USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=6 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 4 GLN : amide:sc= -0.0283 K(o=0.65,f=-3.5!) USER MOD Set 1.2: A 24 LYS NZ :NH3+ -165:sc= 0.674 (180deg=0.323) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.028) USER MOD Single : A 8 ASN : amide:sc= 0.555 K(o=0.55,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= 0.665 (180deg=0.171) USER MOD Single : A 12 HIS : no HE2:sc= -0.0333 K(o=-0.033,f=-1.8!) USER MOD Single : A 14 ASN : amide:sc= -1.72 K(o=-1.7,f=-0.2) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 162:sc= 0 (180deg=-0.465) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.865 K(o=-0.87,f=-2.6!) USER MOD Single : A 30 HIS : no HE2:sc= -2.81! C(o=-2.8!,f=-7.6!) USER MOD Single : A 31 ASN : amide:sc= -0.727 K(o=-0.73,f=0.52) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.351 -12.700 1.074 1.00 0.00 C HETATM 2 O ACE A 1 5.082 -11.789 1.421 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.676 -13.596 2.117 1.00 0.00 C HETATM 0 H1 ACE A 1 2.593 -13.526 2.011 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.989 -14.629 1.967 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.964 -13.271 3.117 1.00 0.00 H new ATOM 7 N GLU A 2 4.107 -12.959 -0.198 1.00 0.00 N ATOM 8 CA GLU A 2 4.729 -12.133 -1.291 1.00 0.00 C ATOM 9 C GLU A 2 3.728 -11.067 -1.764 1.00 0.00 C ATOM 10 O GLU A 2 4.015 -9.885 -1.696 1.00 0.00 O ATOM 11 CB GLU A 2 5.134 -13.048 -2.463 1.00 0.00 C ATOM 12 CG GLU A 2 6.610 -13.468 -2.317 1.00 0.00 C ATOM 13 CD GLU A 2 6.818 -14.262 -1.017 1.00 0.00 C ATOM 14 OE1 GLU A 2 6.428 -15.418 -0.979 1.00 0.00 O ATOM 15 OE2 GLU A 2 7.359 -13.694 -0.082 1.00 0.00 O ATOM 0 H GLU A 2 3.501 -13.711 -0.525 1.00 0.00 H new ATOM 0 HA GLU A 2 5.620 -11.634 -0.911 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.496 -13.932 -2.483 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.987 -12.527 -3.409 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.908 -14.075 -3.172 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.247 -12.584 -2.316 1.00 0.00 H new ATOM 22 N ILE A 3 2.549 -11.470 -2.225 1.00 0.00 N ATOM 23 CA ILE A 3 1.520 -10.465 -2.687 1.00 0.00 C ATOM 24 C ILE A 3 1.053 -9.617 -1.488 1.00 0.00 C ATOM 25 O ILE A 3 1.040 -10.089 -0.361 1.00 0.00 O ATOM 26 CB ILE A 3 0.301 -11.159 -3.343 1.00 0.00 C ATOM 27 CG1 ILE A 3 -0.345 -12.168 -2.375 1.00 0.00 C ATOM 28 CG2 ILE A 3 0.744 -11.891 -4.615 1.00 0.00 C ATOM 29 CD1 ILE A 3 -1.864 -12.185 -2.580 1.00 0.00 C ATOM 0 H ILE A 3 2.261 -12.446 -2.299 1.00 0.00 H new ATOM 0 HA ILE A 3 1.985 -9.825 -3.437 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.434 -10.393 -3.592 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.065 -13.163 -2.546 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.111 -11.899 -1.345 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.117 -12.378 -5.073 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.172 -11.175 -5.317 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.493 -12.642 -4.361 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.316 -12.900 -1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.268 -11.191 -2.387 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.089 -12.475 -3.606 1.00 0.00 H new ATOM 41 N GLN A 4 0.682 -8.369 -1.744 1.00 0.00 N ATOM 42 CA GLN A 4 0.212 -7.406 -0.664 1.00 0.00 C ATOM 43 C GLN A 4 1.408 -6.943 0.203 1.00 0.00 C ATOM 44 O GLN A 4 1.697 -5.760 0.263 1.00 0.00 O ATOM 45 CB GLN A 4 -0.877 -8.038 0.231 1.00 0.00 C ATOM 46 CG GLN A 4 -2.030 -8.572 -0.634 1.00 0.00 C ATOM 47 CD GLN A 4 -2.835 -9.610 0.154 1.00 0.00 C ATOM 48 OE1 GLN A 4 -3.958 -9.357 0.538 1.00 0.00 O ATOM 49 NE2 GLN A 4 -2.312 -10.780 0.410 1.00 0.00 N ATOM 0 H GLN A 4 0.685 -7.966 -2.681 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.226 -6.542 -1.164 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.449 -8.849 0.820 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.254 -7.297 0.936 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.679 -7.751 -0.938 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.635 -9.021 -1.545 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.368 -10.998 0.090 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.847 -11.475 0.930 1.00 0.00 H new ATOM 58 N LEU A 5 2.103 -7.868 0.866 1.00 0.00 N ATOM 59 CA LEU A 5 3.289 -7.513 1.730 1.00 0.00 C ATOM 60 C LEU A 5 4.367 -6.798 0.893 1.00 0.00 C ATOM 61 O LEU A 5 4.835 -5.741 1.276 1.00 0.00 O ATOM 62 CB LEU A 5 3.883 -8.800 2.337 1.00 0.00 C ATOM 63 CG