USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 338 hydrogens (18 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 NoAdj-H: A 12 DPN H2 : A 12 DPN N : A 11 THR C :(H bumps) USER MOD NoAdj-H: A 12 DPN H : A 12 DPN N : A 11 THR C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 175:sc= -0.193 (180deg=-0.356) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0206 K(o=-0.021,f=-1.3!) USER MOD Single : A 30 GLN : amide:sc= -0.349 K(o=-0.35,f=-2.2!) USER MOD Single : A 32 HIS : no HD1:sc= -0.506 X(o=-0.51,f=-0.3) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0027) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.061 14.860 -27.401 0.00 22.04 N ATOM 2 CA SER A 1 -1.087 15.311 -26.456 0.00 20.70 C ATOM 3 C SER A 1 -1.575 16.683 -26.871 0.00 19.66 C ATOM 4 O SER A 1 -0.777 17.611 -26.914 0.00 20.69 O ATOM 5 CB SER A 1 -0.509 15.324 -25.045 0.00 21.44 C ATOM 6 OG SER A 1 -0.093 14.004 -24.769 0.00 22.38 O ATOM 0 H1 SER A 1 0.278 13.918 -27.121 0.00 22.04 H new ATOM 0 H2 SER A 1 -0.467 14.812 -28.357 0.00 22.04 H new ATOM 0 H3 SER A 1 0.734 15.530 -27.396 0.00 22.04 H new ATOM 0 HA SER A 1 -1.937 14.629 -26.463 0.00 20.70 H new ATOM 0 HB2 SER A 1 0.329 16.017 -24.976 0.00 21.44 H new ATOM 0 HB3 SER A 1 -1.256 15.654 -24.323 0.00 21.44 H new ATOM 0 HG SER A 1 0.289 13.963 -23.868 0.00 22.38 H new ATOM 14 N GLU A 2 -2.860 16.790 -27.201 0.00 17.85 N ATOM 15 CA GLU A 2 -3.507 18.045 -27.563 0.00 16.88 C ATOM 16 C GLU A 2 -4.713 18.181 -26.645 0.00 14.53 C ATOM 17 O GLU A 2 -4.764 19.078 -25.812 0.00 14.17 O ATOM 18 CB GLU A 2 -3.895 18.041 -29.051 0.00 17.20 C ATOM 19 CG GLU A 2 -3.280 19.245 -29.769 0.00 18.83 C ATOM 20 CD GLU A 2 -3.691 19.284 -31.242 0.00 19.74 C ATOM 21 OE1 GLU A 2 -3.494 18.247 -31.914 0.00 20.33 O ATOM 22 OE2 GLU A 2 -4.190 20.346 -31.673 0.00 20.04 O ATOM 0 H GLU A 2 -3.492 15.990 -27.224 0.00 17.85 H new ATOM 0 HA GLU A 2 -2.843 18.900 -27.435 0.00 16.88 H new ATOM 0 HB2 GLU A 2 -3.554 17.118 -29.519 0.00 17.20 H new ATOM 0 HB3 GLU A 2 -4.980 18.067 -29.150 0.00 17.20 H new ATOM 0 HG2 GLU A 2 -3.596 20.165 -29.277 0.00 18.83 H new ATOM 0 HG3 GLU A 2 -2.194 19.200 -29.694 0.00 18.83 H new ATOM 29 N GLU A 3 -5.626 17.211 -26.723 0.00 13.15 N ATOM 30 CA GLU A 3 -6.766 17.109 -25.828 0.00 10.96 C ATOM 31 C GLU A 3 -6.736 15.697 -25.225 0.00 9.58 C ATOM 32 O GLU A 3 -7.498 14.819 -25.626 0.00 9.27 O ATOM 33 CB GLU A 3 -8.034 17.471 -26.629 0.00 10.93 C ATOM 34 CG GLU A 3 -9.063 18.266 -25.818 0.00 10.55 C ATOM 35 CD GLU A 3 -9.845 17.398 -24.835 0.00 10.13 C ATOM 36 OE1 GLU A 3 -9.280 17.121 -23.754 0.00 10.64 O ATOM 37 OE2 GLU A 3 -11.002 17.054 -25.164 0.00 9.75 O ATOM 0 H GLU A 3 -5.588 16.468 -27.421 0.00 13.15 H new ATOM 0 HA GLU A 3 -6.746 17.804 -24.989 0.00 10.96 H new ATOM 0 HB2 GLU A 3 -7.747 18.052 -27.506 0.00 10.93 H new ATOM 0 HB3 GLU A 3 -8.499 16.554 -26.992 0.00 10.93 H new ATOM 0 HG2 GLU A 3 -8.552 19.057 -25.269 0.00 10.55 H new ATOM 0 HG3 GLU A 3 -9.760 18.751 -26.501 0.00 10.55 H new ATOM 44 N PRO A 4 -5.769 15.418 -24.333 0.00 8.97 N ATOM 45 CA PRO A 4 -5.707 14.161 -23.608 0.00 7.74 C ATOM 46 C PRO A 4 -6.779 14.190 -22.520 0.00 6.40 C ATOM 47 O PRO A 4 -7.171 15.268 -22.078 0.00 6.68 O ATOM 48 CB PRO A 4 -4.302 14.121 -23.004 0.00 8.04 C ATOM 49 CG PRO A 4 -4.027 15.597 -22.718 0.00 8.66 C ATOM 50 CD PRO A 4 -4.716 16.313 -23.881 0.00 9.55 C ATOM 0 HA PRO A 4 -5.885 13.283 -24.230 0.00 7.74 H new ATOM 0 HB2 PRO A 4 -4.267 13.518 -22.097 0.00 8.04 H new ATOM 0 HB3 PRO A 4 -3.574 13.699 -23.696 0.00 8.04 H new ATOM 0 HG2 PRO A 4 -4.438 15.904 -21.756 0.00 8.66 H new ATOM 0 HG3 PRO A 4 -2.958 15.810 -22.691 0.00 8.66 H new ATOM 0 HD2 PRO A 4 -5.128 17.270 -23.561 0.00 9.55 H new ATOM 0 HD3 PRO A 4 -4.010 16.522 -24.684 0.00 9.55 H new ATOM 58 N PRO A 5 -7.250 13.032 -22.046 0.00 5.09 N ATOM 59 CA PRO A 5 -8.390 12.964 -21.151 0.00 3.91 C ATOM 60 C PRO A 5 -8.019 13.487 -19.771 0.00 3.09 C ATOM 61 O PRO A 5 -7.674 12.714 -18.887 0.00 2.25 O ATOM 62 CB PRO A 5 -8.783 11.483 -21.138 0.00 3.07 C ATOM 63 CG PRO A 5 -7.447 10.774 -21.370 0.00 3.55 C ATOM 64 CD PRO A 5 -6.746 11.707 -22.358 0.00 5.03 C ATOM 0 HA PRO A 5 -9.225 13.586 -21.473 0.00 3.91 H new ATOM 0 HB2 PRO A 5 -9.235 11.193 -20.189 0.00 3.07 H new ATOM 0 HB3 PRO A 5 -9.506 11.250 -21.920 0.00 3.07 H new ATOM 0 HG2 PRO A 5 -6.881 10.662 -20.445 0.00 3.55 H new ATOM 0 HG3 PRO A 5 -7.584 9.774 -21.783 0.00 3.55 H new ATOM 0 HD2 PRO A 5 -5.663 11.660 -22.245 0.00 5.03 H new ATOM 0 HD3 PRO A 5 -6.971 11.432 -23.388 0.00 5.03 H new ATOM 72 N ILE A 6 -8.115 14.799 -19.562 1.00 3.42 N ATOM 73 CA ILE A 6 -7.588 15.440 -18.365 1.00 2.85 C ATOM 74 C