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 85:sc= 0.841 USER MOD Single : A 13 HIS : no HD1:sc= -0.0928 X(o=-0.093,f=-0.23) USER MOD Single : A 21 MET CE :methyl -163:sc= -0.93 (180deg=-1.34) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.0071) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.396 X(o=-0.4,f=-0.14) 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 -22.757 17.405 -21.847 0.00 7.92 N ATOM 2 CA SER A 1 -22.331 16.945 -23.175 0.00 7.62 C ATOM 3 C SER A 1 -21.272 15.872 -23.002 0.00 6.55 C ATOM 4 O SER A 1 -21.005 15.497 -21.866 0.00 6.48 O ATOM 5 CB SER A 1 -21.834 18.135 -23.989 0.00 8.38 C ATOM 6 OG SER A 1 -22.879 19.084 -23.996 0.00 9.52 O ATOM 0 H1 SER A 1 -23.484 18.142 -21.951 0.00 7.92 H new ATOM 0 H2 SER A 1 -23.150 16.604 -21.312 0.00 7.92 H new ATOM 0 H3 SER A 1 -21.940 17.795 -21.336 0.00 7.92 H new ATOM 0 HA SER A 1 -23.164 16.506 -23.725 0.00 7.62 H new ATOM 0 HB2 SER A 1 -20.931 18.556 -23.547 0.00 8.38 H new ATOM 0 HB3 SER A 1 -21.580 17.831 -25.004 0.00 8.38 H new ATOM 0 HG SER A 1 -22.602 19.872 -24.509 0.00 9.52 H new ATOM 14 N GLU A 2 -20.679 15.375 -24.085 0.00 6.26 N ATOM 15 CA GLU A 2 -19.569 14.445 -23.962 0.00 5.69 C ATOM 16 C GLU A 2 -18.300 15.257 -23.729 0.00 4.68 C ATOM 17 O GLU A 2 -18.210 16.409 -24.154 0.00 4.74 O ATOM 18 CB GLU A 2 -19.444 13.607 -25.237 0.00 6.68 C ATOM 19 CG GLU A 2 -20.677 12.716 -25.413 0.00 7.78 C ATOM 20 CD GLU A 2 -20.521 11.798 -26.624 0.00 9.08 C ATOM 21 OE1 GLU A 2 -20.562 12.336 -27.753 0.00 9.79 O ATOM 22 OE2 GLU A 2 -20.365 10.577 -26.403 0.00 9.79 O ATOM 0 H GLU A 2 -20.947 15.599 -25.043 0.00 6.26 H new ATOM 0 HA GLU A 2 -19.733 13.763 -23.128 0.00 5.69 H new ATOM 0 HB2 GLU A 2 -19.335 14.262 -26.101 0.00 6.68 H new ATOM 0 HB3 GLU A 2 -18.546 12.991 -25.188 0.00 6.68 H new ATOM 0 HG2 GLU A 2 -20.828 12.117 -24.515 0.00 7.78 H new ATOM 0 HG3 GLU A 2 -21.564 13.337 -25.535 0.00 7.78 H new ATOM 29 N GLU A 3 -17.331 14.664 -23.038 0.00 4.24 N ATOM 30 CA GLU A 3 -16.095 15.311 -22.649 0.00 3.61 C ATOM 31 C GLU A 3 -15.010 14.234 -22.589 0.00 3.24 C ATOM 32 O GLU A 3 -15.329 13.066 -22.360 0.00 3.15 O ATOM 33 CB GLU A 3 -16.319 16.018 -21.304 0.00 3.84 C ATOM 34 CG GLU A 3 -16.621 15.061 -20.138 0.00 4.63 C ATOM 35 CD GLU A 3 -17.354 15.770 -18.995 0.00 5.34 C ATOM 36 OE1 GLU A 3 -17.037 16.955 -18.746 0.00 5.61 O ATOM 37 OE2 GLU A 3 -18.230 15.118 -18.383 0.00 6.14 O ATOM 0 H GLU A 3 -17.391 13.694 -22.728 0.00 4.24 H new ATOM 0 HA GLU A 3 -15.775 16.072 -23.361 0.00 3.61 H new ATOM 0 HB2 GLU A 3 -15.432 16.603 -21.060 0.00 3.84 H new ATOM 0 HB3 GLU A 3 -17.146 16.721 -21.408 0.00 3.84 H new ATOM 0 HG2 GLU A 3 -17.227 14.230 -20.498 0.00 4.63 H new ATOM 0 HG3 GLU A 3 -15.689 14.638 -19.764 0.00 4.63 H new ATOM 44 N PRO A 4 -13.741 14.581 -22.836 0.00 3.18 N ATOM 45 CA PRO A 4 -12.649 13.628 -22.757 0.00 2.95 C ATOM 46 C PRO A 4 -12.412 13.247 -21.291 0.00 2.45 C ATOM 47 O PRO A 4 -12.898 13.935 -20.395 0.00 2.37 O ATOM 48 CB PRO A 4 -11.452 14.350 -23.383 0.00 3.19 C ATOM 49 CG PRO A 4 -11.736 15.822 -23.092 0.00 3.32 C ATOM 50 CD PRO A 4 -13.260 15.911 -23.160 0.00 3.43 C ATOM 0 HA PRO A 4 -12.844 12.693 -23.281 0.00 2.95 H new ATOM 0 HB2 PRO A 4 -10.510 14.027 -22.939 0.00 3.19 H new ATOM 0 HB3 PRO A 4 -11.382 14.158 -24.454 0.00 3.19 H new ATOM 0 HG2 PRO A 4 -11.360 16.117 -22.113 0.00 3.32 H new ATOM 0 HG3 PRO A 4 -11.263 16.475 -23.825 0.00 3.32 H new ATOM 0 HD2 PRO A 4 -13.642 16.649 -22.455 0.00 3.43 H new ATOM 0 HD3 PRO A 4 -13.591 16.217 -24.152 0.00 3.43 H new ATOM 58 N PRO A 5 -11.668 12.164 -21.023 0.00 2.23 N ATOM 59 CA PRO A 5 -11.481 11.625 -19.682 0.00 1.84 C ATOM 60 C PRO A 5 -10.476 12.430 -18.861 0.00 1.53 C ATOM 61 O PRO A 5 -9.439 11.914 -18.463 0.00 1.40 O ATOM 62 CB PRO A 5 -11.041 10.172 -19.918 0.00 2.00 C ATOM 63 CG PRO A 5 -10.277 10.254 -21.239 0.00 2.36 C ATOM 64 CD PRO A 5 -11.104 11.271 -22.023 0.00 2.54 C ATOM 0 HA PRO A 5 -12.391 11.679 -19.084 0.00 1.84 H new ATOM 0 HB2 PRO A 5 -10.410 9.805 -19.109 0.00 2.00 H new ATOM 0 HB3 PRO A 5 -11.895 9.498 -19.987 0.00 2.00 H new ATOM 0 HG2 PRO A 5 -9.249 10.588 -21.096 0.00 2.36 H new ATOM 0 HG3 PRO A 5 -10.231 9.289 -21.744 0.00 2.36 H new ATOM 0 HD2 PRO A 5 -10.484 11.818 -22.733 0.00 2.54 H new ATOM 0 HD3 PRO A 5 -11.889 10.779 -22.598 0.00 2.54 H new ATOM 72 N ILE A 6 -10.810 13.680 -18.537 1.00 1.53 N ATOM 73 CA ILE A 6 -9.886 14.619 -17.923 1.00 1.43 C ATOM 74 C ILE A 6 -9.796 14.379 -16.420 1.00 1.09 C ATOM 75 O ILE A 6 -8.764 14.519 -15.774 1.00 0.93 O ATOM 76 CB ILE A 6 -10.317 16.048 -18.318 1.00 1.88 C ATOM 77 CG1 ILE A 6 -9.128 16.997 -18.547 1.00 2.19 