USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 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 Single : A 1 ALA N :NH3+ 169:sc= -0.0225 (180deg=-0.18) USER MOD Single : A 2 MET CE :methyl 175:sc= -0.938 (180deg=-1.19) USER MOD Single : A 5 THR OG1 : rot 45:sc= -0.0217 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0798 USER MOD Single : A 12 GLN : amide:sc= -1.6 K(o=-1.6,f=-3.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -129:sc= -0.382 (180deg=-1.77!) USER MOD Single : A 20 THR OG1 : rot 86:sc= 1.09 USER MOD Single : A 21 THR OG1 : rot -140:sc= -0.324 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00268 USER MOD Single : A 26 SER OG : rot 59:sc= 1.28 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.915 USER MOD Single : A 30 HIS : no HD1:sc= -0.176 X(o=-0.18,f=-0.019) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0542 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -62:sc= 0.118 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.212 X(o=-0.21,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.885 12.811 -8.729 1.00 0.00 N ATOM 2 CA ALA A 1 11.388 11.413 -8.761 1.00 0.00 C ATOM 3 C ALA A 1 12.672 11.275 -7.951 1.00 0.00 C ATOM 4 O ALA A 1 13.555 10.490 -8.298 1.00 0.00 O ATOM 5 CB ALA A 1 11.619 10.969 -10.197 1.00 0.00 C ATOM 0 H1 ALA A 1 10.125 12.923 -9.430 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.516 13.025 -7.781 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.662 13.465 -8.954 1.00 0.00 H new ATOM 0 HA ALA A 1 10.632 10.770 -8.310 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.987 9.943 -10.206 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.681 11.023 -10.750 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.354 11.623 -10.666 1.00 0.00 H new ATOM 13 N MET A 2 12.770 12.042 -6.870 1.00 0.00 N ATOM 14 CA MET A 2 13.947 12.005 -6.011 1.00 0.00 C ATOM 15 C MET A 2 13.684 11.170 -4.762 1.00 0.00 C ATOM 16 O MET A 2 14.587 10.523 -4.234 1.00 0.00 O ATOM 17 CB MET A 2 14.358 13.424 -5.612 1.00 0.00 C ATOM 18 CG MET A 2 15.257 14.106 -6.631 1.00 0.00 C ATOM 19 SD MET A 2 17.003 14.011 -6.190 1.00 0.00 S ATOM 20 CE MET A 2 17.200 12.246 -5.962 1.00 0.00 C ATOM 0 H MET A 2 12.048 12.697 -6.568 1.00 0.00 H new ATOM 0 HA MET A 2 14.760 11.542 -6.571 1.00 0.00 H new ATOM 0 HB2 MET A 2 13.461 14.027 -5.470 1.00 0.00 H new ATOM 0 HB3 MET A 2 14.873 13.388 -4.652 1.00 0.00 H new ATOM 0 HG2 MET A 2 15.107 13.646 -7.608 1.00 0.00 H new ATOM 0 HG3 MET A 2 14.966 15.152 -6.724 1.00 0.00 H new ATOM 0 HE1 MET A 2 18.249 12.018 -5.772 1.00 0.00 H new ATOM 0 HE2 MET A 2 16.599 11.919 -5.114 1.00 0.00 H new ATOM 0 HE3 MET A 2 16.872 11.724 -6.861 1.00 0.00 H new ATOM 30 N ASP A 3 12.439 11.190 -4.295 1.00 0.00 N ATOM 31 CA ASP A 3 12.056 10.434 -3.109 1.00 0.00 C ATOM 32 C ASP A 3 12.104 8.934 -3.380 1.00 0.00 C ATOM 33 O ASP A 3 12.604 8.161 -2.562 1.00 0.00 O ATOM 34 CB ASP A 3 10.653 10.837 -2.653 1.00 0.00 C ATOM 35 CG ASP A 3 10.661 12.084 -1.790 1.00 0.00 C ATOM 36 OD1 ASP A 3 11.261 13.094 -2.212 1.00 0.00 O ATOM 37 OD2 ASP A 3 10.066 12.050 -0.692 1.00 0.00 O ATOM 0 H ASP A 3 11.679 11.721 -4.720 1.00 0.00 H new ATOM 0 HA ASP A 3 12.768 10.664 -2.317 1.00 0.00 H new ATOM 0 HB2 ASP A 3 10.025 11.008 -3.527 1.00 0.00 H new ATOM 0 HB3 ASP A 3 10.205 10.015 -2.095 1.00 0.00 H new ATOM 42 N CYS A 4 11.582 8.529 -4.533 1.00 0.00 N ATOM 43 CA CYS A 4 11.565 7.121 -4.912 1.00 0.00 C ATOM 44 C CYS A 4 10.770 6.296 -3.906 1.00 0.00 C ATOM 45 O CYS A 4 11.337 5.708 -2.984 1.00 0.00 O ATOM 46 CB CYS A 4 12.993 6.583 -5.017 1.00 0.00 C ATOM 47 SG CYS A 4 13.113 4.939 -5.794 1.00 0.00 S ATOM 0 H CYS A 4 11.165 9.156 -5.221 1.00 0.00 H new ATOM 0 HA CYS A 4 11.081 7.038 -5.885 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.595 7.289 -5.590 1.00 0.00 H new ATOM 0 HB3 CYS A 4 13.426 6.533 -4.018 1.00 0.00 H new ATOM 52 N THR A 5 9.455 6.256 -4.088 1.00 0.00 N ATOM 53 CA THR A 5 8.582 5.502 -3.196 1.00 0.00 C ATOM 54 C THR A 5 8.928 4.017 -3.223 1.00 0.00 C ATOM 55 O THR A 5 9.060 3.419 -4.291 1.00 0.00 O ATOM 56 CB THR A 5 7.118 5.703 -3.591 1.00 0.00 C ATOM 57 OG1 THR A 5 7.000 5.922 -4.986 1.00 0.00 O ATOM 58 CG2 THR A 5 6.463 6.872 -2.886 1.00 0.00 C ATOM 0 H THR A 5 8.970 6.737 -4.845 1.00 0.00 H new ATOM 0 HA THR A 5 8.732 5.873 -2.182 1.00 0.00 H new ATOM 0 HB THR A 5 6.610 4.787 -3.291 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.562 5.279 -5.467 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.426 6.959 -3.211 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.493 6.710 -1.808 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.998 7.790 -3.130 1.00 0.00 H new ATOM 66 N THR A 6 9.074 3.427 -2.041 1.00 0.00 N ATOM 67 CA THR A 6 9.405 2.011 -1.929 1.00 0.00 C ATOM 68 C THR A 6 8.839 1.420 -0.642 1.00 0.00 C ATOM 69 O THR A 6 8.953 2.016 0.429 1.00 0.00 O ATOM 70 CB THR A 6 10.922 1.816 -1.969 1.00 