USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=7 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 20 THR OG1 : rot 105:sc= -0.185 USER MOD Set 1.2: A 35 HIS : no HE2:sc= -1.15 K(o=-1.3,f=-3.4) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 6 ASN : amide:sc= -0.37 X(o=-0.37,f=-0.37) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.587 X(o=-0.59,f=-0.85) USER MOD Single : A 13 THR OG1 : rot -87:sc= -0.181 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 18 HIS : no HD1:sc= -0.299 X(o=-0.3,f=-0.035) USER MOD Single : A 26 GLN : amide:sc=-0.00856 X(o=-0.0086,f=-0.19) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= -0.0635 (180deg=-0.202) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -2.919 15.927 2.170 1.00 0.00 N ATOM 45 CA HIS A 4 -1.786 15.665 1.298 1.00 0.00 C ATOM 46 C HIS A 4 -1.271 14.245 1.539 1.00 0.00 C ATOM 47 O HIS A 4 -0.065 14.032 1.666 1.00 0.00 O ATOM 48 CB HIS A 4 -0.703 16.729 1.481 1.00 0.00 C ATOM 49 CG HIS A 4 -1.056 18.073 0.891 1.00 0.00 C ATOM 50 ND1 HIS A 4 -2.099 18.850 1.366 1.00 0.00 N ATOM 51 CD2 HIS A 4 -0.495 18.771 -0.138 1.00 0.00 C ATOM 52 CE1 HIS A 4 -2.153 19.962 0.647 1.00 0.00 C ATOM 53 NE2 HIS A 4 -1.158 19.911 -0.284 1.00 0.00 N ATOM 0 HA HIS A 4 -2.101 15.727 0.256 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.505 16.852 2.546 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.221 16.375 1.024 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.347 18.450 -0.733 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.861 20.767 0.776 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.957 20.631 -0.978 1.00 0.00 H new ATOM 61 N PHE A 5 -2.208 13.309 1.595 1.00 0.00 N ATOM 62 CA PHE A 5 -1.864 11.919 1.831 1.00 0.00 C ATOM 63 C PHE A 5 -3.113 11.036 1.822 1.00 0.00 C ATOM 64 O PHE A 5 -3.551 10.563 2.869 1.00 0.00 O ATOM 65 CB PHE A 5 -1.214 11.847 3.215 1.00 0.00 C ATOM 66 CG PHE A 5 -0.981 10.422 3.720 1.00 0.00 C ATOM 67 CD1 PHE A 5 -0.638 9.438 2.846 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.117 10.139 5.043 1.00 0.00 C ATOM 69 CE1 PHE A 5 -0.422 8.115 3.315 1.00 0.00 C ATOM 70 CE2 PHE A 5 -0.901 8.815 5.512 1.00 0.00 C ATOM 71 CZ PHE A 5 -0.558 7.832 4.637 1.00 0.00 C ATOM 0 H PHE A 5 -3.206 13.488 1.481 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.194 11.564 1.048 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.259 12.371 3.184 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.845 12.376 3.929 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.530 9.663 1.795 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.389 10.920 5.737 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.150 7.334 2.621 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.009 8.590 6.563 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.394 6.826 4.993 1.00 0.00 H new ATOM 81 N ASN A 6 -3.652 10.840 0.627 1.00 0.00 N ATOM 82 CA ASN A 6 -4.877 10.075 0.475 1.00 0.00 C ATOM 83 C ASN A 6 -4.915 9.453 -0.923 1.00 0.00 C ATOM 84 O ASN A 6 -4.946 8.231 -1.062 1.00 0.00 O ATOM 85 CB ASN A 6 -6.109 10.970 0.627 1.00 0.00 C ATOM 86 CG ASN A 6 -6.318 11.371 2.088 1.00 0.00 C ATOM 87 OD1 ASN A 6 -6.038 12.484 2.500 1.00 0.00 O ATOM 88 ND2 ASN A 6 -6.825 10.403 2.847 1.00 0.00 N ATOM 0 H ASN A 6 -3.262 11.198 -0.245 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.892 9.307 1.248 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.992 11.864 0.014 