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 Set 1.1: A 34 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Set 1.2: A 38 MET CE :methyl 180:sc= 0 (180deg=0) 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 79:sc= 0.77 USER MOD Single : A 13 HIS : no HD1:sc= -0.063 X(o=-0.063,f=0) USER MOD Single : A 21 MET CE :methyl 168:sc= -2.26 (180deg=-3.1) USER MOD Single : A 26 GLN : amide:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.576 K(o=-0.58,f=-4.1!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.262 X(o=-0.26,f=-0.15) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -19.103 18.914 -25.937 0.00 8.99 N ATOM 2 CA SER A 1 -20.079 17.965 -26.496 0.00 8.83 C ATOM 3 C SER A 1 -19.680 16.535 -26.184 0.00 7.73 C ATOM 4 O SER A 1 -20.463 15.811 -25.583 0.00 7.68 O ATOM 5 CB SER A 1 -20.258 18.190 -27.992 0.00 10.25 C ATOM 6 OG SER A 1 -20.515 19.566 -28.178 0.00 11.31 O ATOM 0 H1 SER A 1 -19.396 19.886 -26.162 0.00 8.99 H new ATOM 0 H2 SER A 1 -19.057 18.797 -24.905 0.00 8.99 H new ATOM 0 H3 SER A 1 -18.166 18.731 -26.348 0.00 8.99 H new ATOM 0 HA SER A 1 -21.044 18.144 -26.023 0.00 8.83 H new ATOM 0 HB2 SER A 1 -19.363 17.888 -28.536 0.00 10.25 H new ATOM 0 HB3 SER A 1 -21.082 17.589 -28.376 0.00 10.25 H new ATOM 0 HG SER A 1 -20.635 19.750 -29.133 0.00 11.31 H new ATOM 14 N GLU A 2 -18.459 16.135 -26.540 0.00 7.28 N ATOM 15 CA GLU A 2 -17.938 14.859 -26.080 0.00 6.58 C ATOM 16 C GLU A 2 -17.446 15.053 -24.650 0.00 5.10 C ATOM 17 O GLU A 2 -17.289 16.189 -24.195 0.00 4.68 O ATOM 18 CB GLU A 2 -16.767 14.449 -26.977 0.00 7.52 C ATOM 19 CG GLU A 2 -17.248 14.130 -28.396 0.00 8.99 C ATOM 20 CD GLU A 2 -16.081 14.187 -29.377 0.00 10.47 C ATOM 21 OE1 GLU A 2 -15.790 15.318 -29.827 0.00 11.14 O ATOM 22 OE2 GLU A 2 -15.494 13.116 -29.642 0.00 11.31 O ATOM 0 H GLU A 2 -17.826 16.669 -27.135 0.00 7.28 H new ATOM 0 HA GLU A 2 -18.704 14.084 -26.117 0.00 6.58 H new ATOM 0 HB2 GLU A 2 -16.031 15.253 -27.011 0.00 7.52 H new ATOM 0 HB3 GLU A 2 -16.268 13.577 -26.554 0.00 7.52 H new ATOM 0 HG2 GLU A 2 -17.703 13.140 -28.419 0.00 8.99 H new ATOM 0 HG3 GLU A 2 -18.018 14.841 -28.695 0.00 8.99 H new ATOM 29 N GLU A 3 -17.190 13.947 -23.955 0.00 4.89 N ATOM 30 CA GLU A 3 -16.739 13.960 -22.577 0.00 4.15 C ATOM 31 C GLU A 3 -15.449 13.141 -22.532 0.00 3.73 C ATOM 32 O GLU A 3 -15.491 11.922 -22.382 0.00 3.67 O ATOM 33 CB GLU A 3 -17.855 13.421 -21.669 0.00 5.23 C ATOM 34 CG GLU A 3 -17.680 13.927 -20.235 0.00 5.25 C ATOM 35 CD GLU A 3 -18.808 13.420 -19.333 0.00 6.57 C ATOM 36 OE1 GLU A 3 -18.640 12.320 -18.764 0.00 7.52 O ATOM 37 OE2 GLU A 3 -19.821 14.146 -19.225 0.00 7.08 O ATOM 0 H GLU A 3 -17.293 13.009 -24.343 0.00 4.89 H new ATOM 0 HA GLU A 3 -16.522 14.962 -22.208 0.00 4.15 H new ATOM 0 HB2 GLU A 3 -18.826 13.733 -22.054 0.00 5.23 H new ATOM 0 HB3 GLU A 3 -17.844 12.331 -21.679 0.00 5.23 H new ATOM 0 HG2 GLU A 3 -16.719 13.595 -19.843 0.00 5.25 H new ATOM 0 HG3 GLU A 3 -17.667 15.017 -20.229 0.00 5.25 H new ATOM 44 N PRO A 4 -14.290 13.774 -22.757 0.00 3.55 N ATOM 45 CA PRO A 4 -13.023 13.071 -22.734 0.00 3.24 C ATOM 46 C PRO A 4 -12.706 12.690 -21.288 0.00 2.74 C ATOM 47 O PRO A 4 -13.221 13.315 -20.360 0.00 2.64 O ATOM 48 CB PRO A 4 -12.007 14.054 -23.319 0.00 3.34 C ATOM 49 CG PRO A 4 -12.592 15.418 -22.957 0.00 3.48 C ATOM 50 CD PRO A 4 -14.103 15.189 -23.025 0.00 3.74 C ATOM 0 HA PRO A 4 -13.020 12.146 -23.311 0.00 3.24 H new ATOM 0 HB2 PRO A 4 -11.016 13.913 -22.887 0.00 3.34 H new ATOM 0 HB3 PRO A 4 -11.905 13.933 -24.397 0.00 3.34 H new ATOM 0 HG2 PRO A 4 -12.279 15.738 -21.963 0.00 3.48 H new ATOM 0 HG3 PRO A 4 -12.271 16.190 -23.656 0.00 3.48 H new ATOM 0 HD2 PRO A 4 -14.627 15.801 -22.290 0.00 3.74 H new ATOM 0 HD3 PRO A 4 -14.498 15.459 -24.004 0.00 3.74 H new ATOM 58 N PRO A 5 -11.846 11.687 -21.072 0.00 2.51 N ATOM 59 CA PRO A 5 -11.529 11.166 -19.752 0.00 2.11 C ATOM 60 C PRO A 5 -10.524 12.055 -19.025 0.00 1.79 C ATOM 61 O PRO A 5 -9.455 11.603 -18.632 0.00 1.64 O ATOM 62 CB PRO A 5 -10.998 9.754 -20.035 0.00 2.24 C ATOM 63 CG PRO A 5 -10.301 9.914 -21.384 0.00 2.59 C ATOM 64 CD PRO A 5 -11.235 10.876 -22.112 0.00 2.79 C ATOM 0 HA PRO A 5 -12.387 11.143 -19.080 0.00 2.11 H new ATOM 0 HB2 PRO A 5 -10.307 9.420 -19.261 0.00 2.24 H new ATOM 0 HB3 PRO A 5 -11.804 9.021 -20.081 0.00 2.24 H new ATOM 0 HG2 PRO A 5 -9.296 10.323 -21.278 0.00 2.59 H new ATOM 0 HG3 PRO A 5 -10.205 8.963 -21.909 0.00 2.59 H new ATOM 0 HD2 PRO A 5 -10.685 11.496 -22.821 0.00 2.79 H new ATOM 0 HD3 PRO A 5 -11.990 10.334 -22.681 0.00 2.79 H new ATOM 72 N ILE A 6 -10.865 13.323 -18.796 1.00 1.81 N ATOM 73 CA ILE A 6 -9.909 14.286 -18.289 1.00 1.78 C ATOM 74 C ILE A 6 -9.699 14.071 -16.804 1.00 1.35 C ATOM 75 O ILE A 6 -8.575 14.023 -16.320 1.00 1.24 O ATOM 76 CB ILE A 6 -10.338 15.708 -18.708 1.00 2.25 C ATOM 77 CG1 ILE A 6 -9.142 16.658 -18.910 1.00 2.55 C ATOM 78 CG2 ILE A 6 -11.425 16.329 -17.819 1.00 2.34 C ATOM 79 CD1 ILE A 6 -8.487 17.188 -17.632 1.00 2.41 C ATOM 0 H ILE A 6 -11.799 13.700 -18.956 1.00 1.81 H new ATOM 0 HA ILE A 6 -8.923 14.144 -18.731 1.00 1.78 H new ATOM 0 HB ILE A 6 -10.807 15.573 -19.683 1.00 2.25 H new ATOM 0 HG12 ILE A 6 -8.384 16.137 -19.495 1.00 2.55 H new ATOM 0 HG13 ILE A 6 -9.475 17.509 -19.505 1.00 2.55 H new ATOM 0 HG21 ILE A 6 -11.667 17.327 -18.184 1.00 2.34 H new ATOM 0 HG22 ILE A 6 -12.319 15.706 -17.848 1.00 2.34 H new ATOM 0 HG23 ILE A 6 -11.062 16.396 -16.793 1.00 2.34 H new ATOM 0 HD11 ILE A 6 -7.658 17.846 -17.894 1.00 2.41 H new ATOM 0 HD12 ILE A 6 -9.222 17.744 -17.050 1.00 2.41 H new ATOM 0 HD13 ILE A 6 -8.114 16.352 -17.041 1.00 2.41 H new ATOM 91 N SER A 7 -10.788 13.872 -16.072 1.00 1.29 N ATOM 92 CA SER A 7 -10.727 13.589 -14.663 1.00 1.28 C ATOM 93 C SER A 7 -10.082 12.246 -14.368 1.00 1.01 C ATOM 94 O SER A 7 -9.481 12.055 -13.313 1.00 1.31 O ATOM 95 CB SER A 7 -12.144 13.702 -14.115 1.00 1.63 C ATOM 96 OG SER A 7 -12.526 15.060 -14.040 1.00 2.11 O ATOM 0 H SER A 7 -11.735 13.905 -16.449 1.00 1.29 H new ATOM 0 HA SER A 7 -10.082 14.311 -14.162 1.00 1.28 H new ATOM 0 HB2 SER A 7 -12.836 13.156 -14.757 1.00 1.63 H new ATOM 0 HB3 SER A 7 -12.198 13.245 -13.127 1.00 1.63 H new ATOM 0 HG SER A 7 -13.439 15.124 -13.689 1.00 2.11 H new ATOM 102 N LEU A 8 -10.176 11.323 -15.313 1.00 0.90 N ATOM 103 CA LEU A 8 -9.567 10.020 -15.158 1.00 0.99 C ATOM 104 C LEU A 8 -8.059 10.140 -15.366 1.00 0.86 C ATOM 105 O LEU A 8 -7.274 9.662 -14.553 1.00 0.99 O ATOM 106 CB LEU A 8 -10.203 9.058 -16.166 1.00 1.31 C ATOM 107 CG LEU A 8 -9.707 7.612 -16.036 1.00 1.46 C ATOM 108 CD1 LEU A 8 -10.343 6.919 -14.828 1.00 2.02 C ATOM 109 CD2 LEU A 8 -10.076 6.842 -17.306 1.00 2.36 C ATOM 0 H LEU A 8 -10.670 11.457 -16.195 1.00 0.90 H new ATOM 0 HA LEU A 8 -9.735 9.629 -14.155 1.00 0.99 H new ATOM 0 HB2 LEU A 8 -11.285 9.074 -16.038 1.00 1.31 H new ATOM 0 HB3 LEU A 8 -9.996 9.414 -17.175 1.00 1.31 H new ATOM 0 HG LEU A 8 -8.626 7.627 -15.897 1.00 1.46 H new ATOM 0 HD11 LEU A 8 -9.974 5.896 -14.760 1.00 2.02 H new ATOM 0 HD12 LEU A 8 -10.082 7.460 -13.919 1.00 2.02 H new ATOM 0 HD13 LEU A 8 -11.427 6.907 -14.944 1.00 2.02 H new ATOM 0 HD21 LEU A 8 -9.727 5.813 -17.222 1.00 2.36 H new ATOM 0 HD22 LEU A 8 -11.158 6.849 -17.434 1.00 2.36 H new ATOM 0 HD23 LEU A 8 -9.606 7.315 -18.168 1.00 2.36 H new ATOM 121 N ASP A 9 -7.647 10.801 -16.444 1.00 0.91 N ATOM 122 CA ASP A 9 -6.243 10.979 -16.790 1.00 1.08 C ATOM 123 C ASP A 9 -5.512 11.740 -15.685 1.00 0.75 C ATOM 124 O ASP A 9 -4.421 11.358 -15.268 1.00 0.75 O ATOM 125 CB ASP A 9 -6.143 11.704 -18.132 1.00 1.52 C ATOM 126 CG ASP A 9 -4.689 11.805 -18.582 1.00 1.98 C ATOM 127 OD1 ASP A 9 -4.043 10.736 -18.640 1.00 3.19 O ATOM 128 OD2 ASP A 9 -4.257 12.940 -18.878 1.00 2.29 O ATOM 0 H ASP A 9 -8.288 11.233 -17.109 1.00 0.91 H new ATOM 0 HA ASP A 9 -5.762 10.005 -16.885 1.00 1.08 H new ATOM 0 HB2 ASP A 9 -6.725 11.171 -18.883 1.00 1.52 H new ATOM 0 HB3 ASP A 9 -6.572 12.702 -18.045 1.00 1.52 H new ATOM 133 N LEU A 10 -6.144 12.780 -15.135 1.00 0.64 N ATOM 134 CA LEU A 10 -5.605 13.494 -13.983 1.00 0.70 C ATOM 135 C LEU A 10 -5.480 12.557 -12.783 1.00 0.63 C ATOM 136 O LEU A 10 -4.493 12.623 -12.048 1.00 0.94 O ATOM 137 CB LEU A 10 -6.455 14.733 -13.651 1.00 0.88 C ATOM 138 CG LEU A 10 -5.686 16.021 -13.976 1.00 1.74 C ATOM 139 CD1 LEU A 10 -6.645 17.213 -14.014 1.00 2.38 C ATOM 140 CD2 LEU A 10 -4.607 16.287 -12.922 1.00 2.37 C ATOM 0 H LEU A 10 -7.034 13.145 -15.474 1.00 0.64 H new ATOM 0 HA LEU A 10 -4.605 13.848 -14.235 1.00 0.70 H new ATOM 0 HB2 LEU A 10 -7.385 14.705 -14.219 1.00 0.88 H new ATOM 0 HB3 LEU A 10 -6.726 14.722 -12.595 1.00 0.88 H new ATOM 0 HG LEU A 10 -5.215 15.895 -14.951 1.00 1.74 H new ATOM 0 HD11 LEU A 10 -6.088 18.121 -14.245 1.00 2.38 H new ATOM 0 HD12 LEU A 10 -7.402 17.047 -14.780 1.00 2.38 H new ATOM 0 HD13 LEU A 10 -7.129 17.322 -13.043 1.00 2.38 H new ATOM 0 HD21 LEU A 10 -4.074 17.204 -13.171 1.00 2.37 H new ATOM 0 HD22 LEU A 10 -5.073 16.393 -11.943 1.00 2.37 H new ATOM 0 HD23 LEU A 10 -3.905 15.453 -12.901 1.00 2.37 H new ATOM 152 N THR A 11 -6.451 11.660 -12.582 1.00 0.46 N ATOM 153 CA THR A 11 -6.313 10.630 -11.561 1.00 0.60 C ATOM 154 C THR A 11 -5.078 9.761 -11.834 1.00 0.60 C ATOM 155 O THR A 11 -4.433 9.313 -10.893 1.00 0.69 O ATOM 156 CB THR A 11 -7.605 9.821 -11.394 1.00 0.74 C ATOM 157 OG1 THR A 11 -8.621 10.680 -10.926 