USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 75 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 Set 1.1: A 18 HIS : no HD1:sc=-0.00873 X(o=-0.0087,f=-0.057) USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 4 HIS : no HE2:sc= 0.855 K(o=1.3,f=-5.1!) USER MOD Set 2.2: A 26 GLN : amide:sc= 0.482! C(o=1.3!,f=-5.6!) USER MOD Single : A 6 ASN : amide:sc= -1.25 X(o=-1.2,f=-1.2) USER MOD Single : A 11 SER OG : rot 23:sc= 1.24 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 133:sc= 2.36 USER MOD Single : A 14 GLN : amide:sc= 0.767 K(o=0.77,f=-6.2!) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.729 USER MOD Single : A 29 LYS NZ :NH3+ -111:sc= -0.644 (180deg=-1.75!) USER MOD Single : A 35 HIS : no HE2:sc= -0.2 X(o=-0.2,f=-0.68) USER MOD Single : A 36 SER OG : rot 180:sc= 0.0161 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 27 N HIS A 4 -14.621 -1.768 -5.616 1.00 0.00 N ATOM 28 CA HIS A 4 -14.319 -2.194 -4.230 1.00 0.00 C ATOM 29 C HIS A 4 -12.852 -2.002 -3.795 1.00 0.00 C ATOM 30 O HIS A 4 -12.580 -1.934 -2.595 1.00 0.00 O ATOM 31 CB HIS A 4 -14.736 -3.659 -4.047 1.00 0.00 C ATOM 32 CG HIS A 4 -16.256 -3.765 -3.920 1.00 0.00 C ATOM 33 ND1 HIS A 4 -16.938 -3.568 -2.790 1.00 0.00 N ATOM 34 CD2 HIS A 4 -17.130 -3.998 -4.888 1.00 0.00 C ATOM 35 CE1 HIS A 4 -18.234 -3.685 -3.057 1.00 0.00 C ATOM 36 NE2 HIS A 4 -18.347 -3.948 -4.357 1.00 0.00 N ATOM 0 HA HIS A 4 -14.896 -1.535 -3.581 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -14.393 -4.251 -4.896 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -14.260 -4.071 -3.157 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -16.533 -3.363 -1.877 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -16.895 -4.194 -5.924 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -19.045 -3.585 -2.351 1.00 0.00 H new ATOM 40 N PHE A 5 -11.962 -1.963 -4.773 1.00 0.00 N ATOM 41 CA PHE A 5 -10.510 -1.736 -4.599 1.00 0.00 C ATOM 42 C PHE A 5 -9.985 -0.715 -5.635 1.00 0.00 C ATOM 43 O PHE A 5 -9.069 -0.978 -6.415 1.00 0.00 O ATOM 44 CB PHE A 5 -9.755 -3.086 -4.637 1.00 0.00 C ATOM 45 CG PHE A 5 -10.129 -4.026 -5.792 1.00 0.00 C ATOM 46 CD1 PHE A 5 -9.406 -3.982 -7.010 1.00 0.00 C ATOM 47 CD2 PHE A 5 -11.132 -5.006 -5.589 1.00 0.00 C ATOM 48 CE1 PHE A 5 -9.685 -4.918 -8.024 1.00 0.00 C ATOM 49 CE2 PHE A 5 -11.411 -5.943 -6.602 1.00 0.00 C ATOM 50 CZ PHE A 5 -10.678 -5.899 -7.809 1.00 0.00 C ATOM 0 H PHE A 5 -12.225 -2.091 -5.750 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.325 -1.295 -3.620 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.686 -2.882 -4.691 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.933 -3.607 -3.696 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.643 -3.232 -7.160 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.681 -5.034 -4.659 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.144 -4.886 -8.958 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -12.179 -6.689 -6.458 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.880 -6.628 -8.580 1.00 0.00 H new ATOM 52 N ASN A 6 -10.589 0.469 -5.602 1.00 0.00 N ATOM 53 CA ASN A 6 -10.447 1.447 -6.703 1.00 0.00 C ATOM 54 C ASN A 6 -9.107 2.200 -6.678 1.00 0.00 C ATOM 55 O ASN A 6 -8.673 2.693 -5.642 1.00 0.00 O ATOM 56 CB ASN A 6 -11.622 2.419 -6.713 1.00 0.00 C ATOM 57 CG ASN A 6 -11.783 3.215 -5.417 1.00 0.00 C ATOM 58 OD1 ASN A 6 -11.170 4.254 -5.187 1.00 0.00 O ATOM 59 ND2 ASN A 6 -12.626 2.735 -4.538 1.00 0.00 N ATOM 0 H ASN A 6 -11.181 0.784 -4.834 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.453 0.874 -7.630 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -11.497 3.116 -7.542 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -12.540 1.862 -6.901 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.777 3.224 -3.656 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -13.132 1.872 -4.735 1.00 0.00 H new ATOM 63 N ASP A 7 -8.479 2.232 -7.846 1.00 0.00 N ATOM 64 CA ASP A 7 -7.239 3.008 -8.121 1.00 0.00 C ATOM 65 C ASP A 7 -7.391 4.463 -7.645 1.00 0.00 C ATOM 66 O ASP A 7 -8.136 5.248 -8.242 1.00 0.00 O ATOM 67 CB ASP A 7 -6.900 2.991 -9.618 1.00 0.00 C ATOM 68 CG ASP A 7 -6.534 1.629 -10.224 1.00 0.00 C ATOM 69 OD1 ASP A 7 -7.128 0.607 -9.792 1.00 0.00 O ATOM 70 OD2 ASP A 7 -5.792 1.654 -11.229 1.00 0.00 O ATOM 0 H ASP A 7 -8.811 1.713 -8.659 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.426 2.535 -7.571 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.754 3.389 -10.165 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.067 3.674 -9.787 1.00 0.00 H new ATOM 72 N CYS A 8 -6.709 4.770 -6.546 1.00 0.00 N ATOM 73 CA CYS A 8 -6.912 5.975 -5.720 1.00 0.00 C ATOM 74 C CYS A 8 -6.979 7.303 -6.516 1.00 0.00 C ATOM 75 O CYS A 8 -6.029 7.669 -7.195 1.00 0.00 O ATOM 76 CB