ILE A 6 -8.297 14.937 -17.115 1.00 2.12 C ATOM 75 O ILE A 6 -7.686 14.724 -16.074 1.00 1.40 O ATOM 76 CB ILE A 6 -7.608 16.973 -18.538 1.00 3.44 C ATOM 77 CG1 ILE A 6 -6.373 17.655 -17.921 1.00 3.38 C ATOM 78 CG2 ILE A 6 -8.911 17.632 -18.060 1.00 3.64 C ATOM 79 CD1 ILE A 6 -6.111 17.340 -16.445 1.00 2.87 C ATOM 0 H ILE A 6 -8.559 15.443 -20.217 1.00 3.42 H new ATOM 0 HA ILE A 6 -6.543 15.163 -18.225 1.00 2.85 H new ATOM 0 HB ILE A 6 -7.565 17.132 -19.615 1.00 3.44 H new ATOM 0 HG12 ILE A 6 -5.494 17.365 -18.497 1.00 3.38 H new ATOM 0 HG13 ILE A 6 -6.484 18.734 -18.030 1.00 3.38 H new ATOM 0 HG21 ILE A 6 -8.851 18.710 -18.213 1.00 3.64 H new ATOM 0 HG22 ILE A 6 -9.751 17.231 -18.627 1.00 3.64 H new ATOM 0 HG23 ILE A 6 -9.057 17.424 -17.000 1.00 3.64 H new ATOM 0 HD11 ILE A 6 -5.219 17.871 -16.112 1.00 2.87 H new ATOM 0 HD12 ILE A 6 -6.966 17.657 -15.848 1.00 2.87 H new ATOM 0 HD13 ILE A 6 -5.961 16.267 -16.323 1.00 2.87 H new ATOM 91 N SER A 7 -9.598 14.689 -17.222 1.00 2.58 N ATOM 92 CA SER A 7 -10.385 14.195 -16.116 1.00 2.54 C ATOM 93 C SER A 7 -9.970 12.801 -15.669 1.00 2.01 C ATOM 94 O SER A 7 -10.264 12.396 -14.546 1.00 2.18 O ATOM 95 CB SER A 7 -11.863 14.231 -16.512 1.00 3.50 C ATOM 96 OG SER A 7 -12.487 15.383 -15.991 1.00 3.63 O ATOM 0 H SER A 7 -10.130 14.827 -18.081 1.00 2.58 H new ATOM 0 HA SER A 7 -10.211 14.843 -15.257 1.00 2.54 H new ATOM 0 HB2 SER A 7 -11.955 14.221 -17.598 1.00 3.50 H new ATOM 0 HB3 SER A 7 -12.367 13.338 -16.141 1.00 3.50 H new ATOM 0 HG SER A 7 -13.431 15.391 -16.255 1.00 3.63 H new ATOM 102 N LEU A 8 -9.293 12.069 -16.545 1.00 1.75 N ATOM 103 CA LEU A 8 -8.864 10.718 -16.286 1.00 1.36 C ATOM 104 C LEU A 8 -7.420 10.741 -15.807 1.00 0.83 C ATOM 105 O LEU A 8 -7.112 10.102 -14.812 1.00 0.88 O ATOM 106 CB LEU A 8 -9.032 9.869 -17.552 1.00 1.77 C ATOM 107 CG LEU A 8 -9.250 8.392 -17.189 1.00 1.60 C ATOM 108 CD1 LEU A 8 -10.675 7.975 -17.560 1.00 2.28 C ATOM 109 CD2 LEU A 8 -8.249 7.491 -17.912 1.00 2.86 C ATOM 0 H LEU A 8 -9.027 12.412 -17.468 1.00 1.75 H new ATOM 0 HA LEU A 8 -9.477 10.267 -15.505 1.00 1.36 H new ATOM 0 HB2 LEU A 8 -9.879 10.235 -18.132 1.00 1.77 H new ATOM 0 HB3 LEU A 8 -8.148 9.967 -18.182 1.00 1.77 H new ATOM 0 HG LEU A 8 -9.098 8.280 -16.115 1.00 1.60 H new ATOM 0 HD11 LEU A 8 -10.826 6.927 -17.301 1.00 2.28 H new ATOM 0 HD12 LEU A 8 -11.389 8.591 -17.012 1.00 2.28 H new ATOM 0 HD13 LEU A 8 -10.826 8.110 -18.631 1.00 2.28 H new ATOM 0 HD21 LEU A 8 -8.428 6.452 -17.635 1.00 2.86 H new ATOM 0 HD22 LEU A 8 -8.369 7.605 -18.989 1.00 2.86 H new ATOM 0 HD23 LEU A 8 -7.235 7.772 -17.628 1.00 2.86 H new ATOM 121 N ASP A 9 -6.557 11.507 -16.479 1.00 1.09 N ATOM 122 CA ASP A 9 -5.139 11.691 -16.175 1.00 1.33 C ATOM 123 C ASP A 9 -4.963 12.277 -14.784 1.00 1.03 C ATOM 124 O ASP A 9 -4.035 11.897 -14.077 1.00 1.35 O ATOM 125 CB ASP A 9 -4.468 12.619 -17.206 1.00 1.93 C ATOM 126 CG ASP A 9 -3.757 11.875 -18.337 1.00 2.46 C ATOM 127 OD1 ASP A 9 -3.858 10.629 -18.377 1.00 3.52 O ATOM 128 OD2 ASP A 9 -3.105 12.573 -19.146 1.00 3.07 O ATOM 0 H ASP A 9 -6.847 12.045 -17.296 1.00 1.09 H new ATOM 0 HA ASP A 9 -4.663 10.711 -16.219 1.00 1.33 H new ATOM 0 HB2 ASP A 9 -5.224 13.276 -17.635 1.00 1.93 H new ATOM 0 HB3 ASP A 9 -3.747 13.255 -16.693 1.00 1.93 H new ATOM 133 N LEU A 10 -5.867 13.170 -14.369 1.00 0.63 N ATOM 134 CA LEU A 10 -5.945 13.666 -13.002 1.00 0.97 C ATOM 135 C LEU A 10 -5.902 12.474 -12.054 1.00 0.96 C ATOM 136 O LEU A 10 -5.125 12.444 -11.101 1.00 1.35 O ATOM 137 CB LEU A 10 -7.222 14.505 -12.857 1.00 1.25 C ATOM 138 CG LEU A 10 -7.741 14.674 -11.421 1.00 3.13 C ATOM 139 CD1 LEU A 10 -6.751 15.411 -10.516 1.00 3.28 C ATOM 140 CD2 LEU A 10 -9.055 15.459 -11.458 1.00 4.50 C ATOM 0 H LEU A 10 -6.573 13.571 -14.987 1.00 0.63 H new ATOM 0 HA LEU A 10 -5.103 14.312 -12.753 1.00 0.97 H new ATOM 0 HB2 LEU A 10 -7.036 15.494 -13.277 1.00 1.25 H new ATOM 0 HB3 LEU A 10 -8.008 14.046 -13.457 1.00 1.25 H new ATOM 0 HG LEU A 10 -7.884 13.676 -11.006 1.00 3.13 H new ATOM 0 HD11 LEU A 10 -7.171 15.501 -9.514 1.00 3.28 H new ATOM 0 HD12 LEU A 10 -5.816 14.852 -10.468 1.00 3.28 H new ATOM 0 HD13 LEU A 10 -6.559 16.405 -10.920 1.00 3.28 H new ATOM 0 HD21 LEU A 10 -9.432 15.585 -10.443 1.00 4.50 H new ATOM 0 HD22 LEU A 10 -8.881 16.438 -11.905 1.00 4.50 H new ATOM 0 HD23 LEU A 10 -9.788 14.914 -12.053 1.00 4.50 H new ATOM 152 N THR A 11 -6.735 11.472 -12.330 1.00 0.65 N ATOM 153 CA THR A 11 -6.745 10.281 -11.505 1.00 0.74 C ATOM 154 C THR A 11 -5.499 9.426 -11.752 1.00 0.76 C ATOM 155 O THR A 11 -4.881 8.984 -10.793 1.00 0.81 O ATOM 156 CB THR A 11 -8.057 9.521 -11.697 1.00 0.74 C ATOM 157 OG1 THR A 11 -9.114 10.358 -11.276 