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 132:sc= 1.19 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 168:sc= -2.63 (180deg=-3.17) USER MOD Single : A 26 GLN : amide:sc= -0.0101 X(o=-0.01,f=-0.01) USER MOD Single : A 29 GLN : amide:sc= -0.873 K(o=-0.87,f=-5.5!) USER MOD Single : A 30 GLN : amide:sc= -0.215 K(o=-0.21,f=-2.1!) USER MOD Single : A 32 HIS : no HD1:sc= -0.511 X(o=-0.51,f=-0.28) 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+ 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 -23.885 16.046 -21.093 0.00 8.39 N ATOM 2 CA SER A 1 -23.168 14.853 -20.609 0.00 7.83 C ATOM 3 C SER A 1 -21.970 14.579 -21.518 0.00 6.78 C ATOM 4 O SER A 1 -21.903 13.552 -22.186 0.00 7.23 O ATOM 5 CB SER A 1 -24.131 13.661 -20.515 0.00 8.97 C ATOM 6 OG SER A 1 -23.588 12.574 -19.789 0.00 9.81 O ATOM 0 H1 SER A 1 -24.701 16.235 -20.476 0.00 8.39 H new ATOM 0 H2 SER A 1 -23.244 16.865 -21.080 0.00 8.39 H new ATOM 0 H3 SER A 1 -24.217 15.881 -22.065 0.00 8.39 H new ATOM 0 HA SER A 1 -22.783 15.023 -19.604 0.00 7.83 H new ATOM 0 HB2 SER A 1 -25.057 13.984 -20.039 0.00 8.97 H new ATOM 0 HB3 SER A 1 -24.389 13.328 -21.520 0.00 8.97 H new ATOM 0 HG SER A 1 -24.240 11.843 -19.757 0.00 9.81 H new ATOM 14 N GLU A 2 -21.014 15.508 -21.561 0.00 5.90 N ATOM 15 CA GLU A 2 -19.846 15.404 -22.411 0.00 5.23 C ATOM 16 C GLU A 2 -18.751 16.215 -21.732 0.00 4.31 C ATOM 17 O GLU A 2 -18.949 17.389 -21.431 0.00 4.59 O ATOM 18 CB GLU A 2 -20.142 15.897 -23.844 0.00 5.99 C ATOM 19 CG GLU A 2 -20.885 17.241 -23.985 0.00 6.97 C ATOM 20 CD GLU A 2 -22.299 17.206 -23.397 0.00 7.79 C ATOM 21 OE1 GLU A 2 -23.123 16.361 -23.814 0.00 8.38 O ATOM 22 OE2 GLU A 2 -22.542 17.915 -22.395 0.00 8.23 O ATOM 0 H GLU A 2 -21.037 16.358 -20.998 0.00 5.90 H new ATOM 0 HA GLU A 2 -19.533 14.367 -22.529 0.00 5.23 H new ATOM 0 HB2 GLU A 2 -19.194 15.977 -24.377 0.00 5.99 H new ATOM 0 HB3 GLU A 2 -20.729 15.131 -24.351 0.00 5.99 H new ATOM 0 HG2 GLU A 2 -20.310 18.022 -23.488 0.00 6.97 H new ATOM 0 HG3 GLU A 2 -20.942 17.510 -25.040 0.00 6.97 H new ATOM 29 N GLU A 3 -17.620 15.585 -21.426 0.00 3.83 N ATOM 30 CA GLU A 3 -16.507 16.230 -20.761 0.00 3.42 C ATOM 31 C GLU A 3 -15.233 15.494 -21.175 0.00 3.03 C ATOM 32 O GLU A 3 -15.295 14.308 -21.500 0.00 2.96 O ATOM 33 CB GLU A 3 -16.746 16.198 -19.244 0.00 4.11 C ATOM 34 CG GLU A 3 -16.688 14.795 -18.627 0.00 5.09 C ATOM 35 CD GLU A 3 -17.341 14.781 -17.243 0.00 6.26 C ATOM 36 OE1 GLU A 3 -16.854 15.534 -16.370 0.00 6.81 O ATOM 37 OE2 GLU A 3 -18.328 14.030 -17.079 0.00 7.02 O ATOM 0 H GLU A 3 -17.455 14.601 -21.638 0.00 3.83 H new ATOM 0 HA GLU A 3 -16.407 17.277 -21.046 0.00 3.42 H new ATOM 0 HB2 GLU A 3 -16.001 16.828 -18.757 0.00 4.11 H new ATOM 0 HB3 GLU A 3 -17.721 16.636 -19.032 0.00 4.11 H new ATOM 0 HG2 GLU A 3 -17.195 14.085 -19.280 0.00 5.09 H new ATOM 0 HG3 GLU A 3 -15.650 14.471 -18.548 0.00 5.09 H new ATOM 44 N PRO A 4 -14.081 16.175 -21.209 0.00 2.91 N ATOM 45 CA PRO A 4 -12.814 15.527 -21.490 0.00 2.64 C ATOM 46 C PRO A 4 -12.424 14.658 -20.293 0.00 2.20 C ATOM 47 O PRO A 4 -12.963 14.834 -19.202 0.00 2.17 O ATOM 48 CB PRO A 4 -11.830 16.676 -21.719 0.00 2.81 C ATOM 49 CG PRO A 4 -12.387 17.791 -20.835 0.00 2.94 C ATOM 50 CD PRO A 4 -13.899 17.584 -20.916 0.00 3.13 C ATOM 0 HA PRO A 4 -12.840 14.867 -22.357 0.00 2.64 H new ATOM 0 HB2 PRO A 4 -10.815 16.401 -21.430 0.00 2.81 H new ATOM 0 HB3 PRO A 4 -11.794 16.973 -22.767 0.00 2.81 H new ATOM 0 HG2 PRO A 4 -12.025 17.710 -19.810 0.00 2.94 H new ATOM 0 HG3 PRO A 4 -12.096 18.776 -21.199 0.00 2.94 H new ATOM 0 HD2 PRO A 4 -14.383 17.856 -19.978 0.00 3.13 H new ATOM 0 HD3 PRO A 4 -14.339 18.207 -21.694 0.00 3.13 H new ATOM 58 N PRO A 5 -11.476 13.729 -20.467 0.00 1.98 N ATOM 59 CA PRO A 5 -11.074 12.783 -19.436 0.00 1.65 C ATOM 60 C PRO A 5 -10.180 13.428 -18.380 0.00 1.33 C ATOM 61 O PRO A 5 -9.023 13.055 -18.226 0.00 1.27 O ATOM 62 CB PRO A 5 -10.379 11.657 -20.217 0.00 1.84 C ATOM 63 CG PRO A 5 -9.763 12.388 -21.408 0.00 2.15 C ATOM 64 CD PRO A 5 -10.836 13.421 -21.735 0.00 2.26 C ATOM 0 HA PRO A 5 -11.917 12.407 -18.856 0.00 1.65 H new ATOM 0 HB2 PRO A 5 -9.620 11.158 -19.614 0.00 1.84 H new ATOM 0 HB3 PRO A 5 -11.087 10.892 -20.536 0.00 1.84 H new ATOM 0 HG2 PRO A 5 -8.812 12.855 -21.153 0.00 2.15 H new ATOM 0 HG3 PRO A 5 -9.574 11.717 -22.246 0.00 2.15 H new ATOM 0 HD2 PRO A 5 -10.398 14.314 -22.181 0.00 2.26 H new ATOM 0 HD3 PRO A 5 -11.555 13.026 -22.452 0.00 2.26 H new ATOM 72 N ILE A 6 -10.719 14.358 -17.591 1.00 1.33 N ATOM 73 CA ILE A 6 -9.944 15.090 -16.605 1.00 1.28 C ATOM 74 C ILE A 6 -9.760 14.228 -15.362 1.00 1.09 C ATOM 75 O ILE A 6 -8.680 14.121 -14.797 1.00 