USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 312 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 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 7 MET CE :methyl -148:sc= -0.0699 (180deg=-0.72) USER MOD Single : A 1 VAL N :NH3+ -132:sc= 0.575 (180deg=-0.429) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0668 X(o=-0.067,f=-0.56) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -153:sc= 0.0909 (180deg=-0.103) USER MOD Single : A 13 HIS : no HD1:sc= -2.68 K(o=-2.7,f=-3.9) USER MOD Single : A 15 ASN : amide:sc= 0.412 K(o=0.41,f=-2.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 145:sc= 0 (180deg=-0.0199) USER MOD Single : A 25 LYS NZ :NH3+ -168:sc= 0.223 (180deg=0.0966) USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= -0.397 (180deg=-0.812) USER MOD Single : A 28 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.8!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= -0.03 X(o=-0.03,f=-0.0055) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 17.458 -2.838 -3.785 1.00 0.00 N ATOM 2 CA VAL A 1 17.563 -1.545 -4.546 1.00 0.00 C ATOM 3 C VAL A 1 16.145 -1.028 -4.875 1.00 0.00 C ATOM 4 O VAL A 1 15.294 -1.794 -5.290 1.00 0.00 O ATOM 5 CB VAL A 1 18.366 -1.756 -5.856 1.00 0.00 C ATOM 6 CG1 VAL A 1 18.480 -0.434 -6.629 1.00 0.00 C ATOM 7 CG2 VAL A 1 19.782 -2.257 -5.531 1.00 0.00 C ATOM 0 H1 VAL A 1 18.077 -2.801 -2.950 1.00 0.00 H new ATOM 0 H2 VAL A 1 16.474 -2.982 -3.480 1.00 0.00 H new ATOM 0 H3 VAL A 1 17.750 -3.626 -4.398 1.00 0.00 H new ATOM 0 HA VAL A 1 18.085 -0.810 -3.933 1.00 0.00 H new ATOM 0 HB VAL A 1 17.841 -2.493 -6.463 1.00 0.00 H new ATOM 0 HG11 VAL A 1 19.046 -0.597 -7.546 1.00 0.00 H new ATOM 0 HG12 VAL A 1 17.483 -0.071 -6.877 1.00 0.00 H new ATOM 0 HG13 VAL A 1 18.992 0.305 -6.013 1.00 0.00 H new ATOM 0 HG21 VAL A 1 20.338 -2.402 -6.457 1.00 0.00 H new ATOM 0 HG22 VAL A 1 20.295 -1.521 -4.911 1.00 0.00 H new ATOM 0 HG23 VAL A 1 19.719 -3.203 -4.994 1.00 0.00 H new ATOM 19 N SER A 2 15.910 0.274 -4.676 1.00 0.00 N ATOM 20 CA SER A 2 14.562 0.936 -4.947 1.00 0.00 C ATOM 21 C SER A 2 13.600 0.836 -3.746 1.00 0.00 C ATOM 22 O SER A 2 12.677 1.621 -3.638 1.00 0.00 O ATOM 23 CB SER A 2 13.875 0.348 -6.186 1.00 0.00 C ATOM 24 OG SER A 2 12.930 1.282 -6.695 1.00 0.00 O ATOM 0 H SER A 2 16.618 0.920 -4.327 1.00 0.00 H new ATOM 0 HA SER A 2 14.787 1.988 -5.124 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.617 0.113 -6.949 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.376 -0.586 -5.929 1.00 0.00 H new ATOM 0 HG SER A 2 12.493 0.906 -7.487 1.00 0.00 H new ATOM 30 N GLU A 3 13.820 -0.094 -2.849 1.00 0.00 N ATOM 31 CA GLU A 3 12.940 -0.259 -1.634 1.00 0.00 C ATOM 32 C GLU A 3 13.511 0.596 -0.479 1.00 0.00 C ATOM 33 O GLU A 3 13.730 0.119 0.627 1.00 0.00 O ATOM 34 CB GLU A 3 12.881 -1.747 -1.216 1.00 0.00 C ATOM 35 CG GLU A 3 12.488 -2.636 -2.411 1.00 0.00 C ATOM 36 CD GLU A 3 13.524 -3.753 -2.587 1.00 0.00 C ATOM 37 OE1 GLU A 3 14.631 -3.452 -3.007 1.00 0.00 O ATOM 38 OE2 GLU A 3 13.196 -4.889 -2.295 1.00 0.00 O ATOM 0 H GLU A 3 14.588 -0.763 -2.904 1.00 0.00 H new ATOM 0 HA GLU A 3 11.929 0.073 -1.869 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.851 -2.059 -0.828 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.159 -1.874 -0.409 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.500 -3.066 -2.247 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.428 -2.036 -3.319 1.00 0.00 H new ATOM 45 N ILE A 4 13.765 1.865 -0.754 1.00 0.00 N ATOM 46 CA ILE A 4 14.339 2.809 0.284 1.00 0.00 C ATOM 47 C ILE A 4 13.365 2.996 1.477 1.00 0.00 C ATOM 48 O ILE A 4 12.279 2.454 1.483 1.00 0.00 O ATOM 49 CB ILE A 4 14.671 4.183 -0.357 1.00 0.00 C ATOM 50 CG1 ILE A 4 13.429 4.781 -1.054 1.00 0.00 C ATOM 51 CG2 ILE A 4 15.797 4.016 -1.386 1.00 0.00 C ATOM 52 CD1 ILE A 4 13.155 6.189 -0.517 1.00 0.00 C ATOM 0 H ILE A 4 13.597 2.294 -1.664 1.00 0.00 H new ATOM 0 HA ILE A 4 15.258 2.365 0.665 1.00 0.00 H new ATOM 0 HB ILE A 4 14.989 4.861 0.435 1.00 0.00 H new ATOM 0 HG12 ILE A 4 13.589 4.818 -2.132 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.563 4.142 -0.882 1.00 0.00 H new ATOM 0 HG21 ILE A 4 16.027 4.983 -1.834 1.00 0.00 H new ATOM 0 HG22 ILE A 4 16.686 3.624 -0.892 1.00 0.00 H new ATOM 0 HG23 ILE A 4 15.479 3.322 -2.164 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.278 6.603 -1.014 1.00 0.00 H new ATOM 0 HD12 ILE A 4 12.975 6.140 0.557 1.00 0.00 H new ATOM 0 HD13 ILE A 4 14.017 6.827 -0.712 1.00 0.00 H new ATOM 64 N GLN A 5 13.774 3.751 2.493 1.00 0.00 N ATOM 65 CA GLN A 5 12.912 3.984 3.720 1.00 0.00 C ATOM 66 C GLN A 5 11.465 4.377 3.337 1.00 0.00 C ATOM 67 O GLN A 5 10.522 3.772 