0.00 C ATOM 71 OG1 THR A 6 11.472 2.400 -3.137 1.00 0.00 O ATOM 72 CG2 THR A 6 11.339 0.362 -1.942 1.00 0.00 C ATOM 0 H THR A 6 8.968 3.907 -1.147 1.00 0.00 H new ATOM 0 HA THR A 6 8.956 1.491 -2.775 1.00 0.00 H new ATOM 0 HB THR A 6 11.300 2.302 -1.069 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.443 2.266 -3.144 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.426 0.295 -1.973 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.972 -0.105 -1.028 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.919 -0.153 -2.806 1.00 0.00 H new ATOM 80 N GLY A 7 8.229 0.245 -0.755 1.00 0.00 N ATOM 81 CA GLY A 7 7.654 -0.407 0.407 1.00 0.00 C ATOM 82 C GLY A 7 6.735 -1.555 0.033 1.00 0.00 C ATOM 83 O GLY A 7 6.681 -1.955 -1.129 1.00 0.00 O ATOM 0 H GLY A 7 8.122 -0.267 -1.630 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.456 -0.780 1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.097 0.325 0.992 1.00 0.00 H new ATOM 87 N PRO A 8 5.993 -2.111 1.007 1.00 0.00 N ATOM 88 CA PRO A 8 5.072 -3.225 0.760 1.00 0.00 C ATOM 89 C PRO A 8 4.104 -2.933 -0.382 1.00 0.00 C ATOM 90 O PRO A 8 4.002 -3.704 -1.336 1.00 0.00 O ATOM 91 CB PRO A 8 4.313 -3.360 2.082 1.00 0.00 C ATOM 92 CG PRO A 8 5.234 -2.798 3.108 1.00 0.00 C ATOM 93 CD PRO A 8 5.995 -1.697 2.422 1.00 0.00 C ATOM 0 HA PRO A 8 5.600 -4.131 0.462 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.370 -2.813 2.055 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.072 -4.401 2.295 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.678 -2.414 3.963 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.911 -3.564 3.486 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.512 -0.729 2.558 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.009 -1.605 2.812 1.00 0.00 H new ATOM 101 N CYS A 9 3.394 -1.814 -0.277 1.00 0.00 N ATOM 102 CA CYS A 9 2.433 -1.419 -1.300 1.00 0.00 C ATOM 103 C CYS A 9 3.144 -0.851 -2.524 1.00 0.00 C ATOM 104 O CYS A 9 2.918 -1.299 -3.649 1.00 0.00 O ATOM 105 CB CYS A 9 1.456 -0.385 -0.739 1.00 0.00 C ATOM 106 SG CYS A 9 0.075 0.018 -1.857 1.00 0.00 S ATOM 0 H CYS A 9 3.466 -1.165 0.506 1.00 0.00 H new ATOM 0 HA CYS A 9 1.878 -2.307 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.051 -0.757 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.003 0.530 -0.511 1.00 0.00 H new ATOM 111 N CYS A 10 4.004 0.137 -2.298 1.00 0.00 N ATOM 112 CA CYS A 10 4.748 0.769 -3.382 1.00 0.00 C ATOM 113 C CYS A 10 5.532 -0.264 -4.186 1.00 0.00 C ATOM 114 O CYS A 10 5.754 -1.384 -3.728 1.00 0.00 O ATOM 115 CB CYS A 10 5.704 1.826 -2.824 1.00 0.00 C ATOM 116 SG CYS A 10 4.871 3.220 -1.998 1.00 0.00 S ATOM 0 H CYS A 10 4.203 0.518 -1.373 1.00 0.00 H new ATOM 0 HA CYS A 10 4.029 1.249 -4.046 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.381 1.350 -2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.316 2.213 -3.639 1.00 0.00 H new ATOM 121 N ARG A 11 5.947 0.123 -5.388 1.00 0.00 N ATOM 122 CA ARG A 11 6.706 -0.767 -6.259 1.00 0.00 C ATOM 123 C ARG A 11 8.123 -0.240 -6.469 1.00 0.00 C ATOM 124 O ARG A 11 8.573 0.658 -5.758 1.00 0.00 O ATOM 125 CB ARG A 11 5.995 -0.922 -7.607 1.00 0.00 C ATOM 126 CG ARG A 11 5.520 -2.339 -7.883 1.00 0.00 C ATOM 127 CD ARG A 11 6.681 -3.320 -7.914 1.00 0.00 C ATOM 128 NE ARG A 11 6.246 -4.692 -7.664 1.00 0.00 N ATOM 129 CZ ARG A 11 5.567 -5.427 -8.543 1.00 0.00 C ATOM 130 NH1 ARG A 11 5.246 -4.926 -9.729 1.00 0.00 N ATOM 131 NH2 ARG A 11 5.210 -6.666 -8.234 1.00 0.00 N ATOM 0 H ARG A 11 5.770 1.047 -5.781 1.00 0.00 H new ATOM 0 HA ARG A 11 6.770 -1.743 -5.779 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.139 -0.248 -7.637 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.672 -0.613 -8.403 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.808 -2.641 -7.115 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.992 -2.368 -8.836 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.174 -3.267 -8.885 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.419 -3.032 -7.166 1.00 0.00 H new ATOM 0 HE ARG A 11 6.476 -5.112 -6.763 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.519 -3.974 -9.971 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.726 -5.493 -10.398 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.455 -7.055 -7.324 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.690 -7.230 -8.907 1.00 0.00 H new ATOM 145 N GLN A 12 8.822 -0.805 -7.450 1.00 0.00 N ATOM 146 CA GLN A 12 10.187 -0.391 -7.752 1.00 0.00 C ATOM 147 C GLN A 12 10.244 1.094 -8.097 1.00 0.00 C ATOM 148 O GLN A 12 10.133 1.476 -9.262 1.00 0.00 O ATOM 149 CB GLN A 12 10.747 -1.217 -8.912 1.00 0.00 C ATOM 150 CG GLN A 12 11.256 -2.587 -8.492 1.00 0.00 C ATOM 151 CD GLN A 12 10.136 -3.526 -8.089 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.305 -3.910 -8.912 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.108 -3.901 -6.815 1.00 0.00 N ATOM 0 H GLN A 12 8.465 -1.550 -8.048 1.00 0.00 H new ATOM 0 HA GLN A 12 10.796 -0.562 -6.864 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.970 -1.343 -9.666 1.00 0.00 H new ATOM 0 HB3 GLN A 12 11.561 -0.664 -9.381 1.00 0.00 H new ATOM 0 HG2 GLN A 12 11.818 -3.030 -9.314 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.948 -2.473 -7.658 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.817 -3.558 -6.167 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.377 -4.532 -6.485 1.00 0.00 H new ATOM 162 N CYS A 13 10.419 1.927 -7.076 1.00 0.00 N ATOM 163 CA CYS A 13 10.492 3.371 -7.270 1.00 0.00 C ATOM 164 C CYS A 13 9.196 3.907 -7.872 1.00 0.00 C ATOM 165 O CYS A 13 9.215 4.654 -8.850 1.00 0.00 O ATOM 166 CB CYS A 13 11.675 3.725 -8.174 1.00 0.00 C ATOM 167 SG CYS A 13 12.530 5.266 -7.711 1.00 0.00 S ATOM 0 H CYS A 13 10.513 1.627 -6.106 1.00 0.00 H new ATOM 0 HA CYS A 13 10.636 3.837 -6.295 1.00 0.00 H new ATOM 0 HB2 CYS A 13 12.392 2.904 -8.154 1.00 0.00 H new ATOM 0 HB3 CYS A 13 11.320 3.813 -9.201 1.00 0.00 H new ATOM 172 N LYS A 14 8.071 3.520 -7.280 1.00 0.00 N ATOM 173 CA LYS A 14 6.765 3.962 -7.756 1.00 0.00 C ATOM 174 C LYS A 14 5.650 3.421 -6.865 1.00 0.00 C ATOM 175 O LYS A 14 5.389 2.219 -6.841 1.00 0.00 O ATOM 176 CB LYS A 14 6.546 3.510 -9.202 1.00 0.00 C ATOM 177 CG LYS A 14 6.726 4.624 -10.221 1.00 0.00 C ATOM 178 CD LYS A 14 5.389 5.202 -10.657 1.00 0.00 C ATOM 179 CE LYS A 14 5.393 5.560 -12.134 1.00 0.00 C ATOM 180 NZ LYS A 14 4.073 5.300 -12.772 1.00 0.00 N ATOM 0 H LYS A 14 8.037 2.901 -6.470 1.00 0.00 H new ATOM 0 HA LYS A 14 6.740 5.051 -7.716 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.242 2.703 -9.431 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.540 3.100 -9.298 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.343 5.414 -9.793 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.259 4.240 -11.091 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.597 4.480 -10.459 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.165 6.091 -10.067 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.652 6.612 -12.252 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.163 4.983 -12.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.117 5.557 -13.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.837 4.291 -12.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.342 5.870 -12.301 1.00 0.00 H new ATOM 194 N LEU A 15 4.996 4.318 -6.133 1.00 0.00 N ATOM 195 CA LEU A 15 3.909 3.929 -5.242 1.00 0.00 C ATOM 196 C LEU A 15 2.713 3.412 -6.034 1.00 0.00 C ATOM 197 O LEU A 15 2.666 3.537 -7.258 1.00 0.00 O ATOM 198 CB LEU A 15 3.487 5.113 -4.369 1.00 0.00 C ATOM 199 CG LEU A 15 3.086 6.374 -5.136 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.598 6.358 -5.449 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.452 7.619 -4.341 1.00 0.00 C ATOM 0 H LEU A 15 5.200 5.317 -6.139 1.00 0.00 H new ATOM 0 HA LEU A 15 4.270 3.125 -4.600 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.648 4.804 -3.745 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.309 5.361 -3.698 1.00 0.00 H new ATOM 0 HG LEU A 15 3.634 6.393 -6.078 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.331 7.263 -5.995 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.364 5.485 -6.058 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.031 6.315 -4.519 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.160 8.507 -4.901 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.931 7.606 -3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.528 7.637 -4.168 1.00 0.00 H new ATOM 213 N LYS A 16 1.749 2.829 -5.329 1.00 0.00 N ATOM 214 CA LYS A 16 0.554 2.291 -5.967 1.00 0.00 C ATOM 215 C LYS A 16 -0.545 3.348 -6.051 1.00 0.00 C ATOM 216 O LYS A 16 -0.671 4.195 -5.166 1.00 0.00 O ATOM 217 CB LYS A 16 0.045 1.071 -5.196 1.00 0.00 C ATOM 218 CG LYS A 16 1.013 -0.100 -5.204 1.00 0.00 C ATOM 219 CD LYS A 16 1.027 -0.803 -6.551 1.00 0.00 C ATOM 220 CE LYS A 16 2.378 -1.443 -6.831 1.00 0.00 C ATOM 221 NZ LYS A 16 2.368 -2.905 -6.551 1.00 0.00 N ATOM 0 H LYS A 16 1.772 2.717 -4.315 1.00 0.00 H new ATOM 0 HA LYS A 16 0.820 1.989 -6.980 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.154 1.361 -4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.904 0.750 -5.625 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.016 0.254 -4.967 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.734 -0.810 -4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.250 -1.567 -6.572 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.792 -0.087 -7.339 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.651 -1.275 -7.873 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.142 -0.961 -6.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.171 -3.146 -5.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.479 -3.161 -6.