1.02 O ATOM 76 CB ILE A 6 -10.605 16.468 -16.371 1.00 1.61 C ATOM 77 CG1 ILE A 6 -9.590 17.583 -16.067 1.00 1.85 C ATOM 78 CG2 ILE A 6 -11.744 16.444 -15.339 1.00 1.76 C ATOM 79 CD1 ILE A 6 -8.661 17.319 -14.881 1.00 1.83 C ATOM 0 H ILE A 6 -11.704 14.620 -17.622 1.00 1.33 H new ATOM 0 HA ILE A 6 -8.933 15.305 -16.951 1.00 1.28 H new ATOM 0 HB ILE A 6 -11.067 16.711 -17.328 1.00 1.61 H new ATOM 0 HG12 ILE A 6 -8.980 17.748 -16.955 1.00 1.85 H new ATOM 0 HG13 ILE A 6 -10.136 18.507 -15.880 1.00 1.85 H new ATOM 0 HG21 ILE A 6 -12.157 17.447 -15.230 1.00 1.76 H new ATOM 0 HG22 ILE A 6 -12.526 15.764 -15.676 1.00 1.76 H new ATOM 0 HG23 ILE A 6 -11.357 16.104 -14.378 1.00 1.76 H new ATOM 0 HD11 ILE A 6 -7.986 18.165 -14.752 1.00 1.83 H new ATOM 0 HD12 ILE A 6 -9.254 17.188 -13.976 1.00 1.83 H new ATOM 0 HD13 ILE A 6 -8.080 16.416 -15.068 1.00 1.83 H new ATOM 91 N SER A 7 -10.815 13.530 -14.972 1.00 1.17 N ATOM 92 CA SER A 7 -10.840 12.628 -13.849 1.00 1.28 C ATOM 93 C SER A 7 -10.223 11.269 -14.167 1.00 1.15 C ATOM 94 O SER A 7 -10.193 10.393 -13.309 1.00 1.60 O ATOM 95 CB SER A 7 -12.297 12.441 -13.456 1.00 1.59 C ATOM 96 OG SER A 7 -12.714 13.484 -12.603 1.00 1.93 O ATOM 0 H SER A 7 -11.712 13.584 -15.455 1.00 1.17 H new ATOM 0 HA SER A 7 -10.246 13.057 -13.042 1.00 1.28 H new ATOM 0 HB2 SER A 7 -12.922 12.421 -14.349 1.00 1.59 H new ATOM 0 HB3 SER A 7 -12.425 11.481 -12.956 1.00 1.59 H new ATOM 0 HG SER A 7 -13.654 13.352 -12.360 1.00 1.93 H new ATOM 102 N LEU A 8 -9.732 11.086 -15.387 1.00 0.86 N ATOM 103 CA LEU A 8 -8.874 9.968 -15.735 1.00 0.89 C ATOM 104 C LEU A 8 -7.432 10.462 -15.773 1.00 0.69 C ATOM 105 O LEU A 8 -6.569 9.865 -15.142 1.00 0.74 O ATOM 106 CB LEU A 8 -9.297 9.398 -17.089 1.00 1.28 C ATOM 107 CG LEU A 8 -8.491 8.149 -17.480 1.00 1.91 C ATOM 108 CD1 LEU A 8 -9.065 6.902 -16.804 1.00 1.79 C ATOM 109 CD2 LEU A 8 -8.542 7.975 -18.998 1.00 3.13 C ATOM 0 H LEU A 8 -9.922 11.716 -16.166 1.00 0.86 H new ATOM 0 HA LEU A 8 -8.960 9.172 -14.995 1.00 0.89 H new ATOM 0 HB2 LEU A 8 -10.357 9.147 -17.059 1.00 1.28 H new ATOM 0 HB3 LEU A 8 -9.172 10.162 -17.856 1.00 1.28 H new ATOM 0 HG LEU A 8 -7.460 8.277 -17.152 1.00 1.91 H new ATOM 0 HD11 LEU A 8 -8.480 6.029 -17.094 1.00 1.79 H new ATOM 0 HD12 LEU A 8 -9.024 7.023 -15.722 1.00 1.79 H new ATOM 0 HD13 LEU A 8 -10.101 6.764 -17.114 1.00 1.79 H new ATOM 0 HD21 LEU A 8 -7.972 7.090 -19.282 1.00 3.13 H new ATOM 0 HD22 LEU A 8 -9.578 7.857 -19.316 1.00 3.13 H new ATOM 0 HD23 LEU A 8 -8.113 8.854 -19.480 1.00 3.13 H new ATOM 121 N ASP A 9 -7.175 11.551 -16.499 1.00 0.72 N ATOM 122 CA ASP A 9 -5.846 12.120 -16.694 1.00 0.88 C ATOM 123 C ASP A 9 -5.198 12.451 -15.356 1.00 0.68 C ATOM 124 O ASP A 9 -4.155 11.894 -15.005 1.00 0.76 O ATOM 125 CB ASP A 9 -5.945 13.374 -17.566 1.00 1.15 C ATOM 126 CG ASP A 9 -4.582 14.049 -17.682 1.00 2.28 C ATOM 127 OD1 ASP A 9 -3.680 13.403 -18.258 1.00 2.83 O ATOM 128 OD2 ASP A 9 -4.462 15.188 -17.179 1.00 3.53 O ATOM 0 H ASP A 9 -7.907 12.074 -16.980 1.00 0.72 H new ATOM 0 HA ASP A 9 -5.220 11.384 -17.198 1.00 0.88 H new ATOM 0 HB2 ASP A 9 -6.312 13.108 -18.557 1.00 1.15 H new ATOM 0 HB3 ASP A 9 -6.666 14.068 -17.135 1.00 1.15 H new ATOM 133 N LEU A 10 -5.838 13.324 -14.569 1.00 0.56 N ATOM 134 CA LEU A 10 -5.287 13.707 -13.281 1.00 0.65 C ATOM 135 C LEU A 10 -5.196 12.467 -12.391 1.00 0.61 C ATOM 136 O LEU A 10 -4.259 12.330 -11.606 1.00 0.91 O ATOM 137 CB LEU A 10 -6.070 14.907 -12.707 1.00 0.77 C ATOM 138 CG LEU A 10 -6.489 14.809 -11.234 1.00 2.46 C ATOM 139 CD1 LEU A 10 -6.605 16.214 -10.636 1.00 2.86 C ATOM 140 CD2 LEU A 10 -7.844 14.113 -11.062 1.00 4.01 C ATOM 0 H LEU A 10 -6.725 13.769 -14.804 1.00 0.56 H new ATOM 0 HA LEU A 10 -4.264 14.075 -13.364 1.00 0.65 H new ATOM 0 HB2 LEU A 10 -5.460 15.802 -12.830 1.00 0.77 H new ATOM 0 HB3 LEU A 10 -6.968 15.048 -13.309 1.00 0.77 H new ATOM 0 HG LEU A 10 -5.725 14.222 -10.725 1.00 2.46 H new ATOM 0 HD11 LEU A 10 -6.903 16.141 -9.590 1.00 2.86 H new ATOM 0 HD12 LEU A 10 -5.642 16.719 -10.705 1.00 2.86 H new ATOM 0 HD13 LEU A 10 -7.353 16.783 -11.187 1.00 2.86 H new ATOM 0 HD21 LEU A 10 -8.098 14.067 -10.003 1.00 4.01 H new ATOM 0 HD22 LEU A 10 -8.611 14.674 -11.595 1.00 4.01 H new ATOM 0 HD23 LEU A 10 -7.788 13.102 -11.465 1.00 4.01 H new ATOM 152 N THR A 11 -6.129 11.529 -12.545 1.00 0.40 N ATOM 153 CA THR A 11 -6.104 10.286 -11.803 1.00 0.46 C ATOM 154 C THR A 11 -4.872 9.445 -12.137 1.00 0.47 C ATOM 155 O THR A 11 -4.324 8.827 -11.234 1.00 0.53 O ATOM 156 CB THR A 11 -7.435 9.556 -11.976 1.00 0.55 C ATOM 157 OG1 THR A 11 -8.388 10.316 -11.268 1.00 0.67 O ATOM 158 CG2 THR A 11 -7.444 8.132 -11.420 1.00 0.76 C ATOM 0 H THR