1.00 0.82 O ATOM 158 CG2 THR A 11 -7.477 8.682 -10.380 1.00 1.26 C ATOM 0 H THR A 11 -7.326 11.630 -13.106 1.00 0.46 H new ATOM 0 HA THR A 11 -6.147 11.114 -10.598 1.00 0.60 H new ATOM 0 HB THR A 11 -7.832 9.389 -12.369 1.00 0.74 H new ATOM 0 HG1 THR A 11 -8.970 11.211 -11.672 1.00 0.82 H new ATOM 0 HG21 THR A 11 -8.425 8.150 -10.309 1.00 1.26 H new ATOM 0 HG22 THR A 11 -6.697 7.993 -10.704 1.00 1.26 H new ATOM 0 HG23 THR A 11 -7.217 9.091 -9.404 1.00 1.26 H new HETATM 166 N DPN A 12 -4.701 9.564 -13.099 1.00 0.55 N HETATM 167 CA DPN A 12 -3.418 9.006 -13.520 1.00 0.61 C HETATM 168 C DPN A 12 -2.256 9.497 -12.648 1.00 0.59 C HETATM 169 O DPN A 12 -1.431 8.703 -12.198 1.00 0.65 O HETATM 170 CB DPN A 12 -3.491 7.478 -13.524 1.00 0.70 C HETATM 171 CG DPN A 12 -4.650 6.883 -14.290 1.00 0.67 C HETATM 172 CD1 DPN A 12 -4.650 6.910 -15.696 1.00 1.67 C HETATM 173 CD2 DPN A 12 -5.709 6.266 -13.599 1.00 1.96 C HETATM 174 CE1 DPN A 12 -5.694 6.297 -16.408 1.00 1.74 C HETATM 175 CE2 DPN A 12 -6.752 5.652 -14.311 1.00 2.12 C HETATM 176 CZ DPN A 12 -6.738 5.657 -15.717 1.00 1.18 C HETATM 0 HZ DPN A 12 -7.537 5.165 -16.272 1.00 1.18 H new HETATM 0 HE2 DPN A 12 -7.571 5.172 -13.775 1.00 2.12 H new HETATM 0 HE1 DPN A 12 -5.695 6.317 -17.498 1.00 1.74 H new HETATM 0 HD2 DPN A 12 -5.720 6.265 -12.509 1.00 1.96 H new HETATM 0 HD1 DPN A 12 -3.841 7.406 -16.232 1.00 1.67 H new HETATM 0 HB3 DPN A 12 -2.563 7.089 -13.943 1.00 0.70 H new HETATM 0 HB2 DPN A 12 -3.544 7.132 -12.492 1.00 0.70 H new HETATM 0 HA DPN A 12 -3.219 9.358 -14.532 1.00 0.61 H new HETATM 0 H2 DPN A 12 -5.554 9.315 -13.599 1.00 0.55 H new ATOM 186 N HIS A 13 -2.174 10.802 -12.386 1.00 0.55 N ATOM 187 CA HIS A 13 -1.115 11.324 -11.534 1.00 0.54 C ATOM 188 C HIS A 13 -1.302 10.846 -10.095 1.00 0.45 C ATOM 189 O HIS A 13 -0.391 10.273 -9.498 1.00 0.39 O ATOM 190 CB HIS A 13 -1.055 12.854 -11.636 1.00 0.62 C ATOM 191 CG HIS A 13 0.150 13.478 -10.971 1.00 1.22 C ATOM 192 ND1 HIS A 13 0.204 14.747 -10.435 1.00 2.83 N ATOM 193 CD2 HIS A 13 1.398 12.926 -10.845 1.00 1.57 C ATOM 194 CE1 HIS A 13 1.458 14.948 -9.996 1.00 2.89 C ATOM 195 NE2 HIS A 13 2.222 13.868 -10.227 1.00 1.99 N ATOM 0 H HIS A 13 -2.819 11.504 -12.747 1.00 0.55 H new ATOM 0 HA HIS A 13 -0.155 10.938 -11.878 1.00 0.54 H new ATOM 0 HB2 HIS A 13 -1.060 13.136 -12.689 1.00 0.62 H new ATOM 0 HB3 HIS A 13 -1.958 13.271 -11.190 1.00 0.62 H new ATOM 0 HD2 HIS A 13 1.692 11.938 -11.167 1.00 1.57 H new ATOM 0 HE1 HIS A 13 1.804 15.855 -9.522 1.00 2.89 H new ATOM 0 HE2 HIS A 13 3.209 13.758 -9.996 1.00 1.99 H new ATOM 203 N LEU A 14 -2.493 11.056 -9.531 1.00 0.49 N ATOM 204 CA LEU A 14 -2.759 10.750 -8.129 1.00 0.47 C ATOM 205 C LEU A 14 -2.870 9.254 -7.868 1.00 0.44 C ATOM 206 O LEU A 14 -2.989 8.865 -6.713 1.00 0.44 O ATOM 207 CB LEU A 14 -3.971 11.531 -7.589 1.00 0.68 C ATOM 208 CG LEU A 14 -5.356 10.926 -7.890 1.00 1.50 C ATOM 209 CD1 LEU A 14 -5.840 9.905 -6.849 1.00 2.45 C ATOM 210 CD2 LEU A 14 -6.397 12.046 -7.951 1.00 2.31 C ATOM 0 H LEU A 14 -3.294 11.441 -10.032 1.00 0.49 H new ATOM 0 HA LEU A 14 -1.890 11.091 -7.567 1.00 0.47 H new ATOM 0 HB2 LEU A 14 -3.865 11.625 -6.508 1.00 0.68 H new ATOM 0 HB3 LEU A 14 -3.940 12.540 -8.001 1.00 0.68 H new ATOM 0 HG LEU A 14 -5.246 10.402 -8.839 1.00 1.50 H new ATOM 0 HD11 LEU A 14 -6.822 9.529 -7.137 1.00 2.45 H new ATOM 0 HD12 LEU A 14 -5.135 9.076 -6.797 1.00 2.45 H new ATOM 0 HD13 LEU A 14 -5.908 10.385 -5.873 1.00 2.45 H new ATOM 0 HD21 LEU A 14 -7.378 11.620 -8.164 1.00 2.31 H new ATOM 0 HD22 LEU A 14 -6.428 12.567 -6.994 1.00 2.31 H new ATOM 0 HD23 LEU A 14 -6.128 12.750 -8.739 1.00 2.31 H new HETATM 222 N AIB A 15 -2.782 8.395 -8.890 1.00 0.46 N HETATM 223 CA AIB A 15 -2.609 6.960 -8.718 1.00 0.49 C HETATM 224 C AIB A 15 -1.336 6.714 -7.907 1.00 0.43 C HETATM 225 O AIB A 15 -1.267 5.785 -7.107 1.00 0.44 O HETATM 226 CB1 AIB A 15 -2.482 6.264 -10.074 1.00 0.58 C HETATM 227 CB2 AIB A 15 -3.869 6.372 -8.065 1.00 0.55 C HETATM 0 H AIB A 15 -2.830 8.686 -9.866 1.00 0.46 H new HETATM 0 HB11 AIB A 15 -2.353 5.192 -9.922 1.00 0.58 H new HETATM 0 HB12 AIB A 15 -3.384 6.442 -10.660 1.00 0.58 H new HETATM 0 HB13 AIB A 15 -1.618 6.661 -10.607 1.00 0.58 H new HETATM 0 HB21 AIB A 15 -3.743 5.297 -7.934 1.00 0.55 H new HETATM 0 HB22 AIB A 15 -4.027 6.840 -7.093 1.00 0.55 H new HETATM 0 HB23 AIB A 15 -4.732 6.562 -8.703 1.00 0.55 H new ATOM 235 N ARG A 16 -0.321 7.573 -8.057 1.00 0.42 N ATOM 236 CA ARG A 16 0.871 7.450 -7.229 1.00 0.43 C ATOM 237 C ARG A 16 0.636 7.826 -5.761 1.00 0.44 C ATOM 238 O ARG A 16 1.571 7.851 -4.971 1.00 0.68 O ATOM 239 CB ARG A 16 2.067 8.172 -7.865 1.00 0.50 C ATOM 240 CG ARG A 16 2.984 7.153 -8.551 