USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 299 hydrogens (3 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 ASN : amide:sc= -1.81! C(o=-1.6!,f=-9.1!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -145:sc= 0.22 (180deg=-1.41!) USER MOD Set 2.1: A 7 HIS : no HE2:sc= 0.221 K(o=0.58,f=-4.3) USER MOD Set 2.2: A 24 LYS NZ :NH3+ 174:sc= 0.355 (180deg=0.125) USER MOD Single : A 4 GLN : amide:sc= -0.374 X(o=-0.37,f=-0.35) USER MOD Single : A 6 MET CE :methyl -174:sc= -0.654 (180deg=-0.739) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.241 (180deg=-0.411) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.343 F(o=-2,f=-0.34) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.836 F(o=-2.5,f=-0.84) USER MOD Single : A 15 SER OG : rot 62:sc= 0.0816 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.35 K(o=-1.4,f=-2.2!) USER MOD Single : A 30 HIS : no HD1:sc= -0.403 K(o=-0.4,f=-1.3) USER MOD Single : A 31 ASN : amide:sc= -0.382 K(o=-0.38,f=-5.1!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.207 -7.959 8.963 1.00 0.00 C HETATM 2 O ACE A 1 5.615 -7.852 7.820 1.00 0.00 O HETATM 3 CH3 ACE A 1 4.459 -6.802 9.630 1.00 0.00 C HETATM 0 H1 ACE A 1 3.458 -7.130 9.911 1.00 0.00 H new HETATM 0 H2 ACE A 1 5.000 -6.485 10.521 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.386 -5.967 8.934 1.00 0.00 H new ATOM 7 N GLU A 2 5.380 -9.063 9.676 1.00 0.00 N ATOM 8 CA GLU A 2 6.104 -10.271 9.113 1.00 0.00 C ATOM 9 C GLU A 2 5.393 -10.786 7.844 1.00 0.00 C ATOM 10 O GLU A 2 6.041 -11.146 6.877 1.00 0.00 O ATOM 11 CB GLU A 2 6.142 -11.393 10.164 1.00 0.00 C ATOM 12 CG GLU A 2 7.308 -11.163 11.141 1.00 0.00 C ATOM 13 CD GLU A 2 6.854 -10.265 12.300 1.00 0.00 C ATOM 14 OE1 GLU A 2 6.267 -10.784 13.234 1.00 0.00 O ATOM 15 OE2 GLU A 2 7.100 -9.071 12.230 1.00 0.00 O ATOM 0 H GLU A 2 5.047 -9.180 10.633 1.00 0.00 H new ATOM 0 HA GLU A 2 7.120 -9.974 8.855 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.199 -11.422 10.711 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.255 -12.359 9.672 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.663 -12.118 11.528 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.145 -10.700 10.618 1.00 0.00 H new ATOM 22 N ILE A 3 4.071 -10.801 7.842 1.00 0.00 N ATOM 23 CA ILE A 3 3.303 -11.267 6.632 1.00 0.00 C ATOM 24 C ILE A 3 3.054 -10.083 5.667 1.00 0.00 C ATOM 25 O ILE A 3 2.939 -10.289 4.474 1.00 0.00 O ATOM 26 CB ILE A 3 1.950 -11.917 7.027 1.00 0.00 C ATOM 27 CG1 ILE A 3 1.093 -10.958 7.919 1.00 0.00 C ATOM 28 CG2 ILE A 3 2.207 -13.267 7.720 1.00 0.00 C ATOM 29 CD1 ILE A 3 1.221 -11.268 9.426 1.00 0.00 C ATOM 0 H ILE A 3 3.492 -10.509 8.629 1.00 0.00 H new ATOM 0 HA ILE A 3 3.907 -12.024 6.131 1.00 0.00 H new ATOM 0 HB ILE A 3 1.370 -12.099 6.122 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.401 -9.928 7.737 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.046 -11.034 7.625 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.255 -13.721 7.996 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.741 -13.930 7.039 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.807 -13.108 8.616 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.605 -10.571 9.994 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.886 -12.288 9.617 1.00 0.00 H new ATOM 0 HD13 ILE A 3 2.262 -11.164 9.732 1.00 0.00 H new ATOM 41 N GLN A 4 2.970 -8.852 6.173 1.00 0.00 N ATOM 42 CA GLN A 4 2.724 -7.659 5.286 1.00 0.00 C ATOM 43 C GLN A 4 3.949 -7.370 4.392 1.00 0.00 C ATOM 44 O GLN A 4 3.780 -6.976 3.253 1.00 0.00 O ATOM 45 CB GLN A 4 2.413 -6.420 6.140 1.00 0.00 C ATOM 46 CG GLN A 4 1.273 -5.622 5.489 1.00 0.00 C ATOM 47 CD GLN A 4 1.378 -4.144 5.883 1.00 0.00 C ATOM 48 OE1 GLN A 4 1.117 -3.786 7.014 1.00 0.00 O ATOM 49 NE2 GLN A 4 1.747 -3.260 4.994 1.00 0.00 N ATOM 0 H GLN A 4 3.063 -8.632 7.165 1.00 0.00 H new ATOM 0 HA GLN A 4 1.871 -7.887 4.647 1.00 0.00 H new ATOM 0 HB2 GLN A 4 2.130 -6.722 7.148 1.00 0.00 H new ATOM 0 HB3 GLN A 4 3.302 -5.796 6.232 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.320 -5.722 4.405 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.310 -6.024 5.804 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.967 -3.555 4.043 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.815 -2.275 5.251 1.00 0.00 H new ATOM 58 N LEU A 5 5.171 -7.564 4.890 1.00 0.00 N ATOM 59 CA LEU A 5 6.400 -7.302 4.046 1.00 0.00 C ATOM 60 C LEU A 5 6.376 -8.168 2.762 1.00 0.00 C ATOM 61 O LEU A 5 6.832 -7.729 1.719 1.00 0.00 O ATOM 62 CB LEU A 5 7.698 -7.560 4.853 1.00 0.00 C ATOM 63 CG LEU A 5 7.789 -9.017 