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.447 -3.430 -7.445 1.00 0.00 H new ATOM 235 N PRO A 17 -1.360 3.313 -7.120 1.00 0.00 N ATOM 236 CA PRO A 17 -2.452 4.273 -7.312 1.00 0.00 C ATOM 237 C PRO A 17 -3.391 4.328 -6.113 1.00 0.00 C ATOM 238 O PRO A 17 -3.626 3.319 -5.448 1.00 0.00 O ATOM 239 CB PRO A 17 -3.190 3.739 -8.543 1.00 0.00 C ATOM 240 CG PRO A 17 -2.175 2.932 -9.275 1.00 0.00 C ATOM 241 CD PRO A 17 -1.282 2.337 -8.223 1.00 0.00 C ATOM 0 HA PRO A 17 -2.080 5.291 -7.432 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.048 3.130 -8.257 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.569 4.553 -9.161 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.651 2.152 -9.869 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.605 3.555 -9.964 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.628 1.351 -7.913 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.260 2.218 -8.583 1.00 0.00 H new ATOM 249 N ALA A 18 -3.926 5.514 -5.843 1.00 0.00 N ATOM 250 CA ALA A 18 -4.841 5.704 -4.724 1.00 0.00 C ATOM 251 C ALA A 18 -6.068 4.808 -4.860 1.00 0.00 C ATOM 252 O ALA A 18 -6.887 4.994 -5.759 1.00 0.00 O ATOM 253 CB ALA A 18 -5.259 7.163 -4.626 1.00 0.00 C ATOM 0 H ALA A 18 -3.741 6.359 -6.384 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.319 5.425 -3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.942 7.290 -3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.377 7.785 -4.474 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.758 7.461 -5.548 1.00 0.00 H new ATOM 259 N GLY A 19 -6.187 3.836 -3.962 1.00 0.00 N ATOM 260 CA GLY A 19 -7.317 2.925 -3.999 1.00 0.00 C ATOM 261 C GLY A 19 -6.889 1.472 -4.051 1.00 0.00 C ATOM 262 O GLY A 19 -7.615 0.588 -3.596 1.00 0.00 O ATOM 0 H GLY A 19 -5.521 3.662 -3.209 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.939 3.086 -3.118 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.933 3.150 -4.869 1.00 0.00 H new ATOM 266 N THR A 20 -5.708 1.223 -4.607 1.00 0.00 N ATOM 267 CA THR A 20 -5.185 -0.134 -4.718 1.00 0.00 C ATOM 268 C THR A 20 -5.041 -0.775 -3.341 1.00 0.00 C ATOM 269 O THR A 20 -5.110 -0.095 -2.318 1.00 0.00 O ATOM 270 CB THR A 20 -3.833 -0.125 -5.433 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.852 0.772 -6.529 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.426 -1.484 -5.959 1.00 0.00 C ATOM 0 H THR A 20 -5.095 1.943 -4.988 1.00 0.00 H new ATOM 0 HA THR A 20 -5.892 -0.723 -5.301 1.00 0.00 H new ATOM 0 HB THR A 20 -3.109 0.187 -4.680 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.633 1.675 -6.217 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.458 -1.407 -6.455 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.354 -2.188 -5.130 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.172 -1.837 -6.671 1.00 0.00 H new ATOM 280 N THR A 21 -4.840 -2.089 -3.325 1.00 0.00 N ATOM 281 CA THR A 21 -4.686 -2.823 -2.074 1.00 0.00 C ATOM 282 C THR A 21 -3.273 -2.666 -1.522 1.00 0.00 C ATOM 283 O THR A 21 -2.349 -2.298 -2.247 1.00 0.00 O ATOM 284 CB THR A 21 -5.001 -4.304 -2.286 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.102 -4.880 -3.217 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.406 -4.551 -2.792 1.00 0.00 C ATOM 0 H THR A 21 -4.780 -2.667 -4.163 1.00 0.00 H new ATOM 0 HA THR A 21 -5.388 -2.409 -1.350 1.00 0.00 H new ATOM 0 HB THR A 21 -4.900 -4.764 -1.303 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.589 -5.497 -3.803 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.563 -5.622 -2.921 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.126 -4.163 -2.071 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.542 -4.047 -3.749 1.00 0.00 H new ATOM 294 N CYS A 22 -3.112 -2.947 -0.233 1.00 0.00 N ATOM 295 CA CYS A 22 -1.812 -2.837 0.418 1.00 0.00 C ATOM 296 C CYS A 22 -1.192 -4.215 0.630 1.00 0.00 C ATOM 297 O CYS A 22 -0.027 -4.439 0.303 1.00 0.00 O ATOM 298 CB CYS A 22 -1.949 -2.115 1.759 1.00 0.00 C ATOM 299 SG CYS A 22 -0.400 -1.369 2.363 1.00 0.00 S ATOM 0 H CYS A 22 -3.866 -3.253 0.382 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.156 -2.259 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.703 -1.334 1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.314 -2.821 2.504 1.00 0.00 H new ATOM 304 N TRP A 23 -1.979 -5.134 1.179 1.00 0.00 N ATOM 305 CA TRP A 23 -1.507 -6.490 1.435 1.00 0.00 C ATOM 306 C TRP A 23 -2.651 -7.493 1.324 1.00 0.00 C ATOM 307 O TRP A 23 -3.782 -7.206 1.715 1.00 0.00 O ATOM 308 CB TRP A 23 -0.870 -6.578 2.822 1.00 0.00 C ATOM 309 CG TRP A 23 0.000 -7.785 3.001 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.844 -8.331 2.078 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.110 -8.596 4.176 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.472 -9.433 2.607 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.038 -9.616 3.894 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.486 -8.559 5.440 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.384 -10.588 4.829 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.142 -9.525 6.367 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.786 -10.527 6.058 1.00 0.00 C ATOM 0 H TRP A 23 -2.946 -4.965 1.455 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.757 -6.735 0.683 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.276 -5.681 2.998 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.658 -6.592 3.575 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.996 -7.952 1.078 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.151 -10.019 2.121 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.202 -7.790 5.