CYS A 8 -5.789 6.084 -4.692 1.00 0.00 C ATOM 77 SG CYS A 8 -5.935 5.034 -3.205 1.00 0.00 S ATOM 0 H CYS A 8 -5.969 4.168 -6.185 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.887 5.844 -5.250 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.849 5.843 -5.188 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.722 7.123 -4.370 1.00 0.00 H new ATOM 79 N PRO A 9 -8.099 8.024 -6.379 1.00 0.00 N ATOM 80 CA PRO A 9 -8.130 9.476 -6.640 1.00 0.00 C ATOM 81 C PRO A 9 -7.521 10.175 -5.409 1.00 0.00 C ATOM 82 O PRO A 9 -8.212 10.479 -4.439 1.00 0.00 O ATOM 83 CB PRO A 9 -9.608 9.817 -6.808 1.00 0.00 C ATOM 84 CG PRO A 9 -10.284 8.478 -7.111 1.00 0.00 C ATOM 85 CD PRO A 9 -9.468 7.479 -6.291 1.00 0.00 C ATOM 0 HA PRO A 9 -7.568 9.788 -7.520 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.015 10.270 -5.904 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.760 10.530 -7.618 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -11.333 8.481 -6.814 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.255 8.244 -8.175 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.816 7.423 -5.259 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.530 6.472 -6.703 1.00 0.00 H new ATOM 86 N ASP A 10 -6.180 10.214 -5.400 1.00 0.00 N ATOM 87 CA ASP A 10 -5.367 10.525 -4.206 1.00 0.00 C ATOM 88 C ASP A 10 -5.579 11.911 -3.562 1.00 0.00 C ATOM 89 O ASP A 10 -5.234 12.943 -4.140 1.00 0.00 O ATOM 90 CB ASP A 10 -3.879 10.325 -4.485 1.00 0.00 C ATOM 91 CG ASP A 10 -3.449 8.865 -4.631 1.00 0.00 C ATOM 92 OD1 ASP A 10 -3.673 8.325 -5.732 1.00 0.00 O ATOM 93 OD2 ASP A 10 -2.805 8.363 -3.685 1.00 0.00 O ATOM 0 H ASP A 10 -5.619 10.028 -6.231 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.735 9.810 -3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.619 10.860 -5.399 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.307 10.779 -3.676 1.00 0.00 H new ATOM 95 N SER A 11 -6.253 11.873 -2.420 1.00 0.00 N ATOM 96 CA SER A 11 -6.367 12.952 -1.398 1.00 0.00 C ATOM 97 C SER A 11 -6.985 12.369 -0.124 1.00 0.00 C ATOM 98 O SER A 11 -8.154 11.984 -0.138 1.00 0.00 O ATOM 99 CB SER A 11 -7.214 14.134 -1.875 1.00 0.00 C ATOM 100 OG SER A 11 -6.507 14.887 -2.856 1.00 0.00 O ATOM 0 H SER A 11 -6.776 11.041 -2.147 1.00 0.00 H new ATOM 0 HA SER A 11 -5.363 13.331 -1.209 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.153 13.772 -2.293 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.467 14.773 -1.029 1.00 0.00 H new ATOM 0 HG SER A 11 -5.827 14.320 -3.277 1.00 0.00 H new ATOM 103 N HIS A 12 -6.120 12.109 0.853 1.00 0.00 N ATOM 104 CA HIS A 12 -6.355 11.208 2.025 1.00 0.00 C ATOM 105 C HIS A 12 -6.402 9.718 1.635 1.00 0.00 C ATOM 106 O HIS A 12 -5.779 8.884 2.295 1.00 0.00 O ATOM 107 CB HIS A 12 -7.583 11.644 2.855 1.00 0.00 C ATOM 108 CG HIS A 12 -7.913 10.744 4.048 1.00 0.00 C ATOM 109 ND1 HIS A 12 -9.146 10.360 4.393 1.00 0.00 N ATOM 110 CD2 HIS A 12 -7.075 10.222 4.940 1.00 0.00 C ATOM 111 CE1 HIS A 12 -9.070 9.607 5.483 1.00 0.00 C ATOM 112 NE2 HIS A 12 -7.791 9.529 5.825 1.00 0.00 N ATOM 0 H HIS A 12 -5.190 12.528 0.869 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.486 11.316 2.674 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.414 12.657 3.220 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.451 11.682 2.197 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.001 10.339 4.946 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.898 9.143 5.998 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.418 9.024 6.629 1.00 0.00 H new ATOM 116 N THR A 13 -7.022 9.437 0.495 1.00 0.00 N ATOM 117 CA THR A 13 -6.837 8.231 -0.353 1.00 0.00 C ATOM 118 C THR A 13 -5.401 8.110 -0.901 1.00 0.00 C ATOM 119 O THR A 13 -5.150 8.097 -2.102 1.00 0.00 O ATOM 120 CB THR A 13 -7.817 8.298 -1.538 1.00 0.00 C ATOM 121 OG1 THR A 13 -7.869 9.654 -1.994 1.00 0.00 O ATOM 122 CG2 THR A 13 -9.206 7.792 -1.173 1.00 0.00 C ATOM 0 H THR A 13 -7.713 10.075 0.100 1.00 0.00 H new ATOM 0 HA THR A 13 -7.028 7.358 0.271 1.00 0.00 H new ATOM 0 HB THR A 13 -7.459 7.642 -2.331 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.782 9.675 -2.970 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.859 7.861 -2.043 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.141 6.753 -0.849 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.614 8.399 -0.365 1.00 0.00 H new ATOM 125 N GLN A 14 -4.465 8.122 0.036 1.00 0.00 N ATOM 126 CA GLN A 14 -3.010 8.147 -0.199 1.00 0.00 C ATOM 127 C GLN A 14 -2.278 7.001 0.505 1.00 0.00 C ATOM 128 O GLN A 14 -1.998 5.972 -0.110 1.00 0.00 O ATOM 129 CB GLN A 14 -2.444 9.528 0.190 1.00 0.00 C ATOM 130 CG GLN A 14 -2.902 10.627 -0.765 1.00 0.00 C ATOM 131 CD GLN A 14 -2.571 12.022 -0.236 1.00 0.00 C ATOM 132 OE1 GLN A 14 -3.364 12.666 0.430 1.00 0.00 O ATOM 