1.00 0.67 C ATOM 241 CD ARG A 16 2.227 6.274 -9.555 1.00 0.66 C ATOM 242 NE ARG A 16 3.144 5.415 -10.310 1.00 0.98 N ATOM 243 CZ ARG A 16 2.854 4.865 -11.494 1.00 1.38 C ATOM 244 NH1 ARG A 16 1.599 4.895 -11.949 1.00 2.08 N ATOM 245 NH2 ARG A 16 3.809 4.298 -12.230 1.00 1.67 N ATOM 0 H ARG A 16 -0.304 8.341 -8.728 1.00 0.42 H new ATOM 0 HA ARG A 16 1.126 6.391 -7.195 1.00 0.43 H new ATOM 0 HB2 ARG A 16 1.716 8.906 -8.591 1.00 0.50 H new ATOM 0 HB3 ARG A 16 2.622 8.718 -7.102 1.00 0.50 H new ATOM 0 HG2 ARG A 16 3.788 7.679 -9.066 1.00 0.67 H new ATOM 0 HG3 ARG A 16 3.450 6.520 -7.796 1.00 0.67 H new ATOM 0 HD2 ARG A 16 1.501 5.657 -9.026 1.00 0.66 H new ATOM 0 HD3 ARG A 16 1.667 6.906 -10.244 1.00 0.66 H new ATOM 0 HE ARG A 16 4.061 5.225 -9.907 1.00 0.98 H new ATOM 0 HH11 ARG A 16 0.866 5.336 -11.394 1.00 2.08 H new ATOM 0 HH12 ARG A 16 1.374 4.477 -12.852 1.00 2.08 H new ATOM 0 HH21 ARG A 16 4.771 4.281 -11.892 1.00 1.67 H new ATOM 0 HH22 ARG A 16 3.578 3.881 -13.132 1.00 1.67 H new ATOM 259 N GLU A 17 -0.618 8.033 -5.380 1.00 0.34 N ATOM 260 CA GLU A 17 -1.115 8.237 -4.039 1.00 0.38 C ATOM 261 C GLU A 17 -2.060 7.075 -3.716 1.00 0.40 C ATOM 262 O GLU A 17 -1.792 6.210 -2.891 1.00 0.41 O ATOM 263 CB GLU A 17 -1.772 9.617 -3.983 1.00 0.50 C ATOM 264 CG GLU A 17 -1.090 10.548 -2.978 1.00 0.58 C ATOM 265 CD GLU A 17 -1.514 11.998 -3.218 1.00 1.53 C ATOM 266 OE1 GLU A 17 -1.060 12.563 -4.239 1.00 2.71 O ATOM 267 OE2 GLU A 17 -2.295 12.517 -2.392 1.00 2.20 O ATOM 0 H GLU A 17 -1.372 8.064 -6.066 1.00 0.34 H new ATOM 0 HA GLU A 17 -0.332 8.234 -3.280 1.00 0.38 H new ATOM 0 HB2 GLU A 17 -1.742 10.071 -4.973 1.00 0.50 H new ATOM 0 HB3 GLU A 17 -2.823 9.505 -3.716 1.00 0.50 H new ATOM 0 HG2 GLU A 17 -1.351 10.250 -1.962 1.00 0.58 H new ATOM 0 HG3 GLU A 17 -0.007 10.460 -3.068 1.00 0.58 H new ATOM 274 N VAL A 18 -3.159 6.960 -4.441 1.00 0.46 N ATOM 275 CA VAL A 18 -4.224 6.042 -4.034 1.00 0.53 C ATOM 276 C VAL A 18 -3.885 4.592 -4.386 1.00 0.51 C ATOM 277 O VAL A 18 -4.583 3.681 -3.955 1.00 0.58 O ATOM 278 CB VAL A 18 -5.579 6.481 -4.643 1.00 0.64 C ATOM 279 CG1 VAL A 18 -6.206 5.531 -5.680 1.00 0.70 C ATOM 280 CG2 VAL A 18 -6.609 6.638 -3.528 1.00 0.75 C ATOM 0 H VAL A 18 -3.342 7.478 -5.300 1.00 0.46 H new ATOM 0 HA VAL A 18 -4.314 6.087 -2.949 1.00 0.53 H new ATOM 0 HB VAL A 18 -5.338 7.407 -5.166 1.00 0.64 H new ATOM 0 HG11 VAL A 18 -7.150 5.948 -6.031 1.00 0.70 H new ATOM 0 HG12 VAL A 18 -5.525 5.412 -6.523 1.00 0.70 H new ATOM 0 HG13 VAL A 18 -6.387 4.559 -5.221 1.00 0.70 H new ATOM 0 HG21 VAL A 18 -7.563 6.947 -3.955 1.00 0.75 H new ATOM 0 HG22 VAL A 18 -6.734 5.686 -3.011 1.00 0.75 H new ATOM 0 HG23 VAL A 18 -6.267 7.393 -2.820 1.00 0.75 H new ATOM 290 N LEU A 19 -2.808 4.364 -5.139 1.00 0.44 N ATOM 291 CA LEU A 19 -2.324 3.052 -5.499 1.00 0.46 C ATOM 292 C LEU A 19 -0.935 2.834 -4.936 1.00 0.39 C ATOM 293 O LEU A 19 -0.680 1.760 -4.420 1.00 0.39 O ATOM 294 CB LEU A 19 -2.385 2.873 -7.015 1.00 0.54 C ATOM 295 CG LEU A 19 -2.302 1.398 -7.429 1.00 0.64 C ATOM 296 CD1 LEU A 19 -3.174 1.175 -8.666 1.00 0.76 C ATOM 297 CD2 LEU A 19 -0.866 0.978 -7.763 1.00 0.72 C ATOM 0 H LEU A 19 -2.238 5.118 -5.522 1.00 0.44 H new ATOM 0 HA LEU A 19 -2.964 2.287 -5.060 1.00 0.46 H new ATOM 0 HB2 LEU A 19 -3.313 3.303 -7.393 1.00 0.54 H new ATOM 0 HB3 LEU A 19 -1.567 3.425 -7.477 1.00 0.54 H new ATOM 0 HG LEU A 19 -2.649 0.797 -6.589 1.00 0.64 H new ATOM 0 HD11 LEU A 19 -3.120 0.128 -8.966 1.00 0.76 H new ATOM 0 HD12 LEU A 19 -4.207 1.433 -8.434 1.00 0.76 H new ATOM 0 HD13 LEU A 19 -2.817 1.805 -9.481 1.00 0.76 H new ATOM 0 HD21 LEU A 19 -0.852 -0.073 -8.051 1.00 0.72 H new ATOM 0 HD22 LEU A 19 -0.492 1.585 -8.587 1.00 0.72 H new ATOM 0 HD23 LEU A 19 -0.232 1.123 -6.888 1.00 0.72 H new ATOM 309 N GLU A 20 -0.036 3.813 -4.999 1.00 0.36 N ATOM 310 CA GLU A 20 1.300 3.645 -4.452 1.00 0.34 C ATOM 311 C GLU A 20 1.245 3.711 -2.930 1.00 0.28 C ATOM 312 O GLU A 20 1.810 2.856 -2.260 1.00 0.32 O ATOM 313 CB GLU A 20 2.248 4.710 -5.014 1.00 0.41 C ATOM 314 CG GLU A 20 3.631 4.172 -5.399 1.00 0.66 C ATOM 315 CD GLU A 20 3.587 3.542 -6.801 1.00 2.46 C ATOM 316 OE1 GLU A 20 2.956 2.469 -6.913 1.00 3.83 O ATOM 317 OE2 GLU A 20 4.132 4.155 -7.754 1.00 3.38 O ATOM 0 H GLU A 20 -0.211 4.725 -5.422 1.00 0.36 H new ATOM 0 HA GLU A 20 1.685 2.668 -4.744 1.00 0.34 H new ATOM 0 HB2 GLU A 20 1.789 5.164 -5.892 1.00 0.41 H new ATOM 0 HB3 GLU A 20 2.370 5.500 -4.273 1.00 0.41 H new ATOM 0 HG2 GLU A 20 4.362 4.981 -5.379 1.00 0.66 H new ATOM 0 HG3 GLU A 20 3.956 3.430 -4.670 1.00 0.66 H new ATOM 324 N MET A 21 0.561 4.710 -2.366 1.00 0.28 N ATOM 325 CA MET A 21 0.437 4.858 -0.928 1.00 0.32 C ATOM 326 C MET A 