A 11 -6.917 11.616 -13.187 1.00 0.40 H new ATOM 0 HA THR A 11 -6.000 10.500 -10.739 1.00 0.46 H new ATOM 0 HB THR A 11 -7.641 9.463 -13.042 1.00 0.55 H new ATOM 0 HG1 THR A 11 -9.175 10.463 -11.834 1.00 0.67 H new ATOM 0 HG21 THR A 11 -8.424 7.684 -11.583 1.00 0.76 H new ATOM 0 HG22 THR A 11 -6.685 7.538 -11.929 1.00 0.76 H new ATOM 0 HG23 THR A 11 -7.229 8.157 -10.352 1.00 0.76 H new HETATM 166 N DPN A 12 -4.392 9.432 -13.384 1.00 0.46 N HETATM 167 CA DPN A 12 -3.113 8.828 -13.752 1.00 0.52 C HETATM 168 C DPN A 12 -1.998 9.289 -12.805 1.00 0.47 C HETATM 169 O DPN A 12 -1.169 8.490 -12.364 1.00 0.55 O HETATM 170 CB DPN A 12 -3.219 7.295 -13.768 1.00 0.66 C HETATM 171 CG DPN A 12 -4.091 6.681 -14.838 1.00 0.71 C HETATM 172 CD1 DPN A 12 -5.242 5.956 -14.479 1.00 1.56 C HETATM 173 CD2 DPN A 12 -3.682 6.728 -16.182 1.00 2.38 C HETATM 174 CE1 DPN A 12 -5.974 5.270 -15.460 1.00 1.58 C HETATM 175 CE2 DPN A 12 -4.419 6.045 -17.164 1.00 2.69 C HETATM 176 CZ DPN A 12 -5.563 5.311 -16.804 1.00 1.47 C HETATM 0 HZ DPN A 12 -6.130 4.775 -17.565 1.00 1.47 H new HETATM 0 HE2 DPN A 12 -4.103 6.084 -18.207 1.00 2.69 H new HETATM 0 HE1 DPN A 12 -6.863 4.704 -15.180 1.00 1.58 H new HETATM 0 HD2 DPN A 12 -2.794 7.294 -16.462 1.00 2.38 H new HETATM 0 HD1 DPN A 12 -5.565 5.927 -13.438 1.00 1.56 H new HETATM 0 HB3 DPN A 12 -2.214 6.887 -13.874 1.00 0.66 H new HETATM 0 HB2 DPN A 12 -3.594 6.971 -12.797 1.00 0.66 H new HETATM 0 HA DPN A 12 -2.859 9.160 -14.758 1.00 0.52 H new HETATM 0 H2 DPN A 12 -5.231 9.219 -13.924 1.00 0.46 H new ATOM 186 N HIS A 13 -1.966 10.582 -12.476 1.00 0.38 N ATOM 187 CA HIS A 13 -0.997 11.078 -11.513 1.00 0.41 C ATOM 188 C HIS A 13 -1.333 10.598 -10.104 1.00 0.36 C ATOM 189 O HIS A 13 -0.481 10.032 -9.423 1.00 0.39 O ATOM 190 CB HIS A 13 -0.862 12.603 -11.600 1.00 0.47 C ATOM 191 CG HIS A 13 0.399 12.993 -12.326 1.00 0.97 C ATOM 192 ND1 HIS A 13 0.590 12.982 -13.690 1.00 2.47 N ATOM 193 CD2 HIS A 13 1.594 13.310 -11.737 1.00 1.54 C ATOM 194 CE1 HIS A 13 1.880 13.297 -13.913 1.00 2.88 C ATOM 195 NE2 HIS A 13 2.529 13.505 -12.757 1.00 2.18 N ATOM 0 H HIS A 13 -2.592 11.291 -12.859 1.00 0.38 H new ATOM 0 HA HIS A 13 -0.020 10.664 -11.762 1.00 0.41 H new ATOM 0 HB2 HIS A 13 -1.727 13.019 -12.117 1.00 0.47 H new ATOM 0 HB3 HIS A 13 -0.855 13.029 -10.597 1.00 0.47 H new ATOM 0 HD2 HIS A 13 1.780 13.394 -10.676 1.00 1.54 H new ATOM 0 HE1 HIS A 13 2.332 13.372 -14.891 1.00 2.88 H new ATOM 0 HE2 HIS A 13 3.511 13.756 -12.645 1.00 2.18 H new ATOM 203 N LEU A 14 -2.571 10.800 -9.657 1.00 0.35 N ATOM 204 CA LEU A 14 -2.978 10.501 -8.291 1.00 0.35 C ATOM 205 C LEU A 14 -3.038 9.001 -8.026 1.00 0.32 C ATOM 206 O LEU A 14 -3.195 8.602 -6.881 1.00 0.33 O ATOM 207 CB LEU A 14 -4.274 11.249 -7.918 1.00 0.46 C ATOM 208 CG LEU A 14 -5.600 10.468 -8.049 1.00 1.80 C ATOM 209 CD1 LEU A 14 -5.941 9.610 -6.825 1.00 2.64 C ATOM 210 CD2 LEU A 14 -6.745 11.467 -8.245 1.00 2.70 C ATOM 0 H LEU A 14 -3.321 11.177 -10.237 1.00 0.35 H new ATOM 0 HA LEU A 14 -2.207 10.878 -7.620 1.00 0.35 H new ATOM 0 HB2 LEU A 14 -4.183 11.590 -6.887 1.00 0.46 H new ATOM 0 HB3 LEU A 14 -4.343 12.139 -8.543 1.00 0.46 H new ATOM 0 HG LEU A 14 -5.475 9.796 -8.898 1.00 1.80 H new ATOM 0 HD11 LEU A 14 -6.886 9.093 -6.995 1.00 2.64 H new ATOM 0 HD12 LEU A 14 -5.151 8.877 -6.663 1.00 2.64 H new ATOM 0 HD13 LEU A 14 -6.029 10.249 -5.946 1.00 2.64 H new ATOM 0 HD21 LEU A 14 -7.687 10.927 -8.339 1.00 2.70 H new ATOM 0 HD22 LEU A 14 -6.795 12.137 -7.386 1.00 2.70 H new ATOM 0 HD23 LEU A 14 -6.569 12.049 -9.149 1.00 2.70 H new HETATM 222 N AIB A 15 -2.863 8.154 -9.044 1.00 0.35 N HETATM 223 CA AIB A 15 -2.688 6.718 -8.912 1.00 0.38 C HETATM 224 C AIB A 15 -1.436 6.459 -8.071 1.00 0.31 C HETATM 225 O AIB A 15 -1.388 5.521 -7.281 1.00 0.31 O HETATM 226 CB1 AIB A 15 -2.533 6.073 -10.294 1.00 0.48 C HETATM 227 CB2 AIB A 15 -3.965 6.111 -8.310 1.00 0.45 C HETATM 0 H AIB A 15 -2.840 8.468 -10.014 1.00 0.35 H new HETATM 0 HB11 AIB A 15 -2.403 4.997 -10.181 1.00 0.48 H new HETATM 0 HB12 AIB A 15 -3.425 6.270 -10.889 1.00 0.48 H new HETATM 0 HB13 AIB A 15 -1.661 6.493 -10.796 1.00 0.48 H new HETATM 0 HB21 AIB A 15 -3.842 5.033 -8.208 1.00 0.45 H new HETATM 0 HB22 AIB A 15 -4.149 6.550 -7.330 1.00 0.45 H new HETATM 0 HB23 AIB A 15 -4.811 6.319 -8.965 1.00 0.45 H new ATOM 235 N ARG A 16 -0.415 7.319 -8.163 1.00 0.29 N ATOM 236 CA ARG A 16 0.731 7.207 -7.264 1.00 0.30 C ATOM 237 C ARG A 16 0.400 7.625 -5.826 1.00 0.30 C ATOM 238 O ARG A 16 1.288 7.725 -4.993 1.00 0.57 O ATOM 239 CB ARG A 16 1.956 7.946 -7.825 1.00 0.39 C ATOM 240 CG ARG A 16 2.825 6.998 -8.660 1.00 0.59 C ATOM 241 CD ARG A 16 2.055 6.412 -9.846 1.00 0.59 C