LEU A 5 4.899 -8.449 3.434 1.00 0.00 C ATOM 64 CD1 LEU A 5 4.161 -8.126 4.733 1.00 0.00 C ATOM 65 CD2 LEU A 5 5.838 -9.638 3.663 1.00 0.00 C ATOM 0 H LEU A 5 1.889 -8.865 0.839 1.00 0.00 H new ATOM 0 HA LEU A 5 2.959 -6.845 2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.086 -9.416 2.753 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.367 -9.389 1.558 1.00 0.00 H new ATOM 0 HG LEU A 5 5.480 -7.581 3.122 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.884 -7.877 5.510 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.495 -7.278 4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.577 -8.992 5.045 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.559 -9.388 4.442 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.257 -10.507 3.972 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.368 -9.867 2.738 1.00 0.00 H new ATOM 77 N MET A 6 4.748 -7.366 -0.245 1.00 0.00 N ATOM 78 CA MET A 6 5.789 -6.727 -1.137 1.00 0.00 C ATOM 79 C MET A 6 5.312 -5.332 -1.599 1.00 0.00 C ATOM 80 O MET A 6 6.108 -4.411 -1.686 1.00 0.00 O ATOM 81 CB MET A 6 6.045 -7.615 -2.367 1.00 0.00 C ATOM 82 CG MET A 6 6.879 -8.841 -1.967 1.00 0.00 C ATOM 83 SD MET A 6 8.631 -8.392 -1.885 1.00 0.00 S ATOM 84 CE MET A 6 9.244 -10.001 -1.324 1.00 0.00 C ATOM 0 H MET A 6 4.378 -8.250 -0.593 1.00 0.00 H new ATOM 0 HA MET A 6 6.714 -6.619 -0.570 1.00 0.00 H new ATOM 0 HB2 MET A 6 5.096 -7.935 -2.798 1.00 0.00 H new ATOM 0 HB3 MET A 6 6.568 -7.045 -3.135 1.00 0.00 H new ATOM 0 HG2 MET A 6 6.546 -9.219 -1.001 1.00 0.00 H new ATOM 0 HG3 MET A 6 6.733 -9.643 -2.691 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.326 -9.956 -1.203 1.00 0.00 H new ATOM 0 HE2 MET A 6 8.783 -10.253 -0.369 1.00 0.00 H new ATOM 0 HE3 MET A 6 8.993 -10.763 -2.061 1.00 0.00 H new ATOM 94 N HIS A 7 4.017 -5.170 -1.864 1.00 0.00 N ATOM 95 CA HIS A 7 3.468 -3.829 -2.287 1.00 0.00 C ATOM 96 C HIS A 7 3.652 -2.833 -1.125 1.00 0.00 C ATOM 97 O HIS A 7 4.246 -1.783 -1.301 1.00 0.00 O ATOM 98 CB HIS A 7 1.970 -3.952 -2.630 1.00 0.00 C ATOM 99 CG HIS A 7 1.797 -4.619 -3.970 1.00 0.00 C ATOM 100 ND1 HIS A 7 1.919 -5.991 -4.137 1.00 0.00 N ATOM 101 CD2 HIS A 7 1.501 -4.117 -5.213 1.00 0.00 C ATOM 102 CE1 HIS A 7 1.695 -6.261 -5.436 1.00 0.00 C ATOM 103 NE2 HIS A 7 1.436 -5.155 -6.136 1.00 0.00 N ATOM 0 H HIS A 7 3.322 -5.914 -1.803 1.00 0.00 H new ATOM 0 HA HIS A 7 4.000 -3.478 -3.171 1.00 0.00 H new ATOM 0 HB2 HIS A 7 1.459 -4.529 -1.859 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.510 -2.964 -2.645 1.00 0.00 H new ATOM 0 HD2 HIS A 7 1.342 -3.073 -5.440 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.722 -7.254 -5.861 1.00 0.00 H new ATOM 0 HE2 HIS A 7 1.234 -5.086 -7.133 1.00 0.00 H new ATOM 111 N ASN A 8 3.177 -3.189 0.066 1.00 0.00 N ATOM 112 CA ASN A 8 3.333 -2.305 1.281 1.00 0.00 C ATOM 113 C ASN A 8 4.832 -2.083 1.601 1.00 0.00 C ATOM 114 O ASN A 8 5.207 -1.028 2.089 1.00 0.00 O ATOM 115 CB ASN A 8 2.629 -2.957 2.480 1.00 0.00 C ATOM 116 CG ASN A 8 1.118 -2.697 2.386 1.00 0.00 C ATOM 117 OD1 ASN A 8 0.635 -1.696 2.874 1.00 0.00 O ATOM 118 ND2 ASN A 8 0.346 -3.554 1.770 1.00 0.00 N ATOM 0 H ASN A 8 2.684 -4.064 0.243 1.00 0.00 H new ATOM 0 HA ASN A 8 2.879 -1.336 1.076 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.825 -4.029 2.492 1.00 0.00 H new ATOM 0 HB3 ASN A 8 3.022 -2.551 3.412 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.657 -3.380 1.701 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.746 -4.397 1.358 1.00 0.00 H new ATOM 125 N LEU A 9 5.686 -3.059 1.296 1.00 0.00 N ATOM 126 CA LEU A 9 7.171 -2.927 1.532 1.00 0.00 C ATOM 127 C LEU A 9 7.725 -1.732 0.724 1.00 0.00 C ATOM 128 O LEU A 9 8.560 -0.990 1.214 1.00 0.00 O ATOM 129 CB LEU A 9 7.876 -4.219 1.075 1.00 0.00 C ATOM 130 CG LEU A 9 8.575 -4.897 2.263 1.00 0.00 C ATOM 131 CD1 LEU A 9 7.930 -6.262 2.532 1.00 0.00 C ATOM 132 CD2 LEU A 9 10.058 -5.091 1.932 1.00 0.00 C ATOM 0 H LEU A 9 5.405 -3.951 0.888 1.00 0.00 H new ATOM 0 HA LEU A 9 7.354 -2.761 2.594 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.149 -4.901 0.635 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.606 -3.988 0.299 1.00 0.00 H new ATOM 0 HG LEU A 9 8.474 -4.271 3.149 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.428 -6.740 3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.874 -6.126 2.764 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.029 -6.892 1.648 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.558 -5.572 2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.154 -5.718 