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.991 10.446 0.260 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.002 10.571 3.837 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.037 9.493 2.438 1.00 0.00 H new ATOM 95 N ASP A 7 -4.910 10.322 -1.923 1.00 0.00 N ATOM 96 CA ASP A 7 -4.925 9.873 -3.304 1.00 0.00 C ATOM 97 C ASP A 7 -3.656 9.068 -3.588 1.00 0.00 C ATOM 98 O ASP A 7 -2.589 9.377 -3.059 1.00 0.00 O ATOM 99 CB ASP A 7 -4.957 11.060 -4.269 1.00 0.00 C ATOM 100 CG ASP A 7 -6.121 12.031 -4.060 1.00 0.00 C ATOM 101 OD1 ASP A 7 -6.095 12.681 -2.946 1.00 0.00 O ATOM 102 OD2 ASP A 7 -7.008 12.160 -4.918 1.00 0.00 O ATOM 0 H ASP A 7 -4.896 11.335 -1.804 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.817 9.264 -3.451 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.022 11.612 -4.174 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.000 10.679 -5.289 1.00 0.00 H new ATOM 107 N CYS A 8 -3.812 8.051 -4.422 1.00 0.00 N ATOM 108 CA CYS A 8 -2.700 7.175 -4.752 1.00 0.00 C ATOM 109 C CYS A 8 -2.841 6.750 -6.216 1.00 0.00 C ATOM 110 O CYS A 8 -3.882 6.234 -6.618 1.00 0.00 O ATOM 111 CB CYS A 8 -2.631 5.970 -3.812 1.00 0.00 C ATOM 112 SG CYS A 8 -3.751 4.591 -4.250 1.00 0.00 S ATOM 0 H CYS A 8 -4.692 7.813 -4.880 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.760 7.711 -4.619 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.607 5.597 -3.797 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.865 6.302 -2.800 1.00 0.00 H new ATOM 117 N PRO A 9 -1.800 6.960 -7.034 1.00 0.00 N ATOM 118 CA PRO A 9 -1.828 6.493 -8.422 1.00 0.00 C ATOM 119 C PRO A 9 -1.781 4.977 -8.522 1.00 0.00 C ATOM 120 O PRO A 9 -1.641 4.289 -7.512 1.00 0.00 O ATOM 121 CB PRO A 9 -0.590 7.141 -9.047 1.00 0.00 C ATOM 122 CG PRO A 9 0.346 7.316 -7.884 1.00 0.00 C ATOM 123 CD PRO A 9 -0.534 7.646 -6.714 1.00 0.00 C ATOM 0 HA PRO A 9 -2.752 6.768 -8.931 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.154 6.508 -9.820 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.831 8.096 -9.515 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.920 6.408 -7.701 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.064 8.114 -8.074 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.108 7.287 -5.777 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.675 8.722 -6.608 1.00 0.00 H new ATOM 131 N ASP A 10 -1.900 4.492 -9.750 1.00 0.00 N ATOM 132 CA ASP A 10 -1.889 3.060 -9.993 1.00 0.00 C ATOM 133 C ASP A 10 -0.441 2.577 -10.103 1.00 0.00 C ATOM 134 O ASP A 10 -0.016 1.702 -9.350 1.00 0.00 O ATOM 135 CB ASP A 10 -2.602 2.719 -11.303 1.00 0.00 C ATOM 136 CG ASP A 10 -4.100 3.025 -11.324 1.00 0.00 C ATOM 137 OD1 ASP A 10 -4.399 4.269 -11.493 1.00 0.00 O ATOM 138 OD2 ASP A 10 -4.938 2.124 -11.184 1.00 0.00 O ATOM 0 H ASP A 10 -2.004 5.066 -10.587 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.403 2.573 -9.165 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.123 3.269 -12.113 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.461 1.658 -11.510 1.00 0.00 H new ATOM 143 N SER A 11 0.277 3.169 -11.047 1.00 0.00 N ATOM 144 CA SER A 11 1.670 2.816 -11.260 1.00 0.00 C ATOM 145 C SER A 11 2.488 3.135 -10.006 1.00 0.00 C ATOM 146 O SER A 11 2.664 4.300 -9.656 1.00 0.00 O ATOM 147 CB SER A 11 2.245 3.552 -12.471 1.00 0.00 C ATOM 148 OG SER A 11 3.614 3.220 -12.696 1.00 0.00 O ATOM 0 H SER A 11 -0.080 3.891 -11.673 1.00 0.00 H new ATOM 0 HA SER A 11 1.726 1.746 -11.460 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.661 3.304 -13.357 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.153 4.627 -12.319 1.00 0.00 H new ATOM 0 HG SER A 11 3.945 3.709 -13.478 1.00 0.00 H new ATOM 154 N HIS A 12 2.965 2.078 -9.365 1.00 0.00 N ATOM 155 CA HIS A 12 3.733 2.229 -8.142 1.00 0.00 C ATOM 156 C HIS A 12 2.823 2.737 -7.022 1.00 0.00 C ATOM 157 O HIS A 12 1.847 3.440 -7.281 1.00 0.00 O ATOM 158 CB HIS A 12 4.949 3.130 -8.372 1.00 0.00 C ATOM 159 CG HIS A 12 4.924 4.411 -7.573 1.00 0.00 C ATOM 160 ND1 HIS A 12 5.289 4.470 -6.240 1.00 0.00 N ATOM 161 CD2 HIS A 12 4.576 5.679 -7.934 1.00 0.00 C ATOM 162 CE1 HIS A 12 5.161 5.722 -5.826 1.00 0.00 C ATOM 163 NE2 HIS A 12 4.719 6.470 -6.878 1.00 0.00 N ATOM 0 H HIS A 12 2.834 1.114 -9.670 1.00 0.00 H new ATOM 0 HA HIS A 12 4.124 1.260 -7.833 1.00 0.00 H new ATOM 0 HB2 HIS A 12 5.853 2.575 -8.121 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.011 3.376 -9.432 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.241 5.987 -8.913 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.370 6.086 -4.831 1.00 0.00 H new ATOM 0 HE2 HIS A 12 4.530 7.472 -6.856 1.00 0.00 H new ATOM 171 N THR A 13 3.174 2.362 -5.801 1.00 0.00 N ATOM 172 CA THR A 13 2.366 2.718 -4.647 1.00 0.00 C ATOM 173 C THR A 13 1.197 1.743 -4.494 1.00 0.00 C ATOM 174 O THR A 13 0.791 1.425 -3.376 1.00 0.00 O ATOM 175 CB THR A 13 1.924 4.174 -4.810 1.00 0.00 C ATOM 176 OG1 THR A 13 2.109 4.740 -3.515 1.00 0.00 O ATOM 177 CG2 THR A 13 0.421 4.306 -5.063 1.00 0.00 C ATOM 0 H THR A 13 4.007 1.815 -5.585 1.00 0.00 H new ATOM 0 HA THR A 13 2.939 2.638 -3.723 1.00 0.00 H new ATOM 0 HB THR A 13 2.472 4.629 -5.635 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.302 4.599 -2.978 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.161 5.359 -5.171 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.157 3.772 -5.976 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.128 3.881 -4.223 1.00 0.00 H new ATOM 185 N GLN A 14 0.688 1.295 -5.632 1.00 0.00 N ATOM 186 CA GLN A 14 -0.353 0.281 -5.639 1.00 0.00 C ATOM 187 C GLN A 14 0.268 -1.117 -5.678 1.00 0.00 C ATOM 188 O GLN A 14 -0.291 -2.033 -6.277 1.00 0.00 O ATOM 189 CB GLN A 14 -1.311 0.487 -6.814 1.00 0.00 C ATOM 190 CG GLN A 14 -2.710 -0.034 -6.478 1.00 0.00 C ATOM 191 CD GLN A 14 -3.627 0.027 -7.702 1.00 0.00 C ATOM 192 OE1 GLN A 14 -3.187 0.143 -8.833 1.00 0.00 O ATOM 193 NE2 GLN A 14 -4.922 -0.057 -7.412 1.00 0.00 N ATOM 0 H GLN A 14 0.977 1.616 -6.556 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.931 0.376 -4.720 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.364 1.547 -7.063 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.929 -0.029 -7.695 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.643 -1.061 -6.120 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.138 0.558 -5.669 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -5.222 -0.153 -6.442 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.615 -0.026 -8.160 1.00 0.00 H new ATOM 202 N PHE A 15 1.418 -1.236 -5.029 1.00 0.00 N ATOM 203 CA PHE A 15 2.110 -2.513 -4.961 1.00 0.00 C ATOM 204 C PHE A 15 1.478 -3.422 -3.905 1.00 0.00 C ATOM 205 O PHE A 15 2.084 -3.694 -2.871 1.00 0.00 O ATOM 206 CB PHE A 15 3.557 -2.216 -4.561 1.00 0.00 C ATOM 207 CG PHE A 15 4.397 -1.600 -5.681 1.00 0.00 C ATOM 208 CD1 PHE A 15 4.386 -2.152 -6.923 1.00 0.00 C ATOM 209 CD2 PHE A 15 5.156 -0.498 -5.433 1.00 0.00 C ATOM 210 CE1 PHE A 15 5.166 -1.579 -7.962 1.00 0.00 