3.815 1.00 0.00 O ATOM 68 CB GLN A 5 13.537 5.096 4.581 1.00 0.00 C ATOM 69 CG GLN A 5 13.010 4.999 6.020 1.00 0.00 C ATOM 70 CD GLN A 5 13.508 6.199 6.833 1.00 0.00 C ATOM 71 OE1 GLN A 5 12.891 7.245 6.831 1.00 0.00 O ATOM 72 NE2 GLN A 5 14.606 6.097 7.535 1.00 0.00 N ATOM 0 H GLN A 5 14.679 4.220 2.522 1.00 0.00 H new ATOM 0 HA GLN A 5 12.868 3.052 4.283 1.00 0.00 H new ATOM 0 HB2 GLN A 5 14.623 5.006 4.575 1.00 0.00 H new ATOM 0 HB3 GLN A 5 13.296 6.072 4.161 1.00 0.00 H new ATOM 0 HG2 GLN A 5 11.920 4.976 6.018 1.00 0.00 H new ATOM 0 HG3 GLN A 5 13.348 4.070 6.480 1.00 0.00 H new ATOM 0 HE21 GLN A 5 15.128 5.221 7.540 1.00 0.00 H new ATOM 0 HE22 GLN A 5 14.940 6.894 8.077 1.00 0.00 H new ATOM 81 N LEU A 6 11.294 5.370 2.476 1.00 0.00 N ATOM 82 CA LEU A 6 9.912 5.801 2.048 1.00 0.00 C ATOM 83 C LEU A 6 9.236 4.686 1.218 1.00 0.00 C ATOM 84 O LEU A 6 8.063 4.406 1.405 1.00 0.00 O ATOM 85 CB LEU A 6 10.007 7.088 1.207 1.00 0.00 C ATOM 86 CG LEU A 6 8.905 8.074 1.628 1.00 0.00 C ATOM 87 CD1 LEU A 6 9.348 9.504 1.307 1.00 0.00 C ATOM 88 CD2 LEU A 6 7.611 7.761 0.865 1.00 0.00 C ATOM 0 H LEU A 6 12.056 5.900 2.052 1.00 0.00 H new ATOM 0 HA LEU A 6 9.311 5.992 2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 6 10.987 7.547 1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.907 6.849 0.148 1.00 0.00 H new ATOM 0 HG LEU A 6 8.727 7.977 2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.566 10.203 1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.265 9.731 1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.528 9.597 0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.832 8.462 1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.789 7.854 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.291 6.744 1.092 1.00 0.00 H new ATOM 100 N MET A 7 9.976 4.049 0.316 1.00 0.00 N ATOM 101 CA MET A 7 9.402 2.940 -0.531 1.00 0.00 C ATOM 102 C MET A 7 8.957 1.771 0.369 1.00 0.00 C ATOM 103 O MET A 7 7.829 1.320 0.277 1.00 0.00 O ATOM 104 CB MET A 7 10.462 2.448 -1.535 1.00 0.00 C ATOM 105 CG MET A 7 9.793 2.113 -2.876 1.00 0.00 C ATOM 106 SD MET A 7 9.544 0.323 -3.006 1.00 0.00 S ATOM 107 CE MET A 7 10.063 0.126 -4.730 1.00 0.00 C ATOM 0 H MET A 7 10.958 4.256 0.134 1.00 0.00 H new ATOM 0 HA MET A 7 8.539 3.320 -1.078 1.00 0.00 H new ATOM 0 HB2 MET A 7 11.223 3.215 -1.679 1.00 0.00 H new ATOM 0 HB3 MET A 7 10.968 1.567 -1.141 1.00 0.00 H new ATOM 0 HG2 MET A 7 8.836 2.629 -2.955 1.00 0.00 H new ATOM 0 HG3 MET A 7 10.414 2.464 -3.700 1.00 0.00 H new ATOM 0 HE1 MET A 7 9.499 -0.686 -5.189 1.00 0.00 H new ATOM 0 HE2 MET A 7 9.875 1.051 -5.275 1.00 0.00 H new ATOM 0 HE3 MET A 7 11.127 -0.106 -4.765 1.00 0.00 H new ATOM 117 N HIS A 8 9.832 1.307 1.253 1.00 0.00 N ATOM 118 CA HIS A 8 9.488 0.187 2.201 1.00 0.00 C ATOM 119 C HIS A 8 8.298 0.592 3.095 1.00 0.00 C ATOM 120 O HIS A 8 7.454 -0.234 3.409 1.00 0.00 O ATOM 121 CB HIS A 8 10.707 -0.140 3.082 1.00 0.00 C ATOM 122 CG HIS A 8 10.971 -1.621 3.046 1.00 0.00 C ATOM 123 ND1 HIS A 8 10.189 -2.529 3.742 1.00 0.00 N ATOM 124 CD2 HIS A 8 11.923 -2.366 2.397 1.00 0.00 C ATOM 125 CE1 HIS A 8 10.682 -3.758 3.499 1.00 0.00 C ATOM 126 NE2 HIS A 8 11.739 -3.714 2.684 1.00 0.00 N ATOM 0 H HIS A 8 10.781 1.666 1.354 1.00 0.00 H new ATOM 0 HA HIS A 8 9.212 -0.693 1.621 1.00 0.00 H new ATOM 0 HB2 HIS A 8 11.582 0.405 2.727 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.525 0.183 4.107 1.00 0.00 H new ATOM 0 HD2 HIS A 8 12.698 -1.966 1.760 1.00 0.00 H new ATOM 0 HE1 HIS A 8 10.273 -4.668 3.912 1.00 0.00 H new ATOM 0 HE2 HIS A 8 12.293 -4.501 2.345 1.00 0.00 H new ATOM 134 N ASN A 9 8.219 1.862 3.482 1.00 0.00 N ATOM 135 CA ASN A 9 7.079 2.355 4.332 1.00 0.00 C ATOM 136 C ASN A 9 5.740 2.280 3.554 1.00 0.00 C ATOM 137 O ASN A 9 4.687 2.218 4.169 1.00 0.00 O ATOM 138 CB ASN A 9 7.345 3.811 4.752 1.00 0.00 C ATOM 139 CG ASN A 9 6.672 4.094 6.101 1.00 0.00 C ATOM 140 OD1 ASN A 9 7.297 3.988 7.135 1.00 0.00 O ATOM 141 ND2 ASN A 9 5.415 4.451 6.137 1.00 0.00 N ATOM 0 H ASN A 9 8.905 2.577 3.239 1.00 0.00 H new ATOM 0 HA ASN A 9 7.005 1.720 5.215 1.00 0.00 H new ATOM 0 HB2 ASN A 9 8.418 3.987 4.826 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.962 4.494 3.994 1.00 0.00 H new ATOM 0 HD21 ASN A 9 4.964 4.639 7.032 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.885 4.541 5.270 1.00 0.00 H new ATOM 148 N LEU A 10 5.769 2.283 2.218 1.00 0.00 N ATOM 149 CA LEU A 10 4.503 2.205 1.409 1.00 0.00 C ATOM 150 C LEU A 10 3.783 0.880 1.705 1.00 0.00 C ATOM 151 O LEU A 10 4.267 -0.192 1.370 1.00 0.00 O ATOM 152 CB LEU A 10 4.824 2.332 -0.087 1.00 0.00 C ATOM 153 CG LEU A 10 3.632 2.964 -0.815 1.00 0.00 C ATOM 154 CD1 