USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=5 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 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 117:sc= 0.801 USER MOD Single : A 13 HIS : no HD1:sc=-0.000801 X(o=-0.0008,f=-0.14) USER MOD Single : A 21 MET CE :methyl -163:sc= -2 (180deg=-2.48) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 29 GLN : amide:sc= 0.686 K(o=0.69,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.473 X(o=-0.47,f=-0.25) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.889 K(o=-0.89,f=-1.7) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -20.143 15.036 -27.339 0.00 9.59 N ATOM 2 CA SER A 1 -21.314 14.770 -26.490 0.00 8.90 C ATOM 3 C SER A 1 -20.887 14.269 -25.122 0.00 7.47 C ATOM 4 O SER A 1 -21.251 14.879 -24.127 0.00 7.19 O ATOM 5 CB SER A 1 -22.271 13.802 -27.175 0.00 10.06 C ATOM 6 OG SER A 1 -22.498 14.290 -28.479 0.00 11.44 O ATOM 0 H1 SER A 1 -20.459 15.377 -28.269 0.00 9.59 H new ATOM 0 H2 SER A 1 -19.545 15.759 -26.890 0.00 9.59 H new ATOM 0 H3 SER A 1 -19.595 14.160 -27.460 0.00 9.59 H new ATOM 0 HA SER A 1 -21.851 15.707 -26.340 0.00 8.90 H new ATOM 0 HB2 SER A 1 -21.845 12.799 -27.209 0.00 10.06 H new ATOM 0 HB3 SER A 1 -23.208 13.732 -26.622 0.00 10.06 H new ATOM 0 HG SER A 1 -23.111 13.688 -28.951 0.00 11.44 H new ATOM 14 N GLU A 2 -20.093 13.199 -25.070 0.00 7.09 N ATOM 15 CA GLU A 2 -19.513 12.751 -23.816 0.00 6.27 C ATOM 16 C GLU A 2 -18.297 13.635 -23.534 0.00 5.16 C ATOM 17 O GLU A 2 -17.803 14.316 -24.438 0.00 5.31 O ATOM 18 CB GLU A 2 -19.139 11.272 -23.978 0.00 7.28 C ATOM 19 CG GLU A 2 -19.027 10.533 -22.643 0.00 8.02 C ATOM 20 CD GLU A 2 -18.999 9.022 -22.880 0.00 9.50 C ATOM 21 OE1 GLU A 2 -20.098 8.458 -23.079 0.00 10.16 O ATOM 22 OE2 GLU A 2 -17.884 8.455 -22.905 0.00 10.33 O ATOM 0 H GLU A 2 -19.841 12.633 -25.880 0.00 7.09 H new ATOM 0 HA GLU A 2 -20.200 12.834 -22.974 0.00 6.27 H new ATOM 0 HB2 GLU A 2 -19.888 10.779 -24.598 0.00 7.28 H new ATOM 0 HB3 GLU A 2 -18.189 11.199 -24.508 0.00 7.28 H new ATOM 0 HG2 GLU A 2 -18.122 10.844 -22.121 0.00 8.02 H new ATOM 0 HG3 GLU A 2 -19.870 10.793 -22.003 0.00 8.02 H new ATOM 29 N GLU A 3 -17.849 13.671 -22.282 0.00 4.51 N ATOM 30 CA GLU A 3 -16.753 14.524 -21.852 0.00 3.74 C ATOM 31 C GLU A 3 -15.412 13.843 -22.142 0.00 3.31 C ATOM 32 O GLU A 3 -15.335 12.617 -22.217 0.00 3.28 O ATOM 33 CB GLU A 3 -16.895 14.886 -20.360 0.00 4.15 C ATOM 34 CG GLU A 3 -17.102 13.704 -19.397 0.00 5.40 C ATOM 35 CD GLU A 3 -18.586 13.448 -19.111 0.00 6.52 C ATOM 36 OE1 GLU A 3 -19.225 12.771 -19.948 0.00 7.30 O ATOM 37 OE2 GLU A 3 -19.066 13.954 -18.074 0.00 7.10 O ATOM 0 H GLU A 3 -18.243 13.102 -21.533 0.00 4.51 H new ATOM 0 HA GLU A 3 -16.788 15.456 -22.417 0.00 3.74 H new ATOM 0 HB2 GLU A 3 -16.001 15.428 -20.051 0.00 4.15 H new ATOM 0 HB3 GLU A 3 -17.737 15.570 -20.251 0.00 4.15 H new ATOM 0 HG2 GLU A 3 -16.655 12.806 -19.824 0.00 5.40 H new ATOM 0 HG3 GLU A 3 -16.582 13.904 -18.460 0.00 5.40 H new ATOM 44 N PRO A 4 -14.328 14.617 -22.300 0.00 3.07 N ATOM 45 CA PRO A 4 -12.993 14.055 -22.374 0.00 2.71 C ATOM 46 C PRO A 4 -12.630 13.454 -21.014 0.00 2.31 C ATOM 47 O PRO A 4 -13.289 13.745 -20.015 0.00 2.37 O ATOM 48 CB PRO A 4 -12.085 15.230 -22.751 0.00 2.75 C ATOM 49 CG PRO A 4 -12.809 16.432 -22.148 0.00 2.94 C ATOM 50 CD PRO A 4 -14.284 16.069 -22.319 0.00 3.24 C ATOM 0 HA PRO A 4 -12.897 13.252 -23.105 0.00 2.71 H new ATOM 0 HB2 PRO A 4 -11.083 15.114 -22.338 0.00 2.75 H new ATOM 0 HB3 PRO A 4 -11.976 15.325 -23.831 0.00 2.75 H new ATOM 0 HG2 PRO A 4 -12.548 16.576 -21.099 0.00 2.94 H new ATOM 0 HG3 PRO A 4 -12.558 17.356 -22.668 0.00 2.94 H new ATOM 0 HD2 PRO A 4 -14.888 16.491 -21.516 0.00 3.24 H new ATOM 0 HD3 PRO A 4 -14.679 16.462 -23.256 0.00 3.24 H new ATOM 58 N PRO A 5 -11.575 12.633 -20.946 0.00 2.02 N ATOM 59 CA PRO A 5 -11.198 11.904 -19.744 0.00 1.73 C ATOM 60 C PRO A 5 -10.461 12.768 -18.728 0.00 1.36 C ATOM 61 O PRO A 5 -9.400 12.396 -18.247 0.00 1.17 O ATOM 62 CB PRO A 5 -10.346 10.739 -20.273 0.00 1.85 C ATOM 63 CG PRO A 5 -9.664 11.340 -21.497 0.00 2.03 C ATOM 64 CD PRO A 5 -10.782 12.197 -22.084 0.00 2.19 C ATOM 0 HA PRO A 5 -12.066 11.558 -19.183 0.00 1.73 H new ATOM 0 HB2 PRO A 5 -9.621 10.401 -19.533 0.00 1.85 H new ATOM 0 HB3 PRO A 5 -10.960 9.877 -20.535 0.00 1.85 H new ATOM 0 HG2 PRO A 5 -8.791 11.934 -21.228 0.00 2.03 H new ATOM 0 HG3 PRO A 5 -9.326 10.574 -22.195 0.00 2.03 H new ATOM 0 HD2 PRO A 5 -10.378 13.049 -22.630 0.00 2.19 H new ATOM 0 HD3 PRO A 5 -11.387 11.625 -22.788 0.00 2.19 H new ATOM 72 N ILE A 6 -11.041 13.888 -18.300 1.00 1.41 N ATOM 73 CA ILE A 6 -10.346 14.809 -17.423 1.00 1.29 C ATOM 74 C ILE A 6 -10.093 14.158 -16.067 1.00 1.09 C ATOM 75 O ILE A 6 -9.006 14.230 -15.503 1.00 0.93 O ATOM 76 CB ILE A 6 -11.122 16.145 -17.387 1.00 1.64 C ATOM 77 CG1 ILE A 6 -10.216 17.375 -17.206 1.00 1.80 C ATOM 78 CG2 ILE A 6 -12.294 16.156 -16.392 1.00 1.89 C ATOM 79 CD1 ILE A 6 -9.346 17.373 -15.949 1.00 1.79 C ATOM 0 H ILE A 6 -11.988 14.173 -18.549 1.00 1.41 H new ATOM 0 HA ILE A 6 -9.351 15.050 -17.798 1.00 1.29 H new ATOM 0 HB ILE A 6 -11.563 16.222 -18.381 1.00 1.64 H new ATOM 0 HG12 ILE A 6 -9.565 17.456 -18.077 1.00 1.80 H new ATOM 0 HG13 ILE A 6 -10.842 18.267 -17.192 1.00 1.80 H new ATOM 0 HG21 ILE A 6 -12.789 17.126 -16.424 1.00 1.89 H new ATOM 0 HG22 ILE A 6 -13.006 15.376 -16.660 1.00 1.89 H new ATOM 0 HG23 ILE A 6 -11.918 15.974 -15.385 1.00 1.89 H new ATOM 0 HD11 ILE A 6 -8.748 18.284 -15.919 1.00 1.79 H new ATOM 0 HD12 ILE A 6 -9.983 17.328 -15.066 1.00 1.79 H new ATOM 0 HD13 ILE A 6 -8.686 16.506 -15.965 1.00 1.79 H new ATOM 91 N SER A 7 -11.098 13.455 -15.565 1.00 1.24 N ATOM 92 CA SER A 7 -11.069 12.795 -14.288 1.00 1.26 C ATOM 93 C SER A 7 -10.265 11.510 -14.309 1.00 1.05 C ATOM 94 O SER A 7 -10.013 10.941 -13.253 1.00 1.26 O ATOM 95 CB SER A 7 -12.508 12.502 -13.878 1.00 1.63 C ATOM 96 OG SER A 7 -13.081 13.625 -13.246 1.00 1.91 O ATOM 0 H SER A 7 -11.981 13.330 -16.060 1.00 1.24 H new ATOM 0 HA SER A 7 -10.578 13.453 -13.571 1.00 1.26 H new ATOM 0 HB2 SER A 7 -13.095 12.233 -14.756 1.00 1.63 H new ATOM 0 HB3 SER A 7 -12.533 11.646 -13.204 1.00 1.63 H new ATOM 0 HG SER A 7 -14.005 13.421 -12.991 1.00 1.91 H new ATOM 102 N LEU A 8 -9.864 11.044 -15.486 1.00 0.88 N ATOM 103 CA LEU A 8 -8.985 9.898 -15.585 1.00 0.84 C ATOM 104 C LEU A 8 -7.550 10.397 -15.657 1.00 0.65 C ATOM 105 O LEU A 8 -6.698 9.934 -14.911 1.00 0.76 O ATOM 106 CB LEU A 8 -9.337 9.079 -16.825 1.00 1.22 C ATOM 107 CG LEU A 8 -8.730 7.675 -16.739 1.00 1.57 C ATOM 108 CD1 LEU A 8 -9.667 6.747 -15.958 1.00 1.52 C ATOM 109 CD2 LEU A 8 -8.511 7.127 -18.150 1.00 2.72 C ATOM 0 H LEU A 8 -10.137 11.446 -16.383 1.00 0.88 H new ATOM 0 HA LEU A 8 -9.102 9.255 -14.713 1.00 0.84 H new ATOM 0 HB2 LEU A 8 -10.420 9.007 -16.923 1.00 1.22 H new ATOM 0 HB3 LEU A 8 -8.969 9.585 -17.717 1.00 1.22 H new ATOM 0 HG LEU A 8 -7.773 7.727 -16.220 1.00 1.57 H new ATOM 0 HD11 LEU A 8 -9.228 5.751 -15.901 1.00 1.52 H new ATOM 0 HD12 LEU A 8 -9.810 7.138 -14.951 1.00 1.52 H new ATOM 0 HD13 LEU A 8 -10.630 6.691 -16.466 1.00 1.52 H new ATOM 0 HD21 LEU A 8 -8.079 6.128 -18.089 1.00 2.72 H new ATOM 0 HD22 LEU A 8 -9.466 7.078 -18.674 1.00 2.72 H new ATOM 0 HD23 LEU A 8 -7.832 7.783 -18.694 1.00 2.72 H new ATOM 121 N ASP A 9 -7.297 11.367 -16.533 1.00 0.66 N ATOM 122 CA ASP A 9 -5.988 11.940 -16.810 1.00 0.79 C ATOM 123 C ASP A 9 -5.416 12.507 -15.522 1.00 0.68 C ATOM 124 O ASP A 9 -4.326 12.125 -15.092 1.00 0.84 O ATOM 125 CB ASP A 9 -6.099 13.044 -17.875 1.00 1.01 C ATOM 126 CG ASP A 9 -6.355 12.509 -19.286 1.00 2.03 C ATOM 127 OD1 ASP A 9 -6.212 11.280 -19.477 1.00 2.95 O ATOM 128 OD2 ASP A 9 -6.669 13.346 -20.161 1.00 3.03 O ATOM 0 H ASP A 9 -8.035 11.792 -17.093 1.00 0.66 H new ATOM 0 HA ASP A 9 -5.326 11.164 -17.195 1.00 0.79 H new ATOM 0 HB2 ASP A 9 -6.907 13.723 -17.600 1.00 1.01 H new ATOM 0 HB3 ASP A 9 -5.179 13.628 -17.878 1.00 1.01 H new ATOM 133 N LEU A 10 -6.171 13.397 -14.869 1.00 0.58 N ATOM 134 CA LEU A 10 -5.695 14.000 -13.626 1.00 0.75 C ATOM 135 C LEU A 10 -5.540 12.933 -12.532 1.00 0.79 C ATOM 136 O LEU A 10 -4.755 13.104 -11.600 1.00 1.22 O ATOM 137 CB LEU A 10 -6.598 15.182 -13.215 1.00 0.87 C ATOM 138 CG LEU A 10 -5.812 16.504 -13.186 1.00 1.54 C ATOM 139 CD1 LEU A 10 -6.767 17.699 -13.228 1.00 2.25 C ATOM 140 CD2 LEU A 10 -4.946 16.602 -11.929 1.00 2.32 C ATOM 0 H LEU A 10 -7.093 13.709 -15.174 1.00 0.58 H new ATOM 0 HA LEU A 10 -4.701 14.419 -13.783 1.00 0.75 H new ATOM 0 HB2 LEU A 10 -7.430 15.267 -13.914 1.00 0.87 H new ATOM 0 HB3 LEU A 10 -7.026 14.990 -12.231 1.00 0.87 H new ATOM 0 HG LEU A 10 -5.167 16.520 -14.065 1.00 1.54 H new ATOM 0 HD11 LEU A 10 -6.192 18.625 -13.207 1.00 2.25 H new ATOM 0 HD12 LEU A 10 -7.359 17.660 -14.143 1.00 2.25 H new ATOM 0 HD13 LEU A 10 -7.431 17.664 -12.365 1.00 2.25 H new ATOM 0 HD21 LEU A 10 -4.402 17.546 -11.935 1.00 2.32 H new ATOM 0 HD22 LEU A 10 -5.582 16.555 -11.045 1.00 2.32 H new ATOM 0 HD23 LEU A 10 -4.237 15.775 -11.910 1.00 2.32 H new ATOM 152 N THR A 11 -6.245 11.804 -12.656 1.00 0.51 N ATOM 153 CA THR A 11 -6.114 10.689 -11.735 1.00 0.60 C ATOM 154 C THR A 11 -4.870 9.843 -12.022 1.00 0.59 C ATOM 155 O THR A 11 -4.266 9.338 -11.081 1.00 0.65 O ATOM 156 CB THR A 11 -7.414 9.879 -11.721 1.00 0.65 C ATOM 157 OG1 THR A 11 -8.357 10.633 -10.994 1.00 