5.351 1.00 0.00 C ATOM 64 CD1 LEU A 5 8.656 -9.848 4.397 1.00 0.00 C ATOM 65 CD2 LEU A 5 8.428 -9.038 6.743 1.00 0.00 C ATOM 0 H LEU A 5 5.363 -7.890 5.837 1.00 0.00 H new ATOM 0 HA LEU A 5 6.388 -6.252 3.755 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.563 -7.335 4.229 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.735 -6.882 5.706 1.00 0.00 H new ATOM 0 HG LEU A 5 6.785 -9.440 5.390 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.713 -10.875 4.758 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.213 -9.838 3.401 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.659 -9.423 4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.494 -10.067 7.098 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.428 -8.608 6.691 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.818 -8.455 7.432 1.00 0.00 H new ATOM 77 N MET A 6 5.832 -9.377 2.832 1.00 0.00 N ATOM 78 CA MET A 6 5.754 -10.268 1.626 1.00 0.00 C ATOM 79 C MET A 6 4.380 -10.112 0.929 1.00 0.00 C ATOM 80 O MET A 6 4.302 -10.166 -0.286 1.00 0.00 O ATOM 81 CB MET A 6 5.959 -11.731 2.058 1.00 0.00 C ATOM 82 CG MET A 6 6.920 -12.432 1.088 1.00 0.00 C ATOM 83 SD MET A 6 8.591 -12.449 1.789 1.00 0.00 S ATOM 84 CE MET A 6 9.207 -10.952 0.978 1.00 0.00 C ATOM 0 H MET A 6 5.439 -9.779 3.683 1.00 0.00 H new ATOM 0 HA MET A 6 6.535 -9.983 0.921 1.00 0.00 H new ATOM 0 HB2 MET A 6 6.360 -11.767 3.071 1.00 0.00 H new ATOM 0 HB3 MET A 6 5.002 -12.252 2.075 1.00 0.00 H new ATOM 0 HG2 MET A 6 6.583 -13.452 0.901 1.00 0.00 H new ATOM 0 HG3 MET A 6 6.923 -11.916 0.128 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.269 -10.833 1.192 1.00 0.00 H new ATOM 0 HE2 MET A 6 9.061 -11.035 -0.099 1.00 0.00 H new ATOM 0 HE3 MET A 6 8.662 -10.085 1.352 1.00 0.00 H new ATOM 94 N HIS A 7 3.305 -9.921 1.689 1.00 0.00 N ATOM 95 CA HIS A 7 1.933 -9.765 1.087 1.00 0.00 C ATOM 96 C HIS A 7 1.823 -8.400 0.366 1.00 0.00 C ATOM 97 O HIS A 7 1.615 -8.355 -0.836 1.00 0.00 O ATOM 98 CB HIS A 7 0.866 -9.884 2.209 1.00 0.00 C ATOM 99 CG HIS A 7 -0.495 -9.420 1.733 1.00 0.00 C ATOM 100 ND1 HIS A 7 -1.199 -10.076 0.735 1.00 0.00 N ATOM 101 CD2 HIS A 7 -1.278 -8.356 2.104 1.00 0.00 C ATOM 102 CE1 HIS A 7 -2.348 -9.403 0.542 1.00 0.00 C ATOM 103 NE2 HIS A 7 -2.446 -8.347 1.352 1.00 0.00 N ATOM 0 H HIS A 7 3.328 -9.867 2.707 1.00 0.00 H new ATOM 0 HA HIS A 7 1.762 -10.551 0.352 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.802 -10.920 2.543 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.174 -9.290 3.069 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -0.901 -10.915 0.238 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.024 -7.634 2.866 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -3.100 -9.683 -0.181 1.00 0.00 H new ATOM 111 N ASN A 8 1.937 -7.300 1.096 1.00 0.00 N ATOM 112 CA ASN A 8 1.816 -5.944 0.469 1.00 0.00 C ATOM 113 C ASN A 8 2.578 -4.902 1.313 1.00 0.00 C ATOM 114 O ASN A 8 2.083 -4.420 2.321 1.00 0.00 O ATOM 115 CB ASN A 8 0.323 -5.580 0.382 1.00 0.00 C ATOM 116 CG ASN A 8 0.118 -4.450 -0.624 1.00 0.00 C ATOM 117 OD1 ASN A 8 0.179 -3.295 -0.267 1.00 0.00 O ATOM 118 ND2 ASN A 8 -0.123 -4.731 -1.871 1.00 0.00 N ATOM 0 H ASN A 8 2.109 -7.292 2.101 1.00 0.00 H new ATOM 0 HA ASN A 8 2.251 -5.952 -0.531 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.256 -6.454 0.083 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.043 -5.276 1.363 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.260 -3.979 -2.546 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.175 -5.704 -2.174 1.00 0.00 H new ATOM 125 N LEU A 9 3.782 -4.562 0.894 1.00 0.00 N ATOM 126 CA LEU A 9 4.613 -3.555 1.636 1.00 0.00 C ATOM 127 C LEU A 9 5.101 -2.476 0.653 1.00 0.00 C ATOM 128 O LEU A 9 4.773 -1.312 0.809 1.00 0.00 O ATOM 129 CB LEU A 9 5.818 -4.265 2.293 1.00 0.00 C ATOM 130 CG LEU A 9 6.070 -3.745 3.726 1.00 0.00 C ATOM 131 CD1 LEU A 9 6.367 -2.240 3.708 1.00 0.00 C ATOM 132 CD2 LEU A 9 4.849 -4.021 4.620 1.00 0.00 C ATOM 0 H LEU A 9 4.226 -4.946 0.060 1.00 0.00 H new ATOM 0 HA LEU A 9 4.015 -3.083 2.415 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.637 -5.340 2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.709 -4.108 1.686 1.00 0.00 H new ATOM 0 HG LEU A 9 6.934 -4.271 4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.542 -1.891 4.726 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.253 -2.051 3.103 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.517 -1.706 3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.043 -3.649 5.626 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.975 -3.516 4.208 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.663 -5.094 4.660 1.00 0.00 H new ATOM 144 N GLY A 10 5.875 -2.857 -0.355 1.00 0.00 N ATOM 145 CA GLY A 10 6.381 -1.856 -1.351 1.00 0.00 C ATOM 146 C GLY A 10 7.381 -2.512 -2.321 1.00 0.00 C ATOM 147 O GLY A 10 8.562 -2.209 -2.283 1.00 0.00 O ATOM 0 H GLY A 10 6.173 -3.818 -0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.545 -1.438 -1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.862 -1.028 -0.830 1.00 0.00 H new ATOM 151 N LYS A 11 6.914 -3.405 -3.187 1.00 0.00 N ATOM 152 CA LYS A 11 7.845 -4.087 -4.166 1.00 0.00 C ATOM 153 C LYS A 11 8.107 -3.175 -5.397 1.00 0.00 C ATOM 154 O LYS A 11 7.398 -3.219 -6.386 1.00 0.00 O ATOM 155 CB LYS A 11 7.271 -5.465 -4.600 1.00 0.00 C ATOM 156 CG LYS A 11 5.841 -5.340 -5.180 1.00 0.00 C ATOM 157 CD LYS A 11 5.623 -6.378 -6.298 1.00 0.00 C ATOM 158 CE LYS A 11 6.485 -6.052 -7.538 1.00 0.00 C ATOM 159 NZ LYS A 11 5.869 -4.942 -8.328 1.00 0.00 N ATOM 0 H LYS A 11 5.936 -3.687 -3.256 1.00 0.00 H new ATOM 0 HA LYS A 11 8.799 -4.264 -3.670 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.927 -5.912 -5.346 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.257 -6.138 -3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.106 -5.489 -4.389 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.687 -4.335 -5.573 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.874 -7.372 -5.929 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.570 -6.398 -6.579 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.490 -5.769 -7.225 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.584 -6.940 -8.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.178 -5.008 -9.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.833 -5.017 -8.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.167 -4.027 -7.933 1.00 0.00 H new ATOM 173 N HIS A 12 9.151 -2.351 -5.332 1.00 0.00 N ATOM 174 CA HIS A 12 9.522 -1.409 -6.467 1.00 0.00 C ATOM 175 C HIS A 12 8.443 -0.307 -6.567 1.00 0.00 C ATOM 176 O HIS A 12 8.468 0.614 -5.768 1.00 0.00 O ATOM 177 CB HIS A 12 9.734 -2.171 -7.817 1.00 0.00 C ATOM 178 CG HIS A 12 10.531 -3.430 -7.605 1.00 0.00 C ATOM 179 ND1 HIS A 12 10.157 -4.666 -7.149 1.00 0.00 N flip ATOM 180 CD2 HIS A 12 11.885 -3.518 -7.880 1.00 0.00 C flip ATOM 181 CE1 HIS A 12 11.257 -5.516 -7.140 1.00 0.00 C flip ATOM 182 NE2 HIS A 12 12.274 -4.774 -7.588 1.00 0.00 N flip ATOM 0 H HIS A 12 9.772 -2.292 -4.525 1.00 0.00 H new ATOM 0 HA HIS A 12 10.482 -0.941 -6.251 1.00 0.00 H new ATOM 0 HB2 HIS A 12 8.767 -2.418 -8.255 1.00 0.00 H new ATOM 0 HB3 HIS A 12 10.250 -1.524 -8.527 1.00 0.00 H new ATOM 0 HD2 HIS A 12 12.513 -2.726 -8.259 1.00 0.00 H new ATOM 0 HE1 HIS A 12 11.284 -6.552 -6.837 1.00 0.00 H new ATOM 0 HE2 HIS A 12 13.229 -5.117 -7.696 1.00 0.00 H new ATOM 190 N LEU A 13 7.453 -0.420 -7.469 1.00 0.00 N ATOM 191 CA LEU A 13 6.307 0.595 -7.542 1.00 0.00 C ATOM 192 C LEU A 13 6.868 1.971 -7.696 1.00 0.00 C ATOM 193 O LEU A 13 6.653 2.876 -6.892 1.00 0.00 O ATOM 194 CB LEU A 13 5.429 0.535 -6.287 1.00 0.00 C ATOM 195 CG LEU A 13 5.641 -0.775 -5.606 1.00 0.00 C ATOM 196 CD1 LEU A 13 5.372 -0.626 -4.149 1.00 0.00 C ATOM 197 CD2 LEU A 13 4.806 -1.859 -6.274 1.00 0.00 C ATOM 0 H LEU A 13 7.393 -1.172 -8.155 1.00 0.00 H new ATOM 0 HA LEU A 13 5.686 0.347 -8.403 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.680 1.354 -5.613 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.379 0.654 -6.556 1.00 0.00 H new ATOM 0 HG LEU A 13 6.679 -1.092 -5.705 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.527 -1.583 -3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.050 0.116 -3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.342 -0.302 -4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.971 -2.810 -5.767 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.750 -1.594 -6.214 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.098 -1.951 -7.320 1.00 0.00 H new ATOM 209 N ASN A 14 7.606 2.121 -8.727 1.00 0.00 N ATOM 210 CA ASN A 14 8.246 3.418 -8.982 1.00 0.00 C ATOM 211 C ASN A 14 7.230 4.330 -9.720 1.00 0.00 C ATOM 212 O ASN A 14 7.367 5.541 -9.715 1.00 0.00 O ATOM 213 CB ASN A 14 9.576 3.209 -9.761 1.00 0.00 C ATOM 214 CG ASN A 14 10.209 1.838 -9.375 1.00 0.00 C ATOM 215 OD1 ASN A 14 10.148 1.420 -8.122 1.00 0.00 O flip ATOM 216 ND2 ASN A 14 10.749 1.149 -10.213 1.00 0.00 N flip ATOM 0 H ASN A 14 7.800 1.395 -9.417 1.00 0.00 H new ATOM 0 HA ASN A 14 8.519 3.916 -8.052 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.388 3.243 -10.834 