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.099 -11.362 4.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.597 -9.507 7.346 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.035 -11.266 6.805 1.00 0.00 H new ATOM 328 N ARG A 24 -2.348 -8.671 0.787 1.00 0.00 N ATOM 329 CA ARG A 24 -3.351 -9.717 0.625 1.00 0.00 C ATOM 330 C ARG A 24 -2.766 -11.087 0.953 1.00 0.00 C ATOM 331 O ARG A 24 -1.961 -11.628 0.195 1.00 0.00 O ATOM 332 CB ARG A 24 -3.896 -9.712 -0.804 1.00 0.00 C ATOM 333 CG ARG A 24 -4.676 -8.455 -1.153 1.00 0.00 C ATOM 334 CD ARG A 24 -4.501 -8.079 -2.616 1.00 0.00 C ATOM 335 NE ARG A 24 -3.189 -7.492 -2.877 1.00 0.00 N ATOM 336 CZ ARG A 24 -2.648 -7.396 -4.090 1.00 0.00 C ATOM 337 NH1 ARG A 24 -3.303 -7.846 -5.153 1.00 0.00 N ATOM 338 NH2 ARG A 24 -1.450 -6.849 -4.239 1.00 0.00 N ATOM 0 H ARG A 24 -1.417 -8.925 0.457 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.167 -9.514 1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.065 -9.819 -1.501 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.541 -10.580 -0.941 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.734 -8.611 -0.940 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.342 -7.631 -0.522 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.631 -8.966 -3.236 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.279 -7.371 -2.904 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.656 -7.135 -2.084 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.225 -8.268 -5.043 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.884 -7.770 -6.080 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.943 -6.502 -3.425 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.035 -6.775 -5.168 1.00 0.00 H new ATOM 352 N THR A 25 -3.177 -11.644 2.088 1.00 0.00 N ATOM 353 CA THR A 25 -2.694 -12.951 2.517 1.00 0.00 C ATOM 354 C THR A 25 -3.765 -14.018 2.318 1.00 0.00 C ATOM 355 O THR A 25 -3.460 -15.167 1.998 1.00 0.00 O ATOM 356 CB THR A 25 -2.269 -12.905 3.985 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.052 -11.969 4.704 1.00 0.00 O ATOM 358 CG2 THR A 25 -0.815 -12.531 4.176 1.00 0.00 C ATOM 0 H THR A 25 -3.843 -11.210 2.727 1.00 0.00 H new ATOM 0 HA THR A 25 -1.830 -13.210 1.905 1.00 0.00 H new ATOM 0 HB THR A 25 -2.419 -13.917 4.361 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.766 -11.955 5.641 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.580 -12.517 5.240 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.182 -13.263 3.674 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.635 -11.543 3.751 1.00 0.00 H new ATOM 366 N SER A 26 -5.021 -13.630 2.510 1.00 0.00 N ATOM 367 CA SER A 26 -6.140 -14.553 2.352 1.00 0.00 C ATOM 368 C SER A 26 -7.469 -13.843 2.585 1.00 0.00 C ATOM 369 O SER A 26 -8.450 -14.094 1.884 1.00 0.00 O ATOM 370 CB SER A 26 -6.001 -15.729 3.321 1.00 0.00 C ATOM 371 OG SER A 26 -5.297 -16.804 2.722 1.00 0.00 O ATOM 0 H SER A 26 -5.290 -12.683 2.775 1.00 0.00 H new ATOM 0 HA SER A 26 -6.124 -14.930 1.329 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.477 -15.403 4.220 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.990 -16.066 3.632 1.00 0.00 H new ATOM 0 HG SER A 26 -4.408 -16.499 2.445 1.00 0.00 H new ATOM 377 N VAL A 27 -7.492 -12.957 3.573 1.00 0.00 N ATOM 378 CA VAL A 27 -8.700 -12.208 3.900 1.00 0.00 C ATOM 379 C VAL A 27 -8.416 -10.712 3.976 1.00 0.00 C ATOM 380 O VAL A 27 -9.182 -9.896 3.462 1.00 0.00 O ATOM 381 CB VAL A 27 -9.307 -12.679 5.237 1.00 0.00 C ATOM 382 CG1 VAL A 27 -8.338 -12.435 6.385 1.00 0.00 C ATOM 383 CG2 VAL A 27 -10.638 -11.987 5.496 1.00 0.00 C ATOM 0 H VAL A 27 -6.688 -12.739 4.162 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.417 -12.395 3.100 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.489 -13.752 5.170 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.787 -12.775 7.318 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.415 -12.985 6.205 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.118 -11.370 6.455 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.050 -12.333 6.444 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.485 -10.909 5.539 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.334 -12.223 4.691 1.00 0.00 H new ATOM 387 N SER A 28 -7.312 -10.360 4.621 1.00 0.00 N ATOM 