133 NE2 GLN A 14 -1.380 12.505 -0.533 1.00 0.00 N ATOM 0 H GLN A 14 -4.699 8.114 1.029 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.836 7.988 -1.263 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.758 9.775 1.204 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.355 9.484 0.196 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.426 10.485 -1.735 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.977 10.545 -0.922 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.730 11.952 -1.091 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.109 13.432 -0.204 1.00 0.00 H new ATOM 137 N PHE A 15 -2.205 7.122 1.833 1.00 0.00 N ATOM 138 CA PHE A 15 -1.512 6.209 2.783 1.00 0.00 C ATOM 139 C PHE A 15 -0.037 5.844 2.503 1.00 0.00 C ATOM 140 O PHE A 15 0.711 5.526 3.431 1.00 0.00 O ATOM 141 CB PHE A 15 -2.480 5.044 2.958 1.00 0.00 C ATOM 142 CG PHE A 15 -1.987 3.715 3.533 1.00 0.00 C ATOM 143 CD1 PHE A 15 -1.405 2.778 2.658 1.00 0.00 C ATOM 144 CD2 PHE A 15 -2.424 3.318 4.818 1.00 0.00 C ATOM 145 CE1 PHE A 15 -1.263 1.425 3.043 1.00 0.00 C ATOM 146 CE2 PHE A 15 -2.295 1.972 5.213 1.00 0.00 C ATOM 147 CZ PHE A 15 -1.720 1.036 4.316 1.00 0.00 C ATOM 0 H PHE A 15 -2.651 7.902 2.316 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.318 6.725 3.723 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.292 5.391 3.597 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.912 4.833 1.980 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.064 3.096 1.684 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.854 4.043 5.493 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.814 0.706 2.375 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.631 1.656 6.190 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.631 0.002 4.616 1.00 0.00 H new ATOM 149 N CYS A 16 0.363 5.905 1.235 1.00 0.00 N ATOM 150 CA CYS A 16 1.763 5.798 0.796 1.00 0.00 C ATOM 151 C CYS A 16 2.298 7.062 0.094 1.00 0.00 C ATOM 152 O CYS A 16 1.550 7.997 -0.191 1.00 0.00 O ATOM 153 CB CYS A 16 1.917 4.607 -0.154 1.00 0.00 C ATOM 154 SG CYS A 16 1.445 3.028 0.638 1.00 0.00 S ATOM 0 H CYS A 16 -0.289 6.033 0.461 1.00 0.00 H new ATOM 0 HA CYS A 16 2.352 5.664 1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.300 4.767 -1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.951 4.547 -0.494 1.00 0.00 H new ATOM 156 N PHE A 17 3.617 7.080 -0.023 1.00 0.00 N ATOM 157 CA PHE A 17 4.382 8.068 -0.807 1.00 0.00 C ATOM 158 C PHE A 17 4.496 7.607 -2.270 1.00 0.00 C ATOM 159 O PHE A 17 3.618 7.889 -3.083 1.00 0.00 O ATOM 160 CB PHE A 17 5.754 8.301 -0.154 1.00 0.00 C ATOM 161 CG PHE A 17 5.642 8.922 1.248 1.00 0.00 C ATOM 162 CD1 PHE A 17 5.544 8.081 2.380 1.00 0.00 C ATOM 163 CD2 PHE A 17 5.712 10.330 1.387 1.00 0.00 C ATOM 164 CE1 PHE A 17 5.504 8.655 3.672 1.00 0.00 C ATOM 165 CE2 PHE A 17 5.682 10.905 2.679 1.00 0.00 C ATOM 166 CZ PHE A 17 5.584 10.065 3.812 1.00 0.00 C ATOM 0 H PHE A 17 4.213 6.391 0.435 1.00 0.00 H new ATOM 0 HA PHE A 17 3.858 9.024 -0.813 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.286 7.352 -0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.349 8.955 -0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.500 7.009 2.259 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.788 10.960 0.513 1.00 0.00 H new ATOM 0 HE1 PHE A 17 5.413 8.025 4.545 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.734 11.977 2.799 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.570 10.503 4.799 1.00 0.00 H new ATOM 168 N HIS A 18 5.411 6.665 -2.515 1.00 0.00 N ATOM 169 CA HIS A 18 5.663 6.085 -3.857 1.00 0.00 C ATOM 170 C HIS A 18 4.955 4.729 -3.953 1.00 0.00 C ATOM 171 O HIS A 18 5.546 3.681 -4.234 1.00 0.00 O ATOM 172 CB HIS A 18 7.184 5.983 -4.039 1.00 0.00 C ATOM 173 CG HIS A 18 7.929 7.296 -3.763 1.00 0.00 C ATOM 174 ND1 HIS A 18 8.130 8.290 -4.623 1.00 0.00 N ATOM 175 CD2 HIS A 18 8.533 7.615 -2.629 1.00 0.00 C ATOM 176 CE1 HIS A 18 8.882 9.214 -4.029 1.00 0.00 C ATOM 177 NE2 HIS A 18 9.129 8.793 -2.789 1.00 0.00 N ATOM 0 H HIS A 18 6.009 6.273 -1.787 1.00 0.00 H new ATOM 0 HA HIS A 18 5.265 6.706 -4.659 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.569 5.210 -3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.398 5.662 -5.058 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.540 7.020 -1.728 1.00 0.00 H new ATOM 0 HE1 HIS A 18 9.229 10.136 -4.471 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.679 9.287 -2.086 1.00 0.00 H new ATOM 181 N GLY A 19 3.655 4.826 -3.728 1.00 0.00 N ATOM 182 CA GLY A 19 2.746 3.681 -3.646 1.00 0.00 C ATOM 183 C GLY A 19 1.342 4.046 -4.119 1.00 0.00 C ATOM 184 O GLY A 19 0.543 4.598 -3.362 1.00 0.00 O ATOM 0 H GLY A 19 3.186 5.722 -3.593 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.134 2.863 -4.253 