0.78 O ATOM 158 CG2 THR A 11 -7.302 8.508 -11.053 1.00 0.86 C ATOM 0 H THR A 11 -6.922 11.645 -13.402 1.00 0.51 H new ATOM 0 HA THR A 11 -5.957 11.077 -10.729 1.00 0.60 H new ATOM 0 HB THR A 11 -7.692 9.695 -12.759 1.00 0.65 H new ATOM 0 HG1 THR A 11 -9.102 10.878 -11.581 1.00 0.78 H new ATOM 0 HG21 THR A 11 -8.269 8.006 -11.089 1.00 0.86 H new ATOM 0 HG22 THR A 11 -6.561 7.906 -11.579 1.00 0.86 H new ATOM 0 HG23 THR A 11 -6.997 8.633 -10.014 1.00 0.86 H new HETATM 166 N DPN A 12 -4.446 9.682 -13.278 1.00 0.55 N HETATM 167 CA DPN A 12 -3.230 8.960 -13.648 1.00 0.55 C HETATM 168 C DPN A 12 -2.050 9.415 -12.787 1.00 0.50 C HETATM 169 O DPN A 12 -1.237 8.604 -12.343 1.00 0.57 O HETATM 170 CB DPN A 12 -3.431 7.444 -13.499 1.00 0.69 C HETATM 171 CG DPN A 12 -4.531 6.779 -14.297 1.00 0.60 C HETATM 172 CD1 DPN A 12 -5.500 6.001 -13.634 1.00 2.07 C HETATM 173 CD2 DPN A 12 -4.511 6.818 -15.702 1.00 1.81 C HETATM 174 CE1 DPN A 12 -6.438 5.259 -14.371 1.00 2.17 C HETATM 175 CE2 DPN A 12 -5.444 6.068 -16.440 1.00 1.88 C HETATM 176 CZ DPN A 12 -6.399 5.281 -15.774 1.00 1.02 C HETATM 0 HZ DPN A 12 -7.110 4.687 -16.348 1.00 1.02 H new HETATM 0 HE2 DPN A 12 -5.426 6.097 -17.529 1.00 1.88 H new HETATM 0 HE1 DPN A 12 -7.194 4.668 -13.855 1.00 2.17 H new HETATM 0 HD2 DPN A 12 -3.772 7.430 -16.220 1.00 1.81 H new HETATM 0 HD1 DPN A 12 -5.522 5.975 -12.545 1.00 2.07 H new HETATM 0 HB3 DPN A 12 -2.491 6.958 -13.761 1.00 0.69 H new HETATM 0 HB2 DPN A 12 -3.614 7.236 -12.445 1.00 0.69 H new HETATM 0 HA DPN A 12 -3.011 9.183 -14.692 1.00 0.55 H new HETATM 0 H2 DPN A 12 -5.322 9.489 -13.764 1.00 0.55 H new ATOM 186 N HIS A 13 -1.951 10.716 -12.511 1.00 0.43 N ATOM 187 CA HIS A 13 -0.909 11.196 -11.619 1.00 0.41 C ATOM 188 C HIS A 13 -1.141 10.695 -10.189 1.00 0.32 C ATOM 189 O HIS A 13 -0.248 10.118 -9.570 1.00 0.31 O ATOM 190 CB HIS A 13 -0.807 12.722 -11.714 1.00 0.45 C ATOM 191 CG HIS A 13 0.542 13.241 -11.290 1.00 0.90 C ATOM 192 ND1 HIS A 13 1.751 12.887 -11.849 1.00 1.73 N ATOM 193 CD2 HIS A 13 0.789 14.176 -10.321 1.00 2.04 C ATOM 194 CE1 HIS A 13 2.707 13.594 -11.220 1.00 1.84 C ATOM 195 NE2 HIS A 13 2.170 14.390 -10.284 1.00 2.07 N ATOM 0 H HIS A 13 -2.567 11.438 -12.885 1.00 0.43 H new ATOM 0 HA HIS A 13 0.054 10.789 -11.928 1.00 0.41 H new ATOM 0 HB2 HIS A 13 -1.005 13.032 -12.740 1.00 0.45 H new ATOM 0 HB3 HIS A 13 -1.578 13.173 -11.090 1.00 0.45 H new ATOM 0 HD2 HIS A 13 0.051 14.660 -9.698 1.00 2.04 H new ATOM 0 HE1 HIS A 13 3.763 13.529 -11.439 1.00 1.84 H new ATOM 0 HE2 HIS A 13 2.671 15.027 -9.665 1.00 2.07 H new ATOM 203 N LEU A 14 -2.353 10.887 -9.664 1.00 0.34 N ATOM 204 CA LEU A 14 -2.686 10.567 -8.282 1.00 0.33 C ATOM 205 C LEU A 14 -2.809 9.071 -8.038 1.00 0.31 C ATOM 206 O LEU A 14 -2.951 8.678 -6.889 1.00 0.33 O ATOM 207 CB LEU A 14 -3.924 11.347 -7.791 1.00 0.51 C ATOM 208 CG LEU A 14 -5.308 10.722 -8.074 1.00 1.55 C ATOM 209 CD1 LEU A 14 -5.793 9.727 -7.010 1.00 2.51 C ATOM 210 CD2 LEU A 14 -6.354 11.839 -8.152 1.00 2.34 C ATOM 0 H LEU A 14 -3.135 11.272 -10.194 1.00 0.34 H new ATOM 0 HA LEU A 14 -1.843 10.900 -7.677 1.00 0.33 H new ATOM 0 HB2 LEU A 14 -3.830 11.487 -6.714 1.00 0.51 H new ATOM 0 HB3 LEU A 14 -3.901 12.338 -8.245 1.00 0.51 H new ATOM 0 HG LEU A 14 -5.192 10.172 -9.008 1.00 1.55 H new ATOM 0 HD11 LEU A 14 -6.772 9.340 -7.293 1.00 2.51 H new ATOM 0 HD12 LEU A 14 -5.085 8.902 -6.934 1.00 2.51 H new ATOM 0 HD13 LEU A 14 -5.867 10.232 -6.047 1.00 2.51 H new ATOM 0 HD21 LEU A 14 -7.334 11.406 -8.352 1.00 2.34 H new ATOM 0 HD22 LEU A 14 -6.381 12.378 -7.205 1.00 2.34 H new ATOM 0 HD23 LEU A 14 -6.091 12.528 -8.955 1.00 2.34 H new HETATM 222 N AIB A 15 -2.704 8.216 -9.060 1.00 0.34 N HETATM 223 CA AIB A 15 -2.577 6.777 -8.875 1.00 0.38 C HETATM 224 C AIB A 15 -1.327 6.497 -8.037 1.00 0.32 C HETATM 225 O AIB A 15 -1.298 5.559 -7.246 1.00 0.32 O HETATM 226 CB1 AIB A 15 -2.442 6.064 -10.223 1.00 0.49 C HETATM 227 CB2 AIB A 15 -3.868 6.235 -8.232 1.00 0.46 C HETATM 0 H AIB A 15 -2.705 8.508 -10.037 1.00 0.34 H new HETATM 0 HB11 AIB A 15 -2.349 4.990 -10.059 1.00 0.49 H new HETATM 0 HB12 AIB A 15 -3.325 6.263 -10.830 1.00 0.49 H new HETATM 0 HB13 AIB A 15 -1.556 6.430 -10.741 1.00 0.49 H new HETATM 0 HB21 AIB A 15 -3.780 5.158 -8.091 1.00 0.46 H new HETATM 0 HB22 AIB A 15 -4.023 6.716 -7.266 1.00 0.46 H new HETATM 0 HB23 AIB A 15 -4.716 6.447 -8.883 1.00 0.46 H new ATOM 235 N ARG A 16 -0.285 7.334 -8.136 1.00 0.30 N ATOM 236 CA ARG A 16 0.865 7.170 -7.249 1.00 0.30 C ATOM 237 C ARG A 16 0.585 7.614 -5.809 1.00 0.32 C ATOM 238 O ARG A 16 1.490 7.732 -4.994 1.00 0.60 O ATOM 239 CB ARG A 16 2.113 7.841 -7.838 1.00 0.42 C ATOM 240 CG ARG A 16 2.940 6.834 -8.639 