388 CA SER A 28 -6.922 -8.962 4.768 1.00 0.00 C ATOM 389 C SER A 28 -6.329 -8.424 3.470 1.00 0.00 C ATOM 390 O SER A 28 -5.177 -8.702 3.139 1.00 0.00 O ATOM 391 CB SER A 28 -5.911 -8.809 5.906 1.00 0.00 C ATOM 392 OG SER A 28 -5.918 -7.489 6.421 1.00 0.00 O ATOM 0 H SER A 28 -6.669 -11.024 5.052 1.00 0.00 H new ATOM 0 HA SER A 28 -7.815 -8.385 5.006 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.146 -9.515 6.703 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.913 -9.057 5.545 1.00 0.00 H new ATOM 0 HG SER A 28 -5.265 -7.418 7.148 1.00 0.00 H new ATOM 398 N SER A 29 -7.125 -7.651 2.738 1.00 0.00 N ATOM 399 CA SER A 29 -6.679 -7.073 1.475 1.00 0.00 C ATOM 400 C SER A 29 -6.095 -5.680 1.691 1.00 0.00 C ATOM 401 O SER A 29 -5.183 -5.262 0.978 1.00 0.00 O ATOM 402 CB SER A 29 -7.842 -7.003 0.484 1.00 0.00 C ATOM 403 OG SER A 29 -7.378 -7.085 -0.853 1.00 0.00 O ATOM 0 H SER A 29 -8.082 -7.410 2.997 1.00 0.00 H new ATOM 0 HA SER A 29 -5.899 -7.715 1.065 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.541 -7.816 0.680 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.389 -6.071 0.626 1.00 0.00 H new ATOM 0 HG SER A 29 -8.140 -7.040 -1.467 1.00 0.00 H new ATOM 409 N HIS A 30 -6.627 -4.968 2.678 1.00 0.00 N ATOM 410 CA HIS A 30 -6.158 -3.622 2.988 1.00 0.00 C ATOM 411 C HIS A 30 -6.350 -2.691 1.795 1.00 0.00 C ATOM 412 O HIS A 30 -6.898 -3.088 0.767 1.00 0.00 O ATOM 413 CB HIS A 30 -4.683 -3.653 3.393 1.00 0.00 C ATOM 414 CG HIS A 30 -4.470 -3.841 4.863 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.490 -4.659 5.384 1.00 0.00 N ATOM 416 CD2 HIS A 30 -5.118 -3.308 5.927 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.545 -4.624 6.703 1.00 0.00 C ATOM 418 NE2 HIS A 30 -4.523 -3.811 7.058 1.00 0.00 N ATOM 0 H HIS A 30 -7.383 -5.300 3.277 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.748 -3.242 3.822 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.184 -4.460 2.856 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.209 -2.722 3.082 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.947 -2.617 5.892 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.900 -5.168 7.377 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.793 -3.592 8.017 1.00 0.00 H new ATOM 427 N TYR A 31 -5.895 -1.451 1.939 1.00 0.00 N ATOM 428 CA TYR A 31 -6.017 -0.463 0.873 1.00 0.00 C ATOM 429 C TYR A 31 -4.945 0.614 1.003 1.00 0.00 C ATOM 430 O TYR A 31 -4.816 1.253 2.048 1.00 0.00 O ATOM 431 CB TYR A 31 -7.405 0.178 0.900 1.00 0.00 C ATOM 432 CG TYR A 31 -8.537 -0.825 0.881 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.912 -1.456 -0.298 1.00 0.00 C ATOM 434 CD2 TYR A 31 -9.229 -1.141 2.044 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.946 -2.373 -0.318 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.263 -2.058 2.031 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.618 -2.671 0.848 1.00 0.00 C ATOM 438 OH TYR A 31 -11.647 -3.584 0.832 1.00 0.00 O ATOM 0 H TYR A 31 -5.438 -1.106 2.783 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.879 -0.975 -0.079 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.493 0.796 1.794 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.506 0.843 0.042 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.387 -1.227 -1.214 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.955 -0.663 2.973 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.226 -2.854 -1.243 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.791 -2.293 2.943 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.013 -3.680 1.736 1.00 0.00 H new ATOM 448 N CYS A 32 -4.177 0.809 -0.064 1.00 0.00 N ATOM 449 CA CYS A 32 -3.116 1.809 -0.069 1.00 0.00 C ATOM 450 C CYS A 32 -3.683 3.205 0.171 1.00 0.00 C ATOM 451 O CYS A 32 -4.888 3.425 0.048 1.00 0.00 O ATOM 452 CB CYS A 32 -2.358 1.772 -1.398 1.00 0.00 C ATOM 453 SG CYS A 32 -0.546 1.844 -1.222 1.00 0.00 S ATOM 0 H CYS A 32 -4.270 0.288 -0.936 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.425 1.575 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.625 0.859 -1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.686 2.609 -2.015 1.00 0.00 H new ATOM 458 N THR A 33 -2.807 4.145 0.513 1.00 0.00 N ATOM 459 CA THR A 33 -3.222 5.519 0.769 1.00 0.00 C ATOM 460 C THR A 33 -3.316 6.311 -0.530 1.00 0.00 C ATOM 461 O THR A 33 -4.220 7.127 -0.707 1.00 0.00 O ATOM 462 CB THR A 33 -2.242 6.200 1.726 1.00 0.00 C ATOM 463 OG1 THR A 33 -2.530 7.582 1.839 1.00 0.00 O ATOM 464 CG2 THR A 33 -0.797 6.066 1.297 1.00 0.00 C ATOM 0 H THR A 33 -1.806 3.980 0.619 1.00 0.00 H new ATOM 0 HA THR A 33 -4.210 5.493 1.229 1.00 0.00 H new ATOM 0 HB THR A 33 -2.370 5.691 2.681 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.894 7.999 2.456 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.155 6.571 2.019 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.528 5.011 1.248 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.666 