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.271 4.017 -9.534 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.798 1.468 -11.181 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.154 0.250 -9.951 1.00 0.00 H new ATOM 223 N SER A 15 6.179 3.734 -10.307 1.00 0.00 N ATOM 224 CA SER A 15 5.100 4.502 -11.005 1.00 0.00 C ATOM 225 C SER A 15 4.045 3.526 -11.552 1.00 0.00 C ATOM 226 O SER A 15 2.861 3.732 -11.346 1.00 0.00 O ATOM 227 CB SER A 15 5.680 5.325 -12.163 1.00 0.00 C ATOM 228 OG SER A 15 5.612 6.708 -11.836 1.00 0.00 O ATOM 0 H SER A 15 6.041 2.723 -10.319 1.00 0.00 H new ATOM 0 HA SER A 15 4.641 5.182 -10.288 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.714 5.034 -12.349 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.123 5.128 -13.079 1.00 0.00 H new ATOM 0 HG SER A 15 6.156 6.883 -11.040 1.00 0.00 H new ATOM 234 N MET A 16 4.466 2.474 -12.248 1.00 0.00 N ATOM 235 CA MET A 16 3.487 1.489 -12.821 1.00 0.00 C ATOM 236 C MET A 16 3.316 0.240 -11.916 1.00 0.00 C ATOM 237 O MET A 16 2.379 -0.518 -12.119 1.00 0.00 O ATOM 238 CB MET A 16 3.941 1.071 -14.227 1.00 0.00 C ATOM 239 CG MET A 16 2.751 0.516 -15.019 1.00 0.00 C ATOM 240 SD MET A 16 2.966 0.890 -16.778 1.00 0.00 S ATOM 241 CE MET A 16 4.012 -0.529 -17.191 1.00 0.00 C ATOM 0 H MET A 16 5.446 2.264 -12.438 1.00 0.00 H new ATOM 0 HA MET A 16 2.515 1.978 -12.878 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.369 1.927 -14.749 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.725 0.317 -14.156 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.674 -0.561 -14.872 1.00 0.00 H new ATOM 0 HG3 MET A 16 1.822 0.954 -14.654 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.268 -0.496 -18.250 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.924 -0.494 -16.595 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.474 -1.452 -16.977 1.00 0.00 H new ATOM 251 N GLU A 17 4.124 0.044 -10.879 1.00 0.00 N ATOM 252 CA GLU A 17 3.868 -1.095 -9.948 1.00 0.00 C ATOM 253 C GLU A 17 3.048 -0.479 -8.786 1.00 0.00 C ATOM 254 O GLU A 17 2.234 -1.139 -8.191 1.00 0.00 O ATOM 255 CB GLU A 17 5.170 -1.758 -9.436 1.00 0.00 C ATOM 256 CG GLU A 17 6.388 -1.468 -10.340 1.00 0.00 C ATOM 257 CD GLU A 17 6.248 -2.200 -11.681 1.00 0.00 C ATOM 258 OE1 GLU A 17 6.407 -3.410 -11.693 1.00 0.00 O ATOM 259 OE2 GLU A 17 5.988 -1.536 -12.672 1.00 0.00 O ATOM 0 H GLU A 17 4.934 0.621 -10.651 1.00 0.00 H new ATOM 0 HA GLU A 17 3.335 -1.902 -10.452 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.380 -1.403 -8.427 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.021 -2.836 -9.370 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.474 -0.395 -10.512 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.303 -1.785 -9.840 1.00 0.00 H new ATOM 266 N ARG A 18 3.244 0.827 -8.530 1.00 0.00 N ATOM 267 CA ARG A 18 2.511 1.622 -7.495 1.00 0.00 C ATOM 268 C ARG A 18 1.034 1.675 -7.839 1.00 0.00 C ATOM 269 O ARG A 18 0.176 1.554 -7.001 1.00 0.00 O ATOM 270 CB ARG A 18 3.136 3.052 -7.542 1.00 0.00 C ATOM 271 CG ARG A 18 2.142 4.199 -7.826 1.00 0.00 C ATOM 272 CD ARG A 18 2.906 5.391 -8.386 1.00 0.00 C ATOM 273 NE ARG A 18 2.499 6.644 -7.682 1.00 0.00 N ATOM 274 CZ ARG A 18 3.349 7.631 -7.562 1.00 0.00 C ATOM 275 NH1 ARG A 18 3.495 8.490 -8.543 1.00 0.00 N ATOM 276 NH2 ARG A 18 4.052 7.754 -6.462 1.00 0.00 N ATOM 0 H ARG A 18 3.929 1.383 -9.042 1.00 0.00 H new ATOM 0 HA ARG A 18 2.598 1.182 -6.501 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.627 3.247 -6.589 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.911 3.067 -8.309 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.382 3.872 -8.536 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.622 4.482 -6.911 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.978 5.232 -8.269 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.712 5.487 -9.454 1.00 0.00 H new ATOM 0 HE ARG A 18 1.559 6.730 -7.295 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.946 8.387 -9.397 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.157 9.261 -8.452 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.935 7.082 -5.704 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.716 8.522 -6.364 1.00 0.00 H new ATOM 290 N VAL A 19 0.784 1.921 -9.080 1.00 0.00 N ATOM 291 CA VAL A 19 -0.593 2.068 -9.610 1.00 0.00 C ATOM 292 C VAL A 19 -1.404 0.765 -9.340 1.00 0.00 C ATOM 293 O VAL A 19 -2.513 0.826 -8.839 1.00 0.00 O ATOM 294 CB VAL A 19 -0.501 2.433 -11.118 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.548 1.577 -11.785 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.856 2.262 -11.821 1.00 0.00 C ATOM 0 H VAL A 19 1.511 2.032 -9.786 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.129 2.872 -9.106 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.218 3.482 -11.199 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.610 1.835 -12.842 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.514 1.751 -11.312 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.278 0.526 -11.684 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.756 2.526 -12.874 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.182 1.225 -11.736 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.594 2.914 -11.353 1.00 0.00 H new ATOM 306 N GLU A 20 -0.820 -0.398 -9.608 1.00 0.00 N ATOM 307 CA GLU A 20 -1.508 -1.712 -9.314 1.00 0.00 C ATOM 308 C GLU A 20 -1.377 -2.009 -7.805 1.00 0.00 C ATOM 309 O GLU A 20 -2.284 -2.542 -7.189 1.00 0.00 O ATOM 310 CB GLU A 20 -0.846 -2.848 -10.117 1.00 0.00 C ATOM 311 CG GLU A 20 -0.880 -2.548 -11.631 1.00 0.00 C ATOM 312 CD GLU A 20 -2.315 -2.250 -12.101 1.00 0.00 C ATOM 313 OE1 GLU A 20 -3.123 -3.167 -12.120 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.578 -1.107 -12.429 1.00 0.00 O ATOM 0 H GLU A 20 0.109 -0.489 -10.020 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.558 -1.646 -9.598 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.186 -2.975 -9.791 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.361 -3.788 -9.917 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.237 -1.696 -11.851 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.482 -3.399 -12.183 1.00 0.00 H new ATOM 321 N TRP A 21 -0.257 -1.608 -7.215 1.00 0.00 N ATOM 322 CA TRP A 21 0.008 -1.764 -5.747 1.00 0.00 C ATOM 323 C TRP A 21 -1.089 -1.051 -4.976 1.00 0.00 C ATOM 324 O TRP A 21 -1.563 -1.536 -3.968 1.00 0.00 O ATOM 325 CB TRP A 21 1.335 -1.040 -5.441 1.00 0.00 C ATOM 326 CG TRP A 21 1.655 -0.995 -3.977 1.00 0.00 C ATOM 327 CD1 TRP A 21 1.524 -2.020 -3.115 1.00 0.00 C ATOM 328 CD2 TRP A 21 2.154 0.130 -3.203 1.00 0.00 C ATOM 329 NE1 TRP A 21 1.923 -1.607 -1.859 1.00 0.00 N ATOM 330 CE2 TRP A 21 2.320 -0.286 -1.863 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.480 1.460 -3.534 1.00 0.00 C ATOM 332 CZ2 TRP A 21 2.793 0.582 -0.881 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.954 2.334 -2.545 1.00 0.00 C ATOM 334 CH2 TRP A 21 3.110 1.896 -1.222 1.00 0.00 C ATOM 0 H TRP A 21 0.508 -1.162 -7.721 1.00 0.00 H new ATOM 0 HA TRP A 21 0.047 -2.818 -5.471 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.146 -1.542 -5.969 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.284 -0.022 -5.827 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.165 -3.007 -3.365 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.924 -2.204 -1.032 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.365 1.807 -4.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.913 0.240 0.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.201 3.353 -2.804 1.00 0.00 H new ATOM 0 HH2 TRP A 21 3.476 2.577 -0.467 1.00 0.00 H new ATOM 345 N LEU A 22 -1.442 0.128 -5.448 1.00 0.00 N ATOM 346 CA LEU A 22 -2.456 0.951 -4.774 1.00 0.00 C ATOM 347 C LEU A 22 -3.808 0.226 -4.727 1.00 0.00 C ATOM 348 O LEU A 22 -4.513 0.303 -3.737 1.00 0.00 O ATOM 349 CB LEU A 22 -2.587 2.312 -5.494 1.00 0.00 C ATOM 350 CG LEU A 22 -1.886 3.444 -4.713 1.00 0.00 C ATOM 351 CD1 LEU A 22 -2.646 3.731 -3.412 1.00 0.00 C ATOM 352 CD2 LEU A 22 -0.429 3.073 -4.381 1.00 0.00 C ATOM 0 H LEU A 22 -1.050 0.546 -6.292 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.139 1.125 -3.746 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.156 2.238 -6.492 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.642 2.556 -5.620 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.882 4.333 -5.343 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.145 4.531 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.666 4.035 -3.646 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.668 2.831 -2.797 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.038 3.890 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.413 2.169 -3.771 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.121 2.897 -5.305 1.00 0.00 H new ATOM 364 N ARG A 23 -4.141 -0.506 -5.777 1.00 0.00 N ATOM 365 CA ARG A 23 -5.414 -1.302 -5.815 1.00 0.00 C ATOM 366 C ARG A 23 -5.418 -2.270 -4.613 1.00 0.00 C ATOM 367 O ARG A 23 -6.343 -2.282 -3.818 1.00 0.00 O ATOM 368 CB ARG A 23 -5.427 -2.114 -7.111 1.00 0.00 C ATOM 369 CG ARG A 23 -6.607 -1.711 -7.997 1.00 0.00 C ATOM 370 CD ARG A 23 -6.498 -2.426 -9.350 1.00 0.00 C ATOM 