LEU A 10 3.536 4.458 -0.478 1.00 0.00 C ATOM 155 CD2 LEU A 10 3.817 2.799 -2.319 1.00 0.00 C ATOM 0 H LEU A 10 6.624 2.337 1.664 1.00 0.00 H new ATOM 0 HA LEU A 10 3.844 3.028 1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.715 2.944 -0.228 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.041 1.350 -0.508 1.00 0.00 H new ATOM 0 HG LEU A 10 2.716 2.468 -0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.686 4.895 -1.001 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.403 4.581 0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.451 4.961 -0.790 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.971 3.247 -2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.738 3.293 -2.629 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.874 1.739 -2.564 1.00 0.00 H new ATOM 167 N GLY A 11 2.648 0.969 2.392 1.00 0.00 N ATOM 168 CA GLY A 11 1.870 -0.256 2.812 1.00 0.00 C ATOM 169 C GLY A 11 2.772 -1.191 3.651 1.00 0.00 C ATOM 170 O GLY A 11 2.586 -2.392 3.615 1.00 0.00 O ATOM 0 H GLY A 11 2.227 1.852 2.680 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.997 0.039 3.394 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.503 -0.784 1.932 1.00 0.00 H new ATOM 174 N LYS A 12 3.778 -0.627 4.358 1.00 0.00 N ATOM 175 CA LYS A 12 4.786 -1.409 5.189 1.00 0.00 C ATOM 176 C LYS A 12 5.448 -2.581 4.397 1.00 0.00 C ATOM 177 O LYS A 12 6.078 -3.433 5.003 1.00 0.00 O ATOM 178 CB LYS A 12 4.122 -1.924 6.501 1.00 0.00 C ATOM 179 CG LYS A 12 3.205 -3.141 6.248 1.00 0.00 C ATOM 180 CD LYS A 12 3.368 -4.182 7.368 1.00 0.00 C ATOM 181 CE LYS A 12 4.062 -5.445 6.825 1.00 0.00 C ATOM 182 NZ LYS A 12 3.165 -6.164 5.864 1.00 0.00 N ATOM 0 H LYS A 12 3.933 0.381 4.383 1.00 0.00 H new ATOM 0 HA LYS A 12 5.592 -0.721 5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.898 -2.197 7.216 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.541 -1.120 6.953 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.166 -2.816 6.195 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.448 -3.592 5.286 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.953 -3.759 8.185 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.392 -4.442 7.777 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.992 -5.171 6.328 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.325 -6.106 7.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.403 -7.176 5.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.174 -6.043 6.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.294 -5.772 4.909 1.00 0.00 H new ATOM 196 N HIS A 13 5.301 -2.624 3.062 1.00 0.00 N ATOM 197 CA HIS A 13 5.856 -3.728 2.201 1.00 0.00 C ATOM 198 C HIS A 13 5.180 -5.053 2.578 1.00 0.00 C ATOM 199 O HIS A 13 5.091 -5.433 3.733 1.00 0.00 O ATOM 200 CB HIS A 13 7.384 -3.760 2.242 1.00 0.00 C ATOM 201 CG HIS A 13 7.866 -2.883 1.110 1.00 0.00 C ATOM 202 ND1 HIS A 13 9.130 -2.998 0.558 1.00 0.00 N ATOM 203 CD2 HIS A 13 7.229 -1.885 0.390 1.00 0.00 C ATOM 204 CE1 HIS A 13 9.219 -2.103 -0.445 1.00 0.00 C ATOM 205 NE2 HIS A 13 8.090 -1.401 -0.589 1.00 0.00 N ATOM 0 H HIS A 13 4.801 -1.908 2.535 1.00 0.00 H new ATOM 0 HA HIS A 13 5.620 -3.540 1.154 1.00 0.00 H new ATOM 0 HB2 HIS A 13 7.753 -3.394 3.200 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.753 -4.779 2.127 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.221 -1.537 0.562 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.097 -1.969 -1.059 1.00 0.00 H new ATOM 0 HE2 HIS A 13 7.901 -0.667 -1.271 1.00 0.00 H new ATOM 213 N LEU A 14 4.582 -5.690 1.600 1.00 0.00 N ATOM 214 CA LEU A 14 3.757 -6.907 1.886 1.00 0.00 C ATOM 215 C LEU A 14 4.108 -8.096 0.963 1.00 0.00 C ATOM 216 O LEU A 14 5.198 -8.179 0.421 1.00 0.00 O ATOM 217 CB LEU A 14 2.248 -6.530 1.733 1.00 0.00 C ATOM 218 CG LEU A 14 2.023 -5.032 1.421 1.00 0.00 C ATOM 219 CD1 LEU A 14 2.118 -4.771 -0.099 1.00 0.00 C ATOM 220 CD2 LEU A 14 0.648 -4.578 1.927 1.00 0.00 C ATOM 0 H LEU A 14 4.629 -5.421 0.617 1.00 0.00 H new ATOM 0 HA LEU A 14 3.972 -7.234 2.903 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.809 -7.130 0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.721 -6.786 2.652 1.00 0.00 H new ATOM 0 HG LEU A 14 2.801 -4.464 1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.957 -3.711 -0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.106 -5.061 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.358 -5.357 -0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.507 -3.522 1.699 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.131 -5.162 1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.590 -4.727 3.005 1.00 0.00 H new ATOM 232 N ASN A 15 3.176 -9.032 0.825 1.00 