6.520 0.315 1.00 0.00 H new ATOM 472 N GLY A 34 -2.376 6.066 -1.437 1.00 0.00 N ATOM 473 CA GLY A 34 -2.371 6.765 -2.708 1.00 0.00 C ATOM 474 C GLY A 34 -1.569 8.050 -2.661 1.00 0.00 C ATOM 475 O GLY A 34 -1.978 9.066 -3.222 1.00 0.00 O ATOM 0 H GLY A 34 -1.617 5.395 -1.314 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.959 6.111 -3.477 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.397 6.991 -2.998 1.00 0.00 H new ATOM 479 N ARG A 35 -0.422 8.005 -1.990 1.00 0.00 N ATOM 480 CA ARG A 35 0.440 9.176 -1.872 1.00 0.00 C ATOM 481 C ARG A 35 1.745 8.822 -1.168 1.00 0.00 C ATOM 482 O ARG A 35 2.817 9.288 -1.553 1.00 0.00 O ATOM 483 CB ARG A 35 -0.279 10.291 -1.111 1.00 0.00 C ATOM 484 CG ARG A 35 -0.943 9.821 0.173 1.00 0.00 C ATOM 485 CD ARG A 35 -2.116 10.711 0.551 1.00 0.00 C ATOM 486 NE ARG A 35 -2.360 10.714 1.991 1.00 0.00 N ATOM 487 CZ ARG A 35 -3.336 11.403 2.577 1.00 0.00 C ATOM 488 NH1 ARG A 35 -4.161 12.146 1.850 1.00 0.00 N ATOM 489 NH2 ARG A 35 -3.488 11.350 3.893 1.00 0.00 N ATOM 0 H ARG A 35 -0.068 7.171 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 35 0.675 9.526 -2.877 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.437 11.077 -0.873 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.035 10.734 -1.760 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.288 8.794 0.051 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.212 9.817 0.982 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.921 11.729 0.214 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.012 10.369 0.032 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.746 10.155 2.583 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.049 12.191 0.837 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.908 12.672 2.304 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.857 10.781 4.457 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.236 11.878 4.342 1.00 0.00 H new ATOM 503 N SER A 36 1.644 7.995 -0.134 1.00 0.00 N ATOM 504 CA SER A 36 2.815 7.576 0.627 1.00 0.00 C ATOM 505 C SER A 36 2.849 6.059 0.780 1.00 0.00 C ATOM 506 O SER A 36 1.810 5.399 0.760 1.00 0.00 O ATOM 507 CB SER A 36 2.817 8.239 2.006 1.00 0.00 C ATOM 508 OG SER A 36 4.136 8.543 2.424 1.00 0.00 O ATOM 0 H SER A 36 0.763 7.601 0.197 1.00 0.00 H new ATOM 0 HA SER A 36 3.704 7.889 0.080 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.223 9.152 1.975 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.346 7.577 2.732 1.00 0.00 H new ATOM 0 HG SER A 36 4.110 8.967 3.307 1.00 0.00 H new ATOM 514 N CYS A 37 4.050 5.512 0.934 1.00 0.00 N ATOM 515 CA CYS A 37 4.221 4.072 1.091 1.00 0.00 C ATOM 516 C CYS A 37 3.748 3.612 2.468 1.00 0.00 C ATOM 517 O CYS A 37 3.408 2.444 2.658 1.00 0.00 O ATOM 518 CB CYS A 37 5.687 3.686 0.887 1.00 0.00 C ATOM 519 SG CYS A 37 6.310 3.999 -0.796 1.00 0.00 S ATOM 0 H CYS A 37 4.920 6.044 0.953 1.00 0.00 H new ATOM 0 HA CYS A 37 3.613 3.576 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.300 4.239 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.808 2.627 1.117 1.00 0.00 H new ATOM 524 N GLU A 38 3.730 4.535 3.425 1.00 0.00 N ATOM 525 CA GLU A 38 3.299 4.219 4.783 1.00 0.00 C ATOM 526 C GLU A 38 1.882 3.654 4.788 1.00 0.00 C ATOM 527 O GLU A 38 0.939 4.310 4.345 1.00 0.00 O ATOM 528 CB GLU A 38 3.365 5.468 5.664 1.00 0.00 C ATOM 529 CG GLU A 38 4.750 6.090 5.735 1.00 0.00 C ATOM 530 CD GLU A 38 4.854 7.159 6.806 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.790 7.084 7.630 1.00 0.00 O ATOM 532 OE2 GLU A 38 4.001 8.071 6.819 1.00 0.00 O ATOM 0 H GLU A 38 4.008 5.506 3.286 1.00 0.00 H new ATOM 0 HA GLU A 38 3.973 3.462 5.184 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.662 6.209 5.283 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.040 5.209 6.672 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.485 5.310 5.933 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.999 6.525 4.767 1.00 0.00 H new ATOM 539 N CYS A 39 1.740 2.432 5.292 1.00 0.00 N ATOM 540 CA CYS A 39 0.439 1.776 5.355 1.00 0.00 C ATOM 541 C CYS A 39 -0.006 1.585 6.803 1.00 0.00 C ATOM 542 O CYS A 39 0.274 0.555 7.416 1.00 0.00 O ATOM 543 CB CYS A 39 0.492 0.423 4.643 1.00 0.00 C ATOM 544 SG CYS A 39 -1.022 0.009 3.718 1.00 0.00 S ATOM 0 H CYS A 39 2.511 1.876 5.663 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.287 2.415 4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.338 0.419 3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.678 -0.357 5.381 1.00 0.00 H new ATOM 549 N PRO A 40 -0.709 2.581 7.372 1.00 0.00 N ATOM 550 CA PRO A 40 -1.192 2.516 8.755 1.00 0.00 C ATOM 551 C PRO A 40 -1.962 1.231 9.040 1.00 0.00 C ATOM 552 O PRO A 40 -2.780 0.793 8.230 1.00 0.00 O ATOM 553 CB PRO A 40 -2.117 3.729 8.866 1.00 0.00 C ATOM 554 CG PRO A 40 -1.610 4.686 7.844 1.00 0.00 C ATOM 555 CD PRO A 40 -1.088 3.845 6.712 1.00 0.00 C ATOM 0 HA PRO A 40 -0.372 