1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.518 -4.121 1.742 1.00 0.00 H new ATOM 144 N GLY A 10 7.251 -1.542 -0.503 1.00 0.00 N ATOM 145 CA GLY A 10 7.714 -0.395 -1.362 1.00 0.00 C ATOM 146 C GLY A 10 7.350 0.968 -0.725 1.00 0.00 C ATOM 147 O GLY A 10 8.039 1.946 -0.958 1.00 0.00 O ATOM 0 H GLY A 10 6.555 -2.144 -0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.793 -0.456 -1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.259 -0.470 -2.349 1.00 0.00 H new ATOM 151 N LYS A 11 6.271 1.037 0.067 1.00 0.00 N ATOM 152 CA LYS A 11 5.833 2.327 0.727 1.00 0.00 C ATOM 153 C LYS A 11 5.535 3.393 -0.357 1.00 0.00 C ATOM 154 O LYS A 11 6.118 4.466 -0.379 1.00 0.00 O ATOM 155 CB LYS A 11 6.918 2.812 1.714 1.00 0.00 C ATOM 156 CG LYS A 11 6.674 2.189 3.096 1.00 0.00 C ATOM 157 CD LYS A 11 8.012 1.763 3.720 1.00 0.00 C ATOM 158 CE LYS A 11 7.976 0.270 4.077 1.00 0.00 C ATOM 159 NZ LYS A 11 9.335 -0.325 3.901 1.00 0.00 N ATOM 0 H LYS A 11 5.675 0.237 0.280 1.00 0.00 H new ATOM 0 HA LYS A 11 4.919 2.156 1.295 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.907 2.534 1.348 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.899 3.899 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.172 2.907 3.745 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.014 1.326 3.004 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.826 1.959 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.210 2.354 4.614 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.643 0.141 5.107 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.257 -0.248 3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.472 -1.088 4.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.423 -0.711 2.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.057 0.409 4.047 1.00 0.00 H new ATOM 173 N HIS A 12 4.644 3.045 -1.281 1.00 0.00 N ATOM 174 CA HIS A 12 4.238 3.926 -2.446 1.00 0.00 C ATOM 175 C HIS A 12 5.209 3.768 -3.634 1.00 0.00 C ATOM 176 O HIS A 12 4.848 4.100 -4.750 1.00 0.00 O ATOM 177 CB HIS A 12 4.096 5.410 -2.048 1.00 0.00 C ATOM 178 CG HIS A 12 2.836 5.963 -2.665 1.00 0.00 C ATOM 179 ND1 HIS A 12 1.906 6.682 -1.931 1.00 0.00 N ATOM 180 CD2 HIS A 12 2.330 5.889 -3.940 1.00 0.00 C ATOM 181 CE1 HIS A 12 0.898 7.008 -2.763 1.00 0.00 C ATOM 182 NE2 HIS A 12 1.108 6.548 -3.998 1.00 0.00 N ATOM 0 H HIS A 12 4.163 2.146 -1.270 1.00 0.00 H new ATOM 0 HA HIS A 12 3.251 3.585 -2.760 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.058 5.507 -0.963 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.963 5.976 -2.389 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.973 6.921 -0.942 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.809 5.394 -4.771 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.026 7.573 -2.467 1.00 0.00 H new ATOM 190 N LEU A 13 6.408 3.217 -3.405 1.00 0.00 N ATOM 191 CA LEU A 13 7.423 2.958 -4.480 1.00 0.00 C ATOM 192 C LEU A 13 7.484 4.109 -5.532 1.00 0.00 C ATOM 193 O LEU A 13 7.995 5.170 -5.210 1.00 0.00 O ATOM 194 CB LEU A 13 7.187 1.538 -5.086 1.00 0.00 C ATOM 195 CG LEU A 13 5.725 1.301 -5.533 1.00 0.00 C ATOM 196 CD1 LEU A 13 5.699 0.229 -6.613 1.00 0.00 C ATOM 197 CD2 LEU A 13 4.816 0.848 -4.367 1.00 0.00 C ATOM 0 H LEU A 13 6.719 2.932 -2.476 1.00 0.00 H new ATOM 0 HA LEU A 13 8.421 2.957 -4.042 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.848 1.401 -5.941 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.461 0.785 -4.347 1.00 0.00 H new ATOM 0 HG LEU A 13 5.343 2.250 -5.908 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.671 0.058 -6.931 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.293 0.557 -7.466 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.115 -0.697 -6.216 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.801 0.696 -4.735 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.195 -0.086 -3.951 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.810 1.614 -3.592 1.00 0.00 H new ATOM 209 N ASN A 14 7.013 3.928 -6.769 1.00 0.00 N ATOM 210 CA ASN A 14 7.103 5.029 -7.788 1.00 0.00 C ATOM 211 C ASN A 14 5.710 5.273 -8.416 1.00 0.00 C ATOM 212 O ASN A 14 5.010 6.161 -7.961 1.00 0.00 O ATOM 213 CB ASN A 14 8.171 4.674 -8.850 1.00 0.00 C ATOM 214 CG ASN A 14 9.449 4.137 -8.171 1.00 0.00 C ATOM 215 OD1 ASN A 14 10.449 4.821 -8.104 1.00 0.00 O ATOM 216 ND2 ASN A 14 9.449 2.928 -7.655 1.00 0.00 N ATOM 0 H ASN A 14 6.576 3.068 -7.102 1.00 0.00 H new ATOM 0 HA ASN A 14 7.415 5.958 -7.310 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.775 3.926 -9.537 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.410 5.557 -9.443 