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.703 3.322 -2.618 1.00 0.00 H new ATOM 186 N THR A 20 1.094 3.690 -5.362 1.00 0.00 N ATOM 187 CA THR A 20 -0.162 3.965 -6.083 1.00 0.00 C ATOM 188 C THR A 20 -1.296 3.087 -5.526 1.00 0.00 C ATOM 189 O THR A 20 -1.328 1.879 -5.758 1.00 0.00 O ATOM 190 CB THR A 20 0.053 3.710 -7.571 1.00 0.00 C ATOM 191 OG1 THR A 20 0.814 2.536 -7.820 1.00 0.00 O ATOM 192 CG2 THR A 20 0.726 4.951 -8.201 1.00 0.00 C ATOM 0 H THR A 20 1.774 3.184 -5.929 1.00 0.00 H new ATOM 0 HA THR A 20 -0.450 5.007 -5.943 1.00 0.00 H new ATOM 0 HB THR A 20 -0.920 3.541 -8.032 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.923 2.416 -8.786 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.884 4.778 -9.266 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.084 5.821 -8.066 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.686 5.130 -7.716 1.00 0.00 H new ATOM 195 N CYS A 21 -2.022 3.685 -4.594 1.00 0.00 N ATOM 196 CA CYS A 21 -2.997 2.943 -3.781 1.00 0.00 C ATOM 197 C CYS A 21 -4.294 2.555 -4.497 1.00 0.00 C ATOM 198 O CYS A 21 -4.687 3.131 -5.509 1.00 0.00 O ATOM 199 CB CYS A 21 -3.266 3.610 -2.421 1.00 0.00 C ATOM 200 SG CYS A 21 -4.080 5.246 -2.384 1.00 0.00 S ATOM 0 H CYS A 21 -1.961 4.679 -4.376 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.499 1.992 -3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.877 2.925 -1.833 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.310 3.706 -1.906 1.00 0.00 H new ATOM 202 N ARG A 22 -4.814 1.431 -4.029 1.00 0.00 N ATOM 203 CA ARG A 22 -6.181 0.967 -4.325 1.00 0.00 C ATOM 204 C ARG A 22 -7.022 1.027 -3.036 1.00 0.00 C ATOM 205 O ARG A 22 -6.592 0.605 -1.961 1.00 0.00 O ATOM 206 CB ARG A 22 -6.175 -0.453 -4.904 1.00 0.00 C ATOM 207 CG ARG A 22 -5.791 -0.505 -6.390 1.00 0.00 C ATOM 208 CD ARG A 22 -4.301 -0.258 -6.634 1.00 0.00 C ATOM 209 NE ARG A 22 -3.999 -0.166 -8.071 1.00 0.00 N ATOM 210 CZ ARG A 22 -3.582 0.918 -8.726 1.00 0.00 C ATOM 211 NH1 ARG A 22 -3.497 2.111 -8.156 1.00 0.00 N ATOM 212 NH2 ARG A 22 -3.114 0.795 -9.960 1.00 0.00 N ATOM 0 H ARG A 22 -4.297 0.796 -3.421 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.621 1.620 -5.079 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.477 -1.066 -4.334 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.164 -0.893 -4.776 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.063 -1.480 -6.795 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.371 0.240 -6.935 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.998 0.664 -6.137 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.719 -1.066 -6.190 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.121 -1.016 -8.621 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.756 2.228 -7.176 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.172 2.913 -8.697 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.075 -0.124 -10.401 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.793 1.619 -10.468 1.00 0.00 H new ATOM 219 N PHE A 23 -8.099 1.793 -3.153 1.00 0.00 N ATOM 220 CA PHE A 23 -9.002 2.105 -2.042 1.00 0.00 C ATOM 221 C PHE A 23 -10.056 1.002 -1.838 1.00 0.00 C ATOM 222 O PHE A 23 -11.009 0.846 -2.601 1.00 0.00 O ATOM 223 CB PHE A 23 -9.630 3.483 -2.250 1.00 0.00 C ATOM 224 CG PHE A 23 -10.457 3.943 -1.052 1.00 0.00 C ATOM 225 CD1 PHE A 23 -9.821 4.249 0.173 1.00 0.00 C ATOM 226 CD2 PHE A 23 -11.865 4.027 -1.184 1.00 0.00 C ATOM 227 CE1 PHE A 23 -10.597 4.656 1.279 1.00 0.00 C ATOM 228 CE2 PHE A 23 -12.639 4.425 -0.080 1.00 0.00 C ATOM 229 CZ PHE A 23 -12.005 4.740 1.147 1.00 0.00 C ATOM 0 H PHE A 23 -8.378 2.224 -4.034 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.422 2.139 -1.120 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -8.842 4.211 -2.443 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.265 3.458 -3.136 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.747 4.172 0.262 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -12.339 3.787 -2.124 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -10.122 4.901 2.217 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.713 4.490 -0.167 1.00 0.00 H new ATOM 0 HZ PHE A 23 -12.602 5.048 1.992 1.00 0.00 H new ATOM 231 N LEU A 24 -9.810 0.242 -0.782 1.00 0.00 N ATOM 232 CA LEU A 24 -10.692 -0.819 -0.282 1.00 0.00 C ATOM 233 C LEU A 24 -11.887 -0.204 0.452 1.00 0.00 C ATOM 234 O LEU A 24 -11.843 0.057 1.653 1.00 0.00 O ATOM 235 CB LEU A 24 -9.917 -1.775 0.641 1.00 0.00 C ATOM 236 CG LEU A 24 -8.977 -2.801 -0.028 1.00 0.00 C ATOM 237 CD1 LEU A 24 -9.755 -3.781 -0.905 1.00 0.00 C ATOM 238 CD2 LEU A 24 -7.806 -2.171 -0.784 1.00 0.00 C ATOM 0 H LEU A 24 -8.962 0.345 -0.225 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.064 -1.396 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -9.323 -1.172 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.642 -2.324 1.242 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.523 -3.361 0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.063 -4.489 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.478 -4.322 -0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.280 -3.232 -1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.193 -2.957 -1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.188 -1.523 -1.573 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.201 -1.583 -0.093 1.00 0.00 H new ATOM 240 N VAL A 25 -12.955 0.019 -0.318 1.00 0.00 N ATOM 241 CA VAL A 25 -14.148 0.801 0.083 1.00 0.00 C ATOM 242 C VAL A 25 -14.725 0.291 1.420 1.00 0.00 C ATOM 243 O VAL A 25 -14.628 0.969 2.444 1.00 0.00 O ATOM 244 CB VAL A 25 -15.237 0.778 -1.012 1.00 0.00 C ATOM 245 CG1 VAL A 25 -16.440 1.656 -0.662 1.00 0.00 C ATOM 246 CG2 VAL A 25 -14.688 1.272 -2.344 1.00 0.00 C ATOM 0 H VAL A 25 -13.025 -0.347 -1.268 1.00 0.00 H new ATOM 0 HA VAL A 25 -13.824 1.833 0.217 1.00 0.00 H new ATOM 0 HB VAL A 25 -15.555 -0.262 -1.084 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -17.175 1.603 -1.465 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -16.890 1.303 0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -16.113 2.688 -0.537 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.477 1.245 -3.095 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -14.329 2.295 -2.232 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -13.865 0.630 -2.659 1.00 0.00 H new ATOM 248 N GLN A 26 -15.108 -0.981 1.387 1.00 0.00 N ATOM 249 CA GLN A 26 -15.645 -1.758 2.514 1.00 0.00 C ATOM 250 C GLN A 26 -14.779 -1.826 3.798 1.00 0.00 C ATOM 251 O GLN A 26 -15.238 -2.274 4.841 1.00 0.00 O ATOM 252 CB GLN A 26 -16.023 -3.181 2.068 1.00 0.00 C ATOM 253 CG GLN A 26 -14.884 -4.009 1.424 1.00 0.00 C ATOM 254 CD GLN A 26 -14.410 -3.474 0.059 1.00 0.00 C ATOM 255 OE1 GLN A 26 -15.135 -2.863 -0.709 1.00 0.00 O ATOM 256 NE2 GLN A 26 -13.124 -3.581 -0.199 1.00 0.00 N ATOM 0 H GLN A 26 -15.052 -1.533 0.531 1.00 0.00 H new ATOM 0 HA GLN A 26 -16.525 -1.187 2.810 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -16.398 -3.726 2.935 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -16.845 -3.112 1.355 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -14.035 -4.032 2.107 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -15.222 -5.038 1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -12.516 -4.091 0.442 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.735 -3.154 -1.040 1.00 0.00 H new ATOM 260 N GLU A 27 -13.519 -1.437 3.649 1.00 0.00 N ATOM 261 CA GLU A 27 -12.498 -1.424 4.726 1.00 0.00 C ATOM 262 C GLU A 27 -12.021 -0.010 5.130 1.00 0.00 C ATOM 263 O GLU A 27 -11.183 0.133 6.012 1.00 0.00 O ATOM 264 CB GLU A 27 -11.300 -2.215 4.214 1.00 0.00 C ATOM 265 CG GLU A 27 -11.559 -3.728 4.255 1.00 0.00 C ATOM 266 CD GLU A 27 -10.813 -4.413 3.113 1.00 0.00 C ATOM 267 OE1 GLU A 27 -9.624 -4.758 3.312 1.00 0.00 O ATOM 268 OE2 GLU A 27 -11.427 -4.524 2.024 1.00 0.00 O ATOM 0 H GLU A 27 -13.154 -1.109 2.755 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.951 -1.855 5.618 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.074 -1.912 3.192 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.423 -1.979 4.818 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.232 -4.136 5.211 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -12.628 -3.925 4.173 1.00 0.00 H new ATOM 270 N ASP A 28 -12.456 0.991 4.368 1.00 0.00 N ATOM 271 CA ASP A 28 -12.015 2.408 4.394 1.00 0.00 C ATOM 272 C ASP A 28 -10.497 2.624 4.290 1.00 0.00 C ATOM 273 O ASP A 28 -9.996 3.712 4.535 1.00 0.00 O ATOM 274 CB ASP A 28 -12.681 3.146 5.561 1.00 0.00 C ATOM 275 CG ASP A 28 -12.260 2.668 6.963 1.00 0.00 C ATOM 276 OD1 ASP A 28 -11.190 3.133 7.421 1.00 0.00 O ATOM 277 OD2 ASP A 28 -13.054 1.919 7.560 1.00 0.00 O ATOM 0 H ASP A 28 -13.176 0.836 3.663 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.366 2.864 3.468 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -12.456 4.209 5.474 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.762 3.040 5.468 1.00 0.00 H new ATOM 279 N LYS A 29 -9.874 1.675 3.609 1.00 0.00 N ATOM 280 CA LYS A 29 -8.407 1.512 3.616 1.00 0.00 C ATOM 281 C LYS A 29 -7.792 1.669 2.209 1.00 0.00 C ATOM 282 O LYS A 29 -8.157 0.931 1.292 1.00 0.00 O ATOM 283 CB LYS A 29 -8.061 0.135 4.202 1.00 0.00 C ATOM 284 CG LYS A 29 -6.558 -0.007 4.478 1.00 0.00 C ATOM 285 CD LYS A 29 -6.190 -1.446 4.805 1.00 0.00 C ATOM 286 CE LYS A 29 -4.681 -1.618 4.987 1.00 0.00 C ATOM 287 NZ LYS A 29 -3.969 -1.357 3.724 1.00 0.00 N ATOM 0 H LYS A 29 -10.361 0.989 3.032 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.980 2.302 4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.616 -0.016 5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.378 -0.645 3.510 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.993 0.326 3.607 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.276 0.641 5.308 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.704 -1.755 5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.537 -2.101 4.006 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.323 -0.937 5.759 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.464 -2.630 5.