21 -0.480 3.775 -0.401 1.00 0.30 C ATOM 327 O MET A 21 -0.161 3.166 0.607 1.00 0.29 O ATOM 328 CB MET A 21 -0.097 6.243 -0.529 1.00 0.45 C ATOM 329 CG MET A 21 0.898 6.983 0.362 1.00 0.68 C ATOM 330 SD MET A 21 2.469 7.370 -0.465 1.00 2.84 S ATOM 331 CE MET A 21 1.852 8.055 -2.031 1.00 3.15 C ATOM 0 H MET A 21 0.081 5.434 -2.900 1.00 0.28 H new ATOM 0 HA MET A 21 1.430 4.762 -0.489 1.00 0.32 H new ATOM 0 HB2 MET A 21 -0.294 6.831 -1.425 1.00 0.45 H new ATOM 0 HB3 MET A 21 -1.046 6.132 -0.005 1.00 0.45 H new ATOM 0 HG2 MET A 21 0.442 7.910 0.709 1.00 0.68 H new ATOM 0 HG3 MET A 21 1.102 6.378 1.245 1.00 0.68 H new ATOM 0 HE1 MET A 21 2.671 8.536 -2.565 1.00 3.15 H new ATOM 0 HE2 MET A 21 1.442 7.252 -2.643 1.00 3.15 H new ATOM 0 HE3 MET A 21 1.073 8.789 -1.825 1.00 3.15 H new ATOM 341 N ALA A 22 -1.612 3.513 -1.058 1.00 0.34 N ATOM 342 CA ALA A 22 -2.467 2.425 -0.588 1.00 0.39 C ATOM 343 C ALA A 22 -1.730 1.084 -0.634 1.00 0.34 C ATOM 344 O ALA A 22 -1.782 0.302 0.314 1.00 0.34 O ATOM 345 CB ALA A 22 -3.757 2.350 -1.401 1.00 0.49 C ATOM 0 H ALA A 22 -1.946 4.015 -1.881 1.00 0.34 H new ATOM 0 HA ALA A 22 -2.727 2.637 0.449 1.00 0.39 H new ATOM 0 HB1 ALA A 22 -4.374 1.532 -1.030 1.00 0.49 H new ATOM 0 HB2 ALA A 22 -4.303 3.289 -1.305 1.00 0.49 H new ATOM 0 HB3 ALA A 22 -3.516 2.176 -2.450 1.00 0.49 H new ATOM 351 N ARG A 23 -1.058 0.779 -1.747 1.00 0.33 N ATOM 352 CA ARG A 23 -0.402 -0.512 -1.896 1.00 0.35 C ATOM 353 C ARG A 23 0.766 -0.636 -0.935 1.00 0.29 C ATOM 354 O ARG A 23 1.010 -1.726 -0.438 1.00 0.32 O ATOM 355 CB ARG A 23 0.039 -0.765 -3.341 1.00 0.44 C ATOM 356 CG ARG A 23 0.729 -2.124 -3.473 1.00 1.27 C ATOM 357 CD ARG A 23 0.756 -2.594 -4.933 1.00 1.44 C ATOM 358 NE ARG A 23 -0.231 -3.660 -5.173 1.00 2.02 N ATOM 359 CZ ARG A 23 -0.053 -4.958 -4.886 1.00 2.96 C ATOM 360 NH1 ARG A 23 1.102 -5.379 -4.368 1.00 3.63 N ATOM 361 NH2 ARG A 23 -1.032 -5.835 -5.110 1.00 4.25 N ATOM 0 H ARG A 23 -0.957 1.404 -2.547 1.00 0.33 H new ATOM 0 HA ARG A 23 -1.132 -1.282 -1.646 1.00 0.35 H new ATOM 0 HB2 ARG A 23 -0.827 -0.727 -4.001 1.00 0.44 H new ATOM 0 HB3 ARG A 23 0.719 0.025 -3.661 1.00 0.44 H new ATOM 0 HG2 ARG A 23 1.748 -2.056 -3.091 1.00 1.27 H new ATOM 0 HG3 ARG A 23 0.208 -2.860 -2.861 1.00 1.27 H new ATOM 0 HD2 ARG A 23 0.550 -1.751 -5.592 1.00 1.44 H new ATOM 0 HD3 ARG A 23 1.753 -2.957 -5.182 1.00 1.44 H new ATOM 0 HE ARG A 23 -1.121 -3.390 -5.591 1.00 2.02 H new ATOM 0 HH11 ARG A 23 1.853 -4.713 -4.189 1.00 3.63 H new ATOM 0 HH12 ARG A 23 1.234 -6.367 -4.151 1.00 3.63 H new ATOM 0 HH21 ARG A 23 -1.920 -5.520 -5.501 1.00 4.25 H new ATOM 0 HH22 ARG A 23 -0.893 -6.821 -4.891 1.00 4.25 H new ATOM 375 N ALA A 24 1.501 0.446 -0.696 1.00 0.27 N ATOM 376 CA ALA A 24 2.629 0.474 0.211 1.00 0.31 C ATOM 377 C ALA A 24 2.156 0.267 1.636 1.00 0.30 C ATOM 378 O ALA A 24 2.697 -0.577 2.330 1.00 0.30 O ATOM 379 CB ALA A 24 3.381 1.798 0.101 1.00 0.39 C ATOM 0 H ALA A 24 1.319 1.346 -1.141 1.00 0.27 H new ATOM 0 HA ALA A 24 3.308 -0.333 -0.063 1.00 0.31 H new ATOM 0 HB1 ALA A 24 4.224 1.796 0.792 1.00 0.39 H new ATOM 0 HB2 ALA A 24 3.747 1.925 -0.918 1.00 0.39 H new ATOM 0 HB3 ALA A 24 2.710 2.620 0.351 1.00 0.39 H new ATOM 385 N GLU A 25 1.151 1.020 2.076 1.00 0.33 N ATOM 386 CA GLU A 25 0.571 0.920 3.405 1.00 0.40 C ATOM 387 C GLU A 25 0.056 -0.493 3.624 1.00 0.37 C ATOM 388 O GLU A 25 0.191 -1.032 4.711 1.00 0.42 O ATOM 389 CB GLU A 25 -0.545 1.952 3.592 1.00 0.49 C ATOM 390 CG GLU A 25 -1.002 2.003 5.055 1.00 0.67 C ATOM 391 CD GLU A 25 -2.165 2.978 5.242 1.00 1.56 C ATOM 392 OE1 GLU A 25 -1.880 4.171 5.484 1.00 2.73 O ATOM 393 OE2 GLU A 25 -3.322 2.511 5.144 1.00 2.40 O ATOM 0 H GLU A 25 0.708 1.735 1.499 1.00 0.33 H new ATOM 0 HA GLU A 25 1.338 1.135 4.149 1.00 0.40 H new ATOM 0 HB2 GLU A 25 -0.192 2.936 3.282 1.00 0.49 H new ATOM 0 HB3 GLU A 25 -1.390 1.700 2.951 1.00 0.49 H new ATOM 0 HG2 GLU A 25 -1.305 1.007 5.378 1.00 0.67 H new ATOM 0 HG3 GLU A 25 -0.167 2.304 5.688 1.00 0.67 H new ATOM 400 N GLN A 26 -0.502 -1.126 2.595 1.00 0.33 N ATOM 401 CA GLN A 26 -0.920 -2.506 2.684 1.00 0.36 C ATOM 402 C GLN A 26 0.281 -3.434 2.755 1.00 0.29 C ATOM 403 O GLN A 26 0.283 -4.353 3.567 1.00 0.32 O ATOM 404 CB GLN A 26 -1.880 -2.861 1.544 1.00 0.45 C ATOM 405 CG GLN A 26 -2.241 -4.355 1.553 1.00 0.60 C ATOM 406 CD GLN A 26 -3.501 -4.680 0.754 1.00 1.57 C ATOM 407 OE1 GLN A 26 -4.244 -5.591 1.097 1.00 2.68 O ATOM 408 NE2 GLN A 26 -3.772 -3.965 -0.331 1.00 2.83 N ATOM 0 H GLN A 26 -0.672 -0.694 1.687 1.00 0.33 H new ATOM 0 HA GLN A 26 -1.474 -2.644 3.612 1.00 0.36 H new ATOM 0 HB2 GLN A 26 -2.789 -2.266 1.634 1.00 0.45 H new ATOM 0 HB3 GLN A 26 -1.423 -2.602 0.589 1.00 0.45 H