1.00 0.93 O ATOM 158 CG2 THR A 11 -8.108 8.235 -10.869 1.00 1.03 C ATOM 0 H THR A 11 -7.398 11.466 -13.105 1.00 0.65 H new ATOM 0 HA THR A 11 -6.699 10.568 -10.454 1.00 0.74 H new ATOM 0 HB THR A 11 -8.141 9.249 -12.749 1.00 0.74 H new ATOM 0 HG1 THR A 11 -9.967 9.891 -11.392 1.00 0.93 H new ATOM 0 HG21 THR A 11 -9.059 7.730 -11.039 1.00 1.03 H new ATOM 0 HG22 THR A 11 -7.290 7.578 -11.166 1.00 1.03 H new ATOM 0 HG23 THR A 11 -8.011 8.479 -9.811 1.00 1.03 H new HETATM 166 N DPN A 12 -5.126 9.160 -13.006 1.00 0.80 N HETATM 167 CA DPN A 12 -4.044 8.249 -13.376 1.00 1.04 C HETATM 168 C DPN A 12 -2.750 8.639 -12.649 1.00 0.95 C HETATM 169 O DPN A 12 -2.008 7.791 -12.156 1.00 1.05 O HETATM 170 CB DPN A 12 -4.452 6.797 -13.069 1.00 1.35 C HETATM 171 CG DPN A 12 -5.491 6.120 -13.946 1.00 1.30 C HETATM 172 CD1 DPN A 12 -5.221 4.834 -14.453 1.00 2.15 C HETATM 173 CD2 DPN A 12 -6.768 6.680 -14.140 1.00 2.36 C HETATM 174 CE1 DPN A 12 -6.211 4.118 -15.144 1.00 2.30 C HETATM 175 CE2 DPN A 12 -7.762 5.958 -14.821 1.00 2.50 C HETATM 176 CZ DPN A 12 -7.484 4.678 -15.330 1.00 1.75 C HETATM 0 HZ DPN A 12 -8.253 4.123 -15.867 1.00 1.75 H new HETATM 0 HE2 DPN A 12 -8.753 6.392 -14.955 1.00 2.50 H new HETATM 0 HE1 DPN A 12 -5.991 3.125 -15.537 1.00 2.30 H new HETATM 0 HD2 DPN A 12 -6.986 7.678 -13.760 1.00 2.36 H new HETATM 0 HD1 DPN A 12 -4.236 4.391 -14.308 1.00 2.15 H new HETATM 0 HB3 DPN A 12 -3.548 6.188 -13.101 1.00 1.35 H new HETATM 0 HB2 DPN A 12 -4.819 6.769 -12.043 1.00 1.35 H new HETATM 0 HA DPN A 12 -3.857 8.325 -14.447 1.00 1.04 H new ATOM 186 N HIS A 13 -2.463 9.935 -12.560 1.00 0.79 N ATOM 187 CA HIS A 13 -1.294 10.404 -11.842 1.00 0.75 C ATOM 188 C HIS A 13 -1.459 10.122 -10.349 1.00 0.60 C ATOM 189 O HIS A 13 -0.567 9.566 -9.711 1.00 0.64 O ATOM 190 CB HIS A 13 -1.043 11.890 -12.142 1.00 0.78 C ATOM 191 CG HIS A 13 0.404 12.172 -12.451 1.00 1.30 C ATOM 192 ND1 HIS A 13 0.914 12.484 -13.693 1.00 2.47 N ATOM 193 CD2 HIS A 13 1.451 12.113 -11.571 1.00 1.83 C ATOM 194 CE1 HIS A 13 2.244 12.620 -13.558 1.00 2.70 C ATOM 195 NE2 HIS A 13 2.618 12.401 -12.287 1.00 2.23 N ATOM 0 H HIS A 13 -3.027 10.675 -12.978 1.00 0.79 H new ATOM 0 HA HIS A 13 -0.410 9.863 -12.179 1.00 0.75 H new ATOM 0 HB2 HIS A 13 -1.660 12.197 -12.987 1.00 0.78 H new ATOM 0 HB3 HIS A 13 -1.353 12.489 -11.286 1.00 0.78 H new ATOM 0 HD2 HIS A 13 1.388 11.886 -10.517 1.00 1.83 H new ATOM 0 HE1 HIS A 13 2.920 12.871 -14.362 1.00 2.70 H new ATOM 0 HE2 HIS A 13 3.567 12.437 -11.916 1.00 2.23 H new ATOM 203 N LEU A 14 -2.620 10.475 -9.794 1.00 0.47 N ATOM 204 CA LEU A 14 -2.906 10.328 -8.374 1.00 0.38 C ATOM 205 C LEU A 14 -3.137 8.873 -7.977 1.00 0.44 C ATOM 206 O LEU A 14 -3.196 8.585 -6.789 1.00 0.38 O ATOM 207 CB LEU A 14 -4.034 11.288 -7.936 1.00 0.42 C ATOM 208 CG LEU A 14 -5.447 10.690 -7.768 1.00 1.71 C ATOM 209 CD1 LEU A 14 -5.658 10.009 -6.408 1.00 2.56 C ATOM 210 CD2 LEU A 14 -6.492 11.803 -7.887 1.00 2.48 C ATOM 0 H LEU A 14 -3.393 10.874 -10.327 1.00 0.47 H new ATOM 0 HA LEU A 14 -2.019 10.627 -7.815 1.00 0.38 H new ATOM 0 HB2 LEU A 14 -3.744 11.739 -6.987 1.00 0.42 H new ATOM 0 HB3 LEU A 14 -4.094 12.094 -8.667 1.00 0.42 H new ATOM 0 HG LEU A 14 -5.554 9.939 -8.551 1.00 1.71 H new ATOM 0 HD11 LEU A 14 -6.671 9.610 -6.354 1.00 2.56 H new ATOM 0 HD12 LEU A 14 -4.941 9.196 -6.293 1.00 2.56 H new ATOM 0 HD13 LEU A 14 -5.512 10.737 -5.610 1.00 2.56 H new ATOM 0 HD21 LEU A 14 -7.489 11.380 -7.768 1.00 2.48 H new ATOM 0 HD22 LEU A 14 -6.319 12.549 -7.111 1.00 2.48 H new ATOM 0 HD23 LEU A 14 -6.412 12.274 -8.867 1.00 2.48 H new HETATM 222 N AIB A 15 -3.189 7.929 -8.925 1.00 0.61 N HETATM 223 CA AIB A 15 -3.149 6.501 -8.636 1.00 0.72 C HETATM 224 C AIB A 15 -1.854 6.196 -7.884 1.00 0.64 C HETATM 225 O AIB A 15 -1.810 5.307 -7.039 1.00 0.63 O HETATM 226 CB1 AIB A 15 -3.176 5.661 -9.919 1.00 0.95 C HETATM 227 CB2 AIB A 15 -4.416 6.107 -7.863 1.00 0.78 C HETATM 0 H AIB A 15 -3.261 8.143 -9.920 1.00 0.61 H new HETATM 0 HB11 AIB A 15 -3.145 4.602 -9.661 1.00 0.95 H new HETATM 0 HB12 AIB A 15 -4.090 5.873 -10.473 1.00 0.95 H new HETATM 0 HB13 AIB A 15 -2.312 5.910 -10.535 1.00 0.95 H new HETATM 0 HB21 AIB A 15 -4.391 5.039 -7.644 1.00 0.78 H new HETATM 0 HB22 AIB A 15 -4.462 6.668 -6.930 1.00 0.78 H new HETATM 0 HB23 AIB A 15 -5.295 6.334 -8.466 1.00 0.78 H new ATOM 235 N ARG A 16 -0.779 6.948 -8.153 1.00 0.61 N ATOM 236 CA ARG A 16 0.458 6.750 -7.414 1.00 0.59 C ATOM 237 C ARG A 16 0.376 7.320 -5.990 1.00 0.41 C ATOM 238 O ARG A 16 1.372 7.384 -5.281 1.00 0.60 O ATOM 239 CB ARG A 16 1.678 7.256 -8.198 1.00 0.83 C ATOM 240 CG ARG A 16 1.999 6.373 -9.416 1.00 1.33 C ATOM 241 CD ARG A 16 1.057 6.593 -10.608 1.00 1.47 C ATOM 242 NE ARG A 16 1.482 5.818 -11.784 1.00 2.15 N ATOM 243 CZ ARG A 16 1.257 4.511 -11.977 1.00 2.37 C ATOM 244 NH1 ARG A 16 0.644 3.786 -11.040 1.00 2.99 N ATOM 245 NH2 ARG A 16 1.648 3.928 -13.112 1.00 3.05 N ATOM 0 H ARG A 16 -0.746 7.681 -8.862 1.00 0.61 H new ATOM 0 HA ARG A 16 0.599 5.676 -7.297 1.00 0.59 H new ATOM 0 HB2 ARG A 16 1.494 8.277 -8.531 1.00 0.83 H new ATOM 0 HB3 ARG A 16 2.544 7.287 -7.537 1.00 0.83 H new ATOM 0 HG2 ARG A 16 3.023 6.568 -9.734 1.00 1.33 H new ATOM 0 HG3 ARG A 16 1.952 5.326 -9.116 1.00 1.33 H new ATOM 0 HD2 ARG A 16 0.043 6.306 -10.329 1.00 1.47 H new ATOM 0 HD3 ARG A 16 1.030 7.653 -10.860 1.00 1.47 H new ATOM 0 HE ARG A 16 1.991 6.317 -12.514 1.00 2.15 H new ATOM 0 HH11 ARG A 16 0.343 4.226 -10.170 1.00 2.99 H new ATOM 0 HH12 ARG A 16 0.476 2.792 -11.193 1.00 2.99 H new ATOM 0 HH21 ARG A 16 2.118 4.477 -13.832 1.00 3.05 H new ATOM 0 HH22 ARG A 16 1.477 2.933 -13.260 1.00 3.05 H new ATOM 259 N GLU A 17 -0.826 7.662 -5.537 1.00 0.30 N ATOM 260 CA GLU A 17 -1.192 7.947 -4.173 1.00 0.30 C ATOM 261 C GLU A 17 -2.221 6.894 -3.741 1.00 0.33 C ATOM 262 O GLU A 17 -1.972 6.072 -2.869 1.00 0.36 O ATOM 263 CB GLU A 17 -1.747 9.367 -4.078 1.00 0.41 C ATOM 264 CG GLU A 17 -0.900 10.283 -3.185 1.00 0.60 C ATOM 265 CD GLU A 17 -1.738 11.409 -2.572 1.00 1.47 C ATOM 266 OE1 GLU A 17 -2.683 11.865 -3.253 1.00 2.63 O ATOM 267 OE2 GLU A 17 -1.432 11.783 -1.419 1.00 2.45 O ATOM 0 H GLU A 17 -1.622 7.751 -6.169 1.00 0.30 H new ATOM 0 HA GLU A 17 -0.331 7.897 -3.507 1.00 0.30 H new ATOM 0 HB2 GLU A 17 -1.805 9.796 -5.078 1.00 0.41 H new ATOM 0 HB3 GLU A 17 -2.764 9.328 -3.688 1.00 0.41 H new ATOM 0 HG2 GLU A 17 -0.443 9.695 -2.389 1.00 0.60 H new ATOM 0 HG3 GLU A 17 -0.087 10.712 -3.771 1.00 0.60 H new ATOM 274 N VAL A 18 -3.389 6.838 -4.375 1.00 0.45 N ATOM 275 CA VAL A 18 -4.477 6.057 -3.786 1.00 0.64 C ATOM 276 C VAL A 18 -4.300 4.560 -4.037 1.00 0.74 C ATOM 277 O VAL A 18 -5.022 3.752 -3.462 1.00 0.90 O ATOM 278 CB VAL A 18 -5.849 6.547 -4.307 1.00 0.79 C ATOM 279 CG1 VAL A 18 -6.594 5.603 -5.268 1.00 0.94 C ATOM 280 CG2 VAL A 18 -6.792 6.780 -3.133 1.00 0.92 C ATOM 0 H VAL A 18 -3.604 7.301 -5.258 1.00 0.45 H new ATOM 0 HA VAL A 18 -4.444 6.211 -2.707 1.00 0.64 H new ATOM 0 HB VAL A 18 -5.598 7.448 -4.867 1.00 0.79 H new ATOM 0 HG11 VAL A 18 -7.540 6.056 -5.563 1.00 0.94 H new ATOM 0 HG12 VAL A 18 -5.983 5.430 -6.154 1.00 0.94 H new ATOM 0 HG13 VAL A 18 -6.787 4.653 -4.769 1.00 0.94 H new ATOM 0 HG21 VAL A 18 -7.757 7.125 -3.504 1.00 0.92 H new ATOM 0 HG22 VAL A 18 -6.927 5.848 -2.584 1.00 0.92 H new ATOM 0 HG23 VAL A 18 -6.368 7.534 -2.470 1.00 0.92 H new ATOM 290 N LEU A 19 -3.343 4.183 -4.881 1.00 0.70 N ATOM 291 CA LEU A 19 -3.008 2.812 -5.179 1.00 0.85 C ATOM 292 C LEU A 19 -1.595 2.529 -4.718 1.00 0.76 C ATOM 293 O LEU A 19 -1.371 1.487 -4.136 1.00 0.80 O ATOM 294 CB LEU A 19 -3.227 2.538 -6.667 1.00 1.02 C ATOM 295 CG LEU A 19 -3.343 1.042 -6.982 1.00 1.19 C ATOM 296 CD1 LEU A 19 -4.228 0.872 -8.219 1.00 1.24 C ATOM 297 CD2 LEU A 19 -1.984 0.395 -7.270 1.00 1.30 C ATOM 0 H LEU A 19 -2.766 4.854 -5.388 1.00 0.70 H new ATOM 0 HA LEU A 19 -3.662 2.128 -4.638 1.00 0.85 H new ATOM 0 HB2 LEU A 19 -4.134 3.046 -6.996 1.00 1.02 H new ATOM 0 HB3 LEU A 19 -2.400 2.962 -7.236 1.00 1.02 H new ATOM 0 HG LEU A 19 -3.769 0.552 -6.106 1.00 1.19 H new ATOM 0 HD11 LEU A 19 -4.321 -0.188 -8.457 1.00 1.24 H new ATOM 0 HD12 LEU A 19 -5.216 1.287 -8.019 1.00 1.24 H new ATOM 0 HD13 LEU A 19 -3.778 1.395 -9.063 1.00 1.24 H new ATOM 0 HD21 LEU A 19 -2.124 -0.664 -7.487 1.00 1.30 H new ATOM 0 HD22 LEU A 19 -1.523 0.883 -8.129 1.00 1.30 H new ATOM 0 HD23 LEU A 19 -1.337 0.505 -6.400 1.00 1.30 H new ATOM 309 N GLU A 20 -0.628 3.413 -4.936 1.00 0.68 N ATOM 310 CA GLU A 20 0.725 3.161 -4.461 1.00 0.65 C ATOM 311 C GLU A 20 0.805 3.344 -2.956 1.00 0.45 C ATOM 312 O GLU A 20 1.347 2.494 -2.262 1.00 0.43 O ATOM 313 CB GLU A 20 1.718 4.072 -5.176 1.00 0.73 C ATOM 314 CG GLU A 20 3.125 3.475 -5.273 1.00 0.83 C ATOM 315 CD GLU A 20 3.897 4.112 -6.433 1.00 2.00 C ATOM 316 OE1 GLU A 20 3.422 3.953 -7.584 1.00 3.55 O ATOM 317 OE2 GLU A 20 4.943 4.740 -6.167 1.00 2.54 O ATOM 0 H GLU A 20 -0.753 4.296 -5.430 1.00 0.68 H new ATOM 0 HA GLU A 20 0.987 2.128 -4.689 1.00 0.65 H new ATOM 0 HB2 GLU A 20 1.350 4.282 -6.180 1.00 0.73 H new ATOM 0 HB3 GLU A 20 1.771 5.025 -4.650 1.00 0.73 H new ATOM 0 HG2 GLU A 20 3.661 3.638 -4.338 1.00 0.83 H new ATOM 0 HG3 GLU A 20 3.060 2.397 -5.420 1.00 0.83 H new ATOM 324 N MET A 21 0.255 4.442 -2.440 1.00 0.33 N ATOM 325 CA MET A 21 0.258 4.720 -1.015 1.00 0.24 C ATOM 326 C MET A 21 -0.647 3.728 -0.319 1.00 0.31 C