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.288 2.568 -7.200 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.610 2.350 -7.709 1.00 0.00 H new ATOM 223 N SER A 15 5.276 4.504 -9.428 1.00 0.00 N ATOM 224 CA SER A 15 3.899 4.746 -10.015 1.00 0.00 C ATOM 225 C SER A 15 3.439 3.604 -10.946 1.00 0.00 C ATOM 226 O SER A 15 2.351 3.092 -10.766 1.00 0.00 O ATOM 227 CB SER A 15 3.862 6.081 -10.775 1.00 0.00 C ATOM 228 OG SER A 15 3.034 6.996 -10.068 1.00 0.00 O ATOM 0 H SER A 15 5.806 3.744 -9.855 1.00 0.00 H new ATOM 0 HA SER A 15 3.206 4.782 -9.175 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.869 6.485 -10.875 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.478 5.929 -11.784 1.00 0.00 H new ATOM 0 HG SER A 15 3.008 7.851 -10.547 1.00 0.00 H new ATOM 234 N MET A 16 4.235 3.189 -11.918 1.00 0.00 N ATOM 235 CA MET A 16 3.801 2.043 -12.811 1.00 0.00 C ATOM 236 C MET A 16 4.230 0.706 -12.168 1.00 0.00 C ATOM 237 O MET A 16 3.622 -0.320 -12.423 1.00 0.00 O ATOM 238 CB MET A 16 4.377 2.198 -14.238 1.00 0.00 C ATOM 239 CG MET A 16 5.910 2.047 -14.240 1.00 0.00 C ATOM 240 SD MET A 16 6.660 3.454 -15.095 1.00 0.00 S ATOM 241 CE MET A 16 8.262 3.400 -14.254 1.00 0.00 C ATOM 0 H MET A 16 5.151 3.584 -12.131 1.00 0.00 H new ATOM 0 HA MET A 16 2.715 2.054 -12.907 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.934 1.449 -14.895 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.105 3.174 -14.639 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.281 1.991 -13.217 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.193 1.117 -14.733 1.00 0.00 H new ATOM 0 HE1 MET A 16 8.995 3.963 -14.831 1.00 0.00 H new ATOM 0 HE2 MET A 16 8.167 3.840 -13.261 1.00 0.00 H new ATOM 0 HE3 MET A 16 8.590 2.365 -14.162 1.00 0.00 H new ATOM 251 N GLU A 17 5.191 0.733 -11.254 1.00 0.00 N ATOM 252 CA GLU A 17 5.547 -0.496 -10.492 1.00 0.00 C ATOM 253 C GLU A 17 4.531 -0.595 -9.345 1.00 0.00 C ATOM 254 O GLU A 17 4.303 -1.673 -8.820 1.00 0.00 O ATOM 255 CB GLU A 17 7.000 -0.473 -9.960 1.00 0.00 C ATOM 256 CG GLU A 17 7.393 0.899 -9.398 1.00 0.00 C ATOM 257 CD GLU A 17 8.174 1.697 -10.453 1.00 0.00 C ATOM 258 OE1 GLU A 17 9.384 1.569 -10.490 1.00 0.00 O ATOM 259 OE2 GLU A 17 7.544 2.430 -11.199 1.00 0.00 O ATOM 0 H GLU A 17 5.736 1.561 -11.013 1.00 0.00 H new ATOM 0 HA GLU A 17 5.504 -1.369 -11.144 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.111 -1.227 -9.181 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.684 -0.743 -10.765 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.500 1.449 -9.102 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.001 0.773 -8.502 1.00 0.00 H new ATOM 266 N ARG A 18 3.872 0.526 -8.983 1.00 0.00 N ATOM 267 CA ARG A 18 2.851 0.472 -7.931 1.00 0.00 C ATOM 268 C ARG A 18 1.494 0.242 -8.573 1.00 0.00 C ATOM 269 O ARG A 18 1.123 -0.892 -8.674 1.00 0.00 O ATOM 270 CB ARG A 18 2.872 1.705 -7.008 1.00 0.00 C ATOM 271 CG ARG A 18 2.849 3.066 -7.665 1.00 0.00 C ATOM 272 CD ARG A 18 1.563 3.742 -7.197 1.00 0.00 C ATOM 273 NE ARG A 18 1.315 5.007 -7.948 1.00 0.00 N ATOM 274 CZ ARG A 18 1.238 6.145 -7.314 1.00 0.00 C ATOM 275 NH1 ARG A 18 2.327 6.829 -7.064 1.00 0.00 N ATOM 276 NH2 ARG A 18 0.069 6.598 -6.930 1.00 0.00 N ATOM 0 H ARG A 18 4.025 1.448 -9.391 1.00 0.00 H new ATOM 0 HA ARG A 18 3.076 -0.366 -7.271 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.014 1.639 -6.339 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.766 1.646 -6.387 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.723 3.651 -7.379 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.868 2.975 -8.751 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.721 3.063 -7.335 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.629 3.956 -6.130 1.00 0.00 H new ATOM 0 HE ARG A 18 1.205 4.982 -8.962 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.234 6.472 -7.365 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.268 7.719 -6.569 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.776 6.061 -7.127 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.004 7.487 -6.434 1.00 0.00 H new ATOM 290 N VAL A 19 0.813 1.297 -9.037 1.00 0.00 N ATOM 291 CA VAL A 19 -0.525 1.265 -9.724 1.00 0.00 C ATOM 292 C VAL A 19 -1.473 0.167 -9.167 1.00 0.00 C ATOM 293 O VAL A 19 -2.387 0.484 -8.428 1.00 0.00 O ATOM 294 CB VAL A 19 -0.300 1.197 -11.266 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.987 0.424 -11.560 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.481 0.533 -11.998 1.00 0.00 C ATOM 0 H VAL A 19 1.177 2.246 -8.950 