new ATOM 0 HG2 GLN A 26 -1.405 -4.925 1.147 1.00 0.60 H new ATOM 0 HG3 GLN A 26 -2.379 -4.681 2.584 1.00 0.60 H new ATOM 0 HE21 GLN A 26 -3.149 -3.207 -0.611 1.00 2.83 H new ATOM 0 HE22 GLN A 26 -4.603 -4.173 -0.884 1.00 2.83 H new ATOM 417 N LEU A 27 1.319 -3.215 1.948 1.00 0.26 N ATOM 418 CA LEU A 27 2.483 -4.083 2.020 1.00 0.28 C ATOM 419 C LEU A 27 3.169 -3.901 3.370 1.00 0.26 C ATOM 420 O LEU A 27 3.802 -4.823 3.863 1.00 0.31 O ATOM 421 CB LEU A 27 3.469 -3.811 0.869 1.00 0.36 C ATOM 422 CG LEU A 27 3.559 -5.015 -0.081 1.00 0.50 C ATOM 423 CD1 LEU A 27 2.391 -5.009 -1.070 1.00 0.85 C ATOM 424 CD2 LEU A 27 4.875 -4.989 -0.861 1.00 0.86 C ATOM 0 H LEU A 27 1.375 -2.466 1.258 1.00 0.26 H new ATOM 0 HA LEU A 27 2.148 -5.115 1.918 1.00 0.28 H new ATOM 0 HB2 LEU A 27 3.150 -2.929 0.314 1.00 0.36 H new ATOM 0 HB3 LEU A 27 4.456 -3.591 1.276 1.00 0.36 H new ATOM 0 HG LEU A 27 3.516 -5.921 0.524 1.00 0.50 H new ATOM 0 HD11 LEU A 27 2.472 -5.869 -1.734 1.00 0.85 H new ATOM 0 HD12 LEU A 27 1.450 -5.061 -0.522 1.00 0.85 H new ATOM 0 HD13 LEU A 27 2.418 -4.092 -1.659 1.00 0.85 H new ATOM 0 HD21 LEU A 27 4.920 -5.850 -1.528 1.00 0.86 H new ATOM 0 HD22 LEU A 27 4.932 -4.072 -1.447 1.00 0.86 H new ATOM 0 HD23 LEU A 27 5.712 -5.027 -0.164 1.00 0.86 H new ATOM 436 N ALA A 28 3.064 -2.716 3.967 1.00 0.30 N ATOM 437 CA ALA A 28 3.823 -2.326 5.140 1.00 0.37 C ATOM 438 C ALA A 28 3.122 -2.874 6.369 1.00 0.35 C ATOM 439 O ALA A 28 3.741 -3.487 7.233 1.00 0.35 O ATOM 440 CB ALA A 28 3.931 -0.801 5.208 1.00 0.47 C ATOM 0 H ALA A 28 2.432 -1.987 3.636 1.00 0.30 H new ATOM 0 HA ALA A 28 4.834 -2.731 5.089 1.00 0.37 H new ATOM 0 HB1 ALA A 28 4.502 -0.516 6.091 1.00 0.47 H new ATOM 0 HB2 ALA A 28 4.435 -0.432 4.315 1.00 0.47 H new ATOM 0 HB3 ALA A 28 2.932 -0.368 5.266 1.00 0.47 H new ATOM 446 N GLN A 29 1.808 -2.692 6.427 1.00 0.37 N ATOM 447 CA GLN A 29 0.971 -3.260 7.456 1.00 0.40 C ATOM 448 C GLN A 29 1.093 -4.774 7.389 1.00 0.32 C ATOM 449 O GLN A 29 1.226 -5.417 8.420 1.00 0.35 O ATOM 450 CB GLN A 29 -0.468 -2.757 7.301 1.00 0.51 C ATOM 451 CG GLN A 29 -1.373 -3.143 8.484 1.00 0.68 C ATOM 452 CD GLN A 29 -2.074 -4.493 8.329 1.00 1.90 C ATOM 453 OE1 GLN A 29 -1.736 -5.311 7.483 1.00 3.63 O ATOM 454 NE2 GLN A 29 -3.085 -4.749 9.149 1.00 2.25 N ATOM 0 H GLN A 29 1.294 -2.135 5.745 1.00 0.37 H new ATOM 0 HA GLN A 29 1.293 -2.943 8.448 1.00 0.40 H new ATOM 0 HB2 GLN A 29 -0.458 -1.672 7.198 1.00 0.51 H new ATOM 0 HB3 GLN A 29 -0.891 -3.161 6.381 1.00 0.51 H new ATOM 0 HG2 GLN A 29 -0.773 -3.161 9.394 1.00 0.68 H new ATOM 0 HG3 GLN A 29 -2.128 -2.368 8.616 1.00 0.68 H new ATOM 0 HE21 GLN A 29 -3.359 -4.061 9.851 1.00 2.25 H new ATOM 0 HE22 GLN A 29 -3.588 -5.633 9.078 1.00 2.25 H new ATOM 463 N GLN A 30 1.113 -5.349 6.187 1.00 0.27 N ATOM 464 CA GLN A 30 1.170 -6.787 6.022 1.00 0.28 C ATOM 465 C GLN A 30 2.585 -7.289 6.270 1.00 0.30 C ATOM 466 O GLN A 30 2.775 -8.443 6.607 1.00 0.65 O ATOM 467 CB GLN A 30 0.629 -7.188 4.645 1.00 0.49 C ATOM 468 CG GLN A 30 0.316 -8.688 4.555 1.00 0.71 C ATOM 469 CD GLN A 30 -0.286 -9.049 3.198 1.00 1.95 C ATOM 470 OE1 GLN A 30 0.298 -8.778 2.156 1.00 3.38 O ATOM 471 NE2 GLN A 30 -1.455 -9.676 3.178 1.00 2.32 N ATOM 0 H GLN A 30 1.090 -4.828 5.310 1.00 0.27 H new ATOM 0 HA GLN A 30 0.529 -7.265 6.763 1.00 0.28 H new ATOM 0 HB2 GLN A 30 -0.275 -6.617 4.432 1.00 0.49 H new ATOM 0 HB3 GLN A 30 1.359 -6.925 3.880 1.00 0.49 H new ATOM 0 HG2 GLN A 30 1.229 -9.262 4.715 1.00 0.71 H new ATOM 0 HG3 GLN A 30 -0.378 -8.965 5.348 1.00 0.71 H new ATOM 0 HE21 GLN A 30 -1.931 -9.896 4.053 1.00 2.32 H new ATOM 0 HE22 GLN A 30 -1.878 -9.938 2.288 1.00 2.32 H new ATOM 480 N ALA A 31 3.586 -6.430 6.154 1.00 0.22 N ATOM 481 CA ALA A 31 4.980 -6.762 6.373 1.00 0.28 C ATOM 482 C ALA A 31 5.244 -6.852 7.865 1.00 0.27 C ATOM 483 O ALA A 31 5.806 -7.829 8.336 1.00 0.31 O ATOM 484 CB ALA A 31 5.888 -5.702 5.747 1.00 0.35 C ATOM 0 H ALA A 31 3.443 -5.453 5.897 1.00 0.22 H new ATOM 0 HA ALA A 31 5.196 -7.721 5.903 1.00 0.28 H new ATOM 0 HB1 ALA A 31 6.931 -5.967 5.921 1.00 0.35 H new ATOM 0 HB2 ALA A 31 5.701 -5.650 4.674 1.00 0.35 H new ATOM 0 HB3 ALA A 31 5.680 -4.732 6.199 1.00 0.35 H new ATOM 490 N HIS A 32 4.874 -5.822 8.619 1.00 0.30 N ATOM 491 CA HIS A 32 5.167 -5.729 10.028 1.00 0.35 C ATOM 492 C HIS A 32 4.201 -6.625 10.769 1.00 0.33 C ATOM 493 O HIS A 32 4.606 -7.295 11.705 1.00 0.34 O ATOM 494 CB HIS A 32 5.049 -4.281 10.523 1.00 0.45 C ATOM 495 CG HIS A 32 6.185 -3.853 11.424 1.00 0.60 C ATOM 496 ND1 HIS A 32 6.568 -2.552 11.667 1.00 0.81 N ATOM 497 CD2 HIS A 32 7.022 -4.669 12.143 1.00 0.99 C ATOM 498 CE1 HIS A 32 7.621 -2.589 12.502 1.00 0.85 C ATOM 499 NE2 HIS A 32 