0.00 N ATOM 233 CA ASN A 15 3.403 -10.266 -0.018 1.00 0.00 C ATOM 234 C ASN A 15 2.141 -10.622 -0.851 1.00 0.00 C ATOM 235 O ASN A 15 2.183 -10.557 -2.067 1.00 0.00 O ATOM 236 CB ASN A 15 3.807 -11.468 0.881 1.00 0.00 C ATOM 237 CG ASN A 15 3.101 -11.414 2.253 1.00 0.00 C ATOM 238 OD1 ASN A 15 1.995 -11.893 2.398 1.00 0.00 O ATOM 239 ND2 ASN A 15 3.694 -10.840 3.265 1.00 0.00 N ATOM 0 H ASN A 15 2.258 -8.989 1.268 1.00 0.00 H new ATOM 0 HA ASN A 15 4.216 -10.051 -0.712 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.554 -12.401 0.377 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.887 -11.467 1.027 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.228 -10.796 4.171 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.623 -10.436 3.149 1.00 0.00 H new ATOM 246 N SER A 16 1.030 -10.999 -0.216 1.00 0.00 N ATOM 247 CA SER A 16 -0.221 -11.363 -0.980 1.00 0.00 C ATOM 248 C SER A 16 -1.465 -10.878 -0.197 1.00 0.00 C ATOM 249 O SER A 16 -2.013 -9.838 -0.520 1.00 0.00 O ATOM 250 CB SER A 16 -0.259 -12.885 -1.204 1.00 0.00 C ATOM 251 OG SER A 16 -1.430 -13.232 -1.935 1.00 0.00 O ATOM 0 H SER A 16 0.944 -11.068 0.798 1.00 0.00 H new ATOM 0 HA SER A 16 -0.221 -10.874 -1.954 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.630 -13.205 -1.748 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.250 -13.404 -0.246 1.00 0.00 H new ATOM 0 HG SER A 16 -1.451 -14.201 -2.078 1.00 0.00 H new ATOM 257 N MET A 17 -1.890 -11.593 0.850 1.00 0.00 N ATOM 258 CA MET A 17 -3.075 -11.126 1.675 1.00 0.00 C ATOM 259 C MET A 17 -2.699 -9.853 2.433 1.00 0.00 C ATOM 260 O MET A 17 -3.537 -9.009 2.677 1.00 0.00 O ATOM 261 CB MET A 17 -3.528 -12.223 2.653 1.00 0.00 C ATOM 262 CG MET A 17 -4.782 -12.919 2.111 1.00 0.00 C ATOM 263 SD MET A 17 -6.240 -11.889 2.428 1.00 0.00 S ATOM 264 CE MET A 17 -6.557 -12.441 4.122 1.00 0.00 C ATOM 0 H MET A 17 -1.469 -12.468 1.161 1.00 0.00 H new ATOM 0 HA MET A 17 -3.908 -10.912 1.006 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.729 -12.951 2.792 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.737 -11.788 3.630 1.00 0.00 H new ATOM 0 HG2 MET A 17 -4.677 -13.097 1.041 1.00 0.00 H new ATOM 0 HG3 MET A 17 -4.903 -13.893 2.586 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.936 -11.606 4.712 1.00 0.00 H new ATOM 0 HE2 MET A 17 -7.295 -13.243 4.111 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.631 -12.807 4.565 1.00 0.00 H new ATOM 274 N GLU A 18 -1.433 -9.677 2.718 1.00 0.00 N ATOM 275 CA GLU A 18 -0.964 -8.406 3.343 1.00 0.00 C ATOM 276 C GLU A 18 -0.936 -7.382 2.214 1.00 0.00 C ATOM 277 O GLU A 18 -1.450 -6.291 2.338 1.00 0.00 O ATOM 278 CB GLU A 18 0.460 -8.538 3.906 1.00 0.00 C ATOM 279 CG GLU A 18 0.480 -9.464 5.128 1.00 0.00 C ATOM 280 CD GLU A 18 1.609 -9.037 6.072 1.00 0.00 C ATOM 281 OE1 GLU A 18 2.748 -9.384 5.801 1.00 0.00 O ATOM 282 OE2 GLU A 18 1.320 -8.356 7.042 1.00 0.00 O ATOM 0 H GLU A 18 -0.701 -10.365 2.543 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.620 -8.129 4.168 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.125 -8.930 3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.839 -7.554 4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.478 -9.421 5.646 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.626 -10.497 4.813 1.00 0.00 H new ATOM 289 N ARG A 19 -0.337 -7.795 1.103 1.00 0.00 N ATOM 290 CA ARG A 19 -0.183 -6.958 -0.149 1.00 0.00 C ATOM 291 C ARG A 19 -1.455 -6.371 -0.677 1.00 0.00 C ATOM 292 O ARG A 19 -1.417 -5.424 -1.454 1.00 0.00 O ATOM 293 CB ARG A 19 0.515 -7.793 -1.231 1.00 0.00 C ATOM 294 CG ARG A 19 1.165 -6.892 -2.288 1.00 0.00 C ATOM 295 CD ARG A 19 0.556 -7.195 -3.653 1.00 0.00 C ATOM 296 NE ARG A 19 0.771 -6.033 -4.565 1.00 0.00 N ATOM 297 CZ ARG A 19 -0.215 -5.219 -4.836 1.00 0.00 C ATOM 298 NH1 ARG A 19 -0.487 -4.234 -4.019 1.00 0.00 N ATOM 299 NH2 ARG A 19 -0.929 -5.394 -5.921 1.00 0.00 N ATOM 0 H ARG A 19 0.070 -8.726 1.014 1.00 0.00 H new ATOM 0 HA ARG A 19 0.423 -6.097 0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.274 -8.427 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.208 -8.455 -1.707 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.011 -5.844 -2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.242 -7.059 -2.312 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.011 -8.091 -4.075 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.510 -7.397 -3.550 1.00 0.00 H new ATOM 0 HE ARG A 19 1.690 -5.874 -4.978 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.070 -4.104 -3.174 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.256 -3.596 -4.227 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.715 -6.165 -6.553 