ATOM 327 O MET A 21 -0.253 3.150 0.681 1.00 0.30 O ATOM 328 CB MET A 21 -0.207 6.143 -0.700 1.00 0.29 C ATOM 329 CG MET A 21 0.630 6.774 0.415 1.00 0.43 C ATOM 330 SD MET A 21 0.531 8.583 0.504 1.00 1.86 S ATOM 331 CE MET A 21 -1.239 8.859 0.222 1.00 2.50 C ATOM 0 H MET A 21 -0.203 5.160 -3.002 1.00 0.33 H new ATOM 0 HA MET A 21 1.283 4.626 -0.657 1.00 0.24 H new ATOM 0 HB2 MET A 21 -0.139 6.756 -1.599 1.00 0.29 H new ATOM 0 HB3 MET A 21 -1.256 6.127 -0.404 1.00 0.29 H new ATOM 0 HG2 MET A 21 0.310 6.359 1.371 1.00 0.43 H new ATOM 0 HG3 MET A 21 1.672 6.487 0.275 1.00 0.43 H new ATOM 0 HE1 MET A 21 -1.465 9.919 0.337 1.00 2.50 H new ATOM 0 HE2 MET A 21 -1.501 8.539 -0.787 1.00 2.50 H new ATOM 0 HE3 MET A 21 -1.817 8.285 0.946 1.00 2.50 H new ATOM 341 N ALA A 22 -1.862 3.529 -0.835 1.00 0.46 N ATOM 342 CA ALA A 22 -2.756 2.548 -0.219 1.00 0.61 C ATOM 343 C ALA A 22 -2.142 1.147 -0.243 1.00 0.61 C ATOM 344 O ALA A 22 -2.138 0.439 0.761 1.00 0.62 O ATOM 345 CB ALA A 22 -4.121 2.534 -0.903 1.00 0.82 C ATOM 0 H ALA A 22 -2.239 4.015 -1.649 1.00 0.46 H new ATOM 0 HA ALA A 22 -2.895 2.847 0.820 1.00 0.61 H new ATOM 0 HB1 ALA A 22 -4.761 1.795 -0.422 1.00 0.82 H new ATOM 0 HB2 ALA A 22 -4.579 3.520 -0.821 1.00 0.82 H new ATOM 0 HB3 ALA A 22 -3.998 2.278 -1.955 1.00 0.82 H new ATOM 351 N ARG A 23 -1.627 0.711 -1.395 1.00 0.67 N ATOM 352 CA ARG A 23 -1.081 -0.632 -1.522 1.00 0.76 C ATOM 353 C ARG A 23 0.131 -0.775 -0.618 1.00 0.63 C ATOM 354 O ARG A 23 0.328 -1.849 -0.070 1.00 0.70 O ATOM 355 CB ARG A 23 -0.721 -0.942 -2.980 1.00 0.91 C ATOM 356 CG ARG A 23 -0.224 -2.370 -3.216 1.00 1.32 C ATOM 357 CD ARG A 23 -1.291 -3.225 -3.906 1.00 2.48 C ATOM 358 NE ARG A 23 -0.799 -4.585 -4.173 1.00 2.94 N ATOM 359 CZ ARG A 23 -0.768 -5.593 -3.292 1.00 4.27 C ATOM 360 NH1 ARG A 23 -1.195 -5.405 -2.043 1.00 5.48 N ATOM 361 NH2 ARG A 23 -0.303 -6.789 -3.660 1.00 4.98 N ATOM 0 H ARG A 23 -1.579 1.270 -2.247 1.00 0.67 H new ATOM 0 HA ARG A 23 -1.838 -1.353 -1.213 1.00 0.76 H new ATOM 0 HB2 ARG A 23 -1.598 -0.767 -3.604 1.00 0.91 H new ATOM 0 HB3 ARG A 23 0.048 -0.243 -3.309 1.00 0.91 H new ATOM 0 HG2 ARG A 23 0.678 -2.347 -3.828 1.00 1.32 H new ATOM 0 HG3 ARG A 23 0.049 -2.824 -2.263 1.00 1.32 H new ATOM 0 HD2 ARG A 23 -2.181 -3.275 -3.279 1.00 2.48 H new ATOM 0 HD3 ARG A 23 -1.588 -2.753 -4.843 1.00 2.48 H new ATOM 0 HE ARG A 23 -0.451 -4.777 -5.112 1.00 2.94 H new ATOM 0 HH11 ARG A 23 -1.547 -4.491 -1.756 1.00 5.48 H new ATOM 0 HH12 ARG A 23 -1.170 -6.175 -1.374 1.00 5.48 H new ATOM 0 HH21 ARG A 23 0.029 -6.936 -4.613 1.00 4.98 H new ATOM 0 HH22 ARG A 23 -0.280 -7.556 -2.988 1.00 4.98 H new ATOM 375 N ALA A 24 0.944 0.270 -0.485 1.00 0.50 N ATOM 376 CA ALA A 24 2.130 0.278 0.344 1.00 0.44 C ATOM 377 C ALA A 24 1.754 0.163 1.808 1.00 0.31 C ATOM 378 O ALA A 24 2.332 -0.649 2.509 1.00 0.30 O ATOM 379 CB ALA A 24 2.948 1.551 0.115 1.00 0.44 C ATOM 0 H ALA A 24 0.785 1.155 -0.967 1.00 0.50 H new ATOM 0 HA ALA A 24 2.740 -0.581 0.066 1.00 0.44 H new ATOM 0 HB1 ALA A 24 3.834 1.533 0.749 1.00 0.44 H new ATOM 0 HB2 ALA A 24 3.251 1.605 -0.931 1.00 0.44 H new ATOM 0 HB3 ALA A 24 2.342 2.422 0.363 1.00 0.44 H new ATOM 385 N GLU A 25 0.795 0.958 2.275 1.00 0.28 N ATOM 386 CA GLU A 25 0.300 0.949 3.642 1.00 0.32 C ATOM 387 C GLU A 25 -0.243 -0.435 3.970 1.00 0.40 C ATOM 388 O GLU A 25 0.007 -0.952 5.048 1.00 0.42 O ATOM 389 CB GLU A 25 -0.745 2.056 3.810 1.00 0.41 C ATOM 390 CG GLU A 25 -1.340 2.115 5.225 1.00 0.54 C ATOM 391 CD GLU A 25 -2.835 1.787 5.222 1.00 1.86 C ATOM 392 OE1 GLU A 25 -3.171 0.658 4.799 1.00 3.19 O ATOM 393 OE2 GLU A 25 -3.619 2.678 5.619 1.00 2.79 O ATOM 0 H GLU A 25 0.327 1.649 1.689 1.00 0.28 H new ATOM 0 HA GLU A 25 1.103 1.156 4.349 1.00 0.32 H new ATOM 0 HB2 GLU A 25 -0.288 3.017 3.574 1.00 0.41 H new ATOM 0 HB3 GLU A 25 -1.549 1.900 3.091 1.00 0.41 H new ATOM 0 HG2 GLU A 25 -0.814 1.412 5.871 1.00 0.54 H new ATOM 0 HG3 GLU A 25 -1.186 3.109 5.644 1.00 0.54 H new ATOM 400 N GLN A 26 -0.903 -1.085 3.018 1.00 0.52 N ATOM 401 CA GLN A 26 -1.380 -2.438 3.191 1.00 0.67 C ATOM 402 C GLN A 26 -0.213 -3.413 3.192 1.00 0.57 C ATOM 403 O GLN A 26 -0.181 -4.327 4.009 1.00 0.56 O ATOM 404 CB GLN A 26 -2.445 -2.780 2.144 1.00 0.92 C ATOM 405 CG GLN A 26 -2.901 -4.243 2.255 1.00 1.19 C ATOM 406 CD GLN A 26 -4.312 -4.451 1.705 1.00 2.23 C ATOM 407 OE1 GLN A 26 -5.290 -4.045 2.314 1.00 3.63 O ATOM 408 NE2 GLN A 26 -4.465 -5.109 0.561 1.00 2.53 N ATOM 0 H GLN A 26 -1.119 -0.682 2.106 1.00 0.52 H new ATOM 0 HA GLN A 26 -1.867 -2.525 4.162 1.00 0.67 H new ATOM 0 HB2 GLN A 26 -3.304 -2.121 2.269 1.00 0.92 H new ATOM 0 HB3 GLN A 26 -2.046 -2.598 1.146 1.00 0.92 H new ATOM 0 HG2 GLN