7.934 -3.855 12.817 1.00 0.98 N ATOM 0 H HIS A 32 4.356 -5.022 8.255 1.00 0.30 H new ATOM 0 HA HIS A 32 6.193 -6.048 10.211 1.00 0.35 H new ATOM 0 HB2 HIS A 32 5.009 -3.614 9.662 1.00 0.45 H new ATOM 0 HB3 HIS A 32 4.108 -4.165 11.060 1.00 0.45 H new ATOM 0 HD2 HIS A 32 6.982 -5.748 12.181 1.00 0.99 H new ATOM 0 HE1 HIS A 32 8.144 -1.718 12.869 1.00 0.85 H new ATOM 0 HE2 HIS A 32 8.690 -4.162 13.429 1.00 0.98 H new ATOM 507 N SER A 33 2.937 -6.652 10.345 1.00 0.35 N ATOM 508 CA SER A 33 1.957 -7.575 10.896 1.00 0.41 C ATOM 509 C SER A 33 2.425 -9.000 10.645 1.00 0.35 C ATOM 510 O SER A 33 2.578 -9.770 11.589 1.00 0.35 O ATOM 511 CB SER A 33 0.549 -7.323 10.338 1.00 0.52 C ATOM 512 OG SER A 33 -0.408 -8.103 11.025 1.00 0.69 O ATOM 0 H SER A 33 2.571 -6.039 9.617 1.00 0.35 H new ATOM 0 HA SER A 33 1.881 -7.411 11.971 1.00 0.41 H new ATOM 0 HB2 SER A 33 0.299 -6.266 10.432 1.00 0.52 H new ATOM 0 HB3 SER A 33 0.525 -7.563 9.275 1.00 0.52 H new ATOM 0 HG SER A 33 -1.299 -7.927 10.656 1.00 0.69 H new ATOM 518 N ASN A 34 2.711 -9.347 9.388 1.00 0.36 N ATOM 519 CA ASN A 34 3.111 -10.722 9.084 1.00 0.37 C ATOM 520 C ASN A 34 4.416 -11.077 9.778 1.00 0.33 C ATOM 521 O ASN A 34 4.587 -12.193 10.235 1.00 0.40 O ATOM 522 CB ASN A 34 3.223 -10.974 7.579 1.00 0.48 C ATOM 523 CG ASN A 34 3.497 -12.431 7.244 1.00 0.89 C ATOM 524 OD1 ASN A 34 3.017 -13.337 7.909 1.00 1.27 O ATOM 525 ND2 ASN A 34 4.240 -12.679 6.173 1.00 1.49 N ATOM 0 H ASN A 34 2.675 -8.717 8.587 1.00 0.36 H new ATOM 0 HA ASN A 34 2.322 -11.370 9.467 1.00 0.37 H new ATOM 0 HB2 ASN A 34 2.298 -10.662 7.093 1.00 0.48 H new ATOM 0 HB3 ASN A 34 4.022 -10.356 7.170 1.00 0.48 H new ATOM 0 HD21 ASN A 34 4.421 -13.642 5.890 1.00 1.49 H new ATOM 0 HD22 ASN A 34 4.630 -11.907 5.633 1.00 1.49 H new ATOM 532 N ARG A 35 5.358 -10.147 9.891 1.00 0.30 N ATOM 533 CA ARG A 35 6.612 -10.383 10.567 1.00 0.37 C ATOM 534 C ARG A 35 6.399 -10.485 12.055 1.00 0.35 C ATOM 535 O ARG A 35 7.166 -11.188 12.681 1.00 0.42 O ATOM 536 CB ARG A 35 7.666 -9.310 10.272 1.00 0.51 C ATOM 537 CG ARG A 35 8.318 -9.529 8.901 1.00 1.57 C ATOM 538 CD ARG A 35 9.437 -8.507 8.679 1.00 2.13 C ATOM 539 NE ARG A 35 10.613 -8.817 9.508 1.00 2.36 N ATOM 540 CZ ARG A 35 11.781 -8.166 9.470 1.00 2.80 C ATOM 541 NH1 ARG A 35 11.921 -7.089 8.695 1.00 3.12 N ATOM 542 NH2 ARG A 35 12.810 -8.597 10.203 1.00 3.73 N ATOM 0 H ARG A 35 5.265 -9.205 9.511 1.00 0.30 H new ATOM 0 HA ARG A 35 6.994 -11.327 10.179 1.00 0.37 H new ATOM 0 HB2 ARG A 35 7.202 -8.324 10.303 1.00 0.51 H new ATOM 0 HB3 ARG A 35 8.432 -9.327 11.048 1.00 0.51 H new ATOM 0 HG2 ARG A 35 8.721 -10.540 8.839 1.00 1.57 H new ATOM 0 HG3 ARG A 35 7.569 -9.436 8.115 1.00 1.57 H new ATOM 0 HD2 ARG A 35 9.722 -8.499 7.627 1.00 2.13 H new ATOM 0 HD3 ARG A 35 9.073 -7.508 8.918 1.00 2.13 H new ATOM 0 HE ARG A 35 10.531 -9.592 10.166 1.00 2.36 H new ATOM 0 HH11 ARG A 35 11.137 -6.761 8.131 1.00 3.12 H new ATOM 0 HH12 ARG A 35 12.812 -6.593 8.667 1.00 3.12 H new ATOM 0 HH21 ARG A 35 12.706 -9.423 10.792 1.00 3.73 H new ATOM 0 HH22 ARG A 35 13.700 -8.100 10.174 1.00 3.73 H new ATOM 556 N LYS A 36 5.417 -9.814 12.651 1.00 0.33 N ATOM 557 CA LYS A 36 5.201 -9.958 14.084 1.00 0.41 C ATOM 558 C LYS A 36 4.612 -11.335 14.370 1.00 0.32 C ATOM 559 O LYS A 36 5.055 -12.057 15.254 1.00 0.39 O ATOM 560 CB LYS A 36 4.341 -8.831 14.648 1.00 0.55 C ATOM 561 CG LYS A 36 4.884 -8.381 16.008 1.00 0.72 C ATOM 562 CD LYS A 36 3.951 -7.369 16.681 1.00 1.41 C ATOM 563 CE LYS A 36 4.755 -6.555 17.701 1.00 1.80 C ATOM 564 NZ LYS A 36 3.886 -5.735 18.571 1.00 2.50 N ATOM 0 H LYS A 36 4.774 -9.181 12.177 1.00 0.33 H new ATOM 0 HA LYS A 36 6.161 -9.880 14.595 1.00 0.41 H new ATOM 0 HB2 LYS A 36 4.332 -7.989 13.955 1.00 0.55 H new ATOM 0 HB3 LYS A 36 3.310 -9.168 14.753 1.00 0.55 H new ATOM 0 HG2 LYS A 36 5.009 -9.249 16.656 1.00 0.72 H new ATOM 0 HG3 LYS A 36 5.871 -7.936 15.877 1.00 0.72 H new ATOM 0 HD2 LYS A 36 3.510 -6.708 15.935 1.00 1.41 H new ATOM 0 HD3 LYS A 36 3.128 -7.885 17.175 1.00 1.41 H new ATOM 0 HE2 LYS A 36 5.348 -7.231 18.317 1.00 1.80 H new ATOM 0 HE3 LYS A 36 5.455 -5.906 17.175 1.00 1.80 H new ATOM 0 HZ1 LYS A 36 4.473 -5.202 19.244 1.00 2.50 H new ATOM 0 HZ2 LYS A 36 3.338 -5.071 17.988 1.00 2.50 H new ATOM 0 HZ3 LYS A 36 3.235 -6.354 19.094 1.00 2.50 H new ATOM 578 N LEU A 37 3.589 -11.706 13.606 1.00 0.27 N ATOM 579 CA LEU A 37 2.858 -12.949 13.799 1.00 0.33 C ATOM 580 C LEU A 37 3.769 -14.132 13.465 1.00 0.30 C ATOM 581 O LEU A 37 3.812 -15.132 14.176 1.00 0.39 O ATOM 582 CB LEU A 37 1.578 -12.898 12.942 1.00 0.46 C ATOM 583 CG LEU A 37 0.360 -13.534 13.628 1.00 1.42 C ATOM 584 CD1 LEU A 37 -0.918 -13.052 12.935 1.00 