ATOM 242 NE ARG A 16 2.937 5.604 -10.698 1.00 0.91 N ATOM 243 CZ ARG A 16 2.671 5.244 -11.960 1.00 1.44 C ATOM 244 NH1 ARG A 16 1.524 5.607 -12.536 1.00 2.20 N ATOM 245 NH2 ARG A 16 3.560 4.520 -12.642 1.00 1.74 N ATOM 0 H ARG A 16 -0.361 8.083 -8.836 1.00 0.29 H new ATOM 0 HA ARG A 16 0.990 6.150 -7.209 1.00 0.30 H new ATOM 0 HB2 ARG A 16 1.631 8.785 -8.440 1.00 0.39 H new ATOM 0 HB3 ARG A 16 2.544 8.360 -7.006 1.00 0.39 H new ATOM 0 HG2 ARG A 16 3.700 7.535 -9.025 1.00 0.59 H new ATOM 0 HG3 ARG A 16 3.189 6.188 -8.028 1.00 0.59 H new ATOM 0 HD2 ARG A 16 1.232 5.797 -9.482 1.00 0.59 H new ATOM 0 HD3 ARG A 16 1.615 7.218 -10.433 1.00 0.59 H new ATOM 0 HE ARG A 16 3.822 5.293 -10.297 1.00 0.91 H new ATOM 0 HH11 ARG A 16 0.845 6.161 -12.015 1.00 2.20 H new ATOM 0 HH12 ARG A 16 1.326 5.330 -13.498 1.00 2.20 H new ATOM 0 HH21 ARG A 16 4.438 4.243 -12.202 1.00 1.74 H new ATOM 0 HH22 ARG A 16 3.362 4.243 -13.604 1.00 1.74 H new ATOM 259 N GLU A 17 -0.878 7.788 -5.508 1.00 0.25 N ATOM 260 CA GLU A 17 -1.432 7.971 -4.186 1.00 0.32 C ATOM 261 C GLU A 17 -2.347 6.773 -3.910 1.00 0.35 C ATOM 262 O GLU A 17 -2.075 5.900 -3.094 1.00 0.40 O ATOM 263 CB GLU A 17 -2.142 9.327 -4.128 1.00 0.43 C ATOM 264 CG GLU A 17 -1.636 10.200 -2.979 1.00 0.54 C ATOM 265 CD GLU A 17 -2.282 11.587 -3.038 1.00 1.54 C ATOM 266 OE1 GLU A 17 -2.002 12.306 -4.023 1.00 2.57 O ATOM 267 OE2 GLU A 17 -3.056 11.901 -2.108 1.00 2.42 O ATOM 0 H GLU A 17 -1.602 7.795 -6.226 1.00 0.25 H new ATOM 0 HA GLU A 17 -0.673 7.997 -3.405 1.00 0.32 H new ATOM 0 HB2 GLU A 17 -1.995 9.852 -5.072 1.00 0.43 H new ATOM 0 HB3 GLU A 17 -3.214 9.168 -4.015 1.00 0.43 H new ATOM 0 HG2 GLU A 17 -1.865 9.725 -2.025 1.00 0.54 H new ATOM 0 HG3 GLU A 17 -0.552 10.294 -3.036 1.00 0.54 H new ATOM 274 N VAL A 18 -3.414 6.635 -4.676 1.00 0.38 N ATOM 275 CA VAL A 18 -4.457 5.670 -4.319 1.00 0.47 C ATOM 276 C VAL A 18 -4.060 4.239 -4.687 1.00 0.47 C ATOM 277 O VAL A 18 -4.748 3.294 -4.313 1.00 0.56 O ATOM 278 CB VAL A 18 -5.810 6.072 -4.949 1.00 0.56 C ATOM 279 CG1 VAL A 18 -6.366 5.140 -6.042 1.00 0.62 C ATOM 280 CG2 VAL A 18 -6.875 6.141 -3.861 1.00 0.66 C ATOM 0 H VAL A 18 -3.587 7.162 -5.532 1.00 0.38 H new ATOM 0 HA VAL A 18 -4.574 5.690 -3.235 1.00 0.47 H new ATOM 0 HB VAL A 18 -5.595 7.027 -5.429 1.00 0.56 H new ATOM 0 HG11 VAL A 18 -7.317 5.530 -6.403 1.00 0.62 H new ATOM 0 HG12 VAL A 18 -5.658 5.086 -6.869 1.00 0.62 H new ATOM 0 HG13 VAL A 18 -6.516 4.143 -5.628 1.00 0.62 H new ATOM 0 HG21 VAL A 18 -7.830 6.424 -4.304 1.00 0.66 H new ATOM 0 HG22 VAL A 18 -6.972 5.166 -3.384 1.00 0.66 H new ATOM 0 HG23 VAL A 18 -6.586 6.882 -3.116 1.00 0.66 H new ATOM 290 N LEU A 19 -2.946 4.062 -5.396 1.00 0.41 N ATOM 291 CA LEU A 19 -2.416 2.775 -5.779 1.00 0.45 C ATOM 292 C LEU A 19 -1.043 2.578 -5.171 1.00 0.39 C ATOM 293 O LEU A 19 -0.786 1.499 -4.659 1.00 0.42 O ATOM 294 CB LEU A 19 -2.405 2.645 -7.301 1.00 0.51 C ATOM 295 CG LEU A 19 -2.275 1.188 -7.758 1.00 0.63 C ATOM 296 CD1 LEU A 19 -3.358 0.868 -8.789 1.00 0.72 C ATOM 297 CD2 LEU A 19 -0.899 0.936 -8.379 1.00 0.89 C ATOM 0 H LEU A 19 -2.377 4.842 -5.725 1.00 0.41 H new ATOM 0 HA LEU A 19 -3.057 1.982 -5.393 1.00 0.45 H new ATOM 0 HB2 LEU A 19 -3.323 3.070 -7.707 1.00 0.51 H new ATOM 0 HB3 LEU A 19 -1.577 3.226 -7.707 1.00 0.51 H new ATOM 0 HG LEU A 19 -2.393 0.545 -6.886 1.00 0.63 H new ATOM 0 HD11 LEU A 19 -3.260 -0.169 -9.110 1.00 0.72 H new ATOM 0 HD12 LEU A 19 -4.341 1.018 -8.343 1.00 0.72 H new ATOM 0 HD13 LEU A 19 -3.246 1.526 -9.651 1.00 0.72 H new ATOM 0 HD21 LEU A 19 -0.828 -0.104 -8.696 1.00 0.89 H new ATOM 0 HD22 LEU A 19 -0.764 1.589 -9.242 1.00 0.89 H new ATOM 0 HD23 LEU A 19 -0.124 1.144 -7.642 1.00 0.89 H new ATOM 309 N GLU A 20 -0.160 3.577 -5.209 1.00 0.32 N ATOM 310 CA GLU A 20 1.142 3.438 -4.574 1.00 0.31 C ATOM 311 C GLU A 20 1.032 3.565 -3.065 1.00 0.24 C ATOM 312 O GLU A 20 1.562 2.721 -2.358 1.00 0.25 O ATOM 313 CB GLU A 20 2.174 4.435 -5.110 1.00 0.34 C ATOM 314 CG GLU A 20 3.595 3.864 -4.978 1.00 0.48 C ATOM 315 CD GLU A 20 4.578 4.878 -4.395 1.00 1.89 C ATOM 316 OE1 GLU A 20 4.945 5.806 -5.148 1.00 2.84 O ATOM 317 OE2 GLU A 20 4.959 4.692 -3.219 1.00 3.22 O ATOM 0 H GLU A 20 -0.322 4.475 -5.665 1.00 0.32 H new ATOM 0 HA GLU A 20 1.496 2.438 -4.824 1.00 0.31 H new ATOM 0 HB2 GLU A 20 1.962 4.660 -6.155 1.00 0.34 H new ATOM 0 HB3 GLU A 20 2.101 5.374 -4.561 1.00 0.34 H new ATOM 0 HG2 GLU A 20 3.570 2.979 -4.342 1.00 0.48 H new ATOM 0 HG3 GLU A 20 3.947 3.543 -5.958 1.00 0.48 H new ATOM 324 N MET A 21 0.341 4.586 -2.552 1.00 0.22 N ATOM 325 CA MET A 21 0.196 4.754 -1.117 1.00 0.25 C ATOM 326 C MET A 21 -0.666 3.624 -0.592 1.00 0.26 C ATOM 327 O MET A 21 -0.335 3.042 0.429 1.00 0.25 O ATOM 328 CB MET A 21 -0.431 6.102 -0.733 1.00 0.33 C ATOM 329 CG MET A 21 0.465 6.889 0.221 1.00 0.50 C ATOM 330 SD MET A 21 2.060 7.376 -0.492 1.00 2.60 S ATOM 331 CE MET A 21 1.514 7.972 -2.118 1.00 3.00 C ATOM 0 H MET A 21 -0.122 5.302 -3.112 1.00 0.22 H new ATOM 0 HA MET A 21 1.191 4.735 -0.673 1.00 0.25 H new ATOM 0 HB2 MET A 21 -0.610 6.690 -1.633 1.00 0.33 H new ATOM 0 HB3 MET A 21 -1.401 5.932 -0.265 1.00 0.33 H new ATOM 0 HG2 MET A 21 -0.065 7.785 0.544 1.00 0.50 H new ATOM 0 HG3 MET A 21 0.646 6.287 1.112 1.00 0.50 H new ATOM 0 HE1 MET A 21 2.332 8.503 -2.604 1.00 3.00 H new ATOM 0 HE2 MET A 21 1.214 7.124 -2.734 1.00 3.00 H new ATOM 0 HE3 MET A 21 0.667 8.647 -1.993 1.00 3.00 H new ATOM 341 N ALA A 22 -1.765 3.294 -1.276 1.00 0.32 N ATOM 342 CA ALA A 22 -2.588 2.174 -0.837 1.00 0.40 C ATOM 343 C ALA A 22 -1.782 0.873 -0.834 1.00 0.36 C ATOM 344 O ALA A 22 -1.832 0.103 0.123 1.00 0.38 O ATOM 345 CB ALA A 22 -3.826 2.035 -1.722 1.00 0.51 C ATOM 0 H ALA A 22 -2.096 3.774 -2.113 1.00 0.32 H new ATOM 0 HA ALA A 22 -2.915 2.375 0.183 1.00 0.40 H new ATOM 0 HB1 ALA A 22 -4.427 1.193 -1.378 1.00 0.51 H new ATOM 0 HB2 ALA A 22 -4.417 2.949 -1.667 1.00 0.51 H new ATOM 0 HB3 ALA A 22 -3.518 1.863 -2.753 1.00 0.51 H new ATOM 351 N ARG A 23 -1.043 0.593 -1.912 1.00 0.35 N ATOM 352 CA ARG A 23 -0.282 -0.650 -1.974 1.00 0.38 C ATOM 353 C ARG A 23 0.802 -0.681 -0.918 1.00 0.30 C ATOM 354 O ARG A 23 1.084 -1.751 -0.406 1.00 0.33 O ATOM 355 CB ARG A 23 0.355 -0.907 -3.340 1.00 0.50 C ATOM 356 CG ARG A 23 -0.672 -1.479 -4.318 1.00 1.63 C ATOM 357 CD ARG A 23 -0.071 -1.505 -5.727 1.00 1.94 C ATOM 358 NE ARG A 23 -0.457 -2.705 -6.486 1.00 2.37 N ATOM 359 CZ ARG A 23 -1.690 -3.025 -6.896 1.00 3.71 C ATOM 360 NH1 ARG A 23 -2.717 -2.218 -6.635 1.00 4.91 N ATOM 361 NH2 ARG A 23 -1.892 -4.161 -7.566 1.00 4.52 N ATOM 0 H ARG A 23 -0.958 1.195 -2.731 1.00 0.35 H new ATOM 0 HA ARG A 23 -1.010 -1.440 -1.791 1.00 0.38 H new ATOM 0 HB2 ARG A 23 0.763 0.022 -3.737 1.00 0.50 H new ATOM 0 HB3 ARG A 23 1.188 -1.601 -3.233 1.00 0.50 H new ATOM 0 HG2 ARG A 23 -0.959 -2.486 -4.014 1.00 1.63 H new ATOM 0 HG3 ARG A 23 -1.578 -0.873 -4.308 1.00 1.63 H new ATOM 0 HD2 ARG A 23 -0.392 -0.617 -6.271 1.00 1.94 H new ATOM 0 HD3 ARG A 23 1.016 -1.459 -5.655 1.00 1.94 H new ATOM 0 HE ARG A 23 0.290 -3.358 -6.723 1.00 2.37 H new ATOM 0 HH11 ARG A 23 -2.566 -1.351 -6.120 1.00 4.91 H new ATOM 0 HH12 ARG A 23 -3.654 -2.467 -6.950 1.00 4.91 H new ATOM 0 HH21 ARG A 23 -1.108 -4.783 -7.764 1.00 4.52 H new ATOM 0 HH22 ARG A 23 -2.831 -4.408 -7.880 1.00 4.52 H new ATOM 375 N ALA A 24 1.437 0.449 -0.633 1.00 0.22 N ATOM 376 CA ALA A 24 2.520 0.556 0.320 1.00 0.23 C ATOM 377 C ALA A 24 1.991 0.322 1.723 1.00 0.20 C ATOM 378 O ALA A 24 2.539 -0.494 2.442 1.00 0.21 O ATOM 379 CB ALA A 24 3.182 1.927 0.221 1.00 0.28 C ATOM 0 H ALA A 24 1.202 1.338 -1.074 1.00 0.22 H new ATOM 0 HA ALA A 24 3.270 -0.202 0.093 1.00 0.23 H new ATOM 0 HB1 ALA A 24 3.995 1.992 0.944 1.00 0.28 H new ATOM 0 HB2 ALA A 24 3.579 2.068 -0.784 1.00 0.28 H new ATOM 0 HB3 ALA A 24 2.446 2.703 0.432 1.00 0.28 H new ATOM 385 N GLU A 25 0.920 1.012 2.106 1.00 0.22 N ATOM 386 CA GLU A 25 0.227 0.854 3.376 1.00 0.30 C ATOM 387 C GLU A 25 -0.156 -0.605 3.567 1.00 0.29 C ATOM 388 O GLU A 25 -0.029 -1.140 4.658 1.00 0.32 O ATOM 389 CB GLU A 25 -1.008 1.760 3.408 1.00 0.49 C ATOM 390 CG GLU A 25 -1.848 1.533 4.672 1.00 0.90 C ATOM 391 CD GLU A 25 -3.003 2.530 4.777 1.00 1.90 C ATOM 392 OE1 GLU A 25 -3.726 2.680 3.767 1.00 3.11 O ATOM 393 OE2 GLU A 25 -3.157 3.115 5.871 1.00 2.59 O ATOM 0 H GLU A 25 0.496 1.726 1.513 1.00 0.22 H new ATOM 0 HA GLU A 25 0.884 1.147 4.195 1.00 0.30 H new ATOM 0 HB2 GLU A 25 -0.695 2.803 3.362 1.00 0.49 H new ATOM 0 HB3 GLU A 25 -1.620 1.572 2.526 1.00 0.49 H new ATOM 0 HG2 GLU A 25 -2.244 0.518 4.667 1.00 0.90 H new ATOM 0 HG3 GLU A 25 -1.211 1.622 5.552 1.00 0.90 H new ATOM 400 N GLN A 26 -0.609 -1.263 2.507 1.00 0.31 N ATOM 401 CA GLN A 26 -0.944 -2.667 2.539 1.00 0.37 C ATOM 402 C GLN A 26 0.309 -3.512 2.702 1.00 0.31 C ATOM 403 O GLN A 26 0.334 -4.400 3.543 1.00 0.33 O ATOM 404 CB GLN A 26 -1.780 -3.023 1.305 1.00 0.48 C ATOM 405 CG GLN A 26 -2.071 -4.523 1.155 1.00 0.61 C ATOM 406 CD GLN A 26 -1.125 -5.189 0.158 1.00 2.22 C ATOM 407 OE1 GLN A 26 -0.187 -5.880 0.529 1.00 3.76 O ATOM 408 NE2 GLN A 26 -1.365 -4.998 -1.134 1.00 3.09 N ATOM 0 H GLN A 26 -0.753 -0.826 1.596 1.00 0.31 H new ATOM 0 HA GLN A 26 -1.561 -2.890 3.409 1.00 0.37 H new ATOM 0 HB2 GLN A 26 -2.726 -2.484 1.353 1.00 0.48 H new ATOM 0 HB3 GLN A 26 -1.259 -2.674 0.414 1.00 0.48 H new ATOM 0 HG2 GLN A 26 -1.977 -5.010 2.126 