2.522 9.473 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.154 3.455 8.672 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.083 4.162 9.866 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.404 5.350 7.503 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.823 5.317 8.257 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.847 3.686 5.946 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.235 4.315 6.223 1.00 0.00 H new ATOM 563 N SER A 41 -1.695 0.630 10.195 1.00 0.00 N ATOM 564 CA SER A 41 -2.363 -0.605 10.587 1.00 0.00 C ATOM 565 C SER A 41 -3.699 -0.311 11.264 1.00 0.00 C ATOM 566 O SER A 41 -3.934 -0.719 12.402 1.00 0.00 O ATOM 567 CB SER A 41 -1.468 -1.419 11.523 1.00 0.00 C ATOM 568 OG SER A 41 -1.997 -2.715 11.739 1.00 0.00 O ATOM 0 H SER A 41 -1.020 0.979 10.876 1.00 0.00 H new ATOM 0 HA SER A 41 -2.556 -1.187 9.686 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.468 -1.498 11.097 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.368 -0.901 12.477 1.00 0.00 H new ATOM 0 HG SER A 41 -2.872 -2.643 12.175 1.00 0.00 H new ATOM 574 N TYR A 42 -4.570 0.401 10.557 1.00 0.00 N ATOM 575 CA TYR A 42 -5.882 0.751 11.089 1.00 0.00 C ATOM 576 C TYR A 42 -6.845 1.121 9.964 1.00 0.00 C ATOM 577 O TYR A 42 -7.094 2.300 9.710 1.00 0.00 O ATOM 578 CB TYR A 42 -5.762 1.913 12.077 1.00 0.00 C ATOM 579 CG TYR A 42 -6.737 1.832 13.230 1.00 0.00 C ATOM 580 CD1 TYR A 42 -6.293 1.586 14.523 1.00 0.00 C ATOM 581 CD2 TYR A 42 -8.100 2.000 13.025 1.00 0.00 C ATOM 582 CE1 TYR A 42 -7.181 1.511 15.580 1.00 0.00 C ATOM 583 CE2 TYR A 42 -8.994 1.927 14.076 1.00 0.00 C ATOM 584 CZ TYR A 42 -8.530 1.682 15.351 1.00 0.00 C ATOM 585 OH TYR A 42 -9.417 1.608 16.400 1.00 0.00 O ATOM 0 H TYR A 42 -4.391 0.747 9.614 1.00 0.00 H new ATOM 0 HA TYR A 42 -6.279 -0.120 11.610 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.747 1.939 12.472 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.921 2.850 11.543 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.237 1.451 14.706 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.467 2.191 12.028 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -6.820 1.320 16.580 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.051 2.061 13.900 1.00 0.00 H new ATOM 0 HH TYR A 42 -10.328 1.752 16.069 1.00 0.00 H new ATOM 595 N PRO A 43 -7.403 0.113 9.271 1.00 0.00 N ATOM 596 CA PRO A 43 -8.343 0.338 8.168 1.00 0.00 C ATOM 597 C PRO A 43 -9.688 0.868 8.653 1.00 0.00 C ATOM 598 O PRO A 43 -9.837 1.240 9.818 1.00 0.00 O ATOM 599 CB PRO A 43 -8.508 -1.053 7.552 1.00 0.00 C ATOM 600 CG PRO A 43 -8.207 -1.997 8.663 1.00 0.00 C ATOM 601 CD PRO A 43 -7.161 -1.323 9.508 1.00 0.00 C ATOM 0 HA PRO A 43 -7.977 1.088 7.467 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.519 -1.200 7.171 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.827 -1.198 6.714 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.102 -2.210 9.247 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.843 -2.950 8.278 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.269 -1.580 10.562 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.154 -1.615 9.210 1.00 0.00 H new ATOM 609 N GLY A 44 -10.665 0.901 7.753 1.00 0.00 N ATOM 610 CA GLY A 44 -11.985 1.388 8.108 1.00 0.00 C ATOM 611 C GLY A 44 -13.009 0.274 8.199 1.00 0.00 C ATOM 612 O GLY A 44 -14.013 0.285 7.487 1.00 0.00 O ATOM 0 H GLY A 44 -10.566 0.599 6.784 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.932 1.908 9.065 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -12.311 2.118 7.367 1.00 0.00 H new ATOM 616 N ASN A 45 -12.755 -0.691 9.077 1.00 0.00 N ATOM 617 CA ASN A 45 -13.663 -1.818 9.259 1.00 0.00 C ATOM 618 C ASN A 45 -13.501 -2.428 10.647 1.00 0.00 C ATOM 619 O ASN A 45 -14.459 -2.508 11.416 1.00 0.00 O ATOM 620 CB ASN A 45 -13.409 -2.881 8.189 1.00 0.00 C ATOM 621 CG ASN A 45 -14.684 -3.570 7.745 1.00 0.00 C ATOM 622 OD1 ASN A 45 -14.793 -4.795 7.800 1.00 0.00 O ATOM 623 ND2 ASN A 45 -15.658 -2.784 7.300 1.00 0.00 N ATOM 0 H ASN A 45 -11.928 -0.715 9.674 1.00 0.00 H new ATOM 0 HA ASN A 45 -14.684 -1.450 9.161 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -12.930 -2.417 7.326 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -12.714 -3.625 8.578 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -16.539 -3.191 6.987 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -15.525 -1.773 7.272 1.00 0.00 H new ATOM 630 N GLY A 46 -12.283 -2.857 10.962 1.00 0.00 N ATOM 631 CA GLY A 46 -12.019 -3.455 12.257 1.00 0.00 C ATOM 632 C GLY A 46 -12.130 -4.966 12.233 1.00 0.00 C ATOM 633 O GLY A 46 -11.381 -5.629 12.981 1.00 0.00 O ATOM 634 OXT GLY A 46 -12.966 -5.488 11.465 1.00 0.00 O ATOM 0 H GLY A 46 -11.474 -2.801 10.343 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.019 -3.173 12.587 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.721 -3.054 12.988 1.00 0.00 H new TER 638 GLY A 46