C ATOM 78 CG2 ILE A 6 -11.370 16.659 -17.381 1.00 2.00 C ATOM 79 CD1 ILE A 6 -8.190 17.170 -17.351 1.00 2.22 C ATOM 0 H ILE A 6 -11.740 14.067 -18.697 1.00 1.53 H new ATOM 0 HA ILE A 6 -8.869 14.474 -18.288 1.00 1.43 H new ATOM 0 HB ILE A 6 -10.810 15.928 -19.283 1.00 1.88 H new ATOM 0 HG12 ILE A 6 -8.548 16.628 -19.393 1.00 2.19 H new ATOM 0 HG13 ILE A 6 -9.515 17.976 -18.829 1.00 2.19 H new ATOM 0 HG21 ILE A 6 -11.622 17.663 -17.723 1.00 2.00 H new ATOM 0 HG22 ILE A 6 -12.266 16.038 -17.386 1.00 2.00 H new ATOM 0 HG23 ILE A 6 -10.970 16.710 -16.368 1.00 2.00 H new ATOM 0 HD11 ILE A 6 -7.386 17.857 -17.615 1.00 2.22 H new ATOM 0 HD12 ILE A 6 -8.748 17.573 -16.506 1.00 2.22 H new ATOM 0 HD13 ILE A 6 -7.766 16.204 -17.078 1.00 2.22 H new ATOM 91 N SER A 7 -10.904 13.955 -15.834 1.00 1.19 N ATOM 92 CA SER A 7 -10.926 13.550 -14.459 1.00 1.24 C ATOM 93 C SER A 7 -10.195 12.236 -14.256 1.00 1.02 C ATOM 94 O SER A 7 -9.780 11.912 -13.145 1.00 1.27 O ATOM 95 CB SER A 7 -12.386 13.460 -14.038 1.00 1.58 C ATOM 96 OG SER A 7 -12.916 14.762 -13.901 1.00 2.02 O ATOM 0 H SER A 7 -11.805 13.886 -16.306 1.00 1.19 H new ATOM 0 HA SER A 7 -10.403 14.277 -13.838 1.00 1.24 H new ATOM 0 HB2 SER A 7 -12.956 12.900 -14.779 1.00 1.58 H new ATOM 0 HB3 SER A 7 -12.471 12.920 -13.095 1.00 1.58 H new ATOM 0 HG SER A 7 -13.857 14.706 -13.632 1.00 2.02 H new ATOM 102 N LEU A 8 -10.038 11.469 -15.328 1.00 0.85 N ATOM 103 CA LEU A 8 -9.497 10.131 -15.252 1.00 0.93 C ATOM 104 C LEU A 8 -7.991 10.175 -15.486 1.00 0.78 C ATOM 105 O LEU A 8 -7.241 9.554 -14.738 1.00 0.90 O ATOM 106 CB LEU A 8 -10.246 9.223 -16.243 1.00 1.27 C ATOM 107 CG LEU A 8 -10.770 7.914 -15.631 1.00 2.04 C ATOM 108 CD1 LEU A 8 -9.622 6.977 -15.273 1.00 1.71 C ATOM 109 CD2 LEU A 8 -11.666 8.142 -14.409 1.00 4.16 C ATOM 0 H LEU A 8 -10.285 11.764 -16.273 1.00 0.85 H new ATOM 0 HA LEU A 8 -9.645 9.705 -14.259 1.00 0.93 H new ATOM 0 HB2 LEU A 8 -11.087 9.777 -16.661 1.00 1.27 H new ATOM 0 HB3 LEU A 8 -9.580 8.982 -17.071 1.00 1.27 H new ATOM 0 HG LEU A 8 -11.387 7.447 -16.399 1.00 2.04 H new ATOM 0 HD11 LEU A 8 -10.022 6.059 -14.842 1.00 1.71 H new ATOM 0 HD12 LEU A 8 -9.054 6.738 -16.172 1.00 1.71 H new ATOM 0 HD13 LEU A 8 -8.968 7.463 -14.549 1.00 1.71 H new ATOM 0 HD21 LEU A 8 -12.005 7.181 -14.022 1.00 4.16 H new ATOM 0 HD22 LEU A 8 -11.102 8.666 -13.637 1.00 4.16 H new ATOM 0 HD23 LEU A 8 -12.529 8.741 -14.698 1.00 4.16 H new ATOM 121 N ASP A 9 -7.522 10.933 -16.477 1.00 0.80 N ATOM 122 CA ASP A 9 -6.087 11.069 -16.701 1.00 1.00 C ATOM 123 C ASP A 9 -5.452 11.871 -15.563 1.00 0.65 C ATOM 124 O ASP A 9 -4.360 11.519 -15.116 1.00 0.69 O ATOM 125 CB ASP A 9 -5.762 11.627 -18.095 1.00 1.58 C ATOM 126 CG ASP A 9 -5.822 13.148 -18.175 1.00 1.71 C ATOM 127 OD1 ASP A 9 -6.804 13.697 -17.638 1.00 3.26 O ATOM 128 OD2 ASP A 9 -4.895 13.734 -18.771 1.00 2.26 O ATOM 0 H ASP A 9 -8.108 11.455 -17.129 1.00 0.80 H new ATOM 0 HA ASP A 9 -5.640 10.075 -16.688 1.00 1.00 H new ATOM 0 HB2 ASP A 9 -4.765 11.296 -18.386 1.00 1.58 H new ATOM 0 HB3 ASP A 9 -6.461 11.206 -18.817 1.00 1.58 H new ATOM 133 N LEU A 10 -6.154 12.868 -15.004 1.00 0.55 N ATOM 134 CA LEU A 10 -5.698 13.512 -13.774 1.00 0.63 C ATOM 135 C LEU A 10 -5.548 12.471 -12.672 1.00 0.60 C ATOM 136 O LEU A 10 -4.553 12.471 -11.944 1.00 0.89 O ATOM 137 CB LEU A 10 -6.645 14.627 -13.322 1.00 0.80 C ATOM 138 CG LEU A 10 -6.335 15.986 -13.969 1.00 1.87 C ATOM 139 CD1 LEU A 10 -7.472 16.964 -13.660 1.00 2.58 C ATOM 140 CD2 LEU A 10 -5.037 16.581 -13.406 1.00 2.52 C ATOM 0 H LEU A 10 -7.026 13.238 -15.381 1.00 0.55 H new ATOM 0 HA LEU A 10 -4.731 13.972 -13.980 1.00 0.63 H new ATOM 0 HB2 LEU A 10 -7.670 14.343 -13.562 1.00 0.80 H new ATOM 0 HB3 LEU A 10 -6.587 14.727 -12.238 1.00 0.80 H new ATOM 0 HG LEU A 10 -6.228 15.832 -15.043 1.00 1.87 H new ATOM 0 HD11 LEU A 10 -7.256 17.930 -14.117 1.00 2.58 H new ATOM 0 HD12 LEU A 10 -8.407 16.573 -14.062 1.00 2.58 H new ATOM 0 HD13 LEU A 10 -7.564 17.086 -12.581 1.00 2.58 H new ATOM 0 HD21 LEU A 10 -4.841 17.542 -13.881 1.00 2.52 H new ATOM 0 HD22 LEU A 10 -5.138 16.722 -12.330 1.00 2.52 H new ATOM 0 HD23 LEU A 10 -4.208 15.902 -13.607 1.00 2.52 H new ATOM 152 N THR A 11 -6.522 11.564 -12.550 1.00 0.47 N ATOM 153 CA THR A 11 -6.398 10.486 -11.585 1.00 0.56 C ATOM 154 C THR A 11 -5.145 9.647 -11.869 1.00 0.56 C ATOM 155 O THR A 11 -4.482 9.200 -10.938 1.00 0.63 O ATOM 156 CB THR A 11 -7.687 9.661 -11.492 1.00 0.66 C ATOM 157 OG1 THR A 11 -8.695 10.465 -10.922 1.00 0.74 O ATOM 158 CG2 THR A 11 -7.538 8.434 -10.590 1.00 1.04 C ATOM 0 H THR A 11 -7.383 11.559 -13.097 1.00 0.47 H new ATOM 0 HA THR A 11 -6.260 10.917 -10.593 