USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 :FLIP no HD1:sc= -5.18! C(o=-23!,f=-18!) USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -6.94! C(o=-18!,f=-22!) USER MOD Set 1.4: A 38 TYR OH : rot 70:sc= -5.62! USER MOD Single : A 4 HIS : no HD1:sc=-0.00787 X(o=-0.0079,f=0) USER MOD Single : A 6 ASN : amide:sc=-0.000462 X(o=-0.00046,f=-0.46) USER MOD Single : A 11 SER OG : rot -8:sc= 0.517 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.846 F(o=-1.9,f=-0.85) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.184 K(o=-0.18,f=-2.2!) USER MOD Single : A 26 GLN : amide:sc= -1.65! C(o=-1.7!,f=-4.4!) USER MOD Single : A 29 LYS NZ :NH3+ 150:sc= -0.578 (180deg=-1.03) USER MOD Single : A 36 SER OG : rot -96:sc= -0.174 USER MOD Single : A 45 HIS : no HD1:sc= -0.0199 X(o=-0.02,f=0) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -0.395 12.141 5.594 1.00 0.00 N ATOM 45 CA HIS A 4 -0.865 13.151 4.660 1.00 0.00 C ATOM 46 C HIS A 4 -0.661 12.659 3.226 1.00 0.00 C ATOM 47 O HIS A 4 0.290 13.063 2.557 1.00 0.00 O ATOM 48 CB HIS A 4 -0.188 14.497 4.928 1.00 0.00 C ATOM 49 CG HIS A 4 -1.032 15.693 4.560 1.00 0.00 C ATOM 50 ND1 HIS A 4 -0.859 16.938 5.138 1.00 0.00 N ATOM 51 CD2 HIS A 4 -2.055 15.822 3.667 1.00 0.00 C ATOM 52 CE1 HIS A 4 -1.744 17.771 4.610 1.00 0.00 C ATOM 53 NE2 HIS A 4 -2.484 17.077 3.698 1.00 0.00 N ATOM 0 HA HIS A 4 -1.933 13.314 4.802 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.069 14.558 5.985 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.747 14.539 4.369 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.449 15.035 3.041 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -1.859 18.816 4.858 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.242 17.460 3.133 1.00 0.00 H new ATOM 61 N PHE A 5 -1.568 11.795 2.795 1.00 0.00 N ATOM 62 CA PHE A 5 -1.500 11.243 1.452 1.00 0.00 C ATOM 63 C PHE A 5 -2.727 11.644 0.633 1.00 0.00 C ATOM 64 O PHE A 5 -3.733 12.082 1.188 1.00 0.00 O ATOM 65 CB PHE A 5 -1.470 9.720 1.596 1.00 0.00 C ATOM 66 CG PHE A 5 -1.997 9.212 2.938 1.00 0.00 C ATOM 67 CD1 PHE A 5 -1.255 9.375 4.066 1.00 0.00 C ATOM 68 CD2 PHE A 5 -3.207 8.595 3.005 1.00 0.00 C ATOM 69 CE1 PHE A 5 -1.744 8.902 5.313 1.00 0.00 C ATOM 70 CE2 PHE A 5 -3.697 8.121 4.251 1.00 0.00 C ATOM 71 CZ PHE A 5 -2.955 8.285 5.379 1.00 0.00 C ATOM 0 H PHE A 5 -2.355 11.463 3.353 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.616 11.620 0.938 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.061 9.278 0.794 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.445 9.373 1.465 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.294 9.864 4.014 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.796 8.465 2.109 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.155 9.032 6.209 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.658 7.631 4.303 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.327 7.926 6.327 1.00 0.00 H new ATOM 81 N ASN A 6 -2.603 11.479 -0.677 1.00 0.00 N ATOM 82 CA ASN A 6 -3.690 11.818 -1.579 1.00 0.00 C ATOM 83 C ASN A 6 -3.770 10.770 -2.691 1.00 0.00 C ATOM 84 O ASN A 6 -4.754 10.038 -2.790 1.00 0.00 O ATOM 85 CB ASN A 6 -3.460 13.182 -2.232 1.00 0.00 C ATOM 86 CG ASN A 6 -4.695 13.631 -3.016 1.00 0.00 C ATOM 87 OD1 ASN A 6 -5.827 13.458 -2.594 1.00 0.00 O ATOM 88 ND2 ASN A 6 -4.415 14.214 -4.178 1.00 0.00 N ATOM 0 H ASN A 6 -1.767 11.115 -1.134 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.612 11.847 -0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.223 13.920 -1.466 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.600 13.129 -2.900 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.171 14.548 -4.776 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.445 14.327 -4.471 1.00 0.00 H new ATOM 95 N ASP A 7 -2.721 10.730 -3.500 1.00 0.00 N ATOM 96 CA ASP A 7 -2.660 9.783 -4.601 1.00 0.00 C ATOM 97 C ASP A 7 -2.744 8.360 -4.048 1.00 0.00 C ATOM 98 O ASP A 7 -3.317 8.136 -2.983 1.00 0.00 O ATOM 99 CB ASP A 7 -1.342 9.915 -5.367 1.00 0.00 C ATOM 100 CG ASP A 7 -0.882 11.353 -5.618 1.00 0.00 C ATOM 101 OD1 ASP A 7 -1.801 12.154 -6.042 1.00 0.00 O ATOM 102 OD2 ASP A 7 0.295 11.690 -5.421 1.00 0.00 O ATOM 0 H ASP A 7 -1.907 11.338 -3.415 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.492 9.993 -5.274 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.563 9.392 -4.813 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.445 9.409 -6.327 1.00 0.00 H new ATOM 107 N CYS A 8 -2.165 7.433 -4.797 1.00 0.00 N ATOM 108 CA CYS A 8 -2.168 6.036 -4.396 1.00 0.00 C ATOM 109 C CYS A 8 -1.654 5.198 -5.569 1.00 0.00 C ATOM 110 O CYS A 8 -0.710 4.425 -5.416 1.00 0.00 O ATOM 111 CB CYS A 8 -3.555 5.583 -3.935 1.00 0.00 C ATOM 112 SG CYS A 8 -4.154 4.036 -4.709 1.00 0.00 S ATOM 0 H CYS A 8 -1.690 7.622 -5.680 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.510 