOM 311 CG GLU A 20 -1.066 -3.001 -11.498 1.00 0.00 C ATOM 312 CD GLU A 20 -2.404 -3.697 -11.782 1.00 0.00 C ATOM 313 OE1 GLU A 20 -3.424 -3.028 -11.732 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.385 -4.889 -12.044 1.00 0.00 O ATOM 0 H GLU A 20 0.278 -0.679 -9.961 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.494 -1.621 -9.825 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.264 -2.904 -9.790 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.179 -3.860 -9.512 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.079 -1.991 -11.907 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.256 -3.536 -11.995 1.00 0.00 H new ATOM 321 N TRP A 21 -0.600 -1.473 -7.114 1.00 0.00 N ATOM 322 CA TRP A 21 -0.585 -1.513 -5.618 1.00 0.00 C ATOM 323 C TRP A 21 -1.685 -0.610 -5.090 1.00 0.00 C ATOM 324 O TRP A 21 -2.305 -0.920 -4.104 1.00 0.00 O ATOM 325 CB TRP A 21 0.756 -0.931 -5.143 1.00 0.00 C ATOM 326 CG TRP A 21 0.881 -0.877 -3.652 1.00 0.00 C ATOM 327 CD1 TRP A 21 0.407 -1.796 -2.787 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.521 0.154 -2.846 1.00 0.00 C ATOM 329 NE1 TRP A 21 0.736 -1.411 -1.504 1.00 0.00 N ATOM 330 CE2 TRP A 21 1.417 -0.214 -1.487 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.183 1.360 -3.160 1.00 0.00 C ATOM 332 CZ2 TRP A 21 1.946 0.578 -0.473 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.714 2.161 -2.137 1.00 0.00 C ATOM 334 CH2 TRP A 21 2.595 1.770 -0.797 1.00 0.00 C ATOM 0 H TRP A 21 0.254 -1.091 -7.521 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.726 -2.536 -5.268 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.570 -1.533 -5.548 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.872 0.075 -5.547 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.141 -2.688 -3.055 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.503 -1.948 -0.669 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.281 1.668 -4.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.855 0.272 0.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.217 3.084 -2.384 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.006 2.391 -0.015 1.00 0.00 H new ATOM 345 N LEU A 22 -1.891 0.526 -5.736 1.00 0.00 N ATOM 346 CA LEU A 22 -2.912 1.487 -5.273 1.00 0.00 C ATOM 347 C LEU A 22 -4.314 0.846 -5.343 1.00 0.00 C ATOM 348 O LEU A 22 -5.142 1.060 -4.472 1.00 0.00 O ATOM 349 CB LEU A 22 -2.789 2.821 -6.085 1.00 0.00 C ATOM 350 CG LEU A 22 -3.878 2.979 -7.172 1.00 0.00 C ATOM 351 CD1 LEU A 22 -5.114 3.674 -6.585 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.325 3.834 -8.317 1.00 0.00 C ATOM 0 H LEU A 22 -1.380 0.814 -6.571 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.747 1.743 -4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.848 3.664 -5.396 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.807 2.862 -6.556 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.160 1.992 -7.539 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.874 3.780 -7.359 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.512 3.077 -5.765 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.835 4.660 -6.213 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.088 3.949 -9.087 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.044 4.815 -7.935 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.449 3.347 -8.745 1.00 0.00 H new ATOM 364 N ARG A 23 -4.547 0.024 -6.347 1.00 0.00 N ATOM 365 CA ARG A 23 -5.846 -0.700 -6.484 1.00 0.00 C ATOM 366 C ARG A 23 -5.950 -1.736 -5.326 1.00 0.00 C ATOM 367 O ARG A 23 -7.014 -1.924 -4.759 1.00 0.00 O ATOM 368 CB ARG A 23 -5.853 -1.345 -7.891 1.00 0.00 C ATOM 369 CG ARG A 23 -6.571 -2.707 -7.933 1.00 0.00 C ATOM 370 CD ARG A 23 -5.534 -3.834 -7.825 1.00 0.00 C ATOM 371 NE ARG A 23 -4.848 -4.032 -9.139 1.00 0.00 N ATOM 372 CZ ARG A 23 -4.149 -5.114 -9.357 1.00 0.00 C ATOM 373 NH1 ARG A 23 -2.999 -5.280 -8.752 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.599 -6.024 -10.183 1.00 0.00 N ATOM 0 H ARG A 23 -3.874 -0.175 -7.088 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.717 -0.049 -6.404 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.337 -0.665 -8.592 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.825 -1.473 -8.229 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.288 -2.778 -7.115 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.135 -2.805 -8.861 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.800 -3.591 -7.056 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.022 -4.759 -7.518 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.926 -3.321 -9.866 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.651 -4.565 -8.113 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.451 -6.124 -8.920 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.493 -5.887 -10.654 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.056 -6.870 -10.355 1.00 0.00 H new ATOM 388 N LYS A 24 -4.839 -2.369 -4.959 1.00 0.00 N ATOM 389 CA LYS A 24 -4.836 -3.355 -3.824 1.00 0.00 C ATOM 390 C LYS A 24 -4.649 -2.635 -2.457 1.00 0.00 C ATOM 391 O LYS A 24 -4.835 -3.251 -1.426 1.00 0.00 O ATOM 392 CB LYS A 24 -3.687 -4.359 -4.034 1.00 0.00 C ATOM 393 CG LYS A 24 -3.990 -5.673 -3.292 1.00 0.00 C ATOM 394 CD LYS A 24 -2.969 -5.890 -2.162 1.00 0.00 C ATOM 395 CE LYS A 24 -3.704 -6.172 -0.845 1.00 0.00 C ATOM 396 NZ LYS A 24 -2.781 -6.833 0.127 1.00 0.00 N ATOM 0 H LYS A 24 -3.932 -2.237 -5.407 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.795 -3.873 -3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.555 -4.555 -5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.752 -3.934 -3.670 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.999 -5.643 -2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.955 -6.510 -3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.312 -6.724 -2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.338 -5.008 -2.055 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.082 -5.240 -0.424 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.567 -6.811 -1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.333 -7.231 0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.260 -7.595 -0.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.107 -6.133 0.497 1.00 0.00 H new ATOM 410 N LYS A 25 -4.281 -1.347 -2.439 1.00 0.00 N ATOM 411 CA LYS A 25 -4.074 -0.588 -1.147 1.00 0.00 C ATOM 412 C LYS A 25 -5.342 -0.640 -0.278 1.00 0.00 C ATOM 413 O LYS A 25 -5.243 -0.737 0.935 1.00 0.00 O ATOM 414 CB LYS A 25 -3.697 0.874 -1.446 1.00 0.00 C ATOM 415 CG LYS A 25 -2.167 0.998 -1.597 1.00 0.00 C ATOM 416 CD LYS A 25 -1.559 1.621 -0.332 1.00 0.00 C ATOM 417 CE LYS A 25 -1.219 0.525 0.691 1.00 0.00 C ATOM 418 NZ LYS A 25 -2.263 0.483 1.759 1.00 0.00 N ATOM 0 H LYS A 25 -4.116 -0.794 -3.280 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.259 -1.059 -0.597 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.190 1.207 -2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.046 1.521 -0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.731 0.015 -1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.928 1.613 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.659 2.179 -0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.261 2.331 0.105 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.157 -0.443 0.193 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.242 0.719 1.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.017 -0.249 2.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.314 1.408 2.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.186 0.260 1.334 1.00 0.00 H new ATOM 432 N LEU A 26 -6.526 -0.622 -0.889 1.00 0.00 N ATOM 433 CA LEU A 26 -7.806 -0.728 -0.100 1.00 0.00 C ATOM 434 C LEU A 26 -7.811 -2.074 0.667 1.00 0.00 C ATOM 435 O LEU A 26 -8.235 -2.130 1.804 1.00 0.00 O ATOM 436 CB LEU A 26 -9.018 -0.665 -1.049 1.00 0.00 C ATOM 437 CG LEU A 26 -10.315 -0.499 -0.238 1.00 0.00 C ATOM 438 CD1 LEU A 26 -10.560 0.985 0.055 1.00 0.00 C ATOM 439 CD2 LEU A 26 -11.493 -1.062 -1.038 1.00 0.00 C ATOM 0 H LEU A 26 -6.652 -0.538 -1.898 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.871 0.101 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.904 0.168 -1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -9.068 -1.574 -1.648 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.220 -1.040 0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.480 1.095 0.629 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.724 1.386 0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.651 1.531 -0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.412 -0.945 -0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.583 -0.523 -1.981 