1.00 0.56 H new ATOM 0 HB THR A 11 -7.928 9.329 -12.502 1.00 0.66 H new ATOM 0 HG1 THR A 11 -9.122 11.001 -11.623 1.00 0.74 H new ATOM 0 HG21 THR A 11 -8.480 7.887 -10.561 1.00 1.04 H new ATOM 0 HG22 THR A 11 -6.755 7.786 -10.983 1.00 1.04 H new ATOM 0 HG23 THR A 11 -7.273 8.753 -9.582 1.00 1.04 H new HETATM 166 N DPN A 12 -4.780 9.465 -13.140 1.00 0.54 N HETATM 167 CA DPN A 12 -3.516 8.885 -13.578 1.00 0.58 C HETATM 168 C DPN A 12 -2.324 9.398 -12.760 1.00 0.54 C HETATM 169 O DPN A 12 -1.482 8.609 -12.329 1.00 0.59 O HETATM 170 CB DPN A 12 -3.591 7.359 -13.492 1.00 0.68 C HETATM 171 CG DPN A 12 -4.769 6.695 -14.168 1.00 0.71 C HETATM 172 CD1 DPN A 12 -4.874 6.711 -15.569 1.00 1.53 C HETATM 173 CD2 DPN A 12 -5.718 5.998 -13.398 1.00 2.10 C HETATM 174 CE1 DPN A 12 -5.916 6.011 -16.201 1.00 1.58 C HETATM 175 CE2 DPN A 12 -6.760 5.299 -14.029 1.00 2.31 C HETATM 176 CZ DPN A 12 -6.849 5.295 -15.432 1.00 1.27 C HETATM 0 HZ DPN A 12 -7.644 4.735 -15.925 1.00 1.27 H new HETATM 0 HE2 DPN A 12 -7.497 4.761 -13.433 1.00 2.31 H new HETATM 0 HE1 DPN A 12 -6.000 6.024 -17.288 1.00 1.58 H new HETATM 0 HD2 DPN A 12 -5.644 6.000 -12.310 1.00 2.10 H new HETATM 0 HD1 DPN A 12 -4.149 7.265 -16.165 1.00 1.53 H new HETATM 0 HB3 DPN A 12 -2.677 6.949 -13.922 1.00 0.68 H new HETATM 0 HB2 DPN A 12 -3.601 7.078 -12.439 1.00 0.68 H new HETATM 0 HA DPN A 12 -3.355 9.193 -14.611 1.00 0.58 H new HETATM 0 H2 DPN A 12 -5.649 9.204 -13.605 1.00 0.54 H new ATOM 186 N HIS A 13 -2.223 10.705 -12.518 1.00 0.48 N ATOM 187 CA HIS A 13 -1.139 11.195 -11.677 1.00 0.44 C ATOM 188 C HIS A 13 -1.331 10.771 -10.224 1.00 0.37 C ATOM 189 O HIS A 13 -0.416 10.214 -9.617 1.00 0.35 O ATOM 190 CB HIS A 13 -0.946 12.706 -11.840 1.00 0.44 C ATOM 191 CG HIS A 13 -0.164 13.034 -13.087 1.00 1.70 C ATOM 192 ND1 HIS A 13 1.069 12.512 -13.417 1.00 2.31 N ATOM 193 CD2 HIS A 13 -0.536 13.886 -14.093 1.00 3.63 C ATOM 194 CE1 HIS A 13 1.427 13.037 -14.600 1.00 3.56 C ATOM 195 NE2 HIS A 13 0.485 13.882 -15.048 1.00 4.49 N ATOM 0 H HIS A 13 -2.856 11.419 -12.879 1.00 0.48 H new ATOM 0 HA HIS A 13 -0.211 10.731 -12.012 1.00 0.44 H new ATOM 0 HB2 HIS A 13 -1.919 13.195 -11.881 1.00 0.44 H new ATOM 0 HB3 HIS A 13 -0.426 13.103 -10.968 1.00 0.44 H new ATOM 0 HD2 HIS A 13 -1.452 14.457 -14.140 1.00 3.63 H new ATOM 0 HE1 HIS A 13 2.346 12.811 -15.120 1.00 3.56 H new ATOM 0 HE2 HIS A 13 0.509 14.417 -15.916 1.00 4.49 H new ATOM 203 N LEU A 14 -2.515 10.994 -9.657 1.00 0.40 N ATOM 204 CA LEU A 14 -2.751 10.696 -8.249 1.00 0.38 C ATOM 205 C LEU A 14 -2.840 9.199 -7.974 1.00 0.36 C ATOM 206 O LEU A 14 -2.963 8.819 -6.815 1.00 0.38 O ATOM 207 CB LEU A 14 -3.950 11.482 -7.686 1.00 0.60 C ATOM 208 CG LEU A 14 -5.343 10.869 -7.931 1.00 1.51 C ATOM 209 CD1 LEU A 14 -5.790 9.876 -6.850 1.00 2.46 C ATOM 210 CD2 LEU A 14 -6.382 11.992 -7.992 1.00 2.31 C ATOM 0 H LEU A 14 -3.321 11.378 -10.150 1.00 0.40 H new ATOM 0 HA LEU A 14 -1.874 11.043 -7.704 1.00 0.38 H new ATOM 0 HB2 LEU A 14 -3.810 11.596 -6.611 1.00 0.60 H new ATOM 0 HB3 LEU A 14 -3.936 12.483 -8.117 1.00 0.60 H new ATOM 0 HG LEU A 14 -5.268 10.318 -8.869 1.00 1.51 H new ATOM 0 HD11 LEU A 14 -6.779 9.491 -7.097 1.00 2.46 H new ATOM 0 HD12 LEU A 14 -5.081 9.050 -6.799 1.00 2.46 H new ATOM 0 HD13 LEU A 14 -5.828 10.381 -5.885 1.00 2.46 H new ATOM 0 HD21 LEU A 14 -7.370 11.565 -8.165 1.00 2.31 H new ATOM 0 HD22 LEU A 14 -6.383 12.538 -7.049 1.00 2.31 H new ATOM 0 HD23 LEU A 14 -6.134 12.674 -8.806 1.00 2.31 H new HETATM 222 N AIB A 15 -2.723 8.328 -8.984 1.00 0.39 N HETATM 223 CA AIB A 15 -2.544 6.895 -8.794 1.00 0.44 C HETATM 224 C AIB A 15 -1.275 6.653 -7.975 1.00 0.39 C HETATM 225 O AIB A 15 -1.206 5.714 -7.187 1.00 0.40 O HETATM 226 CB1 AIB A 15 -2.398 6.177 -10.137 1.00 0.53 C HETATM 227 CB2 AIB A 15 -3.809 6.312 -8.148 1.00 0.50 C HETATM 0 H AIB A 15 -2.751 8.608 -9.964 1.00 0.39 H new HETATM 0 HB11 AIB A 15 -2.266 5.109 -9.966 1.00 0.53 H new HETATM 0 HB12 AIB A 15 -3.294 6.340 -10.736 1.00 0.53 H new HETATM 0 HB13 AIB A 15 -1.530 6.570 -10.667 1.00 0.53 H new HETATM 0 HB21 AIB A 15 -3.682 5.239 -8.003 1.00 0.50 H new HETATM 0 HB22 AIB A 15 -3.979 6.791 -7.184 1.00 0.50 H new HETATM 0 HB23 AIB A 15 -4.665 6.491 -8.798 1.00 0.50 H new ATOM 235 N ARG A 16 -0.252 7.504 -8.116 1.00 0.37 N ATOM 236 CA ARG A 16 0.927 7.359 -7.268 1.00 0.38 C ATOM 237 C ARG A 16 0.660 7.746 -5.807 1.00 0.39 C ATOM 238 O ARG A 16 1.568 7.744 -4.988 1.00 0.63 O ATOM 239 CB ARG A 16 2.135 8.100 -7.859 1.00 0.47 C ATOM 240 CG ARG A 16 3.077 7.142 -8.599 1.00 0.68 C ATOM 241 CD ARG A 16 2.400 6.427 -9.774 1.00 0.64 C ATOM 242 NE ARG A 16 3.407 5.839 -10.672 1.00 0.96 N ATOM 243 CZ ARG A 16 3.155 5.054 -11.727 1.00 1.32 C ATOM 244 NH1 ARG A 16 1.909 4.659 -11.988 1.00 2.06 N ATOM 245 NH2 ARG A 16 4.155 4.667 -12.522 1.00 1.62 N ATOM 0 H ARG A 16 -0.218 8.273 -8.785 1.00 0.37 H new ATOM 0 HA ARG A 16 1.175 6.298 -7.250 1.00 0.38 H new ATOM 0 HB2 ARG A 16 1.789 8.873 -8.545 1.00 0.47 H new ATOM 0 HB3 ARG A 16 2.680 8.603 -7.061 1.00 0.47 H new ATOM 0 HG2 ARG A 16 3.938 7.700 -8.967 1.00 0.68 H new ATOM 0 HG3 ARG A 16 3.455 6.399 -7.897 1.00 0.68 H new ATOM 0 HD2 ARG A 16 1.739 5.646 -9.399 1.00 0.64 H new ATOM 0 HD3 ARG A 16 1.779 7.132 -10.327 1.00 0.64 H new ATOM 0 HE ARG A 16 4.385 6.048 -10.473 1.00 0.96 H new ATOM 0 HH11 ARG A 16 1.143 4.955 -11.383 1.00 2.06 H new ATOM 0 HH12 ARG A 16 1.722 4.061 -12.793 1.00 2.06 H new ATOM 0 HH21 ARG A 16 5.109 4.969 -12.325 1.00 1.62 H new ATOM 0 HH22 ARG A 16 3.965 4.069 -13.326 1.00 1.62 H new ATOM 259 N GLU A 17 -0.593 8.005 -5.462 1.00 0.31 N ATOM 260 CA GLU A 17 -1.090 8.224 -4.126 1.00 0.36 C ATOM 261 C GLU A 17 -2.034 7.063 -3.801 1.00 0.38 C ATOM 262 O GLU A 17 -1.756 6.226 -2.951 1.00 0.41 O ATOM 263 CB GLU A 17 -1.747 9.606 -4.084 1.00 0.47 C ATOM 264 CG GLU A 17 -1.101 10.553 -3.068 1.00 0.56 C ATOM 265 CD GLU A 17 -1.202 12.004 -3.538 1.00 1.63 C ATOM 266 OE1 GLU A 17 -0.319 12.412 -4.324 1.00 2.89 O ATOM 267 OE2 GLU A 17 -2.169 12.678 -3.120 1.00 2.21 O ATOM 0 H GLU A 17 -1.333 8.070 -6.161 1.00 0.31 H new ATOM 0 HA GLU A 17 -0.311 8.232 -3.363 1.00 0.36 H new ATOM 0 HB2 GLU A 17 -1.694 10.056 -5.075 1.00 0.47 H new ATOM 0 HB3 GLU A 17 -2.804 9.491 -3.843 1.00 0.47 H new ATOM 0 HG2 GLU A 17 -1.591 10.445 -2.100 1.00 0.56 H new ATOM 0 HG3 GLU A 17 -0.054 10.284 -2.927 1.00 0.56 H new ATOM 274 N VAL A 18 -3.132 6.914 -4.535 1.00 0.42 N ATOM 275 CA VAL A 18 -4.165 5.971 -4.111 1.00 0.49 C ATOM 276 C VAL A 18 -3.796 4.528 -4.459 1.00 0.48 C ATOM 277 O VAL A 18 -4.491 3.605 -4.046 1.00 0.55 O ATOM 278 CB VAL A 18 -5.534 6.368 -4.712 1.00 0.59 C ATOM 279 CG1 VAL A 18 -6.114 5.427 -5.785 1.00 0.64 C ATOM 280 CG2 VAL A 18 -6.579 6.440 -3.605 1.00 0.68 C ATOM 0 H VAL A 18 -3.329 7.416 -5.401 1.00 0.42 H new ATOM 0 HA VAL A 18 -4.241 6.021 -3.025 1.00 0.49 H new ATOM 0 HB VAL A 18 -5.328 7.321 -5.198 1.00 0.59 H new ATOM 0 HG11 VAL A 18 -7.074 5.813 -6.127 1.00 0.64 H new ATOM 0 HG12 VAL A 18 -5.425 5.368 -6.628 1.00 0.64 H new ATOM 0 HG13 VAL A 18 -6.253 4.433 -5.360 1.00 0.64 H new ATOM 0 HG21 VAL A 18 -7.542 6.720 -4.032 1.00 0.68 H new ATOM 0 HG22 VAL A 18 -6.665 5.467 -3.122 1.00 0.68 H new ATOM 0 HG23 VAL A 18 -6.278 7.185 -2.869 1.00 0.68 H new ATOM 290 N LEU A 19 -2.710 4.318 -5.202 1.00 0.43 N ATOM 291 CA LEU A 19 -2.215 3.010 -5.568 1.00 0.46 C ATOM 292 C LEU A 19 -0.824 2.798 -5.013 1.00 0.39 C ATOM 293 O LEU A 19 -0.568 1.729 -4.487 1.00 0.40 O ATOM 294 CB LEU A 19 -2.279 2.824 -7.082 1.00 0.53 C ATOM 295 CG LEU A 19 -2.208 1.345 -7.483 1.00 0.62 C ATOM 296 CD1 LEU A 19 -3.070 1.123 -8.727 1.00 0.75 C ATOM 297 CD2 LEU A 19 -0.774 0.905 -7.802 1.00 0.70 C ATOM 0 H LEU A 19 -2.141 5.080 -5.571 1.00 0.43 H new ATOM 0 HA LEU A 19 -2.852 2.245 -5.126 1.00 0.46 H new ATOM 0 HB2 LEU A 19 -3.204 3.259 -7.462 1.00 0.53 H new ATOM 0 HB3 LEU A 19 -1.457 3.366 -7.549 1.00 0.53 H new ATOM 0 HG LEU A 19 -2.569 0.755 -6.640 1.00 0.62 H new ATOM 0 HD11 LEU A 19 -3.025 0.074 -9.018 1.00 0.75 H new ATOM 0 HD12 LEU A 19 -4.103 1.394 -8.507 1.00 0.75 H new ATOM 0 HD13 LEU A 19 -2.698 1.743 -9.543 1.00 0.75 H new ATOM 0 HD21 LEU A 19 -0.770 -0.149 -8.081 1.00 0.70 H new ATOM 0 HD22 LEU A 19 -0.386 1.501 -8.628 1.00 0.70 H new ATOM 0 HD23 LEU A 19 -0.145 1.050 -6.924 1.00 0.70 H new ATOM 309 N GLU A 20 0.086 3.766 -5.110 1.00 0.36 N ATOM 310 CA GLU A 20 1.397 3.602 -4.497 1.00 0.35 C ATOM 311 C GLU A 20 1.267 3.680 -2.988 1.00 0.28 C ATOM 312 O GLU A 20 1.691 2.759 -2.307 1.00 0.24 O ATOM 313 CB GLU A 20 2.415 4.615 -5.034 1.00 0.40 C ATOM 314 CG GLU A 20 3.861 4.097 -4.995 1.00 0.55 C ATOM 315 CD GLU A 20 4.677 4.689 -3.844 1.00 2.16 C ATOM 316 OE1 GLU A 20 4.281 4.462 -2.680 1.00 3.46 O ATOM 317 OE2 GLU A 20 5.694 5.350 -4.150 1.00 3.07 O ATOM 0 H GLU A 20 -0.057 4.651 -5.596 1.00 0.36 H new ATOM 0 HA GLU A 20 1.781 2.618 -4.764 1.00 0.35 H new ATOM 0 HB2 GLU A 20 2.155 4.872 -6.061 1.00 0.40 H new ATOM 0 HB3 GLU A 20 2.348 5.532 -4.449 1.00 0.40 H new ATOM 0 HG2 GLU A 20 3.850 3.011 -4.904 1.00 0.55 H new ATOM 0 HG3 GLU A 20 4.351 4.333 -5.940 1.00 0.55 H new ATOM 324 N MET A 21 0.623 4.722 -2.459 1.00 0.30 N ATOM 325 CA MET A 21 0.482 4.869 -1.021 1.00 0.32 C ATOM 326 C MET A 21 -0.388 3.746 -0.499 1.00 0.33 C ATOM 327 O MET A 21 -0.028 3.104 0.474 1.00 0.34 O ATOM 328 CB MET