5.900 -3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.537 5.448 -2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.270 6.378 -4.145 1.00 0.00 H new ATOM 117 N PRO A 9 -2.316 5.385 -6.742 1.00 0.00 N ATOM 118 CA PRO A 9 -1.935 4.656 -7.940 1.00 0.00 C ATOM 119 C PRO A 9 -0.644 5.218 -8.537 1.00 0.00 C ATOM 120 O PRO A 9 -0.536 6.421 -8.772 1.00 0.00 O ATOM 121 CB PRO A 9 -3.127 4.784 -8.873 1.00 0.00 C ATOM 122 CG PRO A 9 -3.938 5.962 -8.356 1.00 0.00 C ATOM 123 CD PRO A 9 -3.438 6.293 -6.960 1.00 0.00 C ATOM 0 HA PRO A 9 -1.712 3.608 -7.742 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.803 4.954 -9.900 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.722 3.871 -8.874 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.826 6.822 -9.016 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.999 5.714 -8.333 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.124 7.334 -6.889 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.219 6.144 -6.214 1.00 0.00 H new ATOM 131 N ASP A 10 0.304 4.322 -8.767 1.00 0.00 N ATOM 132 CA ASP A 10 1.584 4.712 -9.333 1.00 0.00 C ATOM 133 C ASP A 10 1.887 3.838 -10.551 1.00 0.00 C ATOM 134 O ASP A 10 3.047 3.661 -10.919 1.00 0.00 O ATOM 135 CB ASP A 10 2.715 4.522 -8.321 1.00 0.00 C ATOM 136 CG ASP A 10 3.359 5.816 -7.818 1.00 0.00 C ATOM 137 OD1 ASP A 10 4.153 6.391 -8.658 1.00 0.00 O ATOM 138 OD2 ASP A 10 3.114 6.252 -6.685 1.00 0.00 O ATOM 0 H ASP A 10 0.211 3.325 -8.571 1.00 0.00 H new ATOM 0 HA ASP A 10 1.522 5.764 -9.611 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.327 3.971 -7.465 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.488 3.902 -8.775 1.00 0.00 H new ATOM 143 N SER A 11 0.823 3.315 -11.143 1.00 0.00 N ATOM 144 CA SER A 11 0.961 2.463 -12.312 1.00 0.00 C ATOM 145 C SER A 11 1.705 1.179 -11.939 1.00 0.00 C ATOM 146 O SER A 11 2.817 0.942 -12.409 1.00 0.00 O ATOM 147 CB SER A 11 1.693 3.192 -13.441 1.00 0.00 C ATOM 148 OG SER A 11 3.107 3.163 -13.267 1.00 0.00 O ATOM 0 H SER A 11 -0.138 3.465 -10.835 1.00 0.00 H new ATOM 0 HA SER A 11 -0.037 2.207 -12.668 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.436 2.733 -14.396 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.354 4.227 -13.484 1.00 0.00 H new ATOM 0 HG SER A 11 3.321 2.783 -12.389 1.00 0.00 H new ATOM 154 N HIS A 12 1.061 0.382 -11.099 1.00 0.00 N ATOM 155 CA HIS A 12 1.647 -0.872 -10.658 1.00 0.00 C ATOM 156 C HIS A 12 2.972 -0.596 -9.943 1.00 0.00 C ATOM 157 O HIS A 12 4.013 -0.468 -10.585 1.00 0.00 O ATOM 158 CB HIS A 12 1.797 -1.843 -11.830 1.00 0.00 C ATOM 159 CG HIS A 12 0.844 -1.580 -12.972 1.00 0.00 C ATOM 160 ND1 HIS A 12 0.978 -0.800 -14.083 1.00 0.00 N flip ATOM 161 CD2 HIS A 12 -0.413 -2.152 -13.046 1.00 0.00 C flip ATOM 162 CE1 HIS A 12 -0.136 -0.891 -14.797 1.00 0.00 C flip ATOM 163 NE2 HIS A 12 -1.000 -1.730 -14.156 1.00 0.00 N flip ATOM 0 H HIS A 12 0.138 0.581 -10.712 1.00 0.00 H new ATOM 0 HA HIS A 12 0.982 -1.357 -9.943 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.819 -1.790 -12.204 1.00 0.00 H new ATOM 0 HB3 HIS A 12 1.643 -2.860 -11.468 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.843 -2.828 -12.322 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.328 -0.385 -15.731 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.934 -1.987 -14.475 1.00 0.00 H new ATOM 171 N THR A 13 2.889 -0.510 -8.623 1.00 0.00 N ATOM 172 CA THR A 13 4.068 -0.252 -7.815 1.00 0.00 C ATOM 173 C THR A 13 3.692 -0.176 -6.333 1.00 0.00 C ATOM 174 O THR A 13 2.719 0.482 -5.969 1.00 0.00 O ATOM 175 CB THR A 13 4.730 1.023 -8.340 1.00 0.00 C ATOM 176 OG1 THR A 13 6.124 0.729 -8.308 1.00 0.00 O ATOM 177 CG2 THR A 13 4.577 2.202 -7.376 1.00 0.00 C ATOM 0 H THR A 13 2.023 -0.614 -8.094 1.00 0.00 H new ATOM 0 HA THR A 13 4.789 -1.066 -7.894 1.00 0.00 H new ATOM 0 HB THR A 13 4.298 1.285 -9.306 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.629 1.503 -8.634 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.065 3.082 -7.797 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.518 2.412 -7.223 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.039 1.953 -6.421 1.00 0.00 H new ATOM 185 N GLN A 14 4.484 -0.858 -5.519 1.00 0.00 N ATOM 186 CA GLN A 14 4.247 -0.877 -4.086 1.00 0.00 C ATOM 187 C GLN A 14 2.744 -0.886 -3.797 1.00 0.00 C ATOM 188 O GLN A 14 2.279 -0.193 -2.893 1.00 0.00 O ATOM 189 CB GLN A 14 4.929 0.309 -3.403 1.00 0.00 C ATOM 190 CG GLN A 14 6.418 0.361 -3.751 1.00 0.00 C ATOM 191 CD GLN A 14 7.194 1.189 -2.725 1.00 0.00 C ATOM 192 OE1 GLN A 14 6.823 1.295 -1.567 1.00 0.00 O ATOM 193 NE2 GLN A 14 8.289 1.766 -3.210 1.00 0.00 N ATOM 0 H GLN A 14 5.291 -1.402 -5.825 1.00 0.00 H new ATOM 0 HA GLN A 14 4.681 -1.789 -3.677 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.447 1.237 -3.711 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.807 0.230 -2.323 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.822 -0.651 -3.787 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.548 0.792 -4.744 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.543 1.636 -4.189 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.876 2.338 -2.603 1.00 0.00 H new ATOM 202 N PHE A 15 2.028 -1.678 -4.581 1.00 0.00 N ATOM 203 CA PHE A 15 0.588 -1.787 -4.420 1.00 0.00 C ATOM 204 C PHE A 15 0.214 -3.072 -3.680 1.00 0.00 C ATOM 205 O PHE A 15 1.059 -3.687 -3.028 1.00 0.00 O ATOM 206 CB PHE A 15 -0.017 -1.828 -5.824 1.00 0.00 C ATOM 207 CG PHE A 15 -0.904 -0.626 -6.155 1.00 0.00 C ATOM 208 CD1 PHE A 15 -1.941 -0.302 -5.337 1.00 0.00 C ATOM 209 CD2 PHE A 15 -0.658 0.117 -7.266 1.00 0.00 C ATOM 210 CE1 PHE A 15 -2.766 0.813 -5.643 1.00 0.00 C ATOM 211 CE2 PHE A 15 -1.482 1.232 -7.572 1.00 0.00 C ATOM 212 CZ PHE A 15 -2.519 1.557 -6.754 1.00 0.00 C ATOM 0 H PHE A 15 2.418 -2.251 -5.330 1.00 0.00 H new ATOM 0 HA PHE A 15 0.214 -0.943 -3.840 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.790 -1.883 -6.555 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.605 -2.740 -5.929 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.137 -0.893 -4.454 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.165 -0.141 -7.916 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.590 1.070 -4.993 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.285 1.822 -8.455 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.146 2.405 -6.987 1.00 0.00 H new ATOM 222 N CYS A 16 -1.051 -3.443 -3.804 1.00 0.00 N ATOM 223 CA CYS A 16 -1.548 -4.644 -3.154 1.00 0.00 C ATOM 224 C CYS A 16 -2.767 -5.143 -3.932 1.00 0.00 C ATOM 225 O CYS A 16 -3.555 -4.345 -4.435 1.00 0.00 O ATOM 226 CB CYS A 16 -1.873 -4.396 -1.679 1.00 0.00 C ATOM 227 SG CYS A 16 -2.392 -2.687 -1.285 1.00 0.00 S ATOM 0 H CYS A 16 -1.748 -2.932 -4.346 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.774 -5.412 -3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.665 -5.080 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.995 -4.641 -1.082 1.00 0.00 H new ATOM 232 N PHE A 17 -2.882 -6.461 -4.006 1.00 0.00 N ATOM 233 CA PHE A 17 -3.993 -7.076 -4.716 1.00 0.00 C ATOM 234 C PHE A 17 -5.330 -6.689 -4.080 1.00 0.00 C ATOM 235 O PHE A 17 -6.354 -6.645 -4.759 1.00 0.00 O ATOM 236 CB PHE A 17 -3.808 -8.591 -4.608 1.00 0.00 C ATOM 237 CG PHE A 17 -4.085 -9.345 -5.909 1.00 0.00 C ATOM 238 CD1 PHE A 17 -4.898 -8.797 -6.853 1.00 0.00 C ATOM 239 CD2 PHE A 17 -3.520 -10.563 -6.122 1.00 0.00 C ATOM 240 CE1 PHE A 17 -5.155 -9.499 -8.061 1.00 0.00 C ATOM 241 CE2 PHE A 17 -3.778 -11.265 -7.330 1.00 0.00 C ATOM 242 CZ PHE A 17 -4.590 -10.717 -8.274 1.00 0.00 C ATOM 0 H PHE A 17 -2.226 -7.120 -3.587 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.005 -6.741 -5.753 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.787 -8.800 -4.289 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.470 -8.973 -3.831 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -5.347 -7.830 -6.684 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.875 -10.997 -5.373 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.800 -9.065 -8.811 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.330 -12.233 -7.499 1.00 0.00 H new ATOM 0 HZ PHE A 17 -4.786 -11.250 -9.193 1.00 0.00 H new ATOM 252 N HIS A 18 -5.277 -6.420 -2.783 1.00 0.00 N ATOM 253 CA HIS A 18 -6.471 -6.040 -2.049 1.00 0.00 C ATOM 254 C HIS A 18 -6.080 -5.533 -0.659 1.00 0.00 C ATOM 255 O HIS A 18 -6.312 -6.211 0.340 1.00 0.00 O ATOM 256 CB HIS A 18 -7.470 -7.198 -1.998 1.00 0.00 C ATOM 257 CG HIS A 18 -8.040 -7.458 -0.624 1.00 0.00 C ATOM 258 ND1 HIS A 18 -7.945 -8.550 0.188 1.00 0.00 N flip ATOM 259 CD2 HIS A 18 -8.809 -6.530 0.056 1.00 0.00 C flip ATOM 260 CE1 HIS A 18 -8.618 -8.302 1.304 1.00 0.00 C flip ATOM 261 NE2 HIS A 18 -9.156 -7.051 1.224 1.00 0.00 N flip ATOM 0 H HIS A 18 -4.426 -6.458 -2.223 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.975 -5.224 -2.567 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.289 -6.988 -2.686 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.979 -8.104 -2.354 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.080 -5.548 -0.304 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.723 -8.979 2.139 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.725 -6.596 1.938 1.00 0.00 H new ATOM 269 N GLY A 19 -5.490 -4.347 -0.641 1.00 0.00 N ATOM 270 CA GLY A 19 -5.064 -3.742 0.609 1.00 0.00 C ATOM 271 C GLY A 19 -5.518 -2.284 0.697 1.00 0.00 C ATOM 272 O GLY A 19 -6.613 -1.943 0.249 1.00 0.00 O ATOM 0 H GLY A 19 -5.297 -3.789 -1.473 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.474 -4.305 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.978 -3.794 0.690 1.00 0.00 H new ATOM 276 N THR A 20 -4.656 -1.462 1.275 1.00 0.00 N ATOM 277 CA THR A 20 -4.954 -0.048 1.426 1.00 0.00 C ATOM 278 C THR A 20 -3.852 0.801 0.791 1.00 0.00 C ATOM 279 O THR A 20 -2.804 1.020 1.398 1.00 0.00 O ATOM 280 CB THR A 20 -5.157 0.236 2.916 1.00 0.00 C ATOM 281 OG1 THR A 20 -4.782 -0.981 3.556 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.632 0.409 3.283 1.00 0.00 C ATOM 0 H THR A 20 -3.750 -1.748 1.645 1.00 0.00 H new ATOM 0 HA THR A 20 -5.871 0.221 0.901 1.00 0.00 H new ATOM 0 HB THR A 20 -4.606 1.135 3.192 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.882 -0.885 4.526 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.720 0.608 4.351 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.051 1.244 2.722 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.177 -0.502 3.038 1.00 0.00 H new ATOM 290 N CYS A 21 -4.125 1.257 -0.423 1.00 0.00 N ATOM 291 CA CYS A 21 -3.169 2.077 -1.147 1.00 0.00 C ATOM 292 C CYS A 21 -3.147 3.467 -0.508 1.00 0.00 C ATOM 293 O CYS A 21 -4.196 4.022 -0.183 1.00 0.00 O ATOM 294 CB CYS A 21 -3.495 2.142 -2.640 1.00 0.00 C ATOM 295 SG CYS A 21 -4.967 3.144 -3.062 1.00 0.00 S ATOM 0 H CYS A 21 -4.995 1.074 -0.923 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.177 1.630 -1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.633 2.549 -3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.646 1.127 -3.009 1.00 0.00 H new ATOM 300 N ARG A 22 -1.940 3.989 -0.345 1.00 0.00 N ATOM 301 CA ARG A 22 -1.768 5.304 0.250 1.00 0.00 C ATOM 302 C ARG A 22 -0.445 5.924 -0.205 1.00 0.00 C ATOM 303 O ARG A 22 0.627 5.455 0.174 1.00 0.00 O ATOM 304 CB ARG A 22 -1.787 5.224 1.778 1.00 0.00 C ATOM 305 CG ARG A 22 -2.673 4.072 2.255 1.00 0.00 C ATOM 306 CD ARG A 22 -2.595 3.914 3.776 1.00 0.00 C ATOM 307 NE ARG A 22 -3.935 3.599 4.320 1.00 0.00 N ATOM 308 CZ ARG A 22 -4.814 4.527 4.755 1.00 0.00 C ATOM 309 NH1 ARG A 22 -4.417 5.504 5.598 1.00 0.00 N ATOM 310 NH2 ARG A 22 -6.066 4.464 4.344 1.00 0.00 N ATOM 0 H ARG A 22 -1.072 3.526 -0.614 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.598 5.928 -0.080 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.772 5.086 2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.153 6.164 2.191 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.705 4.255 1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.362 3.145 1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.893 3.120 4.032 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.217 4.832 4.227 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.212 2.619 4.369 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.447 5.545 5.911 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.087 6.201 5.922 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.357 3.722 3.707 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.743 5.157 4.663 1.00 0.00 H new ATOM 320 N PHE A 23 -0.564 6.967 -1.012 1.00 0.00 N ATOM 321 CA PHE A 23 0.609 7.656 -1.523 1.00 0.00 C ATOM 322 C PHE A 23 1.002 8.820 -0.612 1.00 0.00 C ATOM 323 O PHE A 23 0.286 9.818 -0.530 1.00 0.00 O ATOM 324 CB PHE A 23 0.240 8.206 -2.903 1.00 0.00 C ATOM 325 CG PHE A 23 1.413 8.833 -3.657 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.368 8.040 -4.211 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.502 10.186 -3.773 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.458 8.622 -4.912 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.591 10.769 -4.473 1.00 0.00 C ATOM 330 CZ PHE A 23 3.547 9.975 -5.027 1.00 0.00 C ATOM 0 H PHE A 23 -1.455 7.352 -1.325 1.00 0.00 H new ATOM 0 HA PHE A 23 1.452 6.967 -1.572 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.176 7.398 -3.505 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.545 8.953 -2.787 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.298 6.966 -4.118 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.744 10.817 -3.332 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.215 7.991 -5.353 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.661 11.843 -4.566 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.376 10.419 -5.558 1.00 0.00 H new ATOM 340 N LEU A 24 2.137 8.655 0.050 1.00 0.00 N ATOM 341 CA LEU A 24 2.633 9.679 0.953 1.00 0.00 C ATOM 342 C LEU A 24 3.034 10.915 0.144 1.00 0.00 C ATOM 343 O LEU A 24 4.220 11.200 -0.014 1.00 0.00 O ATOM 344 CB LEU A 24 3.761 9.124 1.826 1.00 0.00 C ATOM 345 CG LEU A 24 3.679 9.455 3.317 1.00 0.00 C ATOM 346 CD1 LEU A 24 3.642 10.968 3.542 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.490 8.749 3.971 1.00 0.00 C ATOM 0 H LEU A 24 2.728 7.827 -0.021 1.00 0.00 H new ATOM 0 HA LEU A 24 1.849 9.989 1.644 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.780 8.040 1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.709 9.500 1.442 1.00 0.00 H new ATOM 0 HG LEU A 24 4.581 9.080 3.800 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.584 11.176 4.610 