C ATOM 211 CE2 PHE A 15 5.936 0.075 -6.471 1.00 0.00 C ATOM 212 CZ PHE A 15 5.925 -0.478 -7.714 1.00 0.00 C ATOM 0 H PHE A 15 1.887 -0.470 -4.546 1.00 0.00 H new ATOM 0 HA PHE A 15 2.050 -3.022 -5.923 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.556 -1.539 -3.707 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.030 -3.142 -4.233 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.784 -3.027 -7.120 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.165 -0.059 -4.446 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.157 -2.017 -8.949 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.538 0.950 -6.274 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.519 -0.043 -8.504 1.00 0.00 H new ATOM 222 N CYS A 16 0.266 -3.868 -4.203 1.00 0.00 N ATOM 223 CA CYS A 16 -0.456 -4.739 -3.292 1.00 0.00 C ATOM 224 C CYS A 16 -1.557 -5.453 -4.079 1.00 0.00 C ATOM 225 O CYS A 16 -2.357 -4.809 -4.757 1.00 0.00 O ATOM 226 CB CYS A 16 -1.019 -3.967 -2.097 1.00 0.00 C ATOM 227 SG CYS A 16 -0.632 -2.178 -2.088 1.00 0.00 S ATOM 0 H CYS A 16 -0.234 -3.642 -5.063 1.00 0.00 H new ATOM 0 HA CYS A 16 0.228 -5.478 -2.874 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.102 -4.090 -2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.633 -4.413 -1.180 1.00 0.00 H new ATOM 232 N PHE A 17 -1.561 -6.773 -3.964 1.00 0.00 N ATOM 233 CA PHE A 17 -2.558 -7.580 -4.649 1.00 0.00 C ATOM 234 C PHE A 17 -3.871 -7.612 -3.865 1.00 0.00 C ATOM 235 O PHE A 17 -4.943 -7.761 -4.449 1.00 0.00 O ATOM 236 CB PHE A 17 -1.996 -9.000 -4.740 1.00 0.00 C ATOM 237 CG PHE A 17 -0.831 -9.148 -5.720 1.00 0.00 C ATOM 238 CD1 PHE A 17 -1.075 -9.425 -7.029 1.00 0.00 C ATOM 239 CD2 PHE A 17 0.448 -9.001 -5.283 1.00 0.00 C ATOM 240 CE1 PHE A 17 0.006 -9.562 -7.940 1.00 0.00 C ATOM 241 CE2 PHE A 17 1.530 -9.138 -6.194 1.00 0.00 C ATOM 242 CZ PHE A 17 1.286 -9.415 -7.502 1.00 0.00 C ATOM 0 H PHE A 17 -0.891 -7.304 -3.408 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.765 -7.160 -5.633 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.666 -9.313 -3.749 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.796 -9.678 -5.038 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.091 -9.541 -7.376 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.642 -8.780 -4.244 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.188 -9.783 -8.979 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.546 -9.022 -5.847 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.108 -9.519 -8.194 1.00 0.00 H new ATOM 252 N HIS A 18 -3.743 -7.470 -2.554 1.00 0.00 N ATOM 253 CA HIS A 18 -4.909 -7.456 -1.686 1.00 0.00 C ATOM 254 C HIS A 18 -4.623 -6.591 -0.456 1.00 0.00 C ATOM 255 O HIS A 18 -4.460 -7.111 0.648 1.00 0.00 O ATOM 256 CB HIS A 18 -5.334 -8.881 -1.323 1.00 0.00 C ATOM 257 CG HIS A 18 -6.617 -8.956 -0.530 1.00 0.00 C ATOM 258 ND1 HIS A 18 -7.866 -8.975 -1.125 1.00 0.00 N ATOM 259 CD2 HIS A 18 -6.830 -9.016 0.816 1.00 0.00 C ATOM 260 CE1 HIS A 18 -8.782 -9.045 -0.171 1.00 0.00 C ATOM 261 NE2 HIS A 18 -8.139 -9.070 1.031 1.00 0.00 N ATOM 0 H HIS A 18 -2.851 -7.364 -2.072 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.753 -7.010 -2.212 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.451 -9.459 -2.240 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.536 -9.352 -0.749 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.064 -9.019 1.577 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.851 -9.077 -0.319 