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.061 2.188 -9.504 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.220 2.220 -11.634 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.145 0.376 -12.637 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.831 0.931 -11.092 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.904 -0.587 -11.160 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.278 0.509 -13.069 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.611 -0.485 -11.630 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.391 1.104 -11.814 1.00 0.00 H new ATOM 306 N GLU A 20 -1.204 -1.104 -9.439 1.00 0.00 N ATOM 307 CA GLU A 20 -2.016 -2.228 -8.828 1.00 0.00 C ATOM 308 C GLU A 20 -1.934 -2.067 -7.284 1.00 0.00 C ATOM 309 O GLU A 20 -2.892 -2.301 -6.573 1.00 0.00 O ATOM 310 CB GLU A 20 -1.426 -3.595 -9.237 1.00 0.00 C ATOM 311 CG GLU A 20 -2.513 -4.491 -9.863 1.00 0.00 C ATOM 312 CD GLU A 20 -3.731 -4.604 -8.932 1.00 0.00 C ATOM 313 OE1 GLU A 20 -3.612 -5.231 -7.888 1.00 0.00 O ATOM 314 OE2 GLU A 20 -4.761 -4.054 -9.280 1.00 0.00 O ATOM 0 H GLU A 20 -0.455 -1.410 -10.060 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.049 -2.185 -9.174 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.614 -3.448 -9.949 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.999 -4.088 -8.364 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.821 -4.079 -10.824 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.105 -5.483 -10.058 1.00 0.00 H new ATOM 321 N TRP A 21 -0.782 -1.578 -6.812 1.00 0.00 N ATOM 322 CA TRP A 21 -0.514 -1.251 -5.381 1.00 0.00 C ATOM 323 C TRP A 21 -1.635 -0.379 -4.845 1.00 0.00 C ATOM 324 O TRP A 21 -2.134 -0.586 -3.758 1.00 0.00 O ATOM 325 CB TRP A 21 0.812 -0.427 -5.401 1.00 0.00 C ATOM 326 CG TRP A 21 0.822 0.811 -4.518 1.00 0.00 C ATOM 327 CD1 TRP A 21 0.469 2.066 -4.867 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.224 0.890 -3.168 1.00 0.00 C ATOM 329 NE1 TRP A 21 0.692 2.900 -3.793 1.00 0.00 N ATOM 330 CE2 TRP A 21 1.138 2.203 -2.704 1.00 0.00 C ATOM 331 CE3 TRP A 21 1.651 -0.074 -2.344 1.00 0.00 C ATOM 332 CZ2 TRP A 21 1.491 2.533 -1.397 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.015 0.205 -1.033 1.00 0.00 C ATOM 334 CH2 TRP A 21 1.938 1.517 -0.548 1.00 0.00 C ATOM 0 H TRP A 21 0.017 -1.389 -7.417 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.445 -2.142 -4.757 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.630 -1.079 -5.094 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.016 -0.122 -6.428 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.077 2.366 -5.828 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.543 3.909 -3.808 1.00 0.00 H new ATOM 0 HE3 TRP A 21 1.714 -1.090 -2.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.421 3.552 -1.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.358 -0.590 -0.387 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.221 1.741 0.470 1.00 0.00 H new ATOM 345 N LEU A 22 -1.941 0.650 -5.602 1.00 0.00 N ATOM 346 CA LEU A 22 -2.935 1.639 -5.176 1.00 0.00 C ATOM 347 C LEU A 22 -4.322 0.980 -4.978 1.00 0.00 C ATOM 348 O LEU A 22 -5.032 1.297 -4.038 1.00 0.00 O ATOM 349 CB LEU A 22 -2.931 2.831 -6.191 1.00 0.00 C ATOM 350 CG LEU A 22 -4.109 2.786 -7.191 1.00 0.00 C ATOM 351 CD1 LEU A 22 -5.323 3.520 -6.607 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.688 3.471 -8.497 1.00 0.00 C ATOM 0 H LEU A 22 -1.524 0.833 -6.515 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.676 2.047 -4.199 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.968 3.770 -5.638 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.992 2.824 -6.745 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.376 1.747 -7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.148 3.483 -7.319 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.625 3.040 -5.676 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.060 4.559 -6.411 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.515 3.442 -9.206 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.420 4.508 -8.294 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.829 2.950 -8.920 1.00 0.00 H new ATOM 364 N ARG A 23 -4.675 0.047 -5.839 1.00 0.00 N ATOM 365 CA ARG A 23 -5.974 -0.686 -5.723 1.00 0.00 C ATOM 366 C ARG A 23 -5.877 -1.682 -4.540 1.00 0.00 C ATOM 367 O ARG A 23 -6.792 -1.786 -3.737 1.00 0.00 O ATOM 368 CB ARG A 23 -6.214 -1.410 -7.064 1.00 0.00 C ATOM 369 CG ARG A 23 -7.220 -2.569 -6.929 1.00 0.00 C ATOM 370 CD ARG A 23 -6.460 -3.873 -6.649 1.00 0.00 C ATOM 371 NE ARG A 23 -6.975 -4.967 -7.525 