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.546 11.419 3.134 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.769 11.389 3.042 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.455 9.001 5.031 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.566 9.071 3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.600 7.670 3.858 1.00 0.00 H new ATOM 359 N VAL A 25 2.022 11.615 -0.346 1.00 0.00 N ATOM 360 CA VAL A 25 2.253 12.813 -1.134 1.00 0.00 C ATOM 361 C VAL A 25 3.405 13.609 -0.519 1.00 0.00 C ATOM 362 O VAL A 25 4.244 14.151 -1.237 1.00 0.00 O ATOM 363 CB VAL A 25 0.961 13.624 -1.247 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.905 14.718 -0.180 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.804 14.216 -2.649 1.00 0.00 C ATOM 0 H VAL A 25 1.040 11.375 -0.212 1.00 0.00 H new ATOM 0 HA VAL A 25 2.545 12.549 -2.150 1.00 0.00 H new ATOM 0 HB VAL A 25 0.125 12.946 -1.075 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.024 15.279 -0.283 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.946 14.263 0.810 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.752 15.392 -0.305 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.123 14.787 -2.701 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.647 14.872 -2.863 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.775 13.411 -3.383 1.00 0.00 H new ATOM 375 N GLN A 26 3.410 13.654 0.806 1.00 0.00 N ATOM 376 CA GLN A 26 4.446 14.375 1.526 1.00 0.00 C ATOM 377 C GLN A 26 5.818 14.083 0.917 1.00 0.00 C ATOM 378 O GLN A 26 6.619 14.993 0.715 1.00 0.00 O ATOM 379 CB GLN A 26 4.422 14.027 3.016 1.00 0.00 C ATOM 380 CG GLN A 26 2.999 14.104 3.574 1.00 0.00 C ATOM 381 CD GLN A 26 3.014 14.272 5.094 1.00 0.00 C ATOM 382 OE1 GLN A 26 3.084 13.317 5.850 1.00 0.00 O ATOM 383 NE2 GLN A 26 2.947 15.538 5.498 1.00 0.00 N ATOM 0 H GLN A 26 2.713 13.203 1.399 1.00 0.00 H new ATOM 0 HA GLN A 26 4.249 15.443 1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.821 13.024 3.165 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.069 14.712 3.564 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.470 14.941 3.117 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.452 13.199 3.310 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.890 16.290 4.811 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.952 15.756 6.494 1.00 0.00 H new ATOM 392 N GLU A 27 6.048 12.806 0.642 1.00 0.00 N ATOM 393 CA GLU A 27 7.309 12.382 0.059 1.00 0.00 C ATOM 394 C GLU A 27 7.075 11.751 -1.314 1.00 0.00 C ATOM 395 O GLU A 27 7.993 11.187 -1.908 1.00 0.00 O ATOM 396 CB GLU A 27 8.044 11.414 0.990 1.00 0.00 C ATOM 397 CG GLU A 27 9.083 12.151 1.837 1.00 0.00 C ATOM 398 CD GLU A 27 8.441 13.302 2.614 1.00 0.00 C ATOM 399 OE1 GLU A 27 7.523 13.073 3.415 1.00 0.00 O ATOM 400 OE2 GLU A 27 8.929 14.470 2.362 1.00 0.00 O ATOM 0 H GLU A 27 5.382 12.052 0.812 1.00 0.00 H new ATOM 0 HA GLU A 27 7.941 13.261 -0.071 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.327 10.915 1.641 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.534 10.638 0.401 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.551 11.454 2.533 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.873 12.538 1.194 1.00 0.00 H new ATOM 407 N ASP A 28 5.840 11.864 -1.779 1.00 0.00 N ATOM 408 CA ASP A 28 5.472 11.311 -3.072 1.00 0.00 C ATOM 409 C ASP A 28 6.067 9.909 -3.210 1.00 0.00 C ATOM 410 O ASP A 28 7.015 9.704 -3.966 1.00 0.00 O ATOM 411 CB ASP A 28 6.018 12.171 -4.214 1.00 0.00 C ATOM 412 CG ASP A 28 7.271 12.981 -3.872 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.045 14.124 -3.317 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.403 12.543 -4.122 1.00 0.00 O ATOM 0 H ASP A 28 5.080 12.331 -1.283 1.00 0.00 H new ATOM 0 HA ASP A 28 4.384 11.283 -3.130 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.243 11.523 -5.061 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.236 12.858 -4.537 1.00 0.00 H new ATOM 419 N LYS A 29 5.485 8.979 -2.466 1.00 0.00 N ATOM 420 CA LYS A 29 5.946 7.601 -2.496 1.00 0.00 C ATOM 421 C LYS A 29 4.748 6.664 -2.326 1.00 0.00 C ATOM 422 O LYS A 29 3.955 6.827 -1.401 1.00 0.00 O ATOM 423 CB LYS A 29 7.050 7.383 -1.459 1.00 0.00 C ATOM 424 CG LYS A 29 7.882 8.652 -1.268 1.00 0.00 C ATOM 425 CD LYS A 29 9.116 8.375 -0.408 1.00 0.00 C ATOM 426 CE LYS A 29 9.909 7.186 -0.952 1.00 0.00 C ATOM 427 NZ LYS A 29 10.059 7.291 -2.421 1.00 0.00 N ATOM 0 H LYS A 29 4.699 9.153 -1.839 1.00 0.00 H new ATOM 0 HA LYS A 29 6.397 7.370 -3.461 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.607 7.088 -0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.696 6.565 -1.777 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.191 9.038 -2.239 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.272 9.423 -0.797 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.752 9.260 -0.383 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.810 8.173 0.619 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.892 7.151 -0.482 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.401 6.256 -0.