A 26 -2.204 -4.881 1.713 1.00 1.19 H new ATOM 0 HG3 GLN A 26 -2.871 -4.553 3.300 1.00 1.19 H new ATOM 0 HE21 GLN A 26 -3.647 -5.447 0.054 1.00 2.53 H new ATOM 0 HE22 GLN A 26 -5.400 -5.276 0.190 1.00 2.53 H new ATOM 417 N LEU A 27 0.768 -3.242 2.308 1.00 0.55 N ATOM 418 CA LEU A 27 1.918 -4.131 2.299 1.00 0.55 C ATOM 419 C LEU A 27 2.721 -3.926 3.572 1.00 0.43 C ATOM 420 O LEU A 27 3.406 -4.839 3.997 1.00 0.48 O ATOM 421 CB LEU A 27 2.823 -3.918 1.071 1.00 0.62 C ATOM 422 CG LEU A 27 2.907 -5.195 0.221 1.00 0.72 C ATOM 423 CD1 LEU A 27 1.662 -5.323 -0.656 1.00 1.43 C ATOM 424 CD2 LEU A 27 4.152 -5.174 -0.668 1.00 0.90 C ATOM 0 H LEU A 27 0.787 -2.507 1.601 1.00 0.55 H new ATOM 0 HA LEU A 27 1.543 -5.153 2.245 1.00 0.55 H new ATOM 0 HB2 LEU A 27 2.434 -3.099 0.466 1.00 0.62 H new ATOM 0 HB3 LEU A 27 3.822 -3.627 1.397 1.00 0.62 H new ATOM 0 HG LEU A 27 2.969 -6.049 0.896 1.00 0.72 H new ATOM 0 HD11 LEU A 27 1.731 -6.231 -1.255 1.00 1.43 H new ATOM 0 HD12 LEU A 27 0.775 -5.371 -0.024 1.00 1.43 H new ATOM 0 HD13 LEU A 27 1.591 -4.458 -1.315 1.00 1.43 H new ATOM 0 HD21 LEU A 27 4.191 -6.088 -1.261 1.00 0.90 H new ATOM 0 HD22 LEU A 27 4.110 -4.311 -1.333 1.00 0.90 H new ATOM 0 HD23 LEU A 27 5.043 -5.108 -0.044 1.00 0.90 H new ATOM 436 N ALA A 28 2.674 -2.736 4.167 1.00 0.30 N ATOM 437 CA ALA A 28 3.559 -2.334 5.241 1.00 0.24 C ATOM 438 C ALA A 28 2.975 -2.842 6.542 1.00 0.22 C ATOM 439 O ALA A 28 3.656 -3.495 7.326 1.00 0.24 O ATOM 440 CB ALA A 28 3.714 -0.811 5.260 1.00 0.28 C ATOM 0 H ALA A 28 2.003 -2.014 3.905 1.00 0.30 H new ATOM 0 HA ALA A 28 4.553 -2.758 5.096 1.00 0.24 H new ATOM 0 HB1 ALA A 28 4.382 -0.523 6.072 1.00 0.28 H new ATOM 0 HB2 ALA A 28 4.132 -0.476 4.311 1.00 0.28 H new ATOM 0 HB3 ALA A 28 2.739 -0.348 5.411 1.00 0.28 H new ATOM 446 N GLN A 29 1.685 -2.598 6.756 1.00 0.32 N ATOM 447 CA GLN A 29 0.980 -3.138 7.894 1.00 0.48 C ATOM 448 C GLN A 29 0.981 -4.660 7.812 1.00 0.42 C ATOM 449 O GLN A 29 1.157 -5.325 8.824 1.00 0.43 O ATOM 450 CB GLN A 29 -0.427 -2.542 7.994 1.00 0.78 C ATOM 451 CG GLN A 29 -1.171 -3.143 9.197 1.00 0.98 C ATOM 452 CD GLN A 29 -2.353 -2.301 9.673 1.00 1.79 C ATOM 453 OE1 GLN A 29 -2.458 -1.117 9.388 1.00 2.84 O ATOM 454 NE2 GLN A 29 -3.252 -2.891 10.449 1.00 2.38 N ATOM 0 H GLN A 29 1.109 -2.022 6.143 1.00 0.32 H new ATOM 0 HA GLN A 29 1.490 -2.859 8.816 1.00 0.48 H new ATOM 0 HB2 GLN A 29 -0.365 -1.459 8.099 1.00 0.78 H new ATOM 0 HB3 GLN A 29 -0.981 -2.742 7.077 1.00 0.78 H new ATOM 0 HG2 GLN A 29 -1.529 -4.138 8.931 1.00 0.98 H new ATOM 0 HG3 GLN A 29 -0.469 -3.267 10.022 1.00 0.98 H new ATOM 0 HE21 GLN A 29 -3.155 -3.880 10.681 1.00 2.38 H new ATOM 0 HE22 GLN A 29 -4.040 -2.356 10.814 1.00 2.38 H new ATOM 463 N GLN A 30 0.839 -5.235 6.620 1.00 0.45 N ATOM 464 CA GLN A 30 0.791 -6.677 6.448 1.00 0.51 C ATOM 465 C GLN A 30 2.193 -7.256 6.280 1.00 0.41 C ATOM 466 O GLN A 30 2.354 -8.464 6.200 1.00 0.55 O ATOM 467 CB GLN A 30 -0.110 -7.031 5.260 1.00 0.73 C ATOM 468 CG GLN A 30 -0.763 -8.413 5.389 1.00 0.97 C ATOM 469 CD GLN A 30 -1.921 -8.387 6.384 1.00 2.69 C ATOM 470 OE1 GLN A 30 -1.721 -8.258 7.585 1.00 4.16 O ATOM 471 NE2 GLN A 30 -3.155 -8.498 5.905 1.00 3.33 N ATOM 0 H GLN A 30 0.754 -4.711 5.749 1.00 0.45 H new ATOM 0 HA GLN A 30 0.365 -7.124 7.346 1.00 0.51 H new ATOM 0 HB2 GLN A 30 -0.890 -6.275 5.165 1.00 0.73 H new ATOM 0 HB3 GLN A 30 0.479 -6.998 4.343 1.00 0.73 H new ATOM 0 HG2 GLN A 30 -1.125 -8.739 4.414 1.00 0.97 H new ATOM 0 HG3 GLN A 30 -0.019 -9.141 5.712 1.00 0.97 H new ATOM 0 HE21 GLN A 30 -3.305 -8.605 4.902 1.00 3.33 H new ATOM 0 HE22 GLN A 30 -3.953 -8.476 6.540 1.00 3.33 H new ATOM 480 N ALA A 31 3.219 -6.414 6.256 1.00 0.32 N ATOM 481 CA ALA A 31 4.604 -6.835 6.302 1.00 0.36 C ATOM 482 C ALA A 31 5.034 -6.927 7.750 1.00 0.25 C ATOM 483 O ALA A 31 5.659 -7.900 8.133 1.00 0.30 O ATOM 484 CB ALA A 31 5.520 -5.850 5.575 1.00 0.46 C ATOM 0 H ALA A 31 3.104 -5.402 6.203 1.00 0.32 H new ATOM 0 HA ALA A 31 4.685 -7.802 5.805 1.00 0.36 H new ATOM 0 HB1 ALA A 31 6.550 -6.201 5.632 1.00 0.46 H new ATOM 0 HB2 ALA A 31 5.219 -5.777 4.530 1.00 0.46 H new ATOM 0 HB3 ALA A 31 5.445 -4.869 6.044 1.00 0.46 H new ATOM 490 N HIS A 32 4.753 -5.905 8.555 1.00 0.24 N ATOM 491 CA HIS A 32 5.278 -5.770 9.895 1.00 0.36 C ATOM 492 C HIS A 32 4.376 -6.514 10.849 1.00 0.36 C ATOM 493 O HIS A 32 4.873 -7.199 11.728 1.00 0.43 O ATOM 494 CB HIS A 32 5.395 -4.290 10.285 1.00 0.55 C ATOM 495 CG HIS A 32 6.689 -3.937 10.985 1.00 0.75 C ATOM 496 ND1 HIS A 32 6.857 -2.917 11.898 1.00 0.82 N ATOM 497 CD2 HIS A 32 7.912 -4.532 10.810 1.00 1.49 C ATOM 498 CE1 HIS A 32 8.151 -2.909 12.264 1.00 0.86 C ATOM 499 NE2 HIS A 32 8.829 -3.880 11.634 1.00 1.37 N ATOM 0 H HIS A 32 4.141 -5.137 8.281 1.00 0.24 H new ATOM 0 HA HIS A 32 6.280 -6.198 9.941 1.00 0.36 H new ATOM 0 HB2 HIS A 32 5.302 -3.680 9.386 1.00 0.55 H new ATOM 0 HB3 HIS A 32 4.560 -4.029 10.935 1.00 0.55 H new ATOM 0 HD2 HIS A 32 8.127 -5.360 10.150 1.00 1.49 H new ATOM 0 HE1 HIS A 32 8.585 -2.215 12.969 1.00 0.86 H new ATOM 0 HE2 HIS A 32 9.820 -4.098 11.737 1.00 1.37 H new ATOM 507 N SER A 33 3.060 -6.413 10.659 1.00 0.41 N ATOM 508 CA SER A 33 2.121 -7.227 11.420 1.00 0.55 C ATOM 509 C SER A 33 2.401 -8.691 11.114 1.00 0.44 C ATOM 510 O SER A 33 2.607 -9.494 12.023 1.00 0.44 O ATOM 511 CB SER A 33 0.663 -6.841 11.134 1.00 0.76 C ATOM 512 OG SER A 33 -0.199 -7.392 12.109 1.00 1.06 O ATOM 0 H SER A 33 2.625 -5.779 9.988 1.00 0.41 H new ATOM 0 HA SER A 33 2.263 -7.049 12.486 1.00 0.55 H new ATOM 0 HB2 SER A 33 0.564 -5.756 11.125 1.00 0.76 H new ATOM 0 HB3 SER A 33 0.375 -7.196 10.144 1.00 0.76 H new ATOM 0 HG SER A 33 -1.124 -7.134 11.911 1.00 1.06 H new ATOM 518 N ASN A 34 2.463 -9.037 9.825 1.00 0.40 N ATOM 519 CA ASN A 34 2.736 -10.420 9.460 1.00 0.42 C ATOM 520 C ASN A 34 4.083 -10.866 9.997 1.00 0.30 C ATOM 521 O ASN A 34 4.174 -11.949 10.538 1.00 0.40 O ATOM 522 CB ASN A 34 2.670 -10.678 7.959 1.00 0.55 C ATOM 523 CG ASN A 34 2.818 -12.168 7.685 1.00 0.85 C ATOM 524 OD1 ASN A 34 1.912 -12.942 7.961 1.00 1.22 O ATOM 525 ND2 ASN A 34 3.958 -12.601 7.162 1.00 1.49 N ATOM 0 H ASN A 34 2.332 -8.397 9.042 1.00 0.40 H new ATOM 0 HA ASN A 34 1.942 -11.008 9.919 1.00 0.42 H new ATOM 0 HB2 ASN A 34 1.722 -10.318 7.560 1.00 0.55 H new ATOM 0 HB3 ASN A 34 3.460 -10.125 7.451 1.00 0.55 H new ATOM 0 HD21 ASN A 34 4.091 -13.596 6.983 1.00 1.49 H new ATOM 0 HD22 ASN A 34 4.701 -11.939 6.939 1.00 1.49 H new ATOM 532 N ARG A 35 5.128 -10.051 9.875 1.00 0.21 N ATOM 533 CA ARG A 35 6.454 -10.347 10.391 1.00 0.32 C ATOM 534 C ARG A 35 6.444 -10.387 11.903 1.00 0.34 C ATOM 535 O ARG A 35 7.286 -11.047 12.474 1.00 0.42 O ATOM 536 CB ARG A 35 7.517 -9.347 9.922 1.00 0.50 C ATOM 537 CG ARG A 35 7.969 -9.637 8.486 1.00 1.90 C ATOM 538 CD ARG A 35 8.767 -8.443 7.952 1.00 2.64 C ATOM 539 NE ARG A 35 9.213 -8.668 6.569 1.00 4.24 N ATOM 540 CZ ARG A 35 9.719 -7.726 5.763 1.00 5.13 C ATOM 541 NH1 ARG A 35 9.863 -6.475 6.204 1.00 4.79 N ATOM 542 NH2 ARG A 35 10.080 -8.035 4.518 1.00 6.80 N ATOM 0 H ARG A 35 5.071 -9.148 9.404 1.00 0.21 H new ATOM 0 HA ARG A 35 6.720 -11.326 9.992 1.00 0.32 H new ATOM 0 HB2 ARG A 35 7.117 -8.335 9.981 1.00 0.50 H new ATOM 0 HB3 ARG A 35 8.377 -9.389 10.590 1.00 0.50 H new ATOM 0 HG2 ARG A 35 8.582 -10.538 8.461 1.00 1.90 H new ATOM 0 HG3 ARG A 35 7.103 -9.823 7.851 1.00 1.90 H new ATOM 0 HD2 ARG A 35 8.152 -7.544 7.995 1.00 2.64 H new ATOM 0 HD3 ARG A 35 9.633 -8.268 8.591 1.00 2.64 H new ATOM 0 HE ARG A 35 9.131 -9.613 6.195 1.00 4.24 H new ATOM 0 HH11 ARG A 35 9.588 -6.235 7.156 1.00 4.79 H new ATOM 0 HH12 ARG A 35 10.249 -5.759 5.589 1.00 4.79 H new ATOM 0 HH21 ARG A 35 9.971 -8.990 4.178 1.00 6.80 H new ATOM 0 HH22 ARG A 35 10.465 -7.316 3.905 1.00 6.80 H new ATOM 556 N LYS A 36 5.539 -9.711 12.596 1.00 0.34 N ATOM 557 CA LYS A 36 5.530 -9.788 14.039 1.00 0.46 C ATOM 558 C LYS A 36 5.131 -11.200 14.442 1.00 0.53 C ATOM 559 O LYS A 36 5.769 -11.817 15.287 1.00 0.70 O ATOM 560 CB LYS A 36 4.634 -8.714 14.646 1.00 0.51 C ATOM 561 CG LYS A 36 5.403 -7.920 15.710 1.00 0.86 C ATOM 562 CD LYS A 36 6.364 -6.931 15.028 1.00 2.78 C ATOM 563 CE LYS A 36 7.614 -6.657 15.873 1.00 3.84 C ATOM 564 NZ LYS A 36 7.294 -6.037 17.176 1.00 3.99 N ATOM 0 H LYS A 36 4.818 -9.116 12.188 1.00 0.34 H new ATOM 0 HA LYS A 36 6.525 -9.587 14.435 1.00 0.46 H new ATOM 0 HB2 LYS A 36 4.281 -8.041 13.865 1.00 0.51 H new ATOM 0 HB3 LYS A 36 3.753 -9.175 15.092 1.00 0.51 H new ATOM 0 HG2 LYS A 36 4.705 -7.380 16.350 1.00 0.86 H new ATOM 0 HG3 LYS A 36 5.962 -8.601 16.352 1.00 0.86 H new ATOM 0 HD2 LYS A 36 6.664 -7.329 14.059 1.00 2.78 H new ATOM 0 HD3 LYS A 36 5.843 -5.992 14.840 1.00 2.78 H new ATOM 0 HE2 LYS A 36 8.147 -7.593 16.041 1.00 3.84 H new ATOM 0 HE3 LYS A 36 8.287 -6.002 15.319 1.00 3.84 H new ATOM 0 HZ1 LYS A 36 8.174 -5.857 17.700 1.00 3.99 H new ATOM 0 HZ2 LYS A 36 6.794 -5.138 17.020 1.00 3.99 H new ATOM 0 HZ3 LYS A 36 6.688 -6.679 17.726 1.00 3.99 H new ATOM 578 N LEU A 37 4.067 -11.708 13.822 1.00 0.49 N ATOM 579 CA LEU A 37 3.517 -13.017 14.138 1.00 0.64 C ATOM 580 C LEU A 37 4.363 -14.136 13.530 1.00 0.50 C ATOM 581 O LEU A 37 4.568 -15.178 14.141 1.00 0.64 O ATOM 582 CB LEU A 37 2.069 -13.086 13.629 1.00 0.78 C ATOM 583 CG LEU A 37 1.167 -11.986 14.218 1.00 1.82 C ATOM 584 CD1 LEU A 37 -0.203 -12.018 13.536 1.00 2.02 C ATOM 