1.00 0.63 C ATOM 241 CD ARG A 16 2.162 6.212 -9.802 1.00 0.60 C ATOM 242 NE ARG A 16 3.082 5.597 -10.770 1.00 0.92 N ATOM 243 CZ ARG A 16 3.810 6.280 -11.662 1.00 1.80 C ATOM 244 NH1 ARG A 16 3.674 7.604 -11.756 1.00 3.32 N ATOM 245 NH2 ARG A 16 4.675 5.645 -12.452 1.00 1.95 N ATOM 0 H ARG A 16 -0.217 8.106 -8.799 1.00 0.30 H new ATOM 0 HA ARG A 16 1.064 6.100 -7.184 1.00 0.30 H new ATOM 0 HB2 ARG A 16 1.817 8.670 -8.481 1.00 0.42 H new ATOM 0 HB3 ARG A 16 2.719 8.261 -7.035 1.00 0.42 H new ATOM 0 HG2 ARG A 16 3.829 7.330 -9.028 1.00 0.63 H new ATOM 0 HG3 ARG A 16 3.282 6.042 -7.973 1.00 0.63 H new ATOM 0 HD2 ARG A 16 1.469 5.461 -9.423 1.00 0.60 H new ATOM 0 HD3 ARG A 16 1.563 6.977 -10.296 1.00 0.60 H new ATOM 0 HE ARG A 16 3.172 4.581 -10.761 1.00 0.92 H new ATOM 0 HH11 ARG A 16 3.016 8.094 -11.149 1.00 3.32 H new ATOM 0 HH12 ARG A 16 4.228 8.127 -12.435 1.00 3.32 H new ATOM 0 HH21 ARG A 16 4.785 4.634 -12.379 1.00 1.95 H new ATOM 0 HH22 ARG A 16 5.227 6.170 -13.130 1.00 1.95 H new ATOM 259 N GLU A 17 -0.682 7.795 -5.476 1.00 0.23 N ATOM 260 CA GLU A 17 -1.192 8.138 -4.173 1.00 0.28 C ATOM 261 C GLU A 17 -2.159 7.004 -3.812 1.00 0.32 C ATOM 262 O GLU A 17 -1.868 6.132 -3.001 1.00 0.34 O ATOM 263 CB GLU A 17 -1.788 9.548 -4.296 1.00 0.43 C ATOM 264 CG GLU A 17 -1.572 10.455 -3.084 1.00 0.45 C ATOM 265 CD GLU A 17 -2.688 10.319 -2.054 1.00 2.24 C ATOM 266 OE1 GLU A 17 -3.361 9.266 -2.072 1.00 3.88 O ATOM 267 OE2 GLU A 17 -2.833 11.264 -1.247 1.00 2.75 O ATOM 0 H GLU A 17 -1.429 7.697 -6.164 1.00 0.23 H new ATOM 0 HA GLU A 17 -0.470 8.203 -3.359 1.00 0.28 H new ATOM 0 HB2 GLU A 17 -1.357 10.032 -5.173 1.00 0.43 H new ATOM 0 HB3 GLU A 17 -2.859 9.458 -4.476 1.00 0.43 H new ATOM 0 HG2 GLU A 17 -0.618 10.212 -2.617 1.00 0.45 H new ATOM 0 HG3 GLU A 17 -1.510 11.492 -3.415 1.00 0.45 H new ATOM 274 N VAL A 18 -3.245 6.853 -4.558 1.00 0.36 N ATOM 275 CA VAL A 18 -4.287 5.911 -4.164 1.00 0.44 C ATOM 276 C VAL A 18 -3.931 4.465 -4.520 1.00 0.43 C ATOM 277 O VAL A 18 -4.649 3.548 -4.133 1.00 0.51 O ATOM 278 CB VAL A 18 -5.639 6.338 -4.783 1.00 0.55 C ATOM 279 CG1 VAL A 18 -6.251 5.397 -5.838 1.00 0.62 C ATOM 280 CG2 VAL A 18 -6.677 6.480 -3.680 1.00 0.66 C ATOM 0 H VAL A 18 -3.427 7.360 -5.424 1.00 0.36 H new ATOM 0 HA VAL A 18 -4.375 5.938 -3.078 1.00 0.44 H new ATOM 0 HB VAL A 18 -5.398 7.268 -5.299 1.00 0.55 H new ATOM 0 HG11 VAL A 18 -7.195 5.811 -6.191 1.00 0.62 H new ATOM 0 HG12 VAL A 18 -5.563 5.295 -6.677 1.00 0.62 H new ATOM 0 HG13 VAL A 18 -6.428 4.418 -5.393 1.00 0.62 H new ATOM 0 HG21 VAL A 18 -7.630 6.781 -4.114 1.00 0.66 H new ATOM 0 HG22 VAL A 18 -6.797 5.525 -3.168 1.00 0.66 H new ATOM 0 HG23 VAL A 18 -6.349 7.236 -2.966 1.00 0.66 H new ATOM 290 N LEU A 19 -2.832 4.238 -5.241 1.00 0.38 N ATOM 291 CA LEU A 19 -2.373 2.919 -5.624 1.00 0.41 C ATOM 292 C LEU A 19 -0.975 2.670 -5.095 1.00 0.35 C ATOM 293 O LEU A 19 -0.722 1.587 -4.591 1.00 0.37 O ATOM 294 CB LEU A 19 -2.461 2.749 -7.139 1.00 0.50 C ATOM 295 CG LEU A 19 -2.476 1.274 -7.558 1.00 0.61 C ATOM 296 CD1 LEU A 19 -3.668 1.004 -8.478 1.00 0.89 C ATOM 297 CD2 LEU A 19 -1.188 0.904 -8.302 1.00 0.88 C ATOM 0 H LEU A 19 -2.229 4.988 -5.578 1.00 0.38 H new ATOM 0 HA LEU A 19 -3.022 2.167 -5.176 1.00 0.41 H new ATOM 0 HB2 LEU A 19 -3.364 3.238 -7.506 1.00 0.50 H new ATOM 0 HB3 LEU A 19 -1.614 3.249 -7.609 1.00 0.50 H new ATOM 0 HG LEU A 19 -2.555 0.670 -6.654 1.00 0.61 H new ATOM 0 HD11 LEU A 19 -3.671 -0.046 -8.771 1.00 0.89 H new ATOM 0 HD12 LEU A 19 -4.594 1.237 -7.952 1.00 0.89 H new ATOM 0 HD13 LEU A 19 -3.590 1.629 -9.368 1.00 0.89 H new ATOM 0 HD21 LEU A 19 -1.223 -0.147 -8.589 1.00 0.88 H new ATOM 0 HD22 LEU A 19 -1.094 1.521 -9.196 1.00 0.88 H new ATOM 0 HD23 LEU A 19 -0.330 1.075 -7.651 1.00 0.88 H new ATOM 309 N GLU A 20 -0.056 3.629 -5.175 1.00 0.30 N ATOM 310 CA GLU A 20 1.250 3.446 -4.562 1.00 0.29 C ATOM 311 C GLU A 20 1.142 3.559 -3.052 1.00 0.23 C ATOM 312 O GLU A 20 1.660 2.705 -2.346 1.00 0.25 O ATOM 313 CB GLU A 20 2.298 4.429 -5.088 1.00 0.35 C ATOM 314 CG GLU A 20 3.705 3.864 -4.852 1.00 0.52 C ATOM 315 CD GLU A 20 4.798 4.874 -5.203 1.00 1.78 C ATOM 316 OE1 GLU A 20 4.902 5.208 -6.404 1.00 2.74 O ATOM 317 OE2 GLU A 20 5.526 5.281 -4.271 1.00 2.88 O ATOM 0 H GLU A 20 -0.190 4.522 -5.649 1.00 0.30 H new ATOM 0 HA GLU A 20 1.587 2.446 -4.834 1.00 0.29 H new ATOM 0 HB2 GLU A 20 2.141 4.607 -6.152 1.00 0.35 H new ATOM 0 HB3 GLU A 20 2.193 5.390 -4.585 1.00 0.35 H new ATOM 0 HG2 GLU A 20 3.806 3.570 -3.807 1.00 0.52 H new ATOM 0 HG3 GLU A 20 3.839 2.963 -5.451 1.00 0.52 H new ATOM 324 N MET A 21 0.472 4.593 -2.538 1.00 0.21 N ATOM 325 CA MET A 21 0.355 4.762 -1.100 1.00 0.26 C ATOM 326 C MET A 