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.699 -4.759 -6.133 1.00 0.00 H new ATOM 313 N VAL A 20 -2.551 -6.872 -0.267 1.00 0.00 N ATOM 314 CA VAL A 20 -3.814 -6.312 -0.735 1.00 0.00 C ATOM 315 C VAL A 20 -4.129 -5.027 0.021 1.00 0.00 C ATOM 316 O VAL A 20 -4.557 -4.061 -0.566 1.00 0.00 O ATOM 317 CB VAL A 20 -4.882 -7.398 -0.579 1.00 0.00 C ATOM 318 CG1 VAL A 20 -5.286 -7.542 0.881 1.00 0.00 C ATOM 319 CG2 VAL A 20 -6.106 -7.103 -1.450 1.00 0.00 C ATOM 0 H VAL A 20 -2.632 -7.656 0.381 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.770 -6.026 -1.786 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.453 -8.341 -0.916 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.046 -8.318 0.973 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.414 -7.816 1.475 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.688 -6.596 1.242 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.846 -7.892 -1.317 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.539 -6.146 -1.157 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.806 -7.060 -2.497 1.00 0.00 H new ATOM 329 N GLU A 21 -3.848 -5.015 1.294 1.00 0.00 N ATOM 330 CA GLU A 21 -4.042 -3.768 2.140 1.00 0.00 C ATOM 331 C GLU A 21 -3.305 -2.585 1.454 1.00 0.00 C ATOM 332 O GLU A 21 -3.792 -1.474 1.435 1.00 0.00 O ATOM 333 CB GLU A 21 -3.488 -3.992 3.562 1.00 0.00 C ATOM 334 CG GLU A 21 -3.736 -2.750 4.449 1.00 0.00 C ATOM 335 CD GLU A 21 -5.238 -2.424 4.529 1.00 0.00 C ATOM 336 OE1 GLU A 21 -5.911 -3.019 5.355 1.00 0.00 O ATOM 337 OE2 GLU A 21 -5.690 -1.588 3.761 1.00 0.00 O ATOM 0 H GLU A 21 -3.486 -5.820 1.806 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.105 -3.542 2.225 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.964 -4.865 4.009 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.420 -4.202 3.512 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.345 -2.929 5.450 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.195 -1.895 4.044 1.00 0.00 H new ATOM 344 N TRP A 22 -2.168 -2.866 0.832 1.00 0.00 N ATOM 345 CA TRP A 22 -1.385 -1.842 0.051 1.00 0.00 C ATOM 346 C TRP A 22 -2.268 -1.330 -1.087 1.00 0.00 C ATOM 347 O TRP A 22 -2.518 -0.148 -1.207 1.00 0.00 O ATOM 348 CB TRP A 22 -0.185 -2.578 -0.541 1.00 0.00 C ATOM 349 CG TRP A 22 0.819 -1.659 -1.167 1.00 0.00 C ATOM 350 CD1 TRP A 22 1.958 -1.229 -0.580 1.00 0.00 C ATOM 351 CD2 TRP A 22 0.813 -1.093 -2.507 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.643 -0.423 -1.470 1.00 0.00 N ATOM 353 CE2 TRP A 22 1.976 -0.310 -2.673 1.00 0.00 C ATOM 354 CE3 TRP A 22 -0.086 -1.177 -3.580 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.237 0.362 -3.867 1.00 0.00 C ATOM 356 CZ3 TRP A 22 0.171 -0.505 -4.781 1.00 0.00 C ATOM 357 CH2 TRP A 22 1.332 0.264 -4.925 1.00 0.00 C ATOM 0 H TRP A 22 -1.742 -3.793 0.837 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.069 -1.004 0.673 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.302 -3.157 0.244 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.535 -3.288 -1.290 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.280 -1.475 0.421 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.532 0.032 -1.263 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -0.986 -1.766 -3.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.134 0.954 -3.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.529 -0.580 -5.600 1.00 0.00 H new ATOM 0 HH2 TRP A 22 1.527 0.781 -5.853 1.00 0.00 H new ATOM 368 N LEU A 23 -2.745 -2.253 -1.903 1.00 0.00 N ATOM 369 CA LEU A 23 -3.649 -1.903 -3.054 1.00 0.00 C ATOM 370 C LEU A 23 -4.949 -1.222 -2.528 1.00 0.00 C ATOM 371 O LEU A 23 -5.529 -0.395 -3.214 1.00 0.00 O ATOM 372 CB LEU A 23 -3.929 -3.196 -3.888 1.00 0.00 C ATOM 373 CG LEU A 23 -5.307 -3.837 -3.607 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.404 -3.129 -4.416 1.00 0.00 C ATOM 375 CD2 LEU A 23 -5.258 -5.311 -4.019 1.00 0.00 C ATOM 0 H LEU A 23 -2.541 -3.249 -1.816 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.170 -1.180 -3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.861 -2.954 -4.949 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.149 -3.928 -3.678 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.534 -3.743 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.368 -3.593 -4.206 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.440 -2.076 -4.137 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.184 -3.215 -5.480 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.225 -5.775 -3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.026 -5.384 -5.082 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.488 -5.824 -3.443 1.00 0.00 H new ATOM 