A 21 -0.139 6.209 -0.620 1.00 0.39 C ATOM 329 CG MET A 21 0.620 6.836 0.550 1.00 0.54 C ATOM 330 SD MET A 21 -0.281 8.165 1.393 1.00 2.19 S ATOM 331 CE MET A 21 -0.974 9.034 -0.037 1.00 2.32 C ATOM 0 H MET A 21 0.195 5.469 -3.006 1.00 0.30 H new ATOM 0 HA MET A 21 1.481 4.832 -0.588 1.00 0.32 H new ATOM 0 HB2 MET A 21 -0.127 6.889 -1.472 1.00 0.39 H new ATOM 0 HB3 MET A 21 -1.183 6.062 -0.344 1.00 0.39 H new ATOM 0 HG2 MET A 21 0.857 6.057 1.274 1.00 0.54 H new ATOM 0 HG3 MET A 21 1.568 7.230 0.184 1.00 0.54 H new ATOM 0 HE1 MET A 21 -1.298 10.030 0.264 1.00 2.32 H new ATOM 0 HE2 MET A 21 -0.215 9.119 -0.814 1.00 2.32 H new ATOM 0 HE3 MET A 21 -1.827 8.477 -0.423 1.00 2.32 H new ATOM 341 N ALA A 22 -1.542 3.505 -1.126 1.00 0.36 N ATOM 342 CA ALA A 22 -2.407 2.429 -0.650 1.00 0.41 C ATOM 343 C ALA A 22 -1.695 1.075 -0.712 1.00 0.35 C ATOM 344 O ALA A 22 -1.782 0.275 0.219 1.00 0.34 O ATOM 345 CB ALA A 22 -3.710 2.377 -1.441 1.00 0.50 C ATOM 0 H ALA A 22 -1.888 4.020 -1.935 1.00 0.36 H new ATOM 0 HA ALA A 22 -2.646 2.643 0.392 1.00 0.41 H new ATOM 0 HB1 ALA A 22 -4.333 1.566 -1.063 1.00 0.50 H new ATOM 0 HB2 ALA A 22 -4.240 3.323 -1.331 1.00 0.50 H new ATOM 0 HB3 ALA A 22 -3.489 2.205 -2.494 1.00 0.50 H new ATOM 351 N ARG A 23 -0.994 0.785 -1.814 1.00 0.35 N ATOM 352 CA ARG A 23 -0.312 -0.495 -1.950 1.00 0.38 C ATOM 353 C ARG A 23 0.752 -0.618 -0.879 1.00 0.28 C ATOM 354 O ARG A 23 0.938 -1.704 -0.355 1.00 0.29 O ATOM 355 CB ARG A 23 0.310 -0.681 -3.342 1.00 0.51 C ATOM 356 CG ARG A 23 1.108 -1.986 -3.429 1.00 1.46 C ATOM 357 CD ARG A 23 1.768 -2.163 -4.801 1.00 1.94 C ATOM 358 NE ARG A 23 0.927 -2.905 -5.752 1.00 1.69 N ATOM 359 CZ ARG A 23 0.817 -4.241 -5.796 1.00 2.32 C ATOM 360 NH1 ARG A 23 1.371 -4.992 -4.841 1.00 3.30 N ATOM 361 NH2 ARG A 23 0.158 -4.827 -6.796 1.00 3.23 N ATOM 0 H ARG A 23 -0.888 1.413 -2.611 1.00 0.35 H new ATOM 0 HA ARG A 23 -1.056 -1.282 -1.827 1.00 0.38 H new ATOM 0 HB2 ARG A 23 -0.477 -0.683 -4.096 1.00 0.51 H new ATOM 0 HB3 ARG A 23 0.963 0.162 -3.566 1.00 0.51 H new ATOM 0 HG2 ARG A 23 1.874 -1.995 -2.654 1.00 1.46 H new ATOM 0 HG3 ARG A 23 0.446 -2.830 -3.233 1.00 1.46 H new ATOM 0 HD2 ARG A 23 1.998 -1.182 -5.217 1.00 1.94 H new ATOM 0 HD3 ARG A 23 2.716 -2.687 -4.677 1.00 1.94 H new ATOM 0 HE ARG A 23 0.388 -2.364 -6.428 1.00 1.69 H new ATOM 0 HH11 ARG A 23 1.880 -4.550 -4.075 1.00 3.30 H new ATOM 0 HH12 ARG A 23 1.286 -6.008 -4.877 1.00 3.30 H new ATOM 0 HH21 ARG A 23 -0.264 -4.259 -7.531 1.00 3.23 H new ATOM 0 HH22 ARG A 23 0.076 -5.843 -6.827 1.00 3.23 H new ATOM 375 N ALA A 24 1.483 0.459 -0.615 1.00 0.25 N ATOM 376 CA ALA A 24 2.592 0.511 0.311 1.00 0.26 C ATOM 377 C ALA A 24 2.098 0.273 1.725 1.00 0.24 C ATOM 378 O ALA A 24 2.649 -0.567 2.416 1.00 0.25 O ATOM 379 CB ALA A 24 3.302 1.862 0.211 1.00 0.32 C ATOM 0 H ALA A 24 1.305 1.357 -1.065 1.00 0.25 H new ATOM 0 HA ALA A 24 3.305 -0.272 0.054 1.00 0.26 H new ATOM 0 HB1 ALA A 24 4.135 1.888 0.913 1.00 0.32 H new ATOM 0 HB2 ALA A 24 3.678 2.001 -0.803 1.00 0.32 H new ATOM 0 HB3 ALA A 24 2.600 2.661 0.451 1.00 0.32 H new ATOM 385 N GLU A 25 1.057 0.980 2.155 1.00 0.26 N ATOM 386 CA GLU A 25 0.443 0.825 3.463 1.00 0.32 C ATOM 387 C GLU A 25 -0.054 -0.602 3.624 1.00 0.31 C ATOM 388 O GLU A 25 0.062 -1.174 4.699 1.00 0.35 O ATOM 389 CB GLU A 25 -0.685 1.845 3.647 1.00 0.42 C ATOM 390 CG GLU A 25 -1.425 1.614 4.971 1.00 0.65 C ATOM 391 CD GLU A 25 -2.319 2.800 5.329 1.00 1.53 C ATOM 392 OE1 GLU A 25 -3.329 2.990 4.617 1.00 2.56 O ATOM 393 OE2 GLU A 25 -1.978 3.499 6.309 1.00 2.51 O ATOM 0 H GLU A 25 0.607 1.696 1.584 1.00 0.26 H new ATOM 0 HA GLU A 25 1.182 1.017 4.241 1.00 0.32 H new ATOM 0 HB2 GLU A 25 -0.274 2.854 3.627 1.00 0.42 H new ATOM 0 HB3 GLU A 25 -1.387 1.770 2.816 1.00 0.42 H new ATOM 0 HG2 GLU A 25 -2.030 0.710 4.898 1.00 0.65 H new ATOM 0 HG3 GLU A 25 -0.701 1.449 5.769 1.00 0.65 H new ATOM 400 N GLN A 26 -0.568 -1.213 2.563 1.00 0.30 N ATOM 401 CA GLN A 26 -0.940 -2.607 2.613 1.00 0.35 C ATOM 402 C GLN A 26 0.293 -3.489 2.706 1.00 0.31 C ATOM 403 O GLN A 26 0.307 -4.412 3.509 1.00 0.34 O ATOM 404 CB GLN A 26 -1.869 -2.988 1.455 1.00 0.44 C ATOM 405 CG GLN A 26 -2.141 -4.501 1.448 1.00 0.58 C ATOM 406 CD GLN A 26 -3.437 -4.877 0.737 1.00 1.51 C ATOM 407 OE1 GLN A 26 -4.277 -5.570 1.297 1.00 2.73 O ATOM 408 NE2 GLN A 26 -3.625 -4.458 -0.508 1.00 2.62 N ATOM 0 H GLN A 26 -0.733 -0.760 1.664 1.00 0.30 H new ATOM 0 HA GLN A 26 -1.518 -2.777 3.522 1.00 0.35 H new ATOM 0 HB2 GLN A 26 -2.810 -2.445 1.544 1.00 0.44 H new ATOM 0 HB3 GLN A 26 -1.418 -2.691 0.508 1.00 0.44 H new ATOM 0 HG2 GLN A 26 -1.308 -5.011 0.964 1.00 0.58 H new ATOM 0 HG3 GLN A 