21 -0.514 3.652 -0.559 1.00 0.26 C ATOM 327 O MET A 21 -0.176 3.054 0.451 1.00 0.26 O ATOM 328 CB MET A 21 -0.267 6.096 -0.686 1.00 0.34 C ATOM 329 CG MET A 21 0.494 6.687 0.502 1.00 0.53 C ATOM 330 SD MET A 21 -0.433 7.914 1.459 1.00 2.27 S ATOM 331 CE MET A 21 -1.271 8.789 0.113 1.00 2.45 C ATOM 0 H MET A 21 0.010 5.314 -3.093 1.00 0.21 H new ATOM 0 HA MET A 21 1.367 4.738 -0.695 1.00 0.26 H new ATOM 0 HB2 MET A 21 -0.244 6.792 -1.525 1.00 0.34 H new ATOM 0 HB3 MET A 21 -1.314 5.951 -0.421 1.00 0.34 H new ATOM 0 HG2 MET A 21 0.790 5.875 1.167 1.00 0.53 H new ATOM 0 HG3 MET A 21 1.411 7.149 0.135 1.00 0.53 H new ATOM 0 HE1 MET A 21 -1.639 9.748 0.476 1.00 2.45 H new ATOM 0 HE2 MET A 21 -0.570 8.956 -0.705 1.00 2.45 H new ATOM 0 HE3 MET A 21 -2.109 8.190 -0.244 1.00 2.45 H new ATOM 341 N ALA A 22 -1.644 3.384 -1.218 1.00 0.30 N ATOM 342 CA ALA A 22 -2.517 2.313 -0.755 1.00 0.36 C ATOM 343 C ALA A 22 -1.767 0.984 -0.745 1.00 0.32 C ATOM 344 O ALA A 22 -1.782 0.261 0.249 1.00 0.34 O ATOM 345 CB ALA A 22 -3.770 2.212 -1.622 1.00 0.46 C ATOM 0 H ALA A 22 -1.966 3.880 -2.049 1.00 0.30 H new ATOM 0 HA ALA A 22 -2.830 2.547 0.263 1.00 0.36 H new ATOM 0 HB1 ALA A 22 -4.403 1.405 -1.254 1.00 0.46 H new ATOM 0 HB2 ALA A 22 -4.319 3.153 -1.579 1.00 0.46 H new ATOM 0 HB3 ALA A 22 -3.483 2.006 -2.653 1.00 0.46 H new ATOM 351 N ARG A 23 -1.104 0.642 -1.853 1.00 0.31 N ATOM 352 CA ARG A 23 -0.431 -0.650 -1.921 1.00 0.34 C ATOM 353 C ARG A 23 0.712 -0.718 -0.925 1.00 0.27 C ATOM 354 O ARG A 23 0.989 -1.793 -0.418 1.00 0.31 O ATOM 355 CB ARG A 23 0.084 -0.972 -3.322 1.00 0.44 C ATOM 356 CG ARG A 23 -1.076 -1.318 -4.263 1.00 1.91 C ATOM 357 CD ARG A 23 -0.576 -1.447 -5.703 1.00 2.15 C ATOM 358 NE ARG A 23 0.183 -2.691 -5.911 1.00 1.85 N ATOM 359 CZ ARG A 23 0.724 -3.067 -7.076 1.00 2.63 C ATOM 360 NH1 ARG A 23 0.701 -2.237 -8.119 1.00 3.89 N ATOM 361 NH2 ARG A 23 1.282 -4.273 -7.200 1.00 3.07 N ATOM 0 H ARG A 23 -1.021 1.222 -2.688 1.00 0.31 H new ATOM 0 HA ARG A 23 -1.180 -1.400 -1.666 1.00 0.34 H new ATOM 0 HB2 ARG A 23 0.636 -0.119 -3.716 1.00 0.44 H new ATOM 0 HB3 ARG A 23 0.781 -1.808 -3.275 1.00 0.44 H new ATOM 0 HG2 ARG A 23 -1.542 -2.252 -3.948 1.00 1.91 H new ATOM 0 HG3 ARG A 23 -1.842 -0.545 -4.205 1.00 1.91 H new ATOM 0 HD2 ARG A 23 -1.425 -1.421 -6.386 1.00 2.15 H new ATOM 0 HD3 ARG A 23 0.055 -0.592 -5.946 1.00 2.15 H new ATOM 0 HE ARG A 23 0.305 -3.311 -5.110 1.00 1.85 H new ATOM 0 HH11 ARG A 23 0.271 -1.316 -8.029 1.00 3.89 H new ATOM 0 HH12 ARG A 23 1.113 -2.523 -9.007 1.00 3.89 H new ATOM 0 HH21 ARG A 23 1.297 -4.912 -6.405 1.00 3.07 H new ATOM 0 HH22 ARG A 23 1.693 -4.556 -8.090 1.00 3.07 H new ATOM 375 N ALA A 24 1.394 0.393 -0.669 1.00 0.22 N ATOM 376 CA ALA A 24 2.505 0.464 0.256 1.00 0.24 C ATOM 377 C ALA A 24 2.026 0.265 1.684 1.00 0.21 C ATOM 378 O ALA A 24 2.625 -0.510 2.411 1.00 0.24 O ATOM 379 CB ALA A 24 3.229 1.804 0.129 1.00 0.31 C ATOM 0 H ALA A 24 1.180 1.286 -1.112 1.00 0.22 H new ATOM 0 HA ALA A 24 3.203 -0.335 0.006 1.00 0.24 H new ATOM 0 HB1 ALA A 24 4.061 1.836 0.833 1.00 0.31 H new ATOM 0 HB2 ALA A 24 3.609 1.918 -0.886 1.00 0.31 H new ATOM 0 HB3 ALA A 24 2.535 2.615 0.350 1.00 0.31 H new ATOM 385 N GLU A 25 0.965 0.952 2.101 1.00 0.23 N ATOM 386 CA GLU A 25 0.419 0.845 3.445 1.00 0.32 C ATOM 387 C GLU A 25 -0.119 -0.561 3.653 1.00 0.28 C ATOM 388 O GLU A 25 -0.002 -1.104 4.738 1.00 0.32 O ATOM 389 CB GLU A 25 -0.641 1.923 3.694 1.00 0.45 C ATOM 390 CG GLU A 25 -1.002 2.062 5.185 1.00 0.71 C ATOM 391 CD GLU A 25 -2.110 1.121 5.670 1.00 1.98 C ATOM 392 OE1 GLU A 25 -3.129 1.002 4.955 1.00 2.88 O ATOM 393 OE2 GLU A 25 -1.951 0.566 6.783 1.00 3.28 O ATOM 0 H GLU A 25 0.457 1.606 1.505 1.00 0.23 H new ATOM 0 HA GLU A 25 1.206 1.019 4.178 1.00 0.32 H new ATOM 0 HB2 GLU A 25 -0.276 2.880 3.321 1.00 0.45 H new ATOM 0 HB3 GLU A 25 -1.540 1.682 3.127 1.00 0.45 H new ATOM 0 HG2 GLU A 25 -0.106 1.882 5.779 1.00 0.71 H new ATOM 0 HG3 GLU A 25 -1.309 3.090 5.375 1.00 0.71 H new ATOM 400 N GLN A 26 -0.630 -1.201 2.605 1.00 0.28 N ATOM 401 CA GLN A 26 -0.971 -2.603 2.670 1.00 0.34 C ATOM 402 C GLN A 26 0.279 -3.448 2.814 1.00 0.28 C ATOM 403 O GLN A 26 0.320 -4.329 3.660 1.00 0.33 O ATOM 404 CB GLN A 26 -1.821 -3.036 1.472 1.00 0.45 C ATOM 405 CG GLN A 26 -2.034 -4.559 1.479 1.00 0.62 C ATOM 406 CD GLN A 26 -3.043 -5.024 0.436 1.00 1.43 C ATOM 407 OE1 GLN A 26 -3.193 -4.427 -0.623 1.00 2.60 O ATOM 408 NE2 GLN A 26 -3.738 -6.121 0.711 1.00 2.27 N ATOM 0 H GLN A 26 -0.814 -0.763 1.703 1.00 0.28 H new ATOM 0 HA GLN A 26 -1.584 -2.761 3.557 1.00 0.34 H new ATOM 0 HB2 GLN A 26 -2.785 -2.529 1.502 1.00 0.45 H new ATOM 0 HB3 GLN A 26 -1.332 -2.736 0.545 1.00 0.45 H