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.569 -2.246 3.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.633 -0.966 3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.202 -0.675 3.892 1.00 0.00 H new ATOM 291 N PRO A 30 -6.857 2.604 2.034 1.00 0.00 N ATOM 292 CA PRO A 30 -5.915 2.567 0.899 1.00 0.00 C ATOM 293 C PRO A 30 -4.850 1.480 1.137 1.00 0.00 C ATOM 294 O PRO A 30 -4.430 1.265 2.267 1.00 0.00 O ATOM 295 CB PRO A 30 -5.260 3.955 0.883 1.00 0.00 C ATOM 296 CG PRO A 30 -6.195 4.844 1.697 1.00 0.00 C ATOM 297 CD PRO A 30 -6.805 3.900 2.734 1.00 0.00 C ATOM 0 HA PRO A 30 -6.410 2.336 -0.044 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.263 3.926 1.322 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.149 4.327 -0.135 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.653 5.661 2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -6.963 5.294 1.068 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.194 3.845 3.635 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.797 4.230 3.042 1.00 0.00 H new ATOM 298 N ALA A 31 -4.609 0.681 0.102 1.00 0.00 N ATOM 299 CA ALA A 31 -3.455 -0.249 0.064 1.00 0.00 C ATOM 300 C ALA A 31 -2.720 -0.179 -1.281 1.00 0.00 C ATOM 301 O ALA A 31 -3.351 -0.153 -2.344 1.00 0.00 O ATOM 302 CB ALA A 31 -3.933 -1.675 0.358 1.00 0.00 C ATOM 0 H ALA A 31 -5.194 0.650 -0.733 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.743 0.051 0.832 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.083 -2.357 0.329 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.392 -1.708 1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.664 -1.975 -0.392 1.00 0.00 H new ATOM 304 N CYS A 32 -1.397 -0.250 -1.226 1.00 0.00 N ATOM 305 CA CYS A 32 -0.539 0.372 -2.258 1.00 0.00 C ATOM 306 C CYS A 32 0.171 -0.607 -3.197 1.00 0.00 C ATOM 307 O CYS A 32 0.812 -1.567 -2.764 1.00 0.00 O ATOM 308 CB CYS A 32 0.518 1.240 -1.579 1.00 0.00 C ATOM 309 SG CYS A 32 -0.181 2.508 -0.461 1.00 0.00 S ATOM 0 H CYS A 32 -0.884 -0.728 -0.485 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.219 0.952 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.192 0.599 -1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.117 1.733 -2.344 1.00 0.00 H new ATOM 311 N VAL A 33 0.158 -0.222 -4.467 1.00 0.00 N ATOM 312 CA VAL A 33 1.120 -0.719 -5.464 1.00 0.00 C ATOM 313 C VAL A 33 2.409 0.112 -5.292 1.00 0.00 C ATOM 314 O VAL A 33 2.472 1.262 -5.732 1.00 0.00 O ATOM 315 CB VAL A 33 0.538 -0.594 -6.895 1.00 0.00 C ATOM 316 CG1 VAL A 33 1.541 -1.035 -7.971 1.00 0.00 C ATOM 317 CG2 VAL A 33 -0.730 -1.433 -7.055 1.00 0.00 C ATOM 0 H VAL A 33 -0.517 0.444 -4.843 1.00 0.00 H new ATOM 0 HA VAL A 33 1.334 -1.777 -5.315 1.00 0.00 H new ATOM 0 HB VAL A 33 0.308 0.463 -7.031 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.087 -0.929 -8.956 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.434 -0.412 -7.914 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.815 -2.077 -7.808 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.113 -1.323 -8.070 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.499 -2.481 -6.866 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.483 -1.093 -6.344 1.00 0.00 H new ATOM 319 N CYS A 34 3.336 -0.396 -4.481 1.00 0.00 N ATOM 320 CA CYS A 34 4.682 0.207 -4.382 1.00 0.00 C ATOM 321 C CYS A 34 5.355 0.299 -5.751 1.00 0.00 C ATOM 322 O CYS A 34 5.327 -0.656 -6.539 1.00 0.00 O ATOM 323 CB CYS A 34 5.608 -0.571 -3.432 1.00 0.00 C ATOM 324 SG CYS A 34 5.273 -0.492 -1.634 1.00 0.00 S ATOM 0 H CYS A 34 3.192 -1.212 -3.887 1.00 0.00 H new ATOM 0 HA CYS A 34 4.527 1.207 -3.978 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.583 -1.620 -3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.626 -0.217 -3.596 1.00 0.00 H new ATOM 326 N HIS A 35 5.843 1.492 -6.052 1.00 0.00 N ATOM 327 CA HIS A 35 6.590 1.778 -7.298 1.00 0.00 C ATOM 328 C HIS A 35 7.801 0.841 -7.462 1.00 0.00 C ATOM 329 O HIS A 35 8.352 0.331 -6.497 1.00 0.00 O ATOM 330 CB HIS A 35 7.101 3.221 -7.302 1.00 0.00 C ATOM 331 CG HIS A 35 6.090 4.362 -7.467 1.00 0.00 C ATOM 332 ND1 HIS A 35 6.448 5.603 -7.775 1.00 0.00 N ATOM 333 CD2 HIS A 35 4.779 4.371 -7.204 1.00 0.00 C ATOM 334 CE1 HIS A 35 5.377 6.381 -7.697 1.00 0.00 C