1.00 0.61 H new ATOM 0 HG3 GLN A 26 -3.101 -4.662 0.827 1.00 0.61 H new ATOM 0 HE21 GLN A 26 -2.152 -4.419 -1.426 1.00 3.09 H new ATOM 0 HE22 GLN A 26 -0.762 -5.431 -1.834 1.00 3.09 H new ATOM 417 N LEU A 27 1.372 -3.238 1.953 1.00 0.28 N ATOM 418 CA LEU A 27 2.588 -4.024 2.034 1.00 0.32 C ATOM 419 C LEU A 27 3.291 -3.757 3.359 1.00 0.32 C ATOM 420 O LEU A 27 4.086 -4.576 3.797 1.00 0.42 O ATOM 421 CB LEU A 27 3.491 -3.683 0.840 1.00 0.36 C ATOM 422 CG LEU A 27 3.357 -4.736 -0.275 1.00 0.56 C ATOM 423 CD1 LEU A 27 3.378 -4.088 -1.661 1.00 1.27 C ATOM 424 CD2 LEU A 27 4.502 -5.748 -0.179 1.00 0.95 C ATOM 0 H LEU A 27 1.411 -2.472 1.281 1.00 0.28 H new ATOM 0 HA LEU A 27 2.349 -5.087 1.993 1.00 0.32 H new ATOM 0 HB2 LEU A 27 3.227 -2.700 0.450 1.00 0.36 H new ATOM 0 HB3 LEU A 27 4.529 -3.627 1.169 1.00 0.36 H new ATOM 0 HG LEU A 27 2.400 -5.240 -0.141 1.00 0.56 H new ATOM 0 HD11 LEU A 27 3.281 -4.860 -2.425 1.00 1.27 H new ATOM 0 HD12 LEU A 27 2.548 -3.386 -1.747 1.00 1.27 H new ATOM 0 HD13 LEU A 27 4.319 -3.556 -1.800 1.00 1.27 H new ATOM 0 HD21 LEU A 27 4.400 -6.489 -0.971 1.00 0.95 H new ATOM 0 HD22 LEU A 27 5.455 -5.230 -0.287 1.00 0.95 H new ATOM 0 HD23 LEU A 27 4.467 -6.246 0.790 1.00 0.95 H new ATOM 436 N ALA A 28 3.013 -2.625 4.002 1.00 0.24 N ATOM 437 CA ALA A 28 3.702 -2.175 5.195 1.00 0.28 C ATOM 438 C ALA A 28 3.006 -2.790 6.394 1.00 0.28 C ATOM 439 O ALA A 28 3.637 -3.420 7.235 1.00 0.29 O ATOM 440 CB ALA A 28 3.687 -0.646 5.274 1.00 0.32 C ATOM 0 H ALA A 28 2.282 -1.983 3.694 1.00 0.24 H new ATOM 0 HA ALA A 28 4.746 -2.488 5.174 1.00 0.28 H new ATOM 0 HB1 ALA A 28 4.208 -0.323 6.175 1.00 0.32 H new ATOM 0 HB2 ALA A 28 4.186 -0.231 4.398 1.00 0.32 H new ATOM 0 HB3 ALA A 28 2.656 -0.293 5.305 1.00 0.32 H new ATOM 446 N GLN A 29 1.684 -2.662 6.445 1.00 0.30 N ATOM 447 CA GLN A 29 0.878 -3.306 7.459 1.00 0.35 C ATOM 448 C GLN A 29 1.039 -4.818 7.343 1.00 0.30 C ATOM 449 O GLN A 29 1.115 -5.505 8.350 1.00 0.32 O ATOM 450 CB GLN A 29 -0.587 -2.865 7.330 1.00 0.45 C ATOM 451 CG GLN A 29 -1.572 -3.622 8.236 1.00 0.61 C ATOM 452 CD GLN A 29 -1.325 -3.453 9.737 1.00 1.99 C ATOM 453 OE1 GLN A 29 -0.222 -3.180 10.193 1.00 3.50 O ATOM 454 NE2 GLN A 29 -2.360 -3.627 10.548 1.00 2.53 N ATOM 0 H GLN A 29 1.147 -2.106 5.780 1.00 0.30 H new ATOM 0 HA GLN A 29 1.214 -3.007 8.452 1.00 0.35 H new ATOM 0 HB2 GLN A 29 -0.652 -1.801 7.556 1.00 0.45 H new ATOM 0 HB3 GLN A 29 -0.899 -2.990 6.293 1.00 0.45 H new ATOM 0 HG2 GLN A 29 -2.584 -3.286 8.009 1.00 0.61 H new ATOM 0 HG3 GLN A 29 -1.526 -4.683 7.992 1.00 0.61 H new ATOM 0 HE21 GLN A 29 -3.277 -3.854 10.163 1.00 2.53 H new ATOM 0 HE22 GLN A 29 -2.239 -3.533 11.556 1.00 2.53 H new ATOM 463 N GLN A 30 1.121 -5.360 6.133 1.00 0.29 N ATOM 464 CA GLN A 30 1.215 -6.796 5.925 1.00 0.32 C ATOM 465 C GLN A 30 2.668 -7.255 5.956 1.00 0.32 C ATOM 466 O GLN A 30 2.937 -8.446 5.907 1.00 0.50 O ATOM 467 CB GLN A 30 0.539 -7.178 4.605 1.00 0.44 C ATOM 468 CG GLN A 30 0.003 -8.615 4.599 1.00 0.53 C ATOM 469 CD GLN A 30 -1.326 -8.707 5.344 1.00 1.83 C ATOM 470 OE1 GLN A 30 -1.389 -8.531 6.555 1.00 3.36 O ATOM 471 NE2 GLN A 30 -2.417 -8.970 4.634 1.00 2.45 N ATOM 0 H GLN A 30 1.124 -4.815 5.271 1.00 0.29 H new ATOM 0 HA GLN A 30 0.695 -7.304 6.737 1.00 0.32 H new ATOM 0 HB2 GLN A 30 -0.283 -6.489 4.412 1.00 0.44 H new ATOM 0 HB3 GLN A 30 1.253 -7.059 3.790 1.00 0.44 H new ATOM 0 HG2 GLN A 30 -0.128 -8.954 3.571 1.00 0.53 H new ATOM 0 HG3 GLN A 30 0.731 -9.280 5.063 1.00 0.53 H new ATOM 0 HE21 GLN A 30 -2.347 -9.114 3.627 1.00 2.45 H new ATOM 0 HE22 GLN A 30 -3.324 -9.028 5.096 1.00 2.45 H new ATOM 480 N ALA A 31 3.615 -6.329 6.065 1.00 0.24 N ATOM 481 CA ALA A 31 5.002 -6.642 6.330 1.00 0.28 C ATOM 482 C ALA A 31 5.183 -6.780 7.830 1.00 0.24 C ATOM 483 O ALA A 31 5.681 -7.791 8.293 1.00 0.26 O ATOM 484 CB ALA A 31 5.928 -5.551 5.790 1.00 0.34 C ATOM 0 H ALA A 31 3.432 -5.330 5.970 1.00 0.24 H new ATOM 0 HA ALA A 31 5.262 -7.574 5.828 1.00 0.28 H new ATOM 0 HB1 ALA A 31 6.964 -5.814 6.004 1.00 0.34 H new ATOM 0 HB2 ALA A 31 5.792 -5.459 4.712 1.00 0.34 H new ATOM 0 HB3 ALA A 31 5.689 -4.601 6.268 1.00 0.34 H new ATOM 490 N HIS A 32 4.811 -5.758 8.596 1.00 0.26 N ATOM 491 CA HIS A 32 5.099 -5.644 10.009 1.00 0.32 C ATOM 492 C HIS A 32 4.108 -6.474 10.793 1.00 0.28 C ATOM 493 O HIS A 32 4.505 -7.132 11.740 1.00 0.30 O ATOM 494 CB HIS A 32 5.067 -4.172 10.449 1.00 0.44 C ATOM 495 CG HIS A 32 6.292 -3.734 11.222 1.00 0.60 C ATOM 496 ND1 HIS A 32 6.322 -2.748 12.183 1.00 0.91 N ATOM 497 CD2 HIS A 32 7.569 -4.215 11.087 1.00 1.31 C ATOM 498 CE1 HIS A 32 7.592 -2.647 12.619 1.00 0.82 C ATOM 499 NE2 HIS A 32 8.384 -3.521 11.983 1.00 1.16 