1.00 0.00 N ATOM 372 CZ ARG A 23 -7.035 -6.195 -7.079 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.930 -6.833 -6.771 1.00 0.00 N ATOM 374 NH2 ARG A 23 -8.198 -6.781 -6.946 1.00 0.00 N ATOM 0 H ARG A 23 -4.101 -0.239 -6.632 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.810 -0.015 -5.525 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.583 -0.695 -7.800 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.267 -1.796 -7.441 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.922 -2.364 -6.121 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.806 -2.665 -7.843 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.394 -3.727 -6.826 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.574 -4.152 -5.601 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.281 -4.756 -8.475 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.027 -6.371 -6.880 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.974 -7.791 -6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.052 -6.280 -7.190 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.250 -7.739 -6.599 1.00 0.00 H new ATOM 388 N LYS A 24 -4.766 -2.400 -4.438 1.00 0.00 N ATOM 389 CA LYS A 24 -4.565 -3.389 -3.324 1.00 0.00 C ATOM 390 C LYS A 24 -4.489 -2.673 -1.959 1.00 0.00 C ATOM 391 O LYS A 24 -4.892 -3.235 -0.962 1.00 0.00 O ATOM 392 CB LYS A 24 -3.268 -4.183 -3.563 1.00 0.00 C ATOM 393 CG LYS A 24 -3.605 -5.572 -4.127 1.00 0.00 C ATOM 394 CD LYS A 24 -3.750 -6.581 -2.977 1.00 0.00 C ATOM 395 CE LYS A 24 -5.144 -6.459 -2.346 1.00 0.00 C ATOM 396 NZ LYS A 24 -5.312 -7.476 -1.267 1.00 0.00 N ATOM 0 H LYS A 24 -3.985 -2.336 -5.091 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.416 -4.070 -3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.624 -3.645 -4.258 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.715 -4.284 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.530 -5.526 -4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.821 -5.897 -4.811 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.597 -7.594 -3.349 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.983 -6.399 -2.224 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.279 -5.458 -1.937 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.910 -6.598 -3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.319 -7.560 -1.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.958 -8.396 -1.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.776 -7.182 -0.426 1.00 0.00 H new ATOM 410 N LYS A 25 -3.987 -1.440 -1.916 1.00 0.00 N ATOM 411 CA LYS A 25 -3.887 -0.659 -0.625 1.00 0.00 C ATOM 412 C LYS A 25 -5.257 -0.605 0.081 1.00 0.00 C ATOM 413 O LYS A 25 -5.334 -0.773 1.287 1.00 0.00 O ATOM 414 CB LYS A 25 -3.427 0.778 -0.929 1.00 0.00 C ATOM 415 CG LYS A 25 -1.895 0.845 -0.990 1.00 0.00 C ATOM 416 CD LYS A 25 -1.354 1.500 0.286 1.00 0.00 C ATOM 417 CE LYS A 25 -1.391 3.028 0.148 1.00 0.00 C ATOM 418 NZ LYS A 25 -0.570 3.654 1.229 1.00 0.00 N ATOM 0 H LYS A 25 -3.640 -0.941 -2.735 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.167 -1.155 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.850 1.110 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.797 1.456 -0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.482 -0.158 -1.099 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.581 1.415 -1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.950 1.190 1.145 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.332 1.168 0.470 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.009 3.323 -0.829 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.420 3.383 0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.598 4.689 1.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.954 3.383 2.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.414 3.326 1.152 1.00 0.00 H new ATOM 432 N LEU A 26 -6.333 -0.394 -0.669 1.00 0.00 N ATOM 433 CA LEU A 26 -7.713 -0.355 -0.064 1.00 0.00 C ATOM 434 C LEU A 26 -8.062 -1.741 0.522 1.00 0.00 C ATOM 435 O LEU A 26 -8.610 -1.831 1.605 1.00 0.00 O ATOM 436 CB LEU A 26 -8.741 0.023 -1.145 1.00 0.00 C ATOM 437 CG LEU A 26 -10.034 0.533 -0.489 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.966 2.054 -0.321 1.00 0.00 C ATOM 439 CD2 LEU A 26 -11.232 0.178 -1.374 1.00 0.00 C ATOM 0 H LEU A 26 -6.308 -0.247 -1.678 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.737 0.389 0.732 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.328 0.792 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.958 -0.843 -1.770 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.147 