2.10 C ATOM 585 CD2 LEU A 37 0.403 -15.060 13.584 1.00 2.55 C ATOM 0 H LEU A 37 3.242 -11.145 12.828 1.00 0.27 H new ATOM 0 HA LEU A 37 2.552 -13.080 14.837 1.00 0.33 H new ATOM 0 HB2 LEU A 37 1.350 -11.859 12.704 1.00 0.46 H new ATOM 0 HB3 LEU A 37 1.762 -13.409 11.997 1.00 0.46 H new ATOM 0 HG LEU A 37 0.375 -13.229 14.674 1.00 1.42 H new ATOM 0 HD11 LEU A 37 -1.786 -13.501 13.419 1.00 2.10 H new ATOM 0 HD12 LEU A 37 -0.984 -11.966 13.007 1.00 2.10 H new ATOM 0 HD13 LEU A 37 -0.895 -13.345 11.885 1.00 2.10 H new ATOM 0 HD21 LEU A 37 -0.479 -15.463 14.082 1.00 2.55 H new ATOM 0 HD22 LEU A 37 0.419 -15.394 12.546 1.00 2.55 H new ATOM 0 HD23 LEU A 37 1.300 -15.414 14.093 1.00 2.55 H new ATOM 597 N MET A 38 4.540 -13.998 12.391 1.00 0.25 N ATOM 598 CA MET A 38 5.476 -15.012 11.941 1.00 0.36 C ATOM 599 C MET A 38 6.646 -15.084 12.900 1.00 0.43 C ATOM 600 O MET A 38 7.127 -16.172 13.200 1.00 0.53 O ATOM 601 CB MET A 38 5.967 -14.719 10.531 1.00 0.47 C ATOM 602 CG MET A 38 6.787 -15.893 9.976 1.00 0.74 C ATOM 603 SD MET A 38 6.109 -16.674 8.487 1.00 2.76 S ATOM 604 CE MET A 38 6.576 -15.440 7.249 1.00 3.24 C ATOM 0 H MET A 38 4.529 -13.166 11.801 1.00 0.25 H new ATOM 0 HA MET A 38 4.963 -15.973 11.922 1.00 0.36 H new ATOM 0 HB2 MET A 38 5.115 -14.526 9.879 1.00 0.47 H new ATOM 0 HB3 MET A 38 6.577 -13.815 10.535 1.00 0.47 H new ATOM 0 HG2 MET A 38 7.794 -15.539 9.755 1.00 0.74 H new ATOM 0 HG3 MET A 38 6.879 -16.651 10.754 1.00 0.74 H new ATOM 0 HE1 MET A 38 6.234 -15.763 6.266 1.00 3.24 H new ATOM 0 HE2 MET A 38 6.116 -14.484 7.497 1.00 3.24 H new ATOM 0 HE3 MET A 38 7.660 -15.329 7.237 1.00 3.24 H new ATOM 614 N GLU A 39 7.099 -13.928 13.390 1.00 0.42 N ATOM 615 CA GLU A 39 8.126 -13.925 14.433 1.00 0.58 C ATOM 616 C GLU A 39 7.655 -14.752 15.629 1.00 0.61 C ATOM 617 O GLU A 39 8.458 -15.446 16.252 1.00 0.79 O ATOM 618 CB GLU A 39 8.513 -12.487 14.800 1.00 0.71 C ATOM 619 CG GLU A 39 9.488 -12.339 15.977 1.00 1.08 C ATOM 620 CD GLU A 39 8.803 -11.795 17.237 1.00 2.65 C ATOM 621 OE1 GLU A 39 7.824 -12.425 17.690 1.00 3.95 O ATOM 622 OE2 GLU A 39 9.259 -10.734 17.720 1.00 3.29 O ATOM 0 H GLU A 39 6.782 -13.006 13.092 1.00 0.42 H new ATOM 0 HA GLU A 39 9.035 -14.398 14.062 1.00 0.58 H new ATOM 0 HB2 GLU A 39 8.956 -12.015 13.923 1.00 0.71 H new ATOM 0 HB3 GLU A 39 7.603 -11.934 15.034 1.00 0.71 H new ATOM 0 HG2 GLU A 39 9.935 -13.308 16.199 1.00 1.08 H new ATOM 0 HG3 GLU A 39 10.300 -11.671 15.691 1.00 1.08 H new ATOM 629 N ILE A 40 6.348 -14.744 15.909 1.00 0.52 N ATOM 630 CA ILE A 40 5.846 -15.472 17.067 1.00 0.61 C ATOM 631 C ILE A 40 5.923 -16.975 16.822 1.00 0.63 C ATOM 632 O ILE A 40 6.347 -17.732 17.694 1.00 0.74 O ATOM 633 CB ILE A 40 4.440 -14.987 17.475 1.00 0.65 C ATOM 634 CG1 ILE A 40 4.498 -14.492 18.931 1.00 0.82 C ATOM 635 CG2 ILE A 40 3.296 -16.008 17.322 1.00 0.67 C ATOM 636 CD1 ILE A 40 4.817 -15.602 19.944 1.00 0.96 C ATOM 0 H ILE A 40 5.639 -14.254 15.363 1.00 0.52 H new ATOM 0 HA ILE A 40 6.486 -15.259 17.923 1.00 0.61 H new ATOM 0 HB ILE A 40 4.190 -14.194 16.770 1.00 0.65 H new ATOM 0 HG12 ILE A 40 5.254 -13.710 19.011 1.00 0.82 H new ATOM 0 HG13 ILE A 40 3.541 -14.038 19.190 1.00 0.82 H new ATOM 0 HG21 ILE A 40 2.358 -15.553 17.639 1.00 0.67 H new ATOM 0 HG22 ILE A 40 3.217 -16.312 16.278 1.00 0.67 H new ATOM 0 HG23 ILE A 40 3.503 -16.882 17.940 1.00 0.67 H new ATOM 0 HD11 ILE A 40 4.842 -15.181 20.949 1.00 0.96 H new ATOM 0 HD12 ILE A 40 4.049 -16.373 19.893 1.00 0.96 H new ATOM 0 HD13 ILE A 40 5.787 -16.040 19.710 1.00 0.96 H new ATOM 648 N ILE A 41 5.498 -17.427 15.643 1.00 0.56 N ATOM 649 CA ILE A 41 5.490 -18.851 15.311 1.00 0.68 C ATOM 650 C ILE A 41 6.867 -19.275 14.776 1.00 0.81 C ATOM 651 O ILE A 41 6.983 -19.981 13.779 1.00 1.07 O ATOM 652 CB ILE A 41 4.290 -19.153 14.388 1.00 0.69 C ATOM 653 CG1 ILE A 41 3.994 -20.660 14.302 1.00 1.47 C ATOM 654 CG2 ILE A 41 4.453 -18.550 12.988 1.00 1.25 C ATOM 655 CD1 ILE A 41 2.599 -20.923 13.728 1.00 2.01 C ATOM 0 H ILE A 41 5.153 -16.823 14.897 1.00 0.56 H new ATOM 0 HA ILE A 41 5.337 -19.469 16.196 1.00 0.68 H new ATOM 0 HB ILE A 41 3.430 -18.667 14.850 1.00 0.69 H new ATOM 0 HG12 ILE A 41 4.744 -21.145 13.677 1.00 1.47 H new ATOM 0 HG13 ILE A 41 4.071 -21.105 15.294 1.00 1.47 H new ATOM 0 HG21 ILE A 41 3.580 -18.794 12.383 1.00 1.25 H new ATOM 0 HG22 ILE A 41 4.548 -17.467 13.067 1.00 1.25 H new ATOM 0 HG23 ILE A 41 5.347 -18.959 12.517 1.00 1.25 H new ATOM 0 HD11 ILE A 41 2.422 -21.997 13.681 1.00 2.01 H new ATOM 0 HD12 ILE A 41 1.849 -20.459 14.368 1.00 2.01 H new ATOM 0 HD13 ILE A 41 2.532 -20.500 12.726 1.00 2.01 H new HETATM 667 N NH2 A 42 7.937 -18.878 15.465 0.00 0.76 N TER 670 NH2 A 42