ATOM 335 NE2 HIS A 35 4.344 5.617 -7.379 1.00 0.00 N ATOM 0 H HIS A 35 5.739 2.304 -5.444 1.00 0.00 H new ATOM 0 HA HIS A 35 5.896 1.619 -8.123 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.634 3.385 -6.365 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.833 3.310 -8.105 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.388 5.907 -8.029 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.182 3.522 -6.904 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.352 7.448 -7.863 1.00 0.00 H new ATOM 339 N SER A 36 8.207 0.678 -8.717 1.00 0.00 N ATOM 340 CA SER A 36 9.370 -0.148 -9.146 1.00 0.00 C ATOM 341 C SER A 36 10.588 -0.041 -8.230 1.00 0.00 C ATOM 342 O SER A 36 11.185 1.022 -8.069 1.00 0.00 O ATOM 343 CB SER A 36 9.770 0.257 -10.564 1.00 0.00 C ATOM 344 OG SER A 36 8.624 0.218 -11.414 1.00 0.00 O ATOM 0 H SER A 36 7.732 1.124 -9.501 1.00 0.00 H new ATOM 0 HA SER A 36 9.045 -1.187 -9.099 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.198 1.259 -10.560 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.539 -0.417 -10.942 1.00 0.00 H new ATOM 0 HG SER A 36 8.882 0.480 -12.323 1.00 0.00 H new ATOM 347 N GLY A 37 10.780 -1.118 -7.461 1.00 0.00 N ATOM 348 CA GLY A 37 11.931 -1.318 -6.569 1.00 0.00 C ATOM 349 C GLY A 37 11.851 -0.638 -5.188 1.00 0.00 C ATOM 350 O GLY A 37 12.825 -0.650 -4.443 1.00 0.00 O ATOM 0 H GLY A 37 10.122 -1.897 -7.440 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.063 -2.389 -6.416 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.825 -0.956 -7.077 1.00 0.00 H new ATOM 352 N TYR A 38 10.680 -0.121 -4.848 1.00 0.00 N ATOM 353 CA TYR A 38 10.419 0.459 -3.518 1.00 0.00 C ATOM 354 C TYR A 38 9.887 -0.560 -2.512 1.00 0.00 C ATOM 355 O TYR A 38 8.981 -1.351 -2.781 1.00 0.00 O ATOM 356 CB TYR A 38 9.440 1.636 -3.584 1.00 0.00 C ATOM 357 CG TYR A 38 10.104 2.890 -4.153 1.00 0.00 C ATOM 358 CD1 TYR A 38 10.122 3.070 -5.557 1.00 0.00 C ATOM 359 CD2 TYR A 38 10.410 3.936 -3.265 1.00 0.00 C ATOM 360 CE1 TYR A 38 10.386 4.358 -6.081 1.00 0.00 C ATOM 361 CE2 TYR A 38 10.687 5.218 -3.799 1.00 0.00 C ATOM 362 CZ TYR A 38 10.627 5.423 -5.187 1.00 0.00 C ATOM 363 OH TYR A 38 10.519 6.699 -5.659 1.00 0.00 O ATOM 0 H TYR A 38 9.878 -0.087 -5.478 1.00 0.00 H new ATOM 0 HA TYR A 38 11.392 0.810 -3.174 1.00 0.00 H new ATOM 0 HB2 TYR A 38 8.585 1.364 -4.203 1.00 0.00 H new ATOM 0 HB3 TYR A 38 9.057 1.848 -2.586 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.937 2.237 -6.219 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.433 3.766 -2.199 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.403 4.523 -7.148 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.943 6.035 -3.141 1.00 0.00 H new ATOM 0 HH TYR A 38 10.710 7.332 -4.936 1.00 0.00 H new ATOM 366 N VAL A 39 10.485 -0.482 -1.328 1.00 0.00 N ATOM 367 CA VAL A 39 10.007 -1.186 -0.116 1.00 0.00 C ATOM 368 C VAL A 39 9.450 -0.221 0.928 1.00 0.00 C ATOM 369 O VAL A 39 9.646 1.005 0.886 1.00 0.00 O ATOM 370 CB VAL A 39 11.091 -2.114 0.498 1.00 0.00 C ATOM 371 CG1 VAL A 39 11.395 -3.290 -0.436 1.00 0.00 C ATOM 372 CG2 VAL A 39 12.381 -1.400 0.908 1.00 0.00 C ATOM 0 H VAL A 39 11.325 0.074 -1.168 1.00 0.00 H new ATOM 0 HA VAL A 39 9.186 -1.824 -0.442 1.00 0.00 H new ATOM 0 HB VAL A 39 10.658 -2.487 1.426 1.00 0.00 H new ATOM 0 HG11 VAL A 39 12.157 -3.926 0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 39 10.487 -3.871 -0.597 1.00 0.00 H new ATOM 0 HG13 VAL A 39 11.758 -2.911 -1.391 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.080 -2.124 1.326 1.00 0.00 H new ATOM 0 HG22 VAL A 39 12.828 -0.926 0.034 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.154 -0.640 1.656 1.00 0.00 H new ATOM 374 N GLY A 40 8.646 -0.807 1.808 1.00 0.00 N ATOM 375 CA GLY A 40 8.040 -0.106 2.946 1.00 0.00 C ATOM 376 C GLY A 40 6.503 -0.155 2.886 1.00 0.00 C ATOM 377 O GLY A 40 5.918 -0.089 1.812 1.00 0.00 O ATOM 0 H GLY A 40 8.391 -1.793 1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.383 -0.557 3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.372 0.932 2.954 1.00 0.00 H new ATOM 379 N ALA A 41 5.891 -0.104 4.066 1.00 0.00 N ATOM 380 CA ALA A 41 4.413 -0.040 4.197 1.00 0.00 C ATOM 381 C ALA A 41 3.840 1.248 3.588 1.00 0.00 C ATOM 382 O ALA A 41 2.838 1.220 2.876 1.00 0.00 O ATOM 383 CB ALA A 41 4.017 -0.153 5.672 1.00 0.00 C ATOM 0 H ALA A 41 6.387 -0.105 4.958 1.00 0.00 H new ATOM 0 HA ALA A 41 3.991 -0.878 3.642 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.932 -0.105 5.762 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.373 -1.102 6.073 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.464 0.668 6.233 1.00 0.00 H new ATOM 385 N ARG A 42 4.636 2.310 3.708 1.00 0.00 N ATOM 386 CA ARG A 42 4.351 3.653 3.165 1.00 0.00 C ATOM 387 C ARG A 42 4.932 