0.064 0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.885 2.410 0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.116 2.313 0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.849 2.523 -1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.148 0.540 -0.908 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.113 0.645 -2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.288 -0.904 -1.493 1.00 0.00 H new ATOM 451 N GLN A 27 -7.726 -2.813 -0.187 1.00 0.00 N ATOM 452 CA GLN A 27 -8.008 -4.211 0.310 1.00 0.00 C ATOM 453 C GLN A 27 -6.942 -4.677 1.343 1.00 0.00 C ATOM 454 O GLN A 27 -7.098 -5.727 1.944 1.00 0.00 O ATOM 455 CB GLN A 27 -8.001 -5.186 -0.877 1.00 0.00 C ATOM 456 CG GLN A 27 -9.109 -4.827 -1.877 1.00 0.00 C ATOM 457 CD GLN A 27 -8.751 -5.390 -3.256 1.00 0.00 C ATOM 458 OE1 GLN A 27 -8.082 -4.742 -4.031 1.00 0.00 O ATOM 459 NE2 GLN A 27 -9.161 -6.583 -3.597 1.00 0.00 N ATOM 0 H GLN A 27 -7.265 -2.773 -1.096 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.983 -4.201 0.797 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.031 -5.156 -1.374 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.144 -6.205 -0.518 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.063 -5.235 -1.542 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.227 -3.745 -1.933 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.724 -7.133 -2.949 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.918 -6.964 -4.511 1.00 0.00 H new ATOM 468 N ASP A 28 -5.869 -3.917 1.547 1.00 0.00 N ATOM 469 CA ASP A 28 -4.799 -4.307 2.531 1.00 0.00 C ATOM 470 C ASP A 28 -4.865 -3.431 3.813 1.00 0.00 C ATOM 471 O ASP A 28 -4.228 -3.754 4.802 1.00 0.00 O ATOM 472 CB ASP A 28 -3.416 -4.133 1.864 1.00 0.00 C ATOM 473 CG ASP A 28 -3.179 -5.193 0.761 1.00 0.00 C ATOM 474 OD1 ASP A 28 -3.664 -6.308 0.893 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.502 -4.867 -0.198 1.00 0.00 O ATOM 0 H ASP A 28 -5.696 -3.035 1.064 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.956 -5.346 2.820 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.342 -3.135 1.432 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.634 -4.212 2.620 1.00 0.00 H new ATOM 480 N VAL A 29 -5.618 -2.333 3.804 1.00 0.00 N ATOM 481 CA VAL A 29 -5.712 -1.442 5.013 1.00 0.00 C ATOM 482 C VAL A 29 -7.178 -1.344 5.481 1.00 0.00 C ATOM 483 O VAL A 29 -7.498 -1.870 6.528 1.00 0.00 O ATOM 484 CB VAL A 29 -5.157 -0.068 4.636 1.00 0.00 C ATOM 485 CG1 VAL A 29 -5.300 0.901 5.813 1.00 0.00 C ATOM 486 CG2 VAL A 29 -3.677 -0.211 4.261 1.00 0.00 C ATOM 0 H VAL A 29 -6.170 -2.023 3.004 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.131 -1.852 5.839 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.717 0.327 3.788 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.901 1.876 5.532 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.353 1.002 6.076 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.748 0.516 6.670 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.274 0.765 3.991 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.123 -0.610 5.111 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.580 -0.890 3.414 1.00 0.00 H new ATOM 496 N HIS A 30 -8.068 -0.709 4.691 1.00 0.00 N ATOM 497 CA HIS A 30 -9.557 -0.587 5.038 1.00 0.00 C ATOM 498 C HIS A 30 -9.772 -0.418 6.567 1.00 0.00 C ATOM 499 O HIS A 30 -10.248 -1.321 7.233 1.00 0.00 O ATOM 500 CB HIS A 30 -10.352 -1.831 4.500 1.00 0.00 C ATOM 501 CG HIS A 30 -9.570 -3.101 4.746 1.00 0.00 C ATOM 502 ND1 HIS A 30 -8.456 -3.397 3.991 1.00 0.00 N ATOM 503 CD2 HIS A 30 -9.595 -4.027 5.757 1.00 0.00 C ATOM 504 CE1 HIS A 30 -7.831 -4.425 4.565 1.00 0.00 C ATOM 505 NE2 HIS A 30 -8.489 -4.865 5.642 1.00 0.00 N ATOM 0 H HIS A 30 -7.815 -0.265 3.808 1.00 0.00 H new ATOM 0 HA HIS A 30 -9.941 0.309 4.550 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -11.322 -1.892 4.993 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -10.544 -1.715 3.433 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -8.161 -2.914 3.142 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.354 -4.096 6.523 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.906 -4.850 4.204 1.00 0.00 H new ATOM 513 N ASN A 31 -9.384 0.732 7.114 1.00 0.00 N ATOM 514 CA ASN A 31 -9.510 1.015 8.604 1.00 0.00 C ATOM 515 C ASN A 31 -8.390 0.276 9.387 1.00 0.00 C ATOM 516 O ASN A 31 -8.523 -0.014 10.569 1.00 0.00 O ATOM 517 CB ASN A 31 -10.986 0.717 9.083 1.00 0.00 C ATOM 518 CG ASN A 31 -11.112 -0.419 10.124 1.00 0.00 C ATOM 519 OD1 ASN A 31 -11.046 -1.582 