371 NE ARG A 23 -5.251 -1.997 -10.063 1.00 0.00 N ATOM 372 CZ ARG A 23 -5.261 -0.946 -10.841 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.751 -1.038 -12.052 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.771 0.189 -10.410 1.00 0.00 N ATOM 0 H ARG A 23 -3.572 -0.583 -6.620 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.285 -0.648 -5.770 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.493 -1.960 -7.651 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.489 -3.177 -6.878 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.547 -1.972 -7.510 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.613 -0.631 -8.144 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.486 -3.505 -9.199 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.372 -2.199 -9.961 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.389 -2.528 -9.940 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.123 -1.927 -12.385 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.761 -0.220 -12.662 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.382 0.252 -9.469 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.778 1.010 -11.015 1.00 0.00 H new ATOM 388 N LYS A 24 -4.351 -3.052 -4.476 1.00 0.00 N ATOM 389 CA LYS A 24 -4.213 -4.012 -3.329 1.00 0.00 C ATOM 390 C LYS A 24 -4.092 -3.223 -2.005 1.00 0.00 C ATOM 391 O LYS A 24 -4.679 -3.608 -1.013 1.00 0.00 O ATOM 392 CB LYS A 24 -2.966 -4.885 -3.541 1.00 0.00 C ATOM 393 CG LYS A 24 -3.262 -6.337 -3.141 1.00 0.00 C ATOM 394 CD LYS A 24 -3.119 -6.503 -1.618 1.00 0.00 C ATOM 395 CE LYS A 24 -4.442 -7.000 -1.019 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.675 -6.349 0.302 1.00 0.00 N ATOM 0 H LYS A 24 -3.564 -3.058 -5.125 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.093 -4.653 -3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.657 -4.843 -4.586 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.137 -4.498 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.270 -6.610 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.577 -7.011 -3.655 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.320 -7.210 -1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.839 -5.552 -1.165 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.266 -6.774 -1.696 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.414 -8.083 -0.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.617 -6.610 0.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.951 -6.666 0.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.619 -5.316 0.195 1.00 0.00 H new ATOM 410 N LYS A 25 -3.362 -2.104 -2.007 1.00 0.00 N ATOM 411 CA LYS A 25 -3.218 -1.235 -0.777 1.00 0.00 C ATOM 412 C LYS A 25 -4.619 -0.830 -0.277 1.00 0.00 C ATOM 413 O LYS A 25 -4.872 -0.829 0.916 1.00 0.00 O ATOM 414 CB LYS A 25 -2.422 0.036 -1.127 1.00 0.00 C ATOM 415 CG LYS A 25 -0.920 -0.191 -0.907 1.00 0.00 C ATOM 416 CD LYS A 25 -0.481 0.455 0.421 1.00 0.00 C ATOM 417 CE LYS A 25 0.146 -0.596 1.354 1.00 0.00 C ATOM 418 NZ LYS A 25 -0.895 -1.560 1.839 1.00 0.00 N ATOM 0 H LYS A 25 -2.857 -1.759 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.691 -1.791 -0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.605 0.312 -2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.764 0.867 -0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.703 -1.259 -0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.354 0.237 -1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.238 1.250 0.224 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.340 0.916 0.909 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.932 -1.136 0.826 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.615 -0.101 2.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.678 -1.843 2.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.830 -1.105 1.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.900 -2.402 1.228 1.00 0.00 H new ATOM 432 N LEU A 26 -5.536 -0.532 -1.196 1.00 0.00 N ATOM 433 CA LEU A 26 -6.943 -0.180 -0.812 1.00 0.00 C ATOM 434 C LEU A 26 -7.571 -1.395 -0.101 1.00 0.00 C ATOM 435 O LEU A 26 -8.219 -1.245 0.912 1.00 0.00 O ATOM 436 CB LEU A 26 -7.754 0.161 -2.074 1.00 0.00 C ATOM 437 CG LEU A 26 -9.107 0.776 -1.682 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.066 2.293 -1.884 1.00 0.00 C ATOM 439 CD2 LEU A 26 -10.215 0.177 -2.553 1.00 0.00 C ATOM 0 H LEU A 26 -5.356 -0.521 -2.200 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.946 0.685 -0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.195 0.859 -2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.913 -0.739 -2.668 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.308 0.557 -0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.028 2.723 -1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.282 2.722 -1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.860 2.515 -2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.174 0.614 -2.274 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.010 0.392 -3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.251 -0.902 -2.404 1.00 0.00 H new ATOM 451 N GLN A 27 -7.345 -2.596 -0.617 1.00 0.00 N ATOM 452 CA GLN A 27 -7.887 -3.843 0.029 1.00 0.00 C ATOM 453 C GLN A 27 -7.230 -4.062 1.412 1.00 0.00 C ATOM 454 O GLN A 27 -7.858 -4.593 2.305 1.00 0.00 O ATOM 455 CB GLN A 27 -7.593 -5.063 -0.857 1.00 0.00 C ATOM 456 CG GLN A 27 -8.365 -4.963 -2.182 1.00 0.00 C ATOM 457 CD GLN A 27 -7.536 -5.582 -3.320 1.00 0.00 C ATOM 458 OE1 GLN A 27 -7.013 -6.672 -3.189 1.00 0.00 O ATOM 459 NE2 GLN A 27 -7.393 -4.931 -4.443 1.00 0.00 N ATOM 0 H GLN A 27 -6.803 -2.760 -1.465 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.964 -3.725 0.152 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.523 -5.126 -1.056 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.874 -5.977 -0.333 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.321 -5.479 -2.095 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.585 -3.919 -2.407 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.828 -4.016 -4.561 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.846 -5.337 -5.202 1.00 0.00 H new ATOM 468 N ASP A 28 -5.975 -3.647 1.589 1.00 0.00 N ATOM 469 CA ASP A 28 -5.264 -3.816 2.911 1.00 0.00 C ATOM 470 C ASP A 28 -5.983 -3.040 4.047 1.00 0.00 C ATOM 471 O ASP A 28 -5.771 -3.340 5.210 1.00 0.00 O ATOM 472 CB ASP A 28 -3.815 -3.303 2.788 1.00 0.00 C ATOM 473 CG ASP A 28 -2.948 -4.317 2.029 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.664 -5.366 2.581 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.580 -4.025 0.907 1.00 0.00 O ATOM 0 H ASP A 28 -5.416 -3.196 0.864 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.271 -4.877 3.162 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.805 -2.345 2.267 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.399 -3.131 3.780 1.00 0.00 H new ATOM 480 N VAL A 29 -6.818 -2.050 3.730 1.00 0.00 N ATOM 481 CA VAL A 29 -7.533 -1.272 4.803 1.00 0.00 C ATOM 482 C VAL A 29 -9.045 -1.180 4.475 1.00 0.00 C ATOM 483 O VAL A 29 -9.875 -1.563 5.281 1.00 0.00 O ATOM 484 CB VAL A 29 -6.932 0.149 4.909 1.00 0.00 C ATOM 485 CG1 VAL A 29 -7.610 0.923 6.049 1.00 0.00 C ATOM 486 CG2 VAL A 29 -5.424 0.068 5.188 1.00 0.00 C ATOM 0 H VAL A 29 -7.028 -1.756 2.776 1.00 0.00 H new ATOM 0 HA VAL A 29 -7.408 -1.786 5.756 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.100 0.666 3.964 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.180 1.922 6.116 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.679 1.000 5.851 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.453 0.396 6.990 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.013 1.075 5.260 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.255 -0.461 6.126 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.932 -0.467 4.376 1.00 0.00 H new ATOM 496 N HIS A 30 -9.392 -0.662 3.302 1.00 0.00 N ATOM 497 CA HIS A 30 -10.842 -0.516 2.885 1.00 0.00 C ATOM 498 C HIS A 30 -11.505 -1.899 2.783 1.00 0.00 C ATOM 499 O HIS A 30 -12.529 -2.140 3.398 1.00 0.00 O ATOM 500 CB HIS A 30 -10.934 0.190 1.518 1.00 0.00 C ATOM 501 CG HIS A 30 -10.448 1.612 1.633 1.00 0.00 C ATOM 502 ND1 HIS A 30 -9.109 1.950 1.500 1.00 0.00 N ATOM 503 CD2 HIS A 30 -11.109 2.791 1.873 1.00 0.00 C ATOM 504 CE1 HIS A 30 -9.008 3.280 1.664 1.00 0.00 C ATOM 505 NE2 HIS A 30 -10.197 3.843 1.893 1.00 0.00 N ATOM 0 H HIS A 30 -8.722 -0.331 2.608 1.00 0.00 H new ATOM 0 HA HIS A 30 -11.358 0.081 3.637 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.337 -0.348 0.782 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -11.964 0.178 1.163 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -12.174 2.888 2.023 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.078 3.827 1.616 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -10.395 4.831 2.049 1.00 0.00 H new ATOM 513 N ASN A 31 -10.908 -2.813 2.033 1.00 0.00 N ATOM 514 CA ASN A 31 -11.471 -4.206 1.900 1.00 0.00 C ATOM 515 C ASN A 31 -10.752 -5.111 2.902 1.00 0.00 C ATOM 516 O ASN A 31 -10.303 -6.202 2.563 1.00 0.00 O ATOM 517 CB ASN A 31 -11.284 -4.725 0.453 1.00 0.00 C ATOM 518 CG ASN A 31 -11.688 -3.647 -0.567 1.00 0.00 