3.835 1.748 1.00 0.00 C ATOM 388 O ARG A 42 4.951 4.947 1.217 1.00 0.00 O ATOM 389 CB ARG A 42 4.967 4.734 4.069 1.00 0.00 C ATOM 390 CG ARG A 42 4.699 4.681 5.584 1.00 0.00 C ATOM 391 CD ARG A 42 5.464 3.597 6.349 1.00 0.00 C ATOM 392 NE ARG A 42 6.872 3.513 5.894 1.00 0.00 N ATOM 393 CZ ARG A 42 7.599 2.404 5.751 1.00 0.00 C ATOM 394 NH1 ARG A 42 7.305 1.273 6.382 1.00 0.00 N ATOM 395 NH2 ARG A 42 8.798 2.487 5.183 1.00 0.00 N ATOM 0 H ARG A 42 5.528 2.266 4.201 1.00 0.00 H new ATOM 0 HA ARG A 42 3.266 3.752 3.124 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.047 4.707 3.925 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.621 5.702 3.707 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.949 5.651 6.014 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.631 4.528 5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.436 3.814 7.417 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.975 2.633 6.206 1.00 0.00 H new ATOM 0 HE ARG A 42 7.333 4.394 5.667 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.497 1.231 7.003 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.887 0.447 6.245 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.150 3.390 4.864 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.366 1.648 5.066 1.00 0.00 H new ATOM 402 N CYS A 43 5.464 2.746 1.172 1.00 0.00 N ATOM 403 CA CYS A 43 6.247 2.702 -0.081 1.00 0.00 C ATOM 404 C CYS A 43 7.187 3.902 -0.244 1.00 0.00 C ATOM 405 O CYS A 43 6.877 4.912 -0.870 1.00 0.00 O ATOM 406 CB CYS A 43 5.312 2.575 -1.285 1.00 0.00 C ATOM 407 SG CYS A 43 4.143 1.168 -1.302 1.00 0.00 S ATOM 0 H CYS A 43 5.356 1.821 1.587 1.00 0.00 H new ATOM 0 HA CYS A 43 6.885 1.820 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.732 3.495 -1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.927 2.513 -2.183 1.00 0.00 H new ATOM 409 N GLU A 44 8.269 3.836 0.526 1.00 0.00 N ATOM 410 CA GLU A 44 9.207 4.965 0.648 1.00 0.00 C ATOM 411 C GLU A 44 10.658 4.660 0.231 1.00 0.00 C ATOM 412 O GLU A 44 11.330 5.507 -0.347 1.00 0.00 O ATOM 413 CB GLU A 44 9.130 5.527 2.086 1.00 0.00 C ATOM 414 CG GLU A 44 9.936 6.816 2.305 1.00 0.00 C ATOM 415 CD GLU A 44 9.370 8.036 1.567 1.00 0.00 C ATOM 416 OE1 GLU A 44 9.772 8.252 0.399 1.00 0.00 O ATOM 417 OE2 GLU A 44 8.621 8.781 2.231 1.00 0.00 O ATOM 0 H GLU A 44 8.524 3.017 1.077 1.00 0.00 H new ATOM 0 HA GLU A 44 8.887 5.717 -0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 44 8.086 5.719 2.333 1.00 0.00 H new ATOM 0 HB3 GLU A 44 9.487 4.767 2.780 1.00 0.00 H new ATOM 0 HG2 GLU A 44 9.972 7.034 3.372 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.963 6.651 1.979 1.00 0.00 H new ATOM 419 N HIS A 45 11.119 3.440 0.493 1.00 0.00 N ATOM 420 CA HIS A 45 12.561 3.142 0.480 1.00 0.00 C ATOM 421 C HIS A 45 12.932 2.339 -0.775 1.00 0.00 C ATOM 422 O HIS A 45 12.595 1.155 -0.883 1.00 0.00 O ATOM 423 CB HIS A 45 12.970 2.361 1.732 1.00 0.00 C ATOM 424 CG HIS A 45 12.588 3.077 3.027 1.00 0.00 C ATOM 425 ND1 HIS A 45 12.661 4.380 3.295 1.00 0.00 N ATOM 426 CD2 HIS A 45 12.062 2.473 4.074 1.00 0.00 C ATOM 427 CE1 HIS A 45 12.182 4.575 4.516 1.00 0.00 C ATOM 428 NE2 HIS A 45 11.813 3.394 5.002 1.00 0.00 N ATOM 0 H HIS A 45 10.525 2.642 0.716 1.00 0.00 H new ATOM 0 HA HIS A 45 13.098 4.090 0.470 1.00 0.00 H new ATOM 0 HB2 HIS A 45 12.498 1.379 1.712 1.00 0.00 H new ATOM 0 HB3 HIS A 45 14.048 2.197 1.717 1.00 0.00 H new ATOM 0 HD2 HIS A 45 11.867 1.415 4.163 1.00 0.00 H new ATOM 0 HE1 HIS A 45 12.105 5.524 5.025 1.00 0.00 H new ATOM 0 HE2 HIS A 45 11.410 3.224 5.923 1.00 0.00 H new ATOM 432 N ALA A 46 13.529 3.009 -1.746 1.00 0.00 N ATOM 433 CA ALA A 46 14.028 2.328 -2.964 1.00 0.00 C ATOM 434 C ALA A 46 15.208 1.406 -2.644 1.00 0.00 C ATOM 435 O ALA A 46 16.264 1.825 -2.162 1.00 0.00 O ATOM 436 CB ALA A 46 14.363 3.322 -4.074 1.00 0.00 C ATOM 0 H ALA A 46 13.687 4.017 -1.731 1.00 0.00 H new ATOM 0 HA ALA A 46 13.220 1.700 -3.340 1.00 0.00 H new ATOM 0 HB1 ALA A 46 14.725 2.782 -4.949 1.00 0.00 H new ATOM 0 HB2 ALA A 46 13.469 3.885 -4.340 1.00 0.00 H new ATOM 0 HB3 ALA A 46 15.135 4.009 -3.727 1.00 0.00 H new ATOM 438 N ASP A 47 14.929 0.130 -2.848 1.00 0.00 N ATOM 439 CA ASP A 47 15.760 -0.977 -2.343 1.00 0.00 C ATOM 440 C ASP A 47 17.021 -1.157 -3.210 1.00 0.00 C ATOM 441 O ASP A 47 16.980 -1.780 -4.272 1.00 0.00 O ATOM 442 CB ASP A 47 14.948 -2.268 -2.259 1.00 0.00 C ATOM 443 CG ASP A 47 15.579 -3.331 -1.344 1.00 0.00 C ATOM 444 OD1 ASP A 47 16.799 -3.199 -1.062 1.00 0.00 O ATOM 445 OD2 ASP A 47 14.802 -4.168 -0.846 1.00 0.00 O ATOM 0 H ASP A 47 14.112 -0.182 -3.374 1.00 0.00 H new ATOM 0 HA ASP A 47 16.089 -0.727 -1.334 1.00 0.00 H new ATOM 0 HB2 ASP A 47 13.947 -2.035 -1.896 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.835 -2.683 -3.261 1.00 0.00 H new