387 N ARG A 24 -5.380 -1.545 -1.311 1.00 0.00 N ATOM 388 CA ARG A 24 -6.617 -0.910 -0.723 1.00 0.00 C ATOM 389 C ARG A 24 -6.289 0.529 -0.280 1.00 0.00 C ATOM 390 O ARG A 24 -7.014 1.458 -0.598 1.00 0.00 O ATOM 391 CB ARG A 24 -7.104 -1.722 0.493 1.00 0.00 C ATOM 392 CG ARG A 24 -8.153 -2.756 0.054 1.00 0.00 C ATOM 393 CD ARG A 24 -7.601 -4.176 0.248 1.00 0.00 C ATOM 394 NE ARG A 24 -8.164 -4.786 1.491 1.00 0.00 N ATOM 395 CZ ARG A 24 -7.744 -4.408 2.672 1.00 0.00 C ATOM 396 NH1 ARG A 24 -8.320 -3.396 3.272 1.00 0.00 N ATOM 397 NH2 ARG A 24 -6.763 -5.050 3.253 1.00 0.00 N ATOM 0 H ARG A 24 -4.922 -2.224 -0.703 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.404 -0.895 -1.477 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.260 -2.226 0.964 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.532 -1.052 1.239 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.067 -2.629 0.635 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.416 -2.598 -0.992 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.854 -4.793 -0.615 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -6.513 -4.145 0.310 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.884 -5.505 1.418 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.092 -2.907 2.819 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.997 -3.097 4.192 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.326 -5.844 2.786 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.435 -4.756 4.173 1.00 0.00 H new ATOM 411 N LYS A 25 -5.187 0.707 0.435 1.00 0.00 N ATOM 412 CA LYS A 25 -4.761 2.074 0.902 1.00 0.00 C ATOM 413 C LYS A 25 -4.307 2.944 -0.282 1.00 0.00 C ATOM 414 O LYS A 25 -4.386 4.153 -0.216 1.00 0.00 O ATOM 415 CB LYS A 25 -3.617 1.941 1.924 1.00 0.00 C ATOM 416 CG LYS A 25 -4.010 2.620 3.244 1.00 0.00 C ATOM 417 CD LYS A 25 -3.664 4.116 3.190 1.00 0.00 C ATOM 418 CE LYS A 25 -4.949 4.951 3.091 1.00 0.00 C ATOM 419 NZ LYS A 25 -4.737 6.089 2.150 1.00 0.00 N ATOM 0 H LYS A 25 -4.561 -0.048 0.715 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.616 2.559 1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.395 0.888 2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.709 2.396 1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.077 2.492 3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.487 2.147 4.075 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.104 4.400 4.081 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.023 4.318 2.332 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.773 4.328 2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.227 5.327 4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.525 6.762 2.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.844 6.569 2.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.694 5.730 1.175 1.00 0.00 H new ATOM 433 N LYS A 26 -3.866 2.332 -1.361 1.00 0.00 N ATOM 434 CA LYS A 26 -3.433 3.101 -2.583 1.00 0.00 C ATOM 435 C LYS A 26 -4.662 3.723 -3.246 1.00 0.00 C ATOM 436 O LYS A 26 -4.643 4.877 -3.639 1.00 0.00 O ATOM 437 CB LYS A 26 -2.688 2.178 -3.565 1.00 0.00 C ATOM 438 CG LYS A 26 -1.190 2.519 -3.555 1.00 0.00 C ATOM 439 CD LYS A 26 -0.578 2.183 -2.182 1.00 0.00 C ATOM 440 CE LYS A 26 0.304 3.341 -1.696 1.00 0.00 C ATOM 441 NZ LYS A 26 -0.546 4.476 -1.222 1.00 0.00 N ATOM 0 H LYS A 26 -3.786 1.319 -1.449 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.747 3.895 -2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.836 1.135 -3.284 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.092 2.297 -4.570 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.677 1.959 -4.337 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.049 3.577 -3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.371 1.993 -1.459 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.014 1.271 -2.253 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.951 3.000 -0.888 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.953 3.677 -2.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.028 5.120 -0.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.924 4.993 -2.