C ATOM 519 OD1 ASN A 31 -10.846 -2.938 -1.080 1.00 0.00 O ATOM 520 ND2 ASN A 31 -12.946 -3.489 -0.878 1.00 0.00 N ATOM 0 H ASN A 31 -10.050 -2.650 1.506 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.540 -4.202 2.112 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.244 -5.011 0.295 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.887 -5.620 0.302 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.219 -2.772 -1.550 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -13.656 -4.083 -0.449 1.00 0.00 H new ATOM 527 N PHE A 32 -10.649 -4.670 4.155 1.00 0.00 N ATOM 528 CA PHE A 32 -9.974 -5.507 5.170 1.00 0.00 C ATOM 529 C PHE A 32 -11.004 -6.332 5.958 1.00 0.00 C ATOM 530 O PHE A 32 -11.983 -6.767 5.366 1.00 0.00 O ATOM 531 CB PHE A 32 -9.030 -4.675 6.054 1.00 0.00 C ATOM 532 CG PHE A 32 -7.793 -5.520 6.289 1.00 0.00 C ATOM 533 CD1 PHE A 32 -7.079 -6.033 5.193 1.00 0.00 C ATOM 534 CD2 PHE A 32 -7.391 -5.837 7.586 1.00 0.00 C ATOM 535 CE1 PHE A 32 -5.971 -6.845 5.393 1.00 0.00 C ATOM 536 CE2 PHE A 32 -6.282 -6.658 7.788 1.00 0.00 C ATOM 537 CZ PHE A 32 -5.569 -7.163 6.692 1.00 0.00 C ATOM 0 H PHE A 32 -11.006 -3.776 4.492 1.00 0.00 H new ATOM 0 HA PHE A 32 -9.328 -6.225 4.665 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -8.770 -3.736 5.565 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -9.510 -4.420 6.999 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.394 -5.794 4.188 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -7.937 -5.448 8.432 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.422 -7.230 4.547 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.971 -6.906 8.792 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.710 -7.797 6.852 1.00 0.00 H new ATOM 547 N VAL A 33 -10.749 -6.675 7.237 1.00 0.00 N ATOM 548 CA VAL A 33 -11.670 -7.627 7.977 1.00 0.00 C ATOM 549 C VAL A 33 -11.705 -8.893 7.065 1.00 0.00 C ATOM 550 O VAL A 33 -12.745 -9.467 6.777 1.00 0.00 O ATOM 551 CB VAL A 33 -13.084 -7.013 8.164 1.00 0.00 C ATOM 552 CG1 VAL A 33 -13.883 -7.846 9.174 1.00 0.00 C ATOM 553 CG2 VAL A 33 -12.975 -5.571 8.690 1.00 0.00 C ATOM 0 H VAL A 33 -9.954 -6.336 7.779 1.00 0.00 H new ATOM 0 HA VAL A 33 -11.324 -7.851 8.986 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.589 -7.011 7.198 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -14.874 -7.411 9.301 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -13.980 -8.868 8.807 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -13.364 -7.852 10.132 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -13.974 -5.153 8.816 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -12.458 -5.572 9.650 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -12.416 -4.965 7.977 1.00 0.00 H new ATOM 563 N ALA A 34 -10.530 -9.218 6.517 1.00 0.00 N ATOM 564 CA ALA A 34 -10.378 -10.298 5.512 1.00 0.00 C ATOM 565 C ALA A 34 -9.089 -11.098 5.798 1.00 0.00 C ATOM 566 O ALA A 34 -9.137 -12.303 5.984 1.00 0.00 O ATOM 567 CB ALA A 34 -10.271 -9.578 4.149 1.00 0.00 C ATOM 0 H ALA A 34 -9.655 -8.748 6.750 1.00 0.00 H new ATOM 0 HA ALA A 34 -11.211 -11.001 5.532 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.156 -10.316 3.355 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.175 -8.995 3.974 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.406 -8.914 4.155 1.00 0.00 H new ATOM 573 N LEU A 35 -7.945 -10.423 5.838 1.00 0.00 N ATOM 574 CA LEU A 35 -6.638 -11.110 6.116 1.00 0.00 C ATOM 575 C LEU A 35 -6.339 -11.061 7.629 1.00 0.00 C ATOM 576 O LEU A 35 -6.375 -9.977 8.203 1.00 0.00 O ATOM 577 CB LEU A 35 -5.514 -10.406 5.328 1.00 0.00 C ATOM 578 CG LEU A 35 -4.445 -11.422 4.900 1.00 0.00 C ATOM 579 CD1 LEU A 35 -3.763 -10.937 3.617 1.00 0.00 C ATOM 580 CD2 LEU A 35 -3.392 -11.566 6.007 1.00 0.00 C ATOM 581 OXT LEU A 35 -6.080 -12.112 8.189 1.00 0.00 O ATOM 0 H LEU A 35 -7.870 -9.417 5.687 1.00 0.00 H new ATOM 0 HA LEU A 35 -6.696 -12.152 5.802 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.930 -9.914 4.449 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.061 -9.629 5.944 1.00 0.00 H new ATOM 0 HG LEU A 35 -4.920 -12.387 4.723 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -3.004 -11.658 3.313 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.506 -10.837 2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.293 -9.970 3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.636 -12.288 5.698 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.919 -10.600 6.188 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.872 -11.912 6.923 1.00 0.00 H new TER 593 LEU A 35