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.324 -2.120 -1.239 1.00 0.00 H new ATOM 451 N GLN A 27 -7.306 -3.140 0.054 1.00 0.00 N ATOM 452 CA GLN A 27 -7.235 -4.476 0.740 1.00 0.00 C ATOM 453 C GLN A 27 -6.004 -4.525 1.676 1.00 0.00 C ATOM 454 O GLN A 27 -6.053 -5.188 2.700 1.00 0.00 O ATOM 455 CB GLN A 27 -7.142 -5.606 -0.303 1.00 0.00 C ATOM 456 CG GLN A 27 -8.457 -5.709 -1.098 1.00 0.00 C ATOM 457 CD GLN A 27 -9.620 -6.079 -0.165 1.00 0.00 C ATOM 458 OE1 GLN A 27 -9.804 -7.231 0.168 1.00 0.00 O ATOM 459 NE2 GLN A 27 -10.416 -5.140 0.280 1.00 0.00 N ATOM 0 H GLN A 27 -6.940 -3.132 -0.898 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.140 -4.614 1.331 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.312 -5.415 -0.983 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.935 -6.553 0.195 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.666 -4.760 -1.591 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.358 -6.460 -1.881 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.265 -4.170 0.003 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.187 -5.378 0.904 1.00 0.00 H new ATOM 468 N ASP A 28 -4.920 -3.800 1.356 1.00 0.00 N ATOM 469 CA ASP A 28 -3.707 -3.763 2.258 1.00 0.00 C ATOM 470 C ASP A 28 -4.182 -3.242 3.628 1.00 0.00 C ATOM 471 O ASP A 28 -3.990 -3.885 4.644 1.00 0.00 O ATOM 472 CB ASP A 28 -2.638 -2.808 1.683 1.00 0.00 C ATOM 473 CG ASP A 28 -1.857 -3.481 0.546 1.00 0.00 C ATOM 474 OD1 ASP A 28 -1.137 -4.427 0.818 1.00 0.00 O ATOM 475 OD2 ASP A 28 -1.977 -3.026 -0.578 1.00 0.00 O ATOM 0 H ASP A 28 -4.836 -3.238 0.509 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.262 -4.754 2.343 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.116 -1.901 1.314 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -1.950 -2.507 2.473 1.00 0.00 H new ATOM 480 N VAL A 29 -4.885 -2.116 3.624 1.00 0.00 N ATOM 481 CA VAL A 29 -5.489 -1.558 4.885 1.00 0.00 C ATOM 482 C VAL A 29 -6.840 -2.295 5.084 1.00 0.00 C ATOM 483 O VAL A 29 -7.264 -3.025 4.203 1.00 0.00 O ATOM 484 CB VAL A 29 -5.727 -0.030 4.731 1.00 0.00 C ATOM 485 CG1 VAL A 29 -6.038 0.604 6.093 1.00 0.00 C ATOM 486 CG2 VAL A 29 -4.478 0.651 4.150 1.00 0.00 C ATOM 0 H VAL A 29 -5.064 -1.559 2.788 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.830 -1.704 5.741 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.572 0.110 4.057 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.202 1.674 5.967 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.934 0.146 6.511 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.199 0.443 6.770 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.661 1.721 4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.632 0.489 4.818 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.254 0.227 3.171 1.00 0.00 H new ATOM 496 N HIS A 30 -7.510 -2.132 6.222 1.00 0.00 N ATOM 497 CA HIS A 30 -8.840 -2.829 6.493 1.00 0.00 C ATOM 498 C HIS A 30 -8.605 -4.314 6.838 1.00 0.00 C ATOM 499 O HIS A 30 -9.005 -4.766 7.898 1.00 0.00 O ATOM 500 CB HIS A 30 -9.814 -2.718 5.287 1.00 0.00 C ATOM 501 CG HIS A 30 -10.076 -1.270 4.961 1.00 0.00 C ATOM 502 ND1 HIS A 30 -9.412 -0.613 3.936 1.00 0.00 N ATOM 503 CD2 HIS A 30 -10.919 -0.340 5.516 1.00 0.00 C ATOM 504 CE1 HIS A 30 -9.862 0.653 3.907 1.00 0.00 C ATOM 505 NE2 HIS A 30 -10.781 0.873 4.850 1.00 0.00 N ATOM 0 H HIS A 30 -7.188 -1.538 6.986 1.00 0.00 H new ATOM 0 HA HIS A 30 -9.302 -2.324 7.341 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.389 -3.222 4.419 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -10.752 -3.221 5.520 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -8.710 -1.017 3.317 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -11.588 -0.522 6.344 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -9.522 1.401 3.206 1.00 0.00 H new ATOM 513 N ASN A 31 -7.953 -5.069 5.963 1.00 0.00 N ATOM 514 CA ASN A 31 -7.678 -6.516 6.240 1.00 0.00 C ATOM 515 C ASN A 31 -6.352 -6.626 7.008 1.00 0.00 C ATOM 516 O ASN A 31 -6.385 -6.886 8.188 1.00 0.00 O ATOM 517 CB ASN A 31 -7.614 -7.312 4.919 1.00 0.00 C ATOM 518 CG ASN A 31 -8.936 -7.170 4.152 1.00 0.00 C ATOM 519 OD1 ASN A 31 -9.846 -7.949 4.342 1.00 0.00 O ATOM 520 ND2 ASN A 31 -9.082 -6.200 3.289 1.00 0.00 N ATOM 0 H ASN A 31 -7.601 -4.734 5.066 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.482 -6.938 6.843 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.789 -6.949 4.307 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.417 -8.363 5.128 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -9.959 -6.100 2.778 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.319 -5.543 3.126 1.00 0.00 H new ATOM 527 N PHE A 32 -5.200 -6.407 6.346 1.00 0.00 N ATOM 528 CA PHE A 32 -3.820 -6.475 7.009 1.00 0.00 C ATOM 529 C PHE A 32 -3.705 -7.626 8.049 1.00 0.00 C ATOM 530 O PHE A 32 -3.054 -7.467 9.068 1.00 0.00 O ATOM 531 CB PHE A 32 -3.464 -5.095 7.650 1.00 0.00 C ATOM 532 CG PHE A 32 -4.437 -4.665 8.754 1.00 0.00 C ATOM 533 CD1 PHE A 32 -5.642 -4.027 8.428 1.00 0.00 C ATOM 534 CD2 PHE A 32 -4.111 -4.869 10.104 1.00 0.00 C ATOM 535 CE1 PHE A 32 -6.513 -3.605 9.438 1.00 0.00 C ATOM 536 CE2 PHE A 32 -4.987 -4.449 11.110 1.00 0.00 C ATOM 537 CZ PHE A 32 -6.185 -3.817 10.777 1.00 0.00 C ATOM 0 H PHE A 32 -5.164 -6.179 5.352 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.095 -6.702 6.227 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.457 -5.144 8.063 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.452 -4.333 6.870 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.899 -3.861 7.392 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.181 -5.352 10.367 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.440 -3.115 9.181 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.735 -4.614 12.147 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.859 -3.492 11.556 1.00 0.00 H new ATOM 547 N VAL A 33 -4.384 -8.763 7.807 1.00 0.00 N ATOM 548 CA VAL A 33 -4.415 -9.937 8.773 1.00 0.00 C ATOM 549 C VAL A 33 -4.769 -9.435 10.202 1.00 0.00 C ATOM 550 O VAL A 33 -4.427 -10.063 11.192 1.00 0.00 O ATOM 551 CB VAL A 33 -3.086 -10.760 8.748 1.00 0.00 C ATOM 552 CG1 VAL A 33 -2.738 -11.144 7.305 1.00 0.00 C ATOM 553 CG2 VAL A 33 -1.902 -9.984 9.352 1.00 0.00 C ATOM 0 H VAL A 33 -4.927 -8.918 6.957 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.195 -10.626 8.449 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.253 -11.650 9.355 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.811 -11.717 7.295 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.543 -11.748 6.885 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.613 -10.241 6.708 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.004 -10.600 9.310 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.740 -9.068 8.784 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.122 -9.734 10.390 1.00 0.00 H new ATOM 563 N ALA A 34 -5.468 -8.288 10.281 1.00 0.00 N ATOM 564 CA ALA A 34 -5.885 -7.655 11.563 1.00 0.00 C ATOM 565 C ALA A 34 -4.721 -7.644 12.589 1.00 0.00 C ATOM 566 O ALA A 34 -4.904 -7.892 13.772 1.00 0.00 O ATOM 567 CB ALA A 34 -7.112 -8.389 12.054 1.00 0.00 C ATOM 0 H ALA A 34 -5.765 -7.765 9.457 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.139 -6.605 11.417 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -7.446 -7.951 12.994 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.907 -8.306 11.312 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.869 -9.440 12.210 1.00 0.00 H new ATOM 573 N LEU A 35 -3.521 -7.348 12.106 1.00 0.00 N ATOM 574 CA LEU A 35 -2.302 -7.295 12.970 1.00 0.00 C ATOM 575 C LEU A 35 -2.264 -5.961 13.747 1.00 0.00 C ATOM 576 O LEU A 35 -2.181 -6.017 14.962 1.00 0.00 O ATOM 577 CB LEU A 35 -1.056 -7.425 12.068 1.00 0.00 C ATOM 578 CG LEU A 35 0.138 -7.935 12.886 1.00 0.00 C ATOM 579 CD1 LEU A 35 0.166 -9.466 12.857 1.00 0.00 C ATOM 580 CD2 LEU A 35 1.439 -7.390 12.290 1.00 0.00 C ATOM 581 OXT LEU A 35 -2.321 -4.910 13.118 1.00 0.00 O ATOM 0 H LEU A 35 -3.344 -7.138 11.124 1.00 0.00 H new ATOM 0 HA LEU A 35 -2.320 -8.111 13.693 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.263 -8.110 11.246 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.816 -6.459 11.624 1.00 0.00 H new ATOM 0 HG LEU A 35 0.040 -7.594 13.917 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.015 -9.825 13.439 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.758 -9.855 13.285 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.261 -9.809 11.827 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.286 -7.753 12.872 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.536 -7.728 11.258 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.422 -6.300 12.315 1.00 0.00 H new TER 593 LEU A 35