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.334 4.106 -0.653 1.00 0.00 H new ATOM 455 N LEU A 27 -5.740 2.979 -3.291 1.00 0.00 N ATOM 456 CA LEU A 27 -7.038 3.504 -3.837 1.00 0.00 C ATOM 457 C LEU A 27 -7.541 4.598 -2.866 1.00 0.00 C ATOM 458 O LEU A 27 -8.010 5.643 -3.285 1.00 0.00 O ATOM 459 CB LEU A 27 -8.064 2.358 -3.925 1.00 0.00 C ATOM 460 CG LEU A 27 -9.148 2.696 -4.962 1.00 0.00 C ATOM 461 CD1 LEU A 27 -9.600 1.415 -5.670 1.00 0.00 C ATOM 462 CD2 LEU A 27 -10.351 3.338 -4.260 1.00 0.00 C ATOM 0 H LEU A 27 -5.779 2.012 -2.967 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.902 3.917 -4.836 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.562 1.431 -4.202 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.522 2.194 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.739 3.392 -5.694 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.368 1.657 -6.404 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.748 0.957 -6.173 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.006 0.718 -4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.118 3.577 -4.997 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.757 2.643 -3.526 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.034 4.252 -3.758 1.00 0.00 H new ATOM 474 N GLN A 28 -7.385 4.365 -1.564 1.00 0.00 N ATOM 475 CA GLN A 28 -7.785 5.371 -0.520 1.00 0.00 C ATOM 476 C GLN A 28 -6.729 6.497 -0.388 1.00 0.00 C ATOM 477 O GLN A 28 -6.924 7.434 0.341 1.00 0.00 O ATOM 478 CB GLN A 28 -7.971 4.613 0.819 1.00 0.00 C ATOM 479 CG GLN A 28 -8.387 5.558 1.957 1.00 0.00 C ATOM 480 CD GLN A 28 -8.720 4.760 3.226 1.00 0.00 C ATOM 481 OE1 GLN A 28 -8.029 3.821 3.574 1.00 0.00 O ATOM 482 NE2 GLN A 28 -9.750 5.104 3.949 1.00 0.00 N ATOM 0 H GLN A 28 -6.990 3.504 -1.186 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.717 5.857 -0.807 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.727 3.838 0.696 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.041 4.111 1.085 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -7.582 6.263 2.165 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.253 6.145 1.652 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.334 5.890 3.663 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -9.971 4.587 4.800 1.00 0.00 H new ATOM 491 N ASP A 29 -5.656 6.445 -1.122 1.00 0.00 N ATOM 492 CA ASP A 29 -4.644 7.551 -1.087 1.00 0.00 C ATOM 493 C ASP A 29 -5.056 8.597 -2.130 1.00 0.00 C ATOM 494 O ASP A 29 -4.884 9.788 -1.936 1.00 0.00 O ATOM 495 CB ASP A 29 -3.255 6.994 -1.423 1.00 0.00 C ATOM 496 CG ASP A 29 -2.350 7.051 -0.188 1.00 0.00 C ATOM 497 OD1 ASP A 29 -1.727 8.075 0.019 1.00 0.00 O ATOM 498 OD2 ASP A 29 -2.294 6.065 0.528 1.00 0.00 O ATOM 0 H ASP A 29 -5.428 5.678 -1.754 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.603 8.001 -0.095 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.342 5.965 -1.772 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.811 7.569 -2.235 1.00 0.00 H new ATOM 503 N VAL A 30 -5.625 8.122 -3.219 1.00 0.00 N ATOM 504 CA VAL A 30 -6.124 8.995 -4.340 1.00 0.00 C ATOM 505 C VAL A 30 -7.074 10.093 -3.830 1.00 0.00 C ATOM 506 O VAL A 30 -7.146 11.169 -4.402 1.00 0.00 O ATOM 507 CB VAL A 30 -6.849 8.117 -5.398 1.00 0.00 C ATOM 508 CG1 VAL A 30 -7.425 8.988 -6.527 1.00 0.00 C ATOM 509 CG2 VAL A 30 -5.860 7.115 -6.012 1.00 0.00 C ATOM 0 H VAL A 30 -5.769 7.126 -3.382 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.263 9.488 -4.792 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.661 7.589 -4.898 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.928 8.353 -7.256 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -8.139 9.698 -6.110 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.616 9.531 -7.016 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.375 6.503 -6.753 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.045 7.656 -6.492 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.458 6.474 -5.228 1.00 0.00 H new ATOM 519 N HIS A 31 -7.813 9.806 -2.793 1.00 0.00 N ATOM 520 CA HIS A 31 -8.809 10.790 -2.248 1.00 0.00 C ATOM 521 C HIS A 31 -9.267 10.394 -0.829 1.00 0.00 C ATOM 522 O HIS A 31 -10.420 10.632 -0.478 1.00 0.00 O ATOM 523 CB HIS A 31 -10.025 10.678 -3.183 1.00 0.00 C ATOM 524 CG HIS A 31 -10.353 12.022 -3.773 1.00 0.00 C ATOM 525 ND1 HIS A 31 -11.053 12.987 -3.067 1.00 0.00 N ATOM 526 CD2 HIS A 31 -10.073 12.580 -4.995 1.00 0.00 C ATOM 527 CE1 HIS A 31 -11.169 14.066 -3.863 1.00 0.00 C ATOM 528 NE2 HIS A 31 -10.588 13.871 -5.050 1.00 0.00 N ATOM 0 H HIS A 31 -7.773 8.920 -2.289 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.378 11.790 -2.196 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.816 9.964 -3.980 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.884 10.296 -2.631 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.534 12.091 -5.793 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.671 14.979 -3.577 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -10.534 14.527 -5.829 1.00 0.00 H new ATOM 536 N ASN A 32 -8.430 9.703 -0.043 1.00 0.00 N ATOM 537 CA ASN A 32 -8.908 9.165 1.288 1.00 0.00 C ATOM 538 C ASN A 32 -10.168 8.301 0.948 1.00 0.00 C ATOM 539 O ASN A 32 -11.173 8.294 1.637 1.00 0.00 O