N ATOM 0 H HIS A 32 4.284 -4.964 8.231 1.00 0.26 H new ATOM 0 HA HIS A 32 6.102 -6.022 10.206 1.00 0.32 H new ATOM 0 HB2 HIS A 32 4.963 -3.542 9.566 1.00 0.44 H new ATOM 0 HB3 HIS A 32 4.183 -4.007 11.065 1.00 0.44 H new ATOM 0 HD2 HIS A 32 7.888 -4.992 10.408 1.00 1.31 H new ATOM 0 HE1 HIS A 32 7.927 -1.956 13.378 1.00 0.82 H new ATOM 0 HE2 HIS A 32 9.385 -3.653 12.126 1.00 1.16 H new ATOM 507 N SER A 33 2.838 -6.488 10.392 1.00 0.28 N ATOM 508 CA SER A 33 1.885 -7.432 10.963 1.00 0.34 C ATOM 509 C SER A 33 2.397 -8.843 10.707 1.00 0.29 C ATOM 510 O SER A 33 2.603 -9.616 11.640 1.00 0.33 O ATOM 511 CB SER A 33 0.471 -7.226 10.408 1.00 0.45 C ATOM 512 OG SER A 33 -0.460 -7.994 11.139 1.00 0.60 O ATOM 0 H SER A 33 2.451 -5.865 9.684 1.00 0.28 H new ATOM 0 HA SER A 33 1.806 -7.263 12.037 1.00 0.34 H new ATOM 0 HB2 SER A 33 0.203 -6.171 10.460 1.00 0.45 H new ATOM 0 HB3 SER A 33 0.441 -7.511 9.356 1.00 0.45 H new ATOM 0 HG SER A 33 -1.359 -7.852 10.775 1.00 0.60 H new ATOM 518 N ASN A 34 2.673 -9.168 9.442 1.00 0.29 N ATOM 519 CA ASN A 34 3.105 -10.520 9.103 1.00 0.32 C ATOM 520 C ASN A 34 4.429 -10.881 9.762 1.00 0.31 C ATOM 521 O ASN A 34 4.631 -12.025 10.127 1.00 0.43 O ATOM 522 CB ASN A 34 3.223 -10.723 7.597 1.00 0.41 C ATOM 523 CG ASN A 34 3.533 -12.178 7.277 1.00 0.82 C ATOM 524 OD1 ASN A 34 2.775 -13.068 7.639 1.00 1.08 O ATOM 525 ND2 ASN A 34 4.641 -12.447 6.598 1.00 1.55 N ATOM 0 H ASN A 34 2.606 -8.526 8.652 1.00 0.29 H new ATOM 0 HA ASN A 34 2.330 -11.182 9.488 1.00 0.32 H new ATOM 0 HB2 ASN A 34 2.293 -10.428 7.111 1.00 0.41 H new ATOM 0 HB3 ASN A 34 4.009 -10.082 7.198 1.00 0.41 H new ATOM 0 HD21 ASN A 34 4.876 -13.412 6.367 1.00 1.55 H new ATOM 0 HD22 ASN A 34 5.258 -11.688 6.307 1.00 1.55 H new ATOM 532 N ARG A 35 5.352 -9.939 9.917 1.00 0.28 N ATOM 533 CA ARG A 35 6.634 -10.167 10.540 1.00 0.35 C ATOM 534 C ARG A 35 6.427 -10.344 12.016 1.00 0.33 C ATOM 535 O ARG A 35 7.138 -11.126 12.599 1.00 0.39 O ATOM 536 CB ARG A 35 7.647 -9.029 10.335 1.00 0.46 C ATOM 537 CG ARG A 35 8.383 -9.058 8.988 1.00 1.51 C ATOM 538 CD ARG A 35 9.886 -8.834 9.198 1.00 1.99 C ATOM 539 NE ARG A 35 10.572 -10.065 9.624 1.00 2.94 N ATOM 540 CZ ARG A 35 11.037 -11.004 8.790 1.00 4.48 C ATOM 541 NH1 ARG A 35 10.851 -10.886 7.471 1.00 5.22 N ATOM 542 NH2 ARG A 35 11.685 -12.061 9.275 1.00 5.86 N ATOM 0 H ARG A 35 5.219 -8.977 9.604 1.00 0.28 H new ATOM 0 HA ARG A 35 7.051 -11.054 10.064 1.00 0.35 H new ATOM 0 HB2 ARG A 35 7.126 -8.076 10.428 1.00 0.46 H new ATOM 0 HB3 ARG A 35 8.384 -9.069 11.137 1.00 0.46 H new ATOM 0 HG2 ARG A 35 8.216 -10.016 8.495 1.00 1.51 H new ATOM 0 HG3 ARG A 35 7.982 -8.287 8.330 1.00 1.51 H new ATOM 0 HD2 ARG A 35 10.332 -8.473 8.271 1.00 1.99 H new ATOM 0 HD3 ARG A 35 10.036 -8.057 9.948 1.00 1.99 H new ATOM 0 HE ARG A 35 10.702 -10.213 10.625 1.00 2.94 H new ATOM 0 HH11 ARG A 35 10.353 -10.078 7.096 1.00 5.22 H new ATOM 0 HH12 ARG A 35 11.207 -11.604 6.840 1.00 5.22 H new ATOM 0 HH21 ARG A 35 11.827 -12.155 10.281 1.00 5.86 H new ATOM 0 HH22 ARG A 35 12.040 -12.777 8.641 1.00 5.86 H new ATOM 556 N LYS A 36 5.516 -9.629 12.659 1.00 0.36 N ATOM 557 CA LYS A 36 5.391 -9.753 14.101 1.00 0.43 C ATOM 558 C LYS A 36 4.770 -11.101 14.436 1.00 0.32 C ATOM 559 O LYS A 36 5.214 -11.804 15.335 1.00 0.35 O ATOM 560 CB LYS A 36 4.644 -8.570 14.707 1.00 0.60 C ATOM 561 CG LYS A 36 5.276 -8.163 16.045 1.00 0.77 C ATOM 562 CD LYS A 36 4.768 -6.805 16.543 1.00 1.47 C ATOM 563 CE LYS A 36 3.318 -6.891 17.022 1.00 2.12 C ATOM 564 NZ LYS A 36 2.871 -5.617 17.629 1.00 2.75 N ATOM 0 H LYS A 36 4.869 -8.974 12.219 1.00 0.36 H new ATOM 0 HA LYS A 36 6.380 -9.723 14.558 1.00 0.43 H new ATOM 0 HB2 LYS A 36 4.665 -7.727 14.017 1.00 0.60 H new ATOM 0 HB3 LYS A 36 3.597 -8.832 14.858 1.00 0.60 H new ATOM 0 HG2 LYS A 36 5.059 -8.925 16.793 1.00 0.77 H new ATOM 0 HG3 LYS A 36 6.360 -8.124 15.935 1.00 0.77 H new ATOM 0 HD2 LYS A 36 5.401 -6.455 17.358 1.00 1.47 H new ATOM 0 HD3 LYS A 36 4.845 -6.070 15.741 1.00 1.47 H new ATOM 0 HE2 LYS A 36 2.670 -7.142 16.182 1.00 2.12 H new ATOM 0 HE3 LYS A 36 3.221 -7.696 17.750 1.00 2.12 H new ATOM 0 HZ1 LYS A 36 1.884 -5.710 17.943 1.00 2.75 H new ATOM 0 HZ2 LYS A 36 3.474 -5.391 18.445 1.00 2.75 H new ATOM 0 HZ3 LYS A 36 2.940 -4.854 16.926 1.00 2.75 H new ATOM 578 N LEU A 37 3.738 -11.462 13.678 1.00 0.30 N ATOM 579 CA LEU A 37 3.011 -12.706 13.802 1.00 0.34 C ATOM 580 C LEU A 37 3.916 -13.880 13.446 1.00 0.28 C ATOM 581 O LEU A 37 3.995 -14.858 14.181 1.00 0.33 O ATOM 582 CB LEU A 37 1.782 -12.601 12.888 1.00 0.55 C ATOM 583 CG LEU A 37 1.037 -13.922 12.708 1.00 1.67 C ATOM 584 CD1 LEU A 37 0.566 -14.508 14.042 1.00 2.58 C ATOM 