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -8.589 -9.122 1.945 1.00 0.00 H new ATOM 269 N GLY A 19 -4.570 -5.288 -0.688 1.00 0.00 N ATOM 270 CA GLY A 19 -4.327 -4.346 0.390 1.00 0.00 C ATOM 271 C GLY A 19 -4.723 -2.927 -0.022 1.00 0.00 C ATOM 272 O GLY A 19 -5.030 -2.678 -1.187 1.00 0.00 O ATOM 0 H GLY A 19 -4.691 -4.863 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.893 -4.644 1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.273 -4.368 0.666 1.00 0.00 H new ATOM 276 N THR A 20 -4.703 -2.033 0.956 1.00 0.00 N ATOM 277 CA THR A 20 -5.057 -0.646 0.709 1.00 0.00 C ATOM 278 C THR A 20 -3.925 0.070 -0.030 1.00 0.00 C ATOM 279 O THR A 20 -2.779 -0.375 0.001 1.00 0.00 O ATOM 280 CB THR A 20 -5.409 -0.001 2.052 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.781 -1.101 2.878 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.675 0.854 1.978 1.00 0.00 C ATOM 0 H THR A 20 -4.447 -2.243 1.921 1.00 0.00 H new ATOM 0 HA THR A 20 -5.927 -0.570 0.057 1.00 0.00 H new ATOM 0 HB THR A 20 -4.575 0.615 2.388 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.059 -1.292 3.513 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.879 1.288 2.957 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.533 1.653 1.250 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.517 0.232 1.674 1.00 0.00 H new ATOM 290 N CYS A 21 -4.285 1.168 -0.679 1.00 0.00 N ATOM 291 CA CYS A 21 -3.322 1.929 -1.455 1.00 0.00 C ATOM 292 C CYS A 21 -3.305 3.364 -0.924 1.00 0.00 C ATOM 293 O CYS A 21 -4.357 3.953 -0.682 1.00 0.00 O ATOM 294 CB CYS A 21 -3.634 1.878 -2.951 1.00 0.00 C ATOM 295 SG CYS A 21 -2.571 2.941 -3.994 1.00 0.00 S ATOM 0 H CYS A 21 -5.231 1.548 -0.683 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.331 1.489 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.539 0.847 -3.292 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.674 2.169 -3.101 1.00 0.00 H new ATOM 300 N ARG A 22 -2.098 3.886 -0.760 1.00 0.00 N ATOM 301 CA ARG A 22 -1.930 5.257 -0.308 1.00 0.00 C ATOM 302 C ARG A 22 -0.584 5.810 -0.781 1.00 0.00 C ATOM 303 O ARG A 22 0.318 5.048 -1.126 1.00 0.00 O ATOM 304 CB ARG A 22 -2.003 5.347 1.218 1.00 0.00 C ATOM 305 CG ARG A 22 -2.915 6.494 1.656 1.00 0.00 C ATOM 306 CD ARG A 22 -3.261 6.382 3.142 1.00 0.00 C ATOM 307 NE ARG A 22 -3.706 7.696 3.658 1.00 0.00 N ATOM 308 CZ ARG A 22 -4.124 7.909 4.924 1.00 0.00 C ATOM 309 NH1 ARG A 22 -4.160 6.893 5.766 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.500 9.142 5.322 1.00 0.00 N ATOM 0 H ARG A 22 -1.227 3.384 -0.932 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.740 5.849 -0.734 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.375 4.406 1.624 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.003 5.497 1.625 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.423 7.448 1.464 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.830 6.482 1.064 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.047 5.640 3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.391 6.038 3.702 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.696 8.490 3.017 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.874 5.964 5.457 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.473 7.037 6.726 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.470 9.921 4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.815 9.295 6.280 1.00 0.00 H new ATOM 320 N PHE A 23 -0.491 7.133 -0.781 1.00 0.00 N ATOM 