9.791 1.00 0.00 O ATOM 520 ND2 ASN A 31 -11.302 -0.123 11.383 1.00 0.00 N ATOM 0 H ASN A 31 -8.978 1.500 6.580 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.348 2.072 8.818 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.406 1.629 9.508 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.591 0.462 8.213 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.393 -0.868 12.074 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.359 0.853 11.674 1.00 0.00 H new ATOM 527 N PHE A 32 -7.236 0.027 8.755 1.00 0.00 N ATOM 528 CA PHE A 32 -6.131 -0.647 9.502 1.00 0.00 C ATOM 529 C PHE A 32 -5.393 0.297 10.468 1.00 0.00 C ATOM 530 O PHE A 32 -4.551 -0.169 11.219 1.00 0.00 O ATOM 531 CB PHE A 32 -5.150 -1.387 8.589 1.00 0.00 C ATOM 532 CG PHE A 32 -5.028 -2.765 9.186 1.00 0.00 C ATOM 533 CD1 PHE A 32 -5.940 -3.762 8.826 1.00 0.00 C ATOM 534 CD2 PHE A 32 -4.068 -3.015 10.172 1.00 0.00 C ATOM 535 CE1 PHE A 32 -5.882 -5.011 9.440 1.00 0.00 C ATOM 536 CE2 PHE A 32 -4.016 -4.258 10.795 1.00 0.00 C ATOM 537 CZ PHE A 32 -4.922 -5.264 10.430 1.00 0.00 C ATOM 0 H PHE A 32 -7.034 0.261 7.783 1.00 0.00 H new ATOM 0 HA PHE A 32 -6.626 -1.403 10.112 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -5.520 -1.432 7.565 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -4.184 -0.884 8.557 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.688 -3.564 8.073 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.366 -2.242 10.450 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.578 -5.786 9.153 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.278 -4.448 11.560 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.880 -6.231 10.910 1.00 0.00 H new ATOM 547 N VAL A 33 -5.773 1.581 10.561 1.00 0.00 N ATOM 548 CA VAL A 33 -5.158 2.469 11.625 1.00 0.00 C ATOM 549 C VAL A 33 -5.436 1.783 12.996 1.00 0.00 C ATOM 550 O VAL A 33 -4.652 1.885 13.923 1.00 0.00 O ATOM 551 CB VAL A 33 -5.756 3.900 11.596 1.00 0.00 C ATOM 552 CG1 VAL A 33 -5.400 4.583 10.271 1.00 0.00 C ATOM 553 CG2 VAL A 33 -7.290 3.865 11.752 1.00 0.00 C ATOM 0 H VAL A 33 -6.463 2.032 9.960 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.088 2.583 11.449 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.334 4.460 12.431 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.822 5.588 10.255 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.316 4.643 10.172 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.808 4.005 9.442 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.681 4.882 11.728 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.726 3.289 10.936 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -7.548 3.399 12.703 1.00 0.00 H new ATOM 563 N ALA A 34 -6.539 1.020 13.044 1.00 0.00 N ATOM 564 CA ALA A 34 -6.965 0.187 14.209 1.00 0.00 C ATOM 565 C ALA A 34 -5.757 -0.466 14.927 1.00 0.00 C ATOM 566 O ALA A 34 -5.615 -0.340 16.131 1.00 0.00 O ATOM 567 CB ALA A 34 -7.834 -0.925 13.599 1.00 0.00 C ATOM 0 H ALA A 34 -7.186 0.955 12.258 1.00 0.00 H new ATOM 0 HA ALA A 34 -7.483 0.796 14.949 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.189 -1.585 14.391 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.687 -0.480 13.087 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.242 -1.500 12.886 1.00 0.00 H new ATOM 573 N LEU A 35 -4.904 -1.162 14.182 1.00 0.00 N ATOM 574 CA LEU A 35 -3.707 -1.835 14.787 1.00 0.00 C ATOM 575 C LEU A 35 -2.441 -1.478 13.979 1.00 0.00 C ATOM 576 O LEU A 35 -1.499 -0.998 14.587 1.00 0.00 O ATOM 577 CB LEU A 35 -3.930 -3.360 14.782 1.00 0.00 C ATOM 578 CG LEU A 35 -3.008 -4.032 15.814 1.00 0.00 C ATOM 579 CD1 LEU A 35 -3.777 -5.126 16.559 1.00 0.00 C ATOM 580 CD2 LEU A 35 -1.802 -4.655 15.101 1.00 0.00 C ATOM 581 OXT LEU A 35 -2.430 -1.693 12.773 1.00 0.00 O ATOM 0 H LEU A 35 -4.996 -1.287 13.174 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.572 -1.493 15.813 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -4.971 -3.584 15.013 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -3.730 -3.761 13.788 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.663 -3.282 16.526 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -3.120 -5.600 17.289 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.632 -4.685 17.072 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.127 -5.874 15.847 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.151 -5.130 15.835 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.148 -5.401 14.386 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.249 -3.877 14.575 1.00 0.00 H new TER 593 LEU A 35