585 CD2 LEU A 37 -0.178 -13.694 11.805 1.00 2.44 C ATOM 0 H LEU A 37 3.377 -10.866 12.933 1.00 0.30 H new ATOM 0 HA LEU A 37 2.680 -12.883 14.825 1.00 0.34 H new ATOM 0 HB2 LEU A 37 1.096 -11.860 13.299 1.00 0.55 H new ATOM 0 HB3 LEU A 37 2.097 -12.235 11.911 1.00 0.55 H new ATOM 0 HG LEU A 37 1.729 -14.634 12.258 1.00 1.67 H new ATOM 0 HD11 LEU A 37 0.042 -15.447 13.862 1.00 2.58 H new ATOM 0 HD12 LEU A 37 1.428 -14.691 14.684 1.00 2.58 H new ATOM 0 HD13 LEU A 37 -0.107 -13.804 14.531 1.00 2.58 H new ATOM 0 HD21 LEU A 37 -0.714 -14.634 11.673 1.00 2.44 H new ATOM 0 HD22 LEU A 37 -0.840 -12.960 12.264 1.00 2.44 H new ATOM 0 HD23 LEU A 37 0.154 -13.326 10.834 1.00 2.44 H new ATOM 597 N MET A 38 4.612 -13.780 12.320 1.00 0.24 N ATOM 598 CA MET A 38 5.491 -14.830 11.832 1.00 0.33 C ATOM 599 C MET A 38 6.643 -14.993 12.799 1.00 0.39 C ATOM 600 O MET A 38 7.060 -16.104 13.112 1.00 0.52 O ATOM 601 CB MET A 38 6.011 -14.517 10.434 1.00 0.41 C ATOM 602 CG MET A 38 6.864 -15.675 9.904 1.00 0.62 C ATOM 603 SD MET A 38 6.417 -16.250 8.246 1.00 2.45 S ATOM 604 CE MET A 38 7.301 -17.830 8.268 1.00 2.94 C ATOM 0 H MET A 38 4.580 -12.959 11.716 1.00 0.24 H new ATOM 0 HA MET A 38 4.926 -15.760 11.767 1.00 0.33 H new ATOM 0 HB2 MET A 38 5.173 -14.337 9.760 1.00 0.41 H new ATOM 0 HB3 MET A 38 6.604 -13.602 10.457 1.00 0.41 H new ATOM 0 HG2 MET A 38 7.909 -15.364 9.896 1.00 0.62 H new ATOM 0 HG3 MET A 38 6.786 -16.513 10.597 1.00 0.62 H new ATOM 0 HE1 MET A 38 7.149 -18.345 7.320 1.00 2.94 H new ATOM 0 HE2 MET A 38 8.366 -17.649 8.416 1.00 2.94 H new ATOM 0 HE3 MET A 38 6.922 -18.448 9.082 1.00 2.94 H new ATOM 614 N GLU A 39 7.154 -13.864 13.277 1.00 0.36 N ATOM 615 CA GLU A 39 8.272 -13.888 14.214 1.00 0.49 C ATOM 616 C GLU A 39 7.841 -14.465 15.565 1.00 0.48 C ATOM 617 O GLU A 39 8.689 -14.884 16.348 1.00 0.65 O ATOM 618 CB GLU A 39 8.873 -12.487 14.289 1.00 0.66 C ATOM 619 CG GLU A 39 10.212 -12.348 15.010 1.00 1.11 C ATOM 620 CD GLU A 39 10.919 -11.077 14.512 1.00 2.38 C ATOM 621 OE1 GLU A 39 11.321 -11.066 13.320 1.00 3.75 O ATOM 622 OE2 GLU A 39 11.022 -10.123 15.313 1.00 2.82 O ATOM 0 H GLU A 39 6.818 -12.932 13.036 1.00 0.36 H new ATOM 0 HA GLU A 39 9.058 -14.558 13.866 1.00 0.49 H new ATOM 0 HB2 GLU A 39 8.995 -12.115 13.272 1.00 0.66 H new ATOM 0 HB3 GLU A 39 8.153 -11.835 14.782 1.00 0.66 H new ATOM 0 HG2 GLU A 39 10.056 -12.294 16.087 1.00 1.11 H new ATOM 0 HG3 GLU A 39 10.834 -13.223 14.821 1.00 1.11 H new ATOM 629 N ILE A 40 6.530 -14.546 15.829 1.00 0.41 N ATOM 630 CA ILE A 40 6.025 -15.204 17.028 1.00 0.54 C ATOM 631 C ILE A 40 5.899 -16.708 16.803 1.00 0.67 C ATOM 632 O ILE A 40 6.289 -17.498 17.661 1.00 0.80 O ATOM 633 CB ILE A 40 4.715 -14.548 17.518 1.00 0.66 C ATOM 634 CG1 ILE A 40 4.932 -14.028 18.949 1.00 0.81 C ATOM 635 CG2 ILE A 40 3.450 -15.423 17.469 1.00 0.83 C ATOM 636 CD1 ILE A 40 5.156 -15.147 19.976 1.00 0.93 C ATOM 0 H ILE A 40 5.804 -14.162 15.224 1.00 0.41 H new ATOM 0 HA ILE A 40 6.746 -15.069 17.834 1.00 0.54 H new ATOM 0 HB ILE A 40 4.511 -13.747 16.807 1.00 0.66 H new ATOM 0 HG12 ILE A 40 5.792 -13.359 18.958 1.00 0.81 H new ATOM 0 HG13 ILE A 40 4.066 -13.438 19.249 1.00 0.81 H new ATOM 0 HG21 ILE A 40 2.598 -14.852 17.838 1.00 0.83 H new ATOM 0 HG22 ILE A 40 3.262 -15.733 16.441 1.00 0.83 H new ATOM 0 HG23 ILE A 40 3.593 -16.305 18.093 1.00 0.83 H new ATOM 0 HD11 ILE A 40 5.302 -14.710 20.964 1.00 0.93 H new ATOM 0 HD12 ILE A 40 4.286 -15.803 19.995 1.00 0.93 H new ATOM 0 HD13 ILE A 40 6.039 -15.723 19.700 1.00 0.93 H new ATOM 648 N ILE A 41 5.335 -17.123 15.668 1.00 0.71 N ATOM 649 CA ILE A 41 5.081 -18.530 15.369 1.00 1.01 C ATOM 650 C ILE A 41 6.352 -19.188 14.801 1.00 1.15 C ATOM 651 O ILE A 41 6.317 -19.916 13.814 1.00 1.44 O ATOM 652 CB ILE A 41 3.830 -18.629 14.465 1.00 1.11 C ATOM 653 CG1 ILE A 41 3.248 -20.050 14.413 1.00 1.52 C ATOM 654 CG2 ILE A 41 4.075 -18.114 13.045 1.00 1.59 C ATOM 655 CD1 ILE A 41 2.164 -20.240 15.475 1.00 2.32 C ATOM 0 H ILE A 41 5.040 -16.487 14.927 1.00 0.71 H new ATOM 0 HA ILE A 41 4.852 -19.098 16.270 1.00 1.01 H new ATOM 0 HB ILE A 41 3.095 -17.976 14.935 1.00 1.11 H new ATOM 0 HG12 ILE A 41 2.830 -20.239 13.424 1.00 1.52 H new ATOM 0 HG13 ILE A 41 4.044 -20.778 14.567 1.00 1.52 H new ATOM 0 HG21 ILE A 41 3.160 -18.210 12.460 1.00 1.59 H new ATOM 0 HG22 ILE A 41 4.372 -17.066 13.084 1.00 1.59 H new ATOM 0 HG23 ILE A 41 4.867 -18.699 12.578 1.00 1.59 H new ATOM 0 HD11 ILE A 41 1.770 -21.254 15.415 1.00 2.32 H new ATOM 0 HD12 ILE A 41 2.591 -20.074 16.464 1.00 2.32 H new ATOM 0 HD13 ILE A 41 1.358 -19.527 15.304 1.00 2.32 H new HETATM 667 N NH2 A 42 7.499 -18.967 15.441 0.00 1.07 N TER 670 NH2 A 42