585 CD2 LEU A 37 0.983 -12.153 15.728 1.00 3.31 C ATOM 0 H LEU A 37 3.563 -11.217 13.083 1.00 0.49 H new ATOM 0 HA LEU A 37 3.530 -13.158 15.219 1.00 0.64 H new ATOM 0 HB2 LEU A 37 2.068 -13.004 12.542 1.00 0.78 H new ATOM 0 HB3 LEU A 37 1.650 -14.062 13.876 1.00 0.78 H new ATOM 0 HG LEU A 37 1.654 -11.028 14.038 1.00 1.82 H new ATOM 0 HD11 LEU A 37 -0.837 -11.238 13.957 1.00 2.02 H new ATOM 0 HD12 LEU A 37 -0.081 -11.849 12.466 1.00 2.02 H new ATOM 0 HD13 LEU A 37 -0.668 -12.990 13.699 1.00 2.02 H new ATOM 0 HD21 LEU A 37 0.341 -11.358 16.106 1.00 3.31 H new ATOM 0 HD22 LEU A 37 0.523 -13.120 15.934 1.00 3.31 H new ATOM 0 HD23 LEU A 37 1.954 -12.100 16.221 1.00 3.31 H new ATOM 597 N MET A 38 4.867 -13.918 12.323 1.00 0.34 N ATOM 598 CA MET A 38 5.647 -14.868 11.549 1.00 0.47 C ATOM 599 C MET A 38 6.995 -15.016 12.217 1.00 0.71 C ATOM 600 O MET A 38 7.509 -16.120 12.357 1.00 0.85 O ATOM 601 CB MET A 38 5.810 -14.356 10.118 1.00 0.53 C ATOM 602 CG MET A 38 6.648 -15.280 9.233 1.00 0.85 C ATOM 603 SD MET A 38 6.782 -14.687 7.524 1.00 2.44 S ATOM 604 CE MET A 38 7.964 -15.901 6.884 1.00 2.72 C ATOM 0 H MET A 38 4.736 -13.031 11.836 1.00 0.34 H new ATOM 0 HA MET A 38 5.146 -15.835 11.507 1.00 0.47 H new ATOM 0 HB2 MET A 38 4.824 -14.232 9.670 1.00 0.53 H new ATOM 0 HB3 MET A 38 6.275 -13.370 10.144 1.00 0.53 H new ATOM 0 HG2 MET A 38 7.647 -15.375 9.659 1.00 0.85 H new ATOM 0 HG3 MET A 38 6.205 -16.276 9.233 1.00 0.85 H new ATOM 0 HE1 MET A 38 8.168 -15.691 5.834 1.00 2.72 H new ATOM 0 HE2 MET A 38 8.892 -15.841 7.453 1.00 2.72 H new ATOM 0 HE3 MET A 38 7.544 -16.902 6.979 1.00 2.72 H new ATOM 614 N GLU A 39 7.565 -13.889 12.640 1.00 0.80 N ATOM 615 CA GLU A 39 8.845 -13.947 13.333 1.00 1.13 C ATOM 616 C GLU A 39 8.679 -14.573 14.722 1.00 1.13 C ATOM 617 O GLU A 39 9.652 -15.044 15.301 1.00 1.27 O ATOM 618 CB GLU A 39 9.483 -12.558 13.362 1.00 1.49 C ATOM 619 CG GLU A 39 10.963 -12.561 13.756 1.00 2.28 C ATOM 620 CD GLU A 39 11.700 -11.424 13.042 1.00 3.68 C ATOM 621 OE1 GLU A 39 12.127 -11.658 11.888 1.00 5.10 O ATOM 622 OE2 GLU A 39 11.798 -10.329 13.639 1.00 3.84 O ATOM 0 H GLU A 39 7.175 -12.954 12.520 1.00 0.80 H new ATOM 0 HA GLU A 39 9.532 -14.598 12.791 1.00 1.13 H new ATOM 0 HB2 GLU A 39 9.381 -12.102 12.377 1.00 1.49 H new ATOM 0 HB3 GLU A 39 8.932 -11.931 14.063 1.00 1.49 H new ATOM 0 HG2 GLU A 39 11.060 -12.446 14.836 1.00 2.28 H new ATOM 0 HG3 GLU A 39 11.415 -13.518 13.495 1.00 2.28 H new ATOM 629 N ILE A 40 7.449 -14.620 15.255 1.00 1.03 N ATOM 630 CA ILE A 40 7.206 -15.275 16.536 1.00 1.13 C ATOM 631 C ILE A 40 7.110 -16.785 16.360 1.00 0.94 C ATOM 632 O ILE A 40 7.649 -17.540 17.168 1.00 1.01 O ATOM 633 CB ILE A 40 5.974 -14.680 17.255 1.00 1.23 C ATOM 634 CG1 ILE A 40 6.400 -14.136 18.631 1.00 1.56 C ATOM 635 CG2 ILE A 40 4.756 -15.607 17.425 1.00 1.18 C ATOM 636 CD1 ILE A 40 7.017 -15.192 19.562 1.00 1.73 C ATOM 0 H ILE A 40 6.620 -14.215 14.820 1.00 1.03 H new ATOM 0 HA ILE A 40 8.059 -15.081 17.186 1.00 1.13 H new ATOM 0 HB ILE A 40 5.623 -13.894 16.586 1.00 1.23 H new ATOM 0 HG12 ILE A 40 7.121 -13.332 18.484 1.00 1.56 H new ATOM 0 HG13 ILE A 40 5.530 -13.699 19.122 1.00 1.56 H new ATOM 0 HG21 ILE A 40 3.961 -15.071 17.943 1.00 1.18 H new ATOM 0 HG22 ILE A 40 4.401 -15.924 16.445 1.00 1.18 H new ATOM 0 HG23 ILE A 40 5.043 -16.482 18.008 1.00 1.18 H new ATOM 0 HD11 ILE A 40 7.289 -14.727 20.509 1.00 1.73 H new ATOM 0 HD12 ILE A 40 6.292 -15.986 19.743 1.00 1.73 H new ATOM 0 HD13 ILE A 40 7.907 -15.613 19.095 1.00 1.73 H new ATOM 648 N ILE A 41 6.394 -17.240 15.330 1.00 0.70 N ATOM 649 CA ILE A 41 6.116 -18.656 15.105 1.00 0.51 C ATOM 650 C ILE A 41 7.299 -19.319 14.374 1.00 0.61 C ATOM 651 O ILE A 41 7.129 -20.065 13.413 1.00 0.91 O ATOM 652 CB ILE A 41 4.746 -18.785 14.399 1.00 0.57 C ATOM 653 CG1 ILE A 41 4.173 -20.210 14.466 1.00 1.31 C ATOM 654 CG2 ILE A 41 4.762 -18.306 12.944 1.00 1.34 C ATOM 655 CD1 ILE A 41 3.426 -20.452 15.780 1.00 2.23 C ATOM 0 H ILE A 41 5.988 -16.628 14.623 1.00 0.70 H new ATOM 0 HA ILE A 41 6.029 -19.206 16.042 1.00 0.51 H new ATOM 0 HB ILE A 41 4.091 -18.120 14.962 1.00 0.57 H new ATOM 0 HG12 ILE A 41 3.497 -20.371 13.627 1.00 1.31 H new ATOM 0 HG13 ILE A 41 4.982 -20.934 14.367 1.00 1.31 H new ATOM 0 HG21 ILE A 41 3.769 -18.425 12.511 1.00 1.34 H new ATOM 0 HG22 ILE A 41 5.049 -17.255 12.910 1.00 1.34 H new ATOM 0 HG23 ILE A 41 5.480 -18.897 12.374 1.00 1.34 H new ATOM 0 HD11 ILE A 41 3.034 -21.469 15.794 1.00 2.23 H new ATOM 0 HD12 ILE A 41 4.110 -20.315 16.618 1.00 2.23 H new ATOM 0 HD13 ILE A 41 2.601 -19.744 15.865 1.00 2.23 H new HETATM 667 N NH2 A 42 8.522 -19.083 14.840 0.00 0.72 N TER 670 NH2 A 42