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.949 6.839 -2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.260 6.815 -2.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.073 8.293 -2.698 1.00 0.00 H new ATOM 440 N PRO A 30 4.654 5.678 -3.257 1.00 0.00 N ATOM 441 CA PRO A 30 3.567 4.714 -3.219 1.00 0.00 C ATOM 442 C PRO A 30 3.781 3.689 -2.105 1.00 0.00 C ATOM 443 O PRO A 30 4.772 2.959 -2.111 1.00 0.00 O ATOM 444 CB PRO A 30 3.546 4.090 -4.605 1.00 0.00 C ATOM 445 CG PRO A 30 4.906 4.388 -5.217 1.00 0.00 C ATOM 446 CD PRO A 30 5.576 5.454 -4.367 1.00 0.00 C ATOM 0 HA PRO A 30 2.606 5.173 -2.989 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.371 3.016 -4.547 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.744 4.512 -5.211 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.516 3.486 -5.248 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.795 4.734 -6.245 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.551 5.121 -4.011 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.740 6.369 -4.936 1.00 0.00 H new ATOM 454 N ALA A 31 2.838 3.665 -1.176 1.00 0.00 N ATOM 455 CA ALA A 31 2.912 2.740 -0.057 1.00 0.00 C ATOM 456 C ALA A 31 1.498 2.300 0.329 1.00 0.00 C ATOM 457 O ALA A 31 0.706 3.104 0.819 1.00 0.00 O ATOM 458 CB ALA A 31 3.655 3.403 1.105 1.00 0.00 C ATOM 0 H ALA A 31 2.018 4.271 -1.174 1.00 0.00 H new ATOM 0 HA ALA A 31 3.471 1.846 -0.333 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.711 2.710 1.944 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.663 3.670 0.787 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.121 4.302 1.412 1.00 0.00 H new ATOM 464 N CYS A 32 1.225 1.026 0.094 1.00 0.00 N ATOM 465 CA CYS A 32 -0.079 0.469 0.411 1.00 0.00 C ATOM 466 C CYS A 32 0.035 -0.303 1.727 1.00 0.00 C ATOM 467 O CYS A 32 1.077 -0.272 2.381 1.00 0.00 O ATOM 468 CB CYS A 32 -0.610 -0.411 -0.723 1.00 0.00 C ATOM 469 SG CYS A 32 -0.255 -2.197 -0.537 1.00 0.00 S ATOM 0 H CYS A 32 1.885 0.363 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.803 1.276 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.689 -0.275 -0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.181 -0.065 -1.664 1.00 0.00 H new ATOM 474 N VAL A 33 -1.051 -0.976 2.078 1.00 0.00 N ATOM 475 CA VAL A 33 -1.085 -1.755 3.304 1.00 0.00 C ATOM 476 C VAL A 33 -2.044 -2.934 3.128 1.00 0.00 C ATOM 477 O VAL A 33 -3.000 -2.851 2.359 1.00 0.00 O ATOM 478 CB VAL A 33 -1.456 -0.855 4.485 1.00 0.00 C ATOM 479 CG1 VAL A 33 -1.805 -1.687 5.720 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.331 0.137 4.791 1.00 0.00 C ATOM 0 H VAL A 33 -1.914 -0.998 1.535 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.100 -2.167 3.522 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.341 -0.283 4.206 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.065 -1.023 6.544 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.652 -2.335 5.495 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.947 -2.297 6.002 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.619 0.765 5.634 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.579 -0.410 5.040 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.150 0.763 3.917 1.00 0.00 H new ATOM 490 N CYS A 34 -1.754 -4.004 3.852 1.00 0.00 N ATOM 491 CA CYS A 34 -2.578 -5.199 3.785 1.00 0.00 C ATOM 492 C CYS A 34 -3.980 -4.844 4.288 1.00 0.00 C ATOM 493 O CYS A 34 -4.191 -3.765 4.837 1.00 0.00 O ATOM 494 CB CYS A 34 -1.964 -6.355 4.577 1.00 0.00 C ATOM 495 SG CYS A 34 -0.956 -7.515 3.583 1.00 0.00 S ATOM 0 H CYS A 34 -0.960 -4.069 4.488 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.639 -5.544 2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.341 -5.943 5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.766 -6.914 5.059 1.00 0.00 H new ATOM 500 N HIS A 35 -4.900 -5.774 4.082 1.00 0.00 N ATOM 501 CA HIS A 35 -6.275 -5.574 4.508 1.00 0.00 C ATOM 502 C HIS A 35 -6.663 -6.655 5.516 1.00 0.00 C ATOM 503 O HIS A 35 -7.337 -6.374 6.506 1.00 0.00 O ATOM 504 CB HIS A 35 -7.216 -5.524 3.301 1.00 0.00 C ATOM 505 CG HIS A 35 -7.774 -4.150 3.014 1.00 0.00 C ATOM 506 ND1 HIS A 35 -8.625 -3.893 1.953 1.00 0.00 N ATOM 507 CD2 HIS A 35 -7.594 -2.962 3.661 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.936 -2.605 1.969 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.296 -2.031 3.028 1.00 0.00 N ATOM 0 H HIS A 35 -4.721 -6.668 3.626 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.367 -4.610 5.008 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.680 -5.879 2.421 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.044 -6.213 3.470 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.984 -2.806 4.539 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.582 -2.099 1.267 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.349 -1.047 3.290 1.00 0.00 H new ATOM 517 N SER A 36 -6.222 -7.873 5.231 1.00 0.00 N ATOM 518 CA SER A 36 -6.515 -8.998 6.102 1.00 0.00 C ATOM 519 C SER A 36 -6.356 -10.310 5.332 1.00 0.00 C ATOM 520 O SER A 36 -6.665 -10.378 4.144 1.00 0.00 O ATOM 521 CB SER A 36 -7.926 -8.892 6.684 1.00 0.00 C ATOM 522 OG SER A 36 -8.862 -8.402 5.729 1.00 0.00 O ATOM 0 H SER A 36 -5.664 -8.104 4.409 1.00 0.00 H new ATOM 0 HA SER A 36 -5.808 -8.982 6.931 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.247 -9.872 7.036 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.912 -8.231 7.550 1.00 0.00 H new ATOM 0 HG SER A 36 -8.968 -7.434 5.841 1.00 0.00 H new ATOM 528 N GLY A 37 -5.874 -11.321 6.041 1.00 0.00 N ATOM 529 CA GLY A 37 -5.670 -12.627 5.438 1.00 0.00 C ATOM 530 C GLY A 37 -4.610 -12.564 4.337 1.00 0.00 C ATOM 531 O GLY A 37 -4.873 -12.940 3.196 1.00 0.00 O ATOM 0 H GLY A 37 -5.619 -11.262 7.027 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.363 -13.340 6.203 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.610 -12.990 5.022 1.00 0.00 H new ATOM 535 N TYR A 38 -3.435 -12.087 4.718 1.00 0.00 N ATOM 536 CA TYR A 38 -2.333 -11.969 3.778 1.00 0.00 C ATOM 537 C TYR A 38 -1.046 -12.551 4.364 1.00 0.00 C ATOM 538 O TYR A 38 -1.052 -13.088 5.471 1.00 0.00 O ATOM 539 CB TYR A 38 -2.140 -10.470 3.539 1.00 0.00 C ATOM 540 CG TYR A 38 -3.060 -9.887 2.466 1.00 0.00 C ATOM 541 CD1 TYR A 38 -3.295 -10.590 1.302 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.656 -8.657 2.661 1.00 0.00 C ATOM 543 CE1 TYR A 38 -4.162 -10.041 0.291 1.00 0.00 C ATOM 544 CE2 TYR A 38 -4.522 -8.108 1.651 1.00 0.00 C ATOM 545 CZ TYR A 38 -4.733 -8.826 0.515 1.00 0.00 C ATOM 546 OH TYR A 38 -5.551 -8.308 -0.439 1.00 0.00 O ATOM 0 H TYR A 38 -3.221 -11.777 5.666 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.553 -12.513 2.860 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.309 -9.939 4.476 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.104 -10.289 3.252 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.829 -11.552 1.149 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.472 -8.107 3.572 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -4.355 -10.581 -0.624 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.994 -7.147 1.792 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.381 -8.828 -0.476 1.00 0.00 H new ATOM 556 N VAL A 39 0.027 -12.423 3.597 1.00 0.00 N ATOM 557 CA VAL A 39 1.319 -12.929 4.028 1.00 0.00 C ATOM 558 C VAL A 39 2.111 -11.800 4.688 1.00 0.00 C ATOM 559 O VAL A 39 1.890 -11.482 5.856 1.00 0.00 O ATOM 560 CB VAL A 39 2.054 -13.562 2.844 1.00 0.00 C ATOM 561 CG1 VAL A 39 3.467 -13.993 3.244 1.00 0.00 C ATOM 562 CG2 VAL A 39 1.262 -14.739 2.273 1.00 0.00 C ATOM 0 H VAL A 39 0.028 -11.976 2.680 1.00 0.00 H new ATOM 0 HA VAL A 39 1.192 -13.714 4.773 1.00 0.00 H new ATOM 0 HB VAL A 39 2.142 -12.808 2.062 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.968 -14.440 2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.031 -13.123 3.581 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.410 -14.723 4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.806 -15.171 1.433 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.127 -15.496 3.046 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.287 -14.391 1.933 1.00 0.00 H new ATOM 572 N GLY A 40 3.017 -11.222 3.913 1.00 0.00 N ATOM 573 CA GLY A 40 3.842 -10.134 4.407 1.00 0.00 C ATOM 574 C GLY A 40 4.703 -9.546 3.289 1.00 0.00 C ATOM 575 O GLY A 40 5.892 -9.298 3.480 1.00 0.00 O ATOM 0 H GLY A 40 3.198 -11.488 2.945 1.00 0.00 H new ATOM 0 HA2 GLY A 40 3.207 -9.355 4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.482 -10.495 5.212 1.00 0.00 H new ATOM 579 N ALA A 41 4.069 -9.339 2.144 1.00 0.00 N ATOM 580 CA ALA A 41 4.761 -8.785 0.993 1.00 0.00 C ATOM 581 C ALA A 41 3.898 -7.693 0.359 1.00 0.00 C ATOM 582 O ALA A 41 3.750 -6.609 0.922 1.00 0.00 O ATOM 583 CB ALA A 41 5.097 -9.908 0.009 1.00 0.00 C ATOM 0 H ALA A 41 3.082 -9.545 1.989 1.00 0.00 H new ATOM 0 HA ALA A 41 5.702 -8.325 1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.616 -9.492 -0.854 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.738 -10.641 0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.177 -10.392 -0.319 1.00 0.00 H new ATOM 589 N ARG A 42 3.348 -8.017 -0.802 1.00 0.00 N ATOM 590 CA ARG A 42 2.503 -7.078 -1.517 1.00 0.00 C ATOM 591 C ARG A 42 1.043 -7.246 -1.092 1.00 0.00 C ATOM 592 O ARG A 42 0.167 -6.524 -1.566 1.00 0.00 O ATOM 593 CB ARG A 42 2.612 -7.279 -3.030 1.00 0.00 C ATOM 594 CG ARG A 42 2.847 -5.948 -3.746 1.00 0.00 C ATOM 595 CD ARG A 42 4.213 -5.928 -4.434 1.00 0.00 C ATOM 596 NE ARG A 42 4.119 -6.572 -5.764 1.00 0.00 