new ATOM 0 HG2 GLN A 26 -1.080 -5.055 1.300 1.00 0.62 H new ATOM 0 HG3 GLN A 26 -2.373 -4.868 2.468 1.00 0.62 H new ATOM 0 HE21 GLN A 26 -3.599 -6.604 1.599 1.00 2.27 H new ATOM 0 HE22 GLN A 26 -4.411 -6.481 0.035 1.00 2.27 H new ATOM 417 N LEU A 27 1.309 -3.223 2.007 1.00 0.24 N ATOM 418 CA LEU A 27 2.501 -4.044 2.075 1.00 0.27 C ATOM 419 C LEU A 27 3.227 -3.797 3.390 1.00 0.26 C ATOM 420 O LEU A 27 3.957 -4.664 3.845 1.00 0.32 O ATOM 421 CB LEU A 27 3.391 -3.761 0.857 1.00 0.34 C ATOM 422 CG LEU A 27 3.240 -4.859 -0.214 1.00 0.55 C ATOM 423 CD1 LEU A 27 3.084 -4.265 -1.616 1.00 1.04 C ATOM 424 CD2 LEU A 27 4.460 -5.783 -0.196 1.00 0.99 C ATOM 0 H LEU A 27 1.339 -2.484 1.305 1.00 0.24 H new ATOM 0 HA LEU A 27 2.230 -5.100 2.048 1.00 0.27 H new ATOM 0 HB2 LEU A 27 3.128 -2.794 0.429 1.00 0.34 H new ATOM 0 HB3 LEU A 27 4.433 -3.698 1.172 1.00 0.34 H new ATOM 0 HG LEU A 27 2.339 -5.424 0.024 1.00 0.55 H new ATOM 0 HD11 LEU A 27 2.980 -5.071 -2.343 1.00 1.04 H new ATOM 0 HD12 LEU A 27 2.197 -3.632 -1.646 1.00 1.04 H new ATOM 0 HD13 LEU A 27 3.964 -3.669 -1.858 1.00 1.04 H new ATOM 0 HD21 LEU A 27 4.343 -6.555 -0.956 1.00 0.99 H new ATOM 0 HD22 LEU A 27 5.359 -5.203 -0.403 1.00 0.99 H new ATOM 0 HD23 LEU A 27 4.548 -6.250 0.785 1.00 0.99 H new ATOM 436 N ALA A 28 3.027 -2.641 4.018 1.00 0.25 N ATOM 437 CA ALA A 28 3.749 -2.236 5.208 1.00 0.30 C ATOM 438 C ALA A 28 3.046 -2.831 6.415 1.00 0.29 C ATOM 439 O ALA A 28 3.651 -3.539 7.218 1.00 0.32 O ATOM 440 CB ALA A 28 3.803 -0.708 5.300 1.00 0.37 C ATOM 0 H ALA A 28 2.345 -1.951 3.703 1.00 0.25 H new ATOM 0 HA ALA A 28 4.776 -2.598 5.170 1.00 0.30 H new ATOM 0 HB1 ALA A 28 4.348 -0.417 6.198 1.00 0.37 H new ATOM 0 HB2 ALA A 28 4.310 -0.308 4.422 1.00 0.37 H new ATOM 0 HB3 ALA A 28 2.789 -0.310 5.346 1.00 0.37 H new ATOM 446 N GLN A 29 1.741 -2.589 6.506 1.00 0.32 N ATOM 447 CA GLN A 29 0.889 -3.167 7.523 1.00 0.37 C ATOM 448 C GLN A 29 1.019 -4.682 7.475 1.00 0.30 C ATOM 449 O GLN A 29 1.131 -5.321 8.511 1.00 0.33 O ATOM 450 CB GLN A 29 -0.565 -2.719 7.324 1.00 0.49 C ATOM 451 CG GLN A 29 -1.463 -3.231 8.459 1.00 0.62 C ATOM 452 CD GLN A 29 -2.940 -2.895 8.266 1.00 1.54 C ATOM 453 OE1 GLN A 29 -3.795 -3.761 8.411 1.00 2.75 O ATOM 454 NE2 GLN A 29 -3.284 -1.651 7.966 1.00 2.88 N ATOM 0 H GLN A 29 1.244 -1.974 5.861 1.00 0.32 H new ATOM 0 HA GLN A 29 1.201 -2.820 8.508 1.00 0.37 H new ATOM 0 HB2 GLN A 29 -0.611 -1.631 7.283 1.00 0.49 H new ATOM 0 HB3 GLN A 29 -0.935 -3.090 6.368 1.00 0.49 H new ATOM 0 HG2 GLN A 29 -1.352 -4.312 8.540 1.00 0.62 H new ATOM 0 HG3 GLN A 29 -1.122 -2.804 9.402 1.00 0.62 H new ATOM 0 HE21 GLN A 29 -2.565 -0.937 7.847 1.00 2.88 H new ATOM 0 HE22 GLN A 29 -4.268 -1.407 7.854 1.00 2.88 H new ATOM 463 N GLN A 30 1.023 -5.270 6.282 1.00 0.24 N ATOM 464 CA GLN A 30 1.017 -6.712 6.125 1.00 0.28 C ATOM 465 C GLN A 30 2.421 -7.274 6.315 1.00 0.33 C ATOM 466 O GLN A 30 2.580 -8.431 6.662 1.00 0.71 O ATOM 467 CB GLN A 30 0.420 -7.090 4.762 1.00 0.39 C ATOM 468 CG GLN A 30 -0.177 -8.501 4.731 1.00 0.52 C ATOM 469 CD GLN A 30 -1.689 -8.454 4.944 1.00 1.84 C ATOM 470 OE1 GLN A 30 -2.440 -8.125 4.030 1.00 2.76 O ATOM 471 NE2 GLN A 30 -2.159 -8.766 6.144 1.00 3.08 N ATOM 0 H GLN A 30 1.030 -4.756 5.401 1.00 0.24 H new ATOM 0 HA GLN A 30 0.387 -7.158 6.895 1.00 0.28 H new ATOM 0 HB2 GLN A 30 -0.355 -6.369 4.500 1.00 0.39 H new ATOM 0 HB3 GLN A 30 1.196 -7.015 4.000 1.00 0.39 H new ATOM 0 HG2 GLN A 30 0.046 -8.974 3.775 1.00 0.52 H new ATOM 0 HG3 GLN A 30 0.285 -9.114 5.505 1.00 0.52 H new ATOM 0 HE21 GLN A 30 -1.517 -9.037 6.889 1.00 3.08 H new ATOM 0 HE22 GLN A 30 -3.163 -8.735 6.322 1.00 3.08 H new ATOM 480 N ALA A 31 3.450 -6.461 6.127 1.00 0.20 N ATOM 481 CA ALA A 31 4.835 -6.852 6.313 1.00 0.30 C ATOM 482 C ALA A 31 5.123 -6.972 7.796 1.00 0.29 C ATOM 483 O ALA A 31 5.629 -7.991 8.238 1.00 0.35 O ATOM 484 CB ALA A 31 5.786 -5.827 5.694 1.00 0.40 C ATOM 0 H ALA A 31 3.340 -5.490 5.834 1.00 0.20 H new ATOM 0 HA ALA A 31 4.994 -7.810 5.817 1.00 0.30 H new ATOM 0 HB1 ALA A 31 6.816 -6.147 5.849 1.00 0.40 H new ATOM 0 HB2 ALA A 31 5.588 -5.746 4.625 1.00 0.40 H new ATOM 0 HB3 ALA A 31 5.632 -4.857 6.166 1.00 0.40 H new ATOM 490 N HIS A 32 4.847 -5.917 8.559 1.00 0.31 N ATOM 491 CA HIS A 32 5.170 -5.820 9.963 1.00 0.38 C ATOM 492 C HIS A 32 4.164 -6.627 10.750 1.00 0.32 C ATOM 493 O HIS A 32 4.550 -7.287 11.696 1.00 0.33 O ATOM 494 CB HIS A 32 5.203 -4.353 10.418 1.00 0.52 C ATOM 495 CG HIS A 32 6.487 -3.951 11.112 1.00 0.73 C ATOM 496 ND1 HIS A 32 6.612 -2.944 12.046 1.00 0.90 N ATOM 497 CD2 HIS A 32 7.733 -4.499 10.934 1.00 1.45 C ATOM 498 CE1 HIS A 32 7.904 -2.895 12.419 1.00 0.91 C ATOM 499 NE2 HIS A 32 8.623 -3.823 11.769 1.00 1.35 N ATOM 0 H HIS A 32 4.378 -5.086 8.198 1.00 0.31 H new ATOM 0 HA HIS A 32 6.166 -6.226 10.141 1.00 0.38 H new ATOM 0 HB2 HIS A 32 5.055 -3.711 9.550 1.00 0.52 H new ATOM 0 HB3 HIS A 32 4.366 -4.174 11.093 1.00 0.52 H new ATOM 0 HD2 HIS A 32 7.981 -5.310 10.266 1.00 1.45 H new ATOM 0 HE1 HIS A 32 8.307 -2.203 13.143 1.00 0.91 H new ATOM 0 HE2 HIS A 32 9.623 -3.999 11.866 1.00 1.35 H new ATOM 507 N SER A 33 2.893 -6.624 10.350 1.00 0.32 N ATOM 508 CA SER A 33 1.919 -7.539 10.926 1.00 0.37 C ATOM 509 C SER A 33 2.385 -8.967 10.693 1.00 0.31 C ATOM 510 O SER A 33 2.565 -9.719 11.651 1.00 0.31 O ATOM 511 CB SER A 33 0.508 -7.295 10.376 1.00 0.48 C ATOM 512 OG SER A 33 -0.438 -8.095 11.054 1.00 0.67 O ATOM 0 H SER A 33 2.519 -6.001 9.634 1.00 0.32 H new ATOM 0 HA SER A 33 1.853 -7.360 11.999 1.00 0.37 H new ATOM 0 HB2 SER A 33 0.247 -6.242 10.486 1.00 0.48 H new ATOM 0 HB3 SER A 33 0.484 -7.520 9.310 1.00 0.48 H new ATOM 0 HG SER A 33 -1.332 -7.924 10.690 1.00 0.67 H new ATOM 518 N ASN A 34 2.640 -9.340 9.438 1.00 0.31 N ATOM 519 CA ASN A 34 2.995 -10.732 9.166 1.00 0.32 C ATOM 520 C ASN A 34 4.312 -11.094 9.840 1.00 0.29 C ATOM 521 O ASN A 34 4.474 -12.224 10.269 1.00 0.36 O ATOM 522 CB ASN A 34 3.076 -11.087 7.675 1.00 0.50 C ATOM 523 CG ASN A 34 1.721 -11.082 6.972 1.00 1.92 C ATOM 524 OD1 ASN A 34 0.685 -10.792 7.560 1.00 3.02 O ATOM 525 ND2 ASN A 34 1.702 -11.428 5.690 1.00 2.84 N ATOM 0 H ASN A 34 2.610 -8.726 8.624 1.00 0.31 H new ATOM 0 HA ASN A 34 2.176 -11.318 9.582 1.00 0.32 H new ATOM 0 HB2 ASN A 34 3.737 -10.378 7.177 1.00 0.50 H new ATOM 0 HB3 ASN A 34 3.528 -12.073 7.569 1.00 0.50 H new ATOM 0 HD21 ASN A 34 0.818 -11.455 5.182 1.00 2.84 H new ATOM 0 HD22 ASN A 34 2.572 -11.667 5.213 1.00 2.84 H new ATOM 532 N ARG A 35 5.260 -10.165 9.938 1.00 0.27 N ATOM 533 CA ARG A 35 6.561 -10.361 10.538 1.00 0.34 C ATOM 534 C ARG A 35 6.432 -10.475 12.030 1.00 0.35 C ATOM 535 O ARG A 35 7.221 -11.195 12.603 1.00 0.43 O ATOM 536 CB ARG A 35 7.537 -9.218 10.216 1.00 0.43 C ATOM 537 CG ARG A 35 8.240 -9.430 8.867 1.00 1.60 C ATOM 538 CD ARG A 35 9.723 -9.803 9.046 1.00 2.38 C ATOM 539 NE ARG A 35 10.610 -8.689 8.668 1.00 2.69 N ATOM 540 CZ ARG A 35 10.980 -8.397 7.413 1.00 3.80 C ATOM 541 NH1 ARG A 35 10.553 -9.148 6.397 1.00 4.90 N ATOM 542 NH2 ARG A 35 11.772 -7.350 7.171 1.00 4.54 N ATOM 0 H ARG A 35 5.129 -9.217 9.584 1.00 0.27 H new ATOM 0 HA ARG A 35 6.963 -11.282 10.115 1.00 0.34 H new ATOM 0 HB2 ARG A 35 6.996 -8.272 10.199 1.00 0.43 H new ATOM 0 HB3 ARG A 35 8.283 -9.144 11.007 1.00 0.43 H new ATOM 0 HG2 ARG A 35 7.731 -10.219 8.312 1.00 1.60 H new ATOM 0 HG3 ARG A 35 8.164 -8.521 8.271 1.00 1.60 H new ATOM 0 HD2 ARG A 35 9.907 -10.079 10.084 1.00 2.38 H new ATOM 0 HD3 ARG A 35 9.955 -10.677 8.437 1.00 2.38 H new ATOM 0 HE ARG A 35 10.969 -8.096 9.416 1.00 2.69 H new ATOM 0 HH11 ARG A 35 9.944 -9.947 6.574 1.00 4.90 H new ATOM 0 HH12 ARG A 35 10.836 -8.924 5.443 1.00 4.90 H new ATOM 0 HH21 ARG A 35 12.098 -6.768 7.943 1.00 4.54 H new ATOM 0 HH22 ARG A 35 12.051 -7.132 6.214 1.00 4.54 H new ATOM 556 N LYS A 36 5.512 -9.772 12.682 1.00 0.36 N ATOM 557 CA LYS A 36 5.397 -9.875 14.126 1.00 0.43 C ATOM 558 C LYS A 36 4.704 -11.187 14.486 1.00 0.30 C ATOM 559 O LYS A 36 5.080 -11.871 15.427 1.00 0.35 O ATOM 560 CB LYS A 36 4.719 -8.639 14.710 1.00 0.64 C ATOM 561 CG LYS A 36 5.509 -8.049 15.885 1.00 0.95 C ATOM 562 CD LYS A 36 5.436 -8.866 17.174 1.00 2.30 C ATOM 563 CE LYS A 36 4.073 -8.659 17.843 1.00 2.53 C ATOM 564 NZ LYS A 36 4.190 -8.647 19.316 1.00 3.48 N ATOM 0 H LYS A 36 4.848 -9.136 12.240 1.00 0.36 H new ATOM 0 HA LYS A 36 6.387 -9.901 14.580 1.00 0.43 H new ATOM 0 HB2 LYS A 36 4.610 -7.884 13.931 1.00 0.64 H new ATOM 0 HB3 LYS A 36 3.715 -8.900 15.044 1.00 0.64 H new ATOM 0 HG2 LYS A 36 6.554 -7.951 15.591 1.00 0.95 H new ATOM 0 HG3 LYS A 36 5.139 -7.044 16.086 1.00 0.95 H new ATOM 0 HD2 LYS A 36 5.587 -9.923 16.955 1.00 2.30 H new ATOM 0 HD3 LYS A 36 6.234 -8.564 17.852 1.00 2.30 H new ATOM 0 HE2 LYS A 36 3.639 -7.719 17.504 1.00 2.53 H new ATOM 0 HE3 LYS A 36 3.392 -9.453 17.537 1.00 2.53 H new ATOM 0 HZ1 LYS A 36 3.250 -8.505 19.738 1.00 3.48 H new ATOM 0 HZ2 LYS A 36 4.582 -9.554 19.641 1.00 3.48 H new ATOM 0 HZ3 LYS A 36 4.821 -7.873 19.608 1.00 3.48 H new ATOM 578 N LEU A 37 3.675 -11.555 13.726 1.00 0.25 N ATOM 579 CA LEU A 37 2.954 -12.801 13.944 1.00 0.30 C ATOM 580 C LEU A 37 3.867 -13.991 13.657 1.00 0.27 C ATOM 581 O LEU A 37 3.947 -14.932 14.441 1.00 0.38 O ATOM 582 CB LEU A 37 1.690 -12.817 13.070 1.00 0.43 C ATOM 583 CG LEU A 37 0.596 -11.906 13.656 1.00 1.70 C ATOM 584 CD1 LEU A 37 -0.384 -11.455 12.570 1.00 2.52 