ATOM 540 CB ASN A 32 -9.192 10.324 2.249 1.00 0.00 C ATOM 541 CG ASN A 32 -9.408 9.785 3.671 1.00 0.00 C ATOM 542 OD1 ASN A 32 -10.508 9.812 4.180 1.00 0.00 O ATOM 543 ND2 ASN A 32 -8.398 9.290 4.339 1.00 0.00 N ATOM 0 H ASN A 32 -7.457 9.497 -0.269 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.169 8.551 1.803 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -8.359 11.027 2.240 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -10.075 10.872 1.921 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -8.538 8.929 5.283 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.470 9.265 3.916 1.00 0.00 H new ATOM 550 N PHE A 33 -10.075 7.624 -0.206 1.00 0.00 N ATOM 551 CA PHE A 33 -11.165 6.796 -0.788 1.00 0.00 C ATOM 552 C PHE A 33 -11.142 5.375 -0.182 1.00 0.00 C ATOM 553 O PHE A 33 -10.581 4.452 -0.755 1.00 0.00 O ATOM 554 CB PHE A 33 -10.913 6.774 -2.325 1.00 0.00 C ATOM 555 CG PHE A 33 -12.213 6.556 -3.069 1.00 0.00 C ATOM 556 CD1 PHE A 33 -12.806 5.286 -3.098 1.00 0.00 C ATOM 557 CD2 PHE A 33 -12.825 7.627 -3.732 1.00 0.00 C ATOM 558 CE1 PHE A 33 -14.006 5.090 -3.788 1.00 0.00 C ATOM 559 CE2 PHE A 33 -14.026 7.429 -4.422 1.00 0.00 C ATOM 560 CZ PHE A 33 -14.616 6.161 -4.450 1.00 0.00 C ATOM 0 H PHE A 33 -9.230 7.630 -0.778 1.00 0.00 H new ATOM 0 HA PHE A 33 -12.151 7.205 -0.568 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -10.460 7.714 -2.639 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.207 5.981 -2.573 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.336 4.459 -2.587 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -12.370 8.606 -3.711 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.462 4.111 -3.810 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.498 8.255 -4.933 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.543 6.009 -4.983 1.00 0.00 H new ATOM 570 N VAL A 34 -11.743 5.218 0.992 1.00 0.00 N ATOM 571 CA VAL A 34 -11.781 3.904 1.710 1.00 0.00 C ATOM 572 C VAL A 34 -12.201 2.761 0.773 1.00 0.00 C ATOM 573 O VAL A 34 -13.245 2.780 0.138 1.00 0.00 O ATOM 574 CB VAL A 34 -12.711 3.985 2.949 1.00 0.00 C ATOM 575 CG1 VAL A 34 -14.150 4.356 2.556 1.00 0.00 C ATOM 576 CG2 VAL A 34 -12.717 2.640 3.693 1.00 0.00 C ATOM 0 H VAL A 34 -12.218 5.974 1.486 1.00 0.00 H new ATOM 0 HA VAL A 34 -10.771 3.683 2.056 1.00 0.00 H new ATOM 0 HB VAL A 34 -12.322 4.768 3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -14.771 4.403 3.451 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -14.153 5.327 2.061 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -14.548 3.601 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -13.373 2.707 4.561 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -13.077 1.857 3.026 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.705 2.401 4.020 1.00 0.00 H new ATOM 586 N ALA A 35 -11.349 1.779 0.712 1.00 0.00 N ATOM 587 CA ALA A 35 -11.578 0.574 -0.139 1.00 0.00 C ATOM 588 C ALA A 35 -12.113 -0.575 0.759 1.00 0.00 C ATOM 589 O ALA A 35 -12.825 -0.323 1.722 1.00 0.00 O ATOM 590 CB ALA A 35 -10.242 0.204 -0.814 1.00 0.00 C ATOM 0 H ALA A 35 -10.473 1.759 1.234 1.00 0.00 H new ATOM 0 HA ALA A 35 -12.318 0.763 -0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -10.383 -0.675 -1.443 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -9.901 1.038 -1.428 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -9.496 -0.013 -0.050 1.00 0.00 H new ATOM 596 N LEU A 36 -11.792 -1.820 0.454 1.00 0.00 N ATOM 597 CA LEU A 36 -12.289 -2.981 1.285 1.00 0.00 C ATOM 598 C LEU A 36 -11.323 -4.182 1.187 1.00 0.00 C ATOM 599 O LEU A 36 -11.054 -4.775 2.218 1.00 0.00 O ATOM 600 CB LEU A 36 -13.706 -3.403 0.829 1.00 0.00 C ATOM 601 CG LEU A 36 -13.764 -3.621 -0.699 1.00 0.00 C ATOM 602 CD1 LEU A 36 -14.155 -5.071 -1.001 1.00 0.00 C ATOM 603 CD2 LEU A 36 -14.800 -2.676 -1.313 1.00 0.00 C ATOM 604 OXT LEU A 36 -10.871 -4.494 0.090 1.00 0.00 O ATOM 0 H LEU A 36 -11.205 -2.084 -0.337 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.333 -2.657 2.325 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -13.996 -4.321 1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -14.426 -2.637 1.116 1.00 0.00 H new ATOM 0 HG LEU A 36 -12.783 -3.415 -1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -14.195 -5.220 -2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -13.415 -5.745 -0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -15.134 -5.281 -0.570 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -14.840 -2.831 -2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -15.780 -2.880 -0.881 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -14.519 -1.644 -1.105 1.00 0.00 H new TER 616 LEU A 36