N ATOM 597 CZ ARG A 42 3.080 -6.409 -6.611 1.00 0.00 C ATOM 598 NH1 ARG A 42 2.779 -5.188 -7.101 1.00 0.00 N ATOM 599 NH2 ARG A 42 2.363 -7.464 -6.955 1.00 0.00 N ATOM 0 H ARG A 42 3.472 -8.917 -1.265 1.00 0.00 H new ATOM 0 HA ARG A 42 2.844 -6.073 -1.270 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.431 -7.964 -3.251 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.699 -7.741 -3.405 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.062 -5.785 -4.484 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.785 -5.130 -3.029 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.560 -4.900 -4.542 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.947 -6.449 -3.819 1.00 0.00 H new ATOM 0 HE ARG A 42 4.886 -7.176 -6.059 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.338 -4.378 -6.832 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.992 -5.075 -7.740 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.598 -8.384 -6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.575 -7.359 -7.594 1.00 0.00 H new ATOM 609 N CYS A 43 0.826 -8.204 -0.202 1.00 0.00 N ATOM 610 CA CYS A 43 -0.513 -8.476 0.294 1.00 0.00 C ATOM 611 C CYS A 43 -1.318 -9.126 -0.833 1.00 0.00 C ATOM 612 O CYS A 43 -2.467 -8.756 -1.073 1.00 0.00 O ATOM 613 CB CYS A 43 -1.188 -7.210 0.822 1.00 0.00 C ATOM 614 SG CYS A 43 -0.321 -6.401 2.216 1.00 0.00 S ATOM 0 H CYS A 43 1.555 -8.801 0.188 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.459 -9.159 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.277 -6.495 0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.201 -7.460 1.139 1.00 0.00 H new ATOM 619 N GLU A 44 -0.685 -10.083 -1.495 1.00 0.00 N ATOM 620 CA GLU A 44 -1.328 -10.788 -2.591 1.00 0.00 C ATOM 621 C GLU A 44 -1.747 -12.191 -2.147 1.00 0.00 C ATOM 622 O GLU A 44 -2.824 -12.664 -2.504 1.00 0.00 O ATOM 623 CB GLU A 44 -0.413 -10.850 -3.815 1.00 0.00 C ATOM 624 CG GLU A 44 -0.753 -12.056 -4.693 1.00 0.00 C ATOM 625 CD GLU A 44 -0.594 -11.716 -6.177 1.00 0.00 C ATOM 626 OE1 GLU A 44 0.008 -10.601 -6.419 1.00 0.00 O ATOM 627 OE2 GLU A 44 -1.027 -12.493 -7.040 1.00 0.00 O ATOM 0 H GLU A 44 0.267 -10.387 -1.293 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.224 -10.236 -2.876 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.514 -9.933 -4.396 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.627 -10.911 -3.494 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.103 -12.892 -4.436 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.776 -12.376 -4.497 1.00 0.00 H new ATOM 634 N HIS A 45 -0.872 -12.817 -1.373 1.00 0.00 N ATOM 635 CA HIS A 45 -1.136 -14.157 -0.877 1.00 0.00 C ATOM 636 C HIS A 45 -1.529 -14.088 0.600 1.00 0.00 C ATOM 637 O HIS A 45 -1.243 -13.102 1.277 1.00 0.00 O ATOM 638 CB HIS A 45 0.060 -15.077 -1.130 1.00 0.00 C ATOM 639 CG HIS A 45 -0.015 -15.840 -2.430 1.00 0.00 C ATOM 640 ND1 HIS A 45 -0.668 -17.055 -2.550 1.00 0.00 N ATOM 641 CD2 HIS A 45 0.483 -15.547 -3.666 1.00 0.00 C ATOM 642 CE1 HIS A 45 -0.558 -17.467 -3.804 1.00 0.00 C ATOM 643 NE2 HIS A 45 0.155 -16.531 -4.494 1.00 0.00 N ATOM 0 H HIS A 45 0.020 -12.421 -1.077 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.975 -14.591 -1.421 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.972 -14.480 -1.123 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.138 -15.788 -0.308 1.00 0.00 H new ATOM 0 HD2 HIS A 45 1.048 -14.664 -3.926 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.962 -18.383 -4.209 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.396 -16.579 -5.484 1.00 0.00 H new ATOM 651 N ALA A 46 -2.177 -15.150 1.058 1.00 0.00 N ATOM 652 CA ALA A 46 -2.612 -15.222 2.441 1.00 0.00 C ATOM 653 C ALA A 46 -1.788 -16.281 3.176 1.00 0.00 C ATOM 654 O ALA A 46 -2.058 -17.476 3.058 1.00 0.00 O ATOM 655 CB ALA A 46 -4.113 -15.515 2.491 1.00 0.00 C ATOM 0 H ALA A 46 -2.411 -15.967 0.494 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.449 -14.269 2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -4.439 -15.569 3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.656 -14.719 1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.315 -16.466 1.998 1.00 0.00 H new ATOM 661 N ASP A 47 -0.799 -15.805 3.917 1.00 0.00 N ATOM 662 CA ASP A 47 0.068 -16.696 4.671 1.00 0.00 C ATOM 663 C ASP A 47 0.690 -17.720 3.720 1.00 0.00 C ATOM 664 O ASP A 47 0.244 -17.868 2.584 1.00 0.00 O ATOM 665 CB ASP A 47 -0.720 -17.459 5.738 1.00 0.00 C ATOM 666 CG ASP A 47 -0.081 -18.770 6.200 1.00 0.00 C ATOM 667 OD1 ASP A 47 1.074 -18.793 6.652 1.00 0.00 O ATOM 668 OD2 ASP A 47 -0.830 -19.813 6.080 1.00 0.00 O ATOM 0 H ASP A 47 -0.578 -14.814 4.012 1.00 0.00 H new ATOM 0 HA ASP A 47 0.836 -16.091 5.154 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -0.851 -16.811 6.605 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -1.715 -17.675 5.348 1.00 0.00 H new