26 -2.181 -4.861 2.476 1.00 0.58 H new ATOM 0 HE21 GLN A 26 -2.918 -3.881 -0.964 1.00 2.62 H new ATOM 0 HE22 GLN A 26 -4.476 -4.713 -1.009 1.00 2.62 H new ATOM 417 N LEU A 27 1.344 -3.239 1.930 1.00 0.28 N ATOM 418 CA LEU A 27 2.516 -4.096 1.991 1.00 0.31 C ATOM 419 C LEU A 27 3.198 -3.922 3.343 1.00 0.29 C ATOM 420 O LEU A 27 3.850 -4.838 3.822 1.00 0.33 O ATOM 421 CB LEU A 27 3.503 -3.801 0.844 1.00 0.37 C ATOM 422 CG LEU A 27 3.649 -5.009 -0.095 1.00 0.52 C ATOM 423 CD1 LEU A 27 2.593 -4.962 -1.203 1.00 0.78 C ATOM 424 CD2 LEU A 27 5.040 -5.033 -0.735 1.00 0.83 C ATOM 0 H LEU A 27 1.406 -2.467 1.266 1.00 0.28 H new ATOM 0 HA LEU A 27 2.191 -5.130 1.874 1.00 0.31 H new ATOM 0 HB2 LEU A 27 3.156 -2.937 0.277 1.00 0.37 H new ATOM 0 HB3 LEU A 27 4.477 -3.540 1.258 1.00 0.37 H new ATOM 0 HG LEU A 27 3.510 -5.910 0.502 1.00 0.52 H new ATOM 0 HD11 LEU A 27 2.713 -5.826 -1.857 1.00 0.78 H new ATOM 0 HD12 LEU A 27 1.598 -4.979 -0.758 1.00 0.78 H new ATOM 0 HD13 LEU A 27 2.715 -4.048 -1.783 1.00 0.78 H new ATOM 0 HD21 LEU A 27 5.122 -5.896 -1.396 1.00 0.83 H new ATOM 0 HD22 LEU A 27 5.192 -4.120 -1.311 1.00 0.83 H new ATOM 0 HD23 LEU A 27 5.798 -5.100 0.045 1.00 0.83 H new ATOM 436 N ALA A 28 3.064 -2.749 3.956 1.00 0.31 N ATOM 437 CA ALA A 28 3.824 -2.348 5.121 1.00 0.39 C ATOM 438 C ALA A 28 3.128 -2.910 6.343 1.00 0.37 C ATOM 439 O ALA A 28 3.751 -3.547 7.188 1.00 0.38 O ATOM 440 CB ALA A 28 3.918 -0.823 5.195 1.00 0.47 C ATOM 0 H ALA A 28 2.404 -2.037 3.642 1.00 0.31 H new ATOM 0 HA ALA A 28 4.842 -2.733 5.065 1.00 0.39 H new ATOM 0 HB1 ALA A 28 4.492 -0.536 6.076 1.00 0.47 H new ATOM 0 HB2 ALA A 28 4.413 -0.445 4.300 1.00 0.47 H new ATOM 0 HB3 ALA A 28 2.916 -0.399 5.261 1.00 0.47 H new ATOM 446 N GLN A 29 1.815 -2.720 6.419 1.00 0.38 N ATOM 447 CA GLN A 29 1.018 -3.315 7.465 1.00 0.43 C ATOM 448 C GLN A 29 1.057 -4.832 7.333 1.00 0.32 C ATOM 449 O GLN A 29 1.083 -5.525 8.341 1.00 0.33 O ATOM 450 CB GLN A 29 -0.406 -2.756 7.455 1.00 0.54 C ATOM 451 CG GLN A 29 -1.192 -3.274 8.669 1.00 0.75 C ATOM 452 CD GLN A 29 -2.142 -2.221 9.232 1.00 1.76 C ATOM 453 OE1 GLN A 29 -1.704 -1.199 9.742 1.00 3.05 O ATOM 454 NE2 GLN A 29 -3.447 -2.452 9.189 1.00 2.19 N ATOM 0 H GLN A 29 1.284 -2.152 5.758 1.00 0.38 H new ATOM 0 HA GLN A 29 1.438 -3.056 8.437 1.00 0.43 H new ATOM 0 HB2 GLN A 29 -0.376 -1.667 7.471 1.00 0.54 H new ATOM 0 HB3 GLN A 29 -0.912 -3.048 6.535 1.00 0.54 H new ATOM 0 HG2 GLN A 29 -1.761 -4.158 8.381 1.00 0.75 H new ATOM 0 HG3 GLN A 29 -0.494 -3.584 9.447 1.00 0.75 H new ATOM 0 HE21 GLN A 29 -3.800 -3.308 8.761 1.00 2.19 H new ATOM 0 HE22 GLN A 29 -4.098 -1.774 9.584 1.00 2.19 H new ATOM 463 N GLN A 30 1.114 -5.376 6.118 1.00 0.30 N ATOM 464 CA GLN A 30 1.186 -6.815 5.930 1.00 0.32 C ATOM 465 C GLN A 30 2.602 -7.314 6.184 1.00 0.27 C ATOM 466 O GLN A 30 2.796 -8.485 6.449 1.00 0.54 O ATOM 467 CB GLN A 30 0.688 -7.208 4.533 1.00 0.56 C ATOM 468 CG GLN A 30 0.183 -8.655 4.460 1.00 0.67 C ATOM 469 CD GLN A 30 -1.324 -8.710 4.705 1.00 1.57 C ATOM 470 OE1 GLN A 30 -1.778 -9.046 5.790 1.00 2.93 O ATOM 471 NE2 GLN A 30 -2.121 -8.348 3.704 1.00 2.53 N ATOM 0 H GLN A 30 1.111 -4.837 5.252 1.00 0.30 H new ATOM 0 HA GLN A 30 0.529 -7.295 6.656 1.00 0.32 H new ATOM 0 HB2 GLN A 30 -0.115 -6.534 4.237 1.00 0.56 H new ATOM 0 HB3 GLN A 30 1.497 -7.075 3.815 1.00 0.56 H new ATOM 0 HG2 GLN A 30 0.414 -9.078 3.482 1.00 0.67 H new ATOM 0 HG3 GLN A 30 0.700 -9.264 5.201 1.00 0.67 H new ATOM 0 HE21 GLN A 30 -1.720 -8.071 2.808 1.00 2.53 H new ATOM 0 HE22 GLN A 30 -3.133 -8.347 3.833 1.00 2.53 H new ATOM 480 N ALA A 31 3.599 -6.442 6.144 1.00 0.23 N ATOM 481 CA ALA A 31 4.987 -6.789 6.378 1.00 0.29 C ATOM 482 C ALA A 31 5.249 -6.854 7.872 1.00 0.27 C ATOM 483 O ALA A 31 5.899 -7.777 8.342 1.00 0.35 O ATOM 484 CB ALA A 31 5.915 -5.759 5.732 1.00 0.38 C ATOM 0 H ALA A 31 3.459 -5.452 5.943 1.00 0.23 H new ATOM 0 HA ALA A 31 5.186 -7.763 5.930 1.00 0.29 H new ATOM 0 HB1 ALA A 31 6.952 -6.036 5.918 1.00 0.38 H new ATOM 0 HB2 ALA A 31 5.735 -5.730 4.657 1.00 0.38 H new ATOM 0 HB3 ALA A 31 5.720 -4.775 6.159 1.00 0.38 H new ATOM 490 N HIS A 32 4.779 -5.859 8.622 1.00 0.26 N ATOM 491 CA HIS A 32 5.031 -5.737 10.037 1.00 0.32 C ATOM 492 C HIS A 32 4.057 -6.618 10.780 1.00 0.29 C ATOM 493 O HIS A 32 4.460 -7.274 11.725 1.00 0.32 O ATOM 494 CB HIS A 32 4.912 -4.282 10.510 1.00 0.44 C ATOM 495 CG HIS A 32 6.096 -3.871 11.346 1.00 0.59 C ATOM 496 ND1 HIS A 32 6.738 -2.652 11.304 1.00 0.93 N ATOM 497 CD2 HIS A 32 6.769 -4.667 12.235 1.00 1.06 C ATOM 498 CE1 HIS A 32 7.789 -2.723 12.139 1.00 0.90 C ATOM 499 NE2 HIS A 32 7.866 -3.941 12.699 1.00 0.95 N ATOM 0 H HIS A 32 