C ATOM 585 CD2 LEU A 37 -0.186 -12.644 14.747 1.00 2.38 C ATOM 0 H LEU A 37 3.321 -11.000 12.947 1.00 0.25 H new ATOM 0 HA LEU A 37 2.643 -12.877 14.986 1.00 0.30 H new ATOM 0 HB2 LEU A 37 1.938 -12.488 12.061 1.00 0.43 H new ATOM 0 HB3 LEU A 37 1.313 -13.837 12.990 1.00 0.43 H new ATOM 0 HG LEU A 37 1.090 -11.032 14.080 1.00 1.70 H new ATOM 0 HD11 LEU A 37 -1.146 -10.813 13.012 1.00 2.52 H new ATOM 0 HD12 LEU A 37 0.155 -10.902 11.800 1.00 2.52 H new ATOM 0 HD13 LEU A 37 -0.860 -12.328 12.124 1.00 2.52 H new ATOM 0 HD21 LEU A 37 -0.956 -11.986 15.151 1.00 2.38 H new ATOM 0 HD22 LEU A 37 -0.654 -13.532 14.322 1.00 2.38 H new ATOM 0 HD23 LEU A 37 0.494 -12.940 15.546 1.00 2.38 H new ATOM 597 N MET A 38 4.573 -13.942 12.536 1.00 0.25 N ATOM 598 CA MET A 38 5.482 -14.989 12.091 1.00 0.41 C ATOM 599 C MET A 38 6.691 -15.038 13.000 1.00 0.45 C ATOM 600 O MET A 38 7.166 -16.120 13.324 1.00 0.56 O ATOM 601 CB MET A 38 5.890 -14.714 10.647 1.00 0.50 C ATOM 602 CG MET A 38 6.839 -15.760 10.060 1.00 0.70 C ATOM 603 SD MET A 38 8.596 -15.378 10.296 1.00 2.24 S ATOM 604 CE MET A 38 9.317 -16.828 9.489 1.00 2.42 C ATOM 0 H MET A 38 4.528 -13.151 11.893 1.00 0.25 H new ATOM 0 HA MET A 38 4.987 -15.959 12.136 1.00 0.41 H new ATOM 0 HB2 MET A 38 4.993 -14.665 10.030 1.00 0.50 H new ATOM 0 HB3 MET A 38 6.367 -13.735 10.595 1.00 0.50 H new ATOM 0 HG2 MET A 38 6.624 -16.727 10.515 1.00 0.70 H new ATOM 0 HG3 MET A 38 6.639 -15.858 8.993 1.00 0.70 H new ATOM 0 HE1 MET A 38 10.404 -16.768 9.536 1.00 2.42 H new ATOM 0 HE2 MET A 38 8.981 -17.732 9.997 1.00 2.42 H new ATOM 0 HE3 MET A 38 9.000 -16.859 8.447 1.00 2.42 H new ATOM 614 N GLU A 39 7.158 -13.871 13.447 1.00 0.42 N ATOM 615 CA GLU A 39 8.229 -13.826 14.443 1.00 0.54 C ATOM 616 C GLU A 39 7.827 -14.627 15.679 1.00 0.53 C ATOM 617 O GLU A 39 8.679 -15.246 16.315 1.00 0.64 O ATOM 618 CB GLU A 39 8.606 -12.373 14.757 1.00 0.65 C ATOM 619 CG GLU A 39 9.583 -12.171 15.928 1.00 1.00 C ATOM 620 CD GLU A 39 8.910 -11.715 17.231 1.00 2.57 C ATOM 621 OE1 GLU A 39 7.710 -12.012 17.430 1.00 3.72 O ATOM 622 OE2 GLU A 39 9.601 -11.023 18.012 1.00 3.39 O ATOM 0 H GLU A 39 6.818 -12.959 13.141 1.00 0.42 H new ATOM 0 HA GLU A 39 9.127 -14.296 14.043 1.00 0.54 H new ATOM 0 HB2 GLU A 39 9.044 -11.930 13.863 1.00 0.65 H new ATOM 0 HB3 GLU A 39 7.692 -11.819 14.972 1.00 0.65 H new ATOM 0 HG2 GLU A 39 10.112 -13.106 16.112 1.00 1.00 H new ATOM 0 HG3 GLU A 39 10.332 -11.433 15.640 1.00 1.00 H new ATOM 629 N ILE A 40 6.529 -14.675 15.986 1.00 0.45 N ATOM 630 CA ILE A 40 6.067 -15.458 17.119 1.00 0.49 C ATOM 631 C ILE A 40 6.019 -16.941 16.765 1.00 0.55 C ATOM 632 O ILE A 40 6.430 -17.779 17.565 1.00 0.66 O ATOM 633 CB ILE A 40 4.746 -14.890 17.678 1.00 0.54 C ATOM 634 CG1 ILE A 40 5.025 -14.363 19.094 1.00 0.65 C ATOM 635 CG2 ILE A 40 3.554 -15.860 17.703 1.00 0.66 C ATOM 636 CD1 ILE A 40 5.357 -15.482 20.094 1.00 0.74 C ATOM 0 H ILE A 40 5.795 -14.188 15.472 1.00 0.45 H new ATOM 0 HA ILE A 40 6.784 -15.376 17.936 1.00 0.49 H new ATOM 0 HB ILE A 40 4.432 -14.105 16.990 1.00 0.54 H new ATOM 0 HG12 ILE A 40 5.855 -13.658 19.057 1.00 0.65 H new ATOM 0 HG13 ILE A 40 4.154 -13.812 19.449 1.00 0.65 H new ATOM 0 HG21 ILE A 40 2.681 -15.353 18.115 1.00 0.66 H new ATOM 0 HG22 ILE A 40 3.335 -16.193 16.689 1.00 0.66 H new ATOM 0 HG23 ILE A 40 3.799 -16.722 18.323 1.00 0.66 H new ATOM 0 HD11 ILE A 40 5.544 -15.048 21.076 1.00 0.74 H new ATOM 0 HD12 ILE A 40 4.518 -16.174 20.157 1.00 0.74 H new ATOM 0 HD13 ILE A 40 6.245 -16.018 19.759 1.00 0.74 H new ATOM 648 N ILE A 41 5.518 -17.289 15.579 1.00 0.52 N ATOM 649 CA ILE A 41 5.520 -18.679 15.127 1.00 0.60 C ATOM 650 C ILE A 41 6.893 -18.996 14.517 1.00 0.66 C ATOM 651 O ILE A 41 7.011 -19.336 13.341 1.00 0.81 O ATOM 652 CB ILE A 41 4.344 -18.974 14.173 1.00 0.62 C ATOM 653 CG1 ILE A 41 3.036 -18.372 14.721 1.00 2.29 C ATOM 654 CG2 ILE A 41 4.181 -20.497 14.018 1.00 2.10 C ATOM 655 CD1 ILE A 41 1.785 -18.796 13.946 1.00 2.76 C ATOM 0 H ILE A 41 5.108 -16.630 14.917 1.00 0.52 H new ATOM 0 HA ILE A 41 5.363 -19.344 15.976 1.00 0.60 H new ATOM 0 HB ILE A 41 4.558 -18.522 13.204 1.00 0.62 H new ATOM 0 HG12 ILE A 41 2.922 -18.665 15.765 1.00 2.29 H new ATOM 0 HG13 ILE A 41 3.112 -17.285 14.702 1.00 2.29 H new ATOM 0 HG21 ILE A 41 3.350 -20.707 13.344 1.00 2.10 H new ATOM 0 HG22 ILE A 41 5.097 -20.921 13.608 1.00 2.10 H new ATOM 0 HG23 ILE A 41 3.980 -20.942 14.992 1.00 2.10 H new ATOM 0 HD11 ILE A 41 0.906 -18.331 14.392 1.00 2.76 H new ATOM 0 HD12 ILE A 41 1.875 -18.478 12.907 1.00 2.76 H new ATOM 0 HD13 ILE A 41 1.682 -19.880 13.986 1.00 2.76 H new HETATM 667 N NH2 A 42 7.944 -18.923 15.330 0.00 0.72 N TER 670 NH2 A 42