4.203 -5.106 8.246 1.00 0.26 H new ATOM 0 HA HIS A 32 6.053 -6.055 10.242 1.00 0.32 H new ATOM 0 HB2 HIS A 32 4.831 -3.623 9.645 1.00 0.44 H new ATOM 0 HB3 HIS A 32 3.997 -4.161 11.090 1.00 0.44 H new ATOM 0 HD2 HIS A 32 6.500 -5.672 12.524 1.00 1.06 H new ATOM 0 HE1 HIS A 32 8.476 -1.913 12.333 1.00 0.90 H new ATOM 0 HE2 HIS A 32 8.587 -4.272 13.340 1.00 0.95 H new ATOM 507 N SER A 33 2.795 -6.648 10.352 1.00 0.31 N ATOM 508 CA SER A 33 1.827 -7.581 10.906 1.00 0.38 C ATOM 509 C SER A 33 2.315 -8.996 10.645 1.00 0.32 C ATOM 510 O SER A 33 2.469 -9.780 11.581 1.00 0.33 O ATOM 511 CB SER A 33 0.419 -7.337 10.353 1.00 0.50 C ATOM 512 OG SER A 33 -0.530 -8.081 11.086 1.00 0.65 O ATOM 0 H SER A 33 2.424 -6.036 9.625 1.00 0.31 H new ATOM 0 HA SER A 33 1.747 -7.427 11.982 1.00 0.38 H new ATOM 0 HB2 SER A 33 0.179 -6.275 10.406 1.00 0.50 H new ATOM 0 HB3 SER A 33 0.380 -7.620 9.301 1.00 0.50 H new ATOM 0 HG SER A 33 -1.426 -7.915 10.724 1.00 0.65 H new ATOM 518 N ASN A 34 2.638 -9.316 9.388 1.00 0.31 N ATOM 519 CA ASN A 34 3.097 -10.671 9.092 1.00 0.34 C ATOM 520 C ASN A 34 4.374 -10.996 9.845 1.00 0.27 C ATOM 521 O ASN A 34 4.522 -12.109 10.315 1.00 0.33 O ATOM 522 CB ASN A 34 3.305 -10.933 7.602 1.00 0.49 C ATOM 523 CG ASN A 34 3.678 -12.386 7.355 1.00 0.96 C ATOM 524 OD1 ASN A 34 2.821 -13.259 7.369 1.00 1.17 O ATOM 525 ND2 ASN A 34 4.952 -12.673 7.122 1.00 1.86 N ATOM 0 H ASN A 34 2.593 -8.682 8.590 1.00 0.31 H new ATOM 0 HA ASN A 34 2.294 -11.327 9.427 1.00 0.34 H new ATOM 0 HB2 ASN A 34 2.394 -10.689 7.055 1.00 0.49 H new ATOM 0 HB3 ASN A 34 4.091 -10.281 7.220 1.00 0.49 H new ATOM 0 HD21 ASN A 34 5.234 -13.638 6.950 1.00 1.86 H new ATOM 0 HD22 ASN A 34 5.649 -11.929 7.115 1.00 1.86 H new ATOM 532 N ARG A 35 5.306 -10.056 9.970 1.00 0.25 N ATOM 533 CA ARG A 35 6.542 -10.265 10.690 1.00 0.35 C ATOM 534 C ARG A 35 6.276 -10.411 12.166 1.00 0.34 C ATOM 535 O ARG A 35 7.031 -11.121 12.791 1.00 0.43 O ATOM 536 CB ARG A 35 7.580 -9.153 10.475 1.00 0.50 C ATOM 537 CG ARG A 35 8.447 -9.436 9.244 1.00 1.35 C ATOM 538 CD ARG A 35 9.626 -8.457 9.149 1.00 1.91 C ATOM 539 NE ARG A 35 9.338 -7.298 8.290 1.00 3.06 N ATOM 540 CZ ARG A 35 8.967 -6.071 8.681 1.00 3.83 C ATOM 541 NH1 ARG A 35 8.705 -5.810 9.963 1.00 3.88 N ATOM 542 NH2 ARG A 35 8.874 -5.097 7.773 1.00 5.48 N ATOM 0 H ARG A 35 5.217 -9.123 9.568 1.00 0.25 H new ATOM 0 HA ARG A 35 6.966 -11.183 10.283 1.00 0.35 H new ATOM 0 HB2 ARG A 35 7.072 -8.196 10.353 1.00 0.50 H new ATOM 0 HB3 ARG A 35 8.214 -9.068 11.358 1.00 0.50 H new ATOM 0 HG2 ARG A 35 8.824 -10.458 9.290 1.00 1.35 H new ATOM 0 HG3 ARG A 35 7.837 -9.362 8.343 1.00 1.35 H new ATOM 0 HD2 ARG A 35 9.883 -8.107 10.149 1.00 1.91 H new ATOM 0 HD3 ARG A 35 10.498 -8.983 8.761 1.00 1.91 H new ATOM 0 HE ARG A 35 9.431 -7.445 7.285 1.00 3.06 H new ATOM 0 HH11 ARG A 35 8.786 -6.549 10.661 1.00 3.88 H new ATOM 0 HH12 ARG A 35 8.424 -4.871 10.245 1.00 3.88 H new ATOM 0 HH21 ARG A 35 9.084 -5.291 6.794 1.00 5.48 H new ATOM 0 HH22 ARG A 35 8.593 -4.159 8.058 1.00 5.48 H new ATOM 556 N LYS A 36 5.275 -9.765 12.751 1.00 0.34 N ATOM 557 CA LYS A 36 5.057 -9.898 14.185 1.00 0.43 C ATOM 558 C LYS A 36 4.464 -11.268 14.493 1.00 0.36 C ATOM 559 O LYS A 36 4.860 -11.953 15.430 1.00 0.44 O ATOM 560 CB LYS A 36 4.197 -8.761 14.724 1.00 0.56 C ATOM 561 CG LYS A 36 4.725 -8.282 16.080 1.00 0.74 C ATOM 562 CD LYS A 36 3.805 -7.208 16.666 1.00 1.47 C ATOM 563 CE LYS A 36 4.521 -6.506 17.823 1.00 1.80 C ATOM 564 NZ LYS A 36 3.652 -5.508 18.484 1.00 2.57 N ATOM 0 H LYS A 36 4.615 -9.157 12.267 1.00 0.34 H new ATOM 0 HA LYS A 36 6.016 -9.825 14.697 1.00 0.43 H new ATOM 0 HB2 LYS A 36 4.194 -7.933 14.016 1.00 0.56 H new ATOM 0 HB3 LYS A 36 3.165 -9.096 14.827 1.00 0.56 H new ATOM 0 HG2 LYS A 36 4.794 -9.125 16.768 1.00 0.74 H new ATOM 0 HG3 LYS A 36 5.732 -7.882 15.964 1.00 0.74 H new ATOM 0 HD2 LYS A 36 3.536 -6.484 15.897 1.00 1.47 H new ATOM 0 HD3 LYS A 36 2.877 -7.660 17.017 1.00 1.47 H new ATOM 0 HE2 LYS A 36 4.844 -7.248 18.554 1.00 1.80 H new ATOM 0 HE3 LYS A 36 5.419 -6.015 17.450 1.00 1.80 H new ATOM 0 HZ1 LYS A 36 4.173 -5.055 19.262 1.00 2.57 H new ATOM 0 HZ2 LYS A 36 3.364 -4.786 17.793 1.00 2.57 H new ATOM 0 HZ3 LYS A 36 2.807 -5.981 18.863 1.00 2.57 H new ATOM 578 N LEU A 37 3.487 -11.668 13.685 1.00 0.29 N ATOM 579 CA LEU A 37 2.786 -12.926 13.809 1.00 0.36 C ATOM 580 C LEU A 37 3.743 -14.080 13.517 1.00 0.30 C ATOM 581 O LEU A 37 3.809 -15.063 14.247 1.00 0.38 O ATOM 582 CB LEU A 37 1.599 -12.853 12.836 1.00 0.49 C ATOM 583 CG LEU A 37 0.867 -14.178 12.638 1.00 1.84 C ATOM 584 CD1 LEU A 37 0.271 -14.705 13.945 1.00 2.64 C ATOM 585 CD2 LEU A 37 -0.256 -13.976 11.616 1.00 2.64 C ATOM 0 H LEU A 37 3.157 -11.102 12.903 1.00 0.29 H new ATOM 0 HA LEU A 37 2.411 -13.106 14.816 1.00 0.36 H new ATOM 0 HB2 LEU A 37 0.890 -12.111 13.202 1.00 0.49 H new ATOM 0 HB3 LEU A 37 1.958 -12.502 11.869 1.00 0.49 H new ATOM 0 HG LEU A 37 1.589 -14.913 12.283 1.00 1.84 H new ATOM 0 HD11 LEU A 37 -0.240 -15.649 13.757 1.00 2.64 H new ATOM 0 HD12 LEU A 37 1.069 -14.862 14.671 1.00 2.64 H new ATOM 0 HD13 LEU A 37 -0.440 -13.979 14.339 1.00 2.64 H new ATOM 0 HD21 LEU A 37 -0.786 -14.917 11.467 1.00 2.64 H new ATOM 0 HD22 LEU A 37 -0.952 -13.222 11.984 1.00 2.64 H new ATOM 0 HD23 LEU A 37 0.169 -13.645 10.669 1.00 2.64 H new ATOM 597 N MET A 38 4.509 -13.944 12.444 1.00 0.24 N ATOM 598 CA MET A 38 5.478 -14.930 12.005 1.00 0.36 C ATOM 599 C MET A 38 6.619 -14.992 12.998 1.00 0.46 C ATOM 600 O MET A 38 7.090 -16.075 13.329 1.00 0.58 O ATOM 601 CB MET A 38 5.976 -14.585 10.606 1.00 0.44 C ATOM 602 CG MET A 38 6.983 -15.604 10.069 1.00 0.68 C ATOM 603 SD MET A 38 8.707 -15.228 10.488 1.00 2.40 S ATOM 604 CE MET A 38 9.480 -16.777 9.966 1.00 2.67 C ATOM 0 H MET A 38 4.470 -13.122 11.841 1.00 0.24 H new ATOM 0 HA MET A 38 5.009 -15.913 11.958 1.00 0.36 H new ATOM 0 HB2 MET A 38 5.126 -14.528 9.926 1.00 0.44 H new ATOM 0 HB3 MET A 38 6.438 -13.598 10.623 1.00 0.44 H new ATOM 0 HG2 MET A 38 6.731 -16.590 10.461 1.00 0.68 H new ATOM 0 HG3 MET A 38 6.887 -15.658 8.985 1.00 0.68 H new ATOM 0 HE1 MET A 38 10.553 -16.728 10.150 1.00 2.67 H new ATOM 0 HE2 MET A 38 9.052 -17.605 10.531 1.00 2.67 H new ATOM 0 HE3 MET A 38 9.301 -16.932 8.902 1.00 2.67 H new ATOM 614 N GLU A 39 7.027 -13.831 13.509 1.00 0.48 N ATOM 615 CA GLU A 39 8.051 -13.780 14.553 1.00 0.64 C ATOM 616 C GLU A 39 7.626 -14.627 15.752 1.00 0.64 C ATOM 617 O GLU A 39 8.476 -15.180 16.447 1.00 0.76 O ATOM 618 CB GLU A 39 8.345 -12.327 14.942 1.00 0.82 C ATOM 619 CG GLU A 39 9.248 -12.130 16.163 1.00 1.23 C ATOM 620 CD GLU A 39 9.574 -10.645 16.360 1.00 1.95 C ATOM 621 OE1 GLU A 39 8.627 -9.825 16.302 1.00 3.14 O ATOM 622 OE2 GLU A 39 10.771 -10.341 16.564 1.00 2.70 O ATOM 0 H GLU A 39 6.668 -12.921 13.221 1.00 0.48 H new ATOM 0 HA GLU A 39 8.979 -14.204 14.169 1.00 0.64 H new ATOM 0 HB2 GLU A 39 8.807 -11.829 14.089 1.00 0.82 H new ATOM 0 HB3 GLU A 39 7.397 -11.823 15.130 1.00 0.82 H new ATOM 0 HG2 GLU A 39 8.755 -12.521 17.053 1.00 1.23 H new ATOM 0 HG3 GLU A 39 10.170 -12.696 16.035 1.00 1.23 H new ATOM 629 N ILE A 40 6.317 -14.764 15.990 1.00 0.57 N ATOM 630 CA ILE A 40 5.857 -15.597 17.093 1.00 0.63 C ATOM 631 C ILE A 40 6.081 -17.070 16.769 1.00 0.54 C ATOM 632 O ILE A 40 6.543 -17.832 17.616 1.00 0.62 O ATOM 633 CB ILE A 40 4.401 -15.268 17.479 1.00 0.73 C ATOM 634 CG1 ILE A 40 4.363 -14.869 18.964 1.00 0.96 C ATOM 635 CG2 ILE A 40 3.359 -16.370 17.210 1.00 0.74 C ATOM 636 CD1 ILE A 40 4.771 -16.000 19.920 1.00 1.03 C ATOM 0 H ILE A 40 5.578 -14.319 15.446 1.00 0.57 H new ATOM 0 HA ILE A 40 6.451 -15.374 17.980 1.00 0.63 H new ATOM 0 HB ILE A 40 4.105 -14.452 16.820 1.00 0.73 H new ATOM 0 HG12 ILE A 40 5.026 -14.018 19.119 1.00 0.96 H new ATOM 0 HG13 ILE A 40 3.355 -14.538 19.216 1.00 0.96 H new ATOM 0 HG21 ILE A 40 2.374 -16.023 17.522 1.00 0.74 H new ATOM 0 HG22 ILE A 40 3.342 -16.602 16.145 1.00 0.74 H new ATOM 0 HG23 ILE A 40 3.623 -17.266 17.772 1.00 0.74 H new ATOM 0 HD11 ILE A 40 4.720 -15.643 20.949 1.00 1.03 H new ATOM 0 HD12 ILE A 40 4.093 -16.845 19.795 1.00 1.03 H new ATOM 0 HD13 ILE A 40 5.790 -16.316 19.696 1.00 1.03 H new ATOM 648 N ILE A 41 5.737 -17.488 15.551 1.00 0.44 N ATOM 649 CA ILE A 41 5.901 -18.877 15.130 1.00 0.50 C ATOM 650 C ILE A 41 7.329 -19.067 14.594 1.00 0.58 C ATOM 651 O ILE A 41 7.561 -19.528 13.479 1.00 0.78 O ATOM 652 CB ILE A 41 4.733 -19.272 14.195 1.00 0.59 C ATOM 653 CG1 ILE A 41 4.389 -20.771 14.253 1.00 1.57 C ATOM 654 CG2 ILE A 41 4.860 -18.779 12.749 1.00 1.21 C ATOM 655 CD1 ILE A 41 5.526 -21.732 13.894 1.00 3.28 C ATOM 0 H ILE A 41 5.341 -16.879 14.835 1.00 0.44 H new ATOM 0 HA ILE A 41 5.824 -19.586 15.954 1.00 0.50 H new ATOM 0 HB ILE A 41 3.887 -18.725 14.610 1.00 0.59 H new ATOM 0 HG12 ILE A 41 4.045 -21.006 15.260 1.00 1.57 H new ATOM 0 HG13 ILE A 41 3.554 -20.959 13.578 1.00 1.57 H new ATOM 0 HG21 ILE A 41 3.993 -19.107 12.175 1.00 1.21 H new ATOM 0 HG22 ILE A 41 4.911 -17.690 12.739 1.00 1.21 H new ATOM 0 HG23 ILE A 41 5.766 -19.189 12.303 1.00 1.21 H new ATOM 0 HD11 ILE A 41 5.171 -22.760 13.969 1.00 3.28 H new ATOM 0 HD12 ILE A 41 5.860 -21.536 12.875 1.00 3.28 H new ATOM 0 HD13 ILE A 41 6.358 -21.585 14.583 1.00 3.28 H new HETATM 667 N NH2 A 42 8.324 -18.735 15.416 0.00 0.62 N TER 670 NH2 A 42