321 CA PHE A 23 0.738 7.796 -1.180 1.00 0.00 C ATOM 322 C PHE A 23 0.875 9.156 -0.491 1.00 0.00 C ATOM 323 O PHE A 23 0.041 10.040 -0.684 1.00 0.00 O ATOM 324 CB PHE A 23 0.661 8.010 -2.693 1.00 0.00 C ATOM 325 CG PHE A 23 1.849 8.778 -3.275 1.00 0.00 C ATOM 326 CD1 PHE A 23 1.814 10.136 -3.340 1.00 0.00 C ATOM 327 CD2 PHE A 23 2.941 8.103 -3.725 1.00 0.00 C ATOM 328 CE1 PHE A 23 2.917 10.849 -3.879 1.00 0.00 C ATOM 329 CE2 PHE A 23 4.044 8.816 -4.264 1.00 0.00 C ATOM 330 CZ PHE A 23 4.009 10.174 -4.331 1.00 0.00 C ATOM 0 H PHE A 23 -1.247 7.762 -0.511 1.00 0.00 H new ATOM 0 HA PHE A 23 1.597 7.187 -0.899 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.594 7.039 -3.184 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.257 8.550 -2.927 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.947 10.672 -2.982 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.969 7.025 -3.672 1.00 0.00 H new ATOM 0 HE1 PHE A 23 2.890 11.927 -3.930 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.911 8.280 -4.621 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.847 10.716 -4.743 1.00 0.00 H new ATOM 340 N LEU A 24 1.933 9.280 0.297 1.00 0.00 N ATOM 341 CA LEU A 24 2.200 10.524 1.000 1.00 0.00 C ATOM 342 C LEU A 24 2.651 11.585 -0.005 1.00 0.00 C ATOM 343 O LEU A 24 3.679 11.426 -0.663 1.00 0.00 O ATOM 344 CB LEU A 24 3.196 10.292 2.137 1.00 0.00 C ATOM 345 CG LEU A 24 2.778 10.817 3.512 1.00 0.00 C ATOM 346 CD1 LEU A 24 3.700 10.281 4.608 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.709 12.346 3.517 1.00 0.00 C ATOM 0 H LEU A 24 2.615 8.540 0.464 1.00 0.00 H new ATOM 0 HA LEU A 24 1.292 10.898 1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.380 9.221 2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.143 10.758 1.865 1.00 0.00 H new ATOM 0 HG LEU A 24 1.775 10.449 3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.380 10.670 5.575 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.654 9.192 4.622 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.724 10.599 4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.410 12.693 4.506 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.689 12.755 3.270 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.980 12.680 2.779 1.00 0.00 H new ATOM 359 N VAL A 25 1.860 12.645 -0.093 1.00 0.00 N ATOM 360 CA VAL A 25 2.108 13.684 -1.078 1.00 0.00 C ATOM 361 C VAL A 25 3.112 14.689 -0.510 1.00 0.00 C ATOM 362 O VAL A 25 3.821 15.356 -1.262 1.00 0.00 O ATOM 363 CB VAL A 25 0.787 14.331 -1.500 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.023 15.443 -2.524 1.00 0.00 C ATOM 365 CG2 VAL A 25 -0.188 13.284 -2.041 1.00 0.00 C ATOM 0 H VAL A 25 1.047 12.806 0.502 1.00 0.00 H new ATOM 0 HA VAL A 25 2.548 13.259 -1.980 1.00 0.00 H new ATOM 0 HB VAL A 25 0.337 14.782 -0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.068 15.886 -2.807 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.663 16.210 -2.088 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.506 15.027 -3.408 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.119 13.770 -2.334 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.252 12.791 -2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.393 12.544 -1.268 1.00 0.00 H new ATOM 375 N GLN A 26 3.140 14.767 0.813 1.00 0.00 N ATOM 376 CA GLN A 26 4.021 15.704 1.488 1.00 0.00 C ATOM 377 C GLN A 26 5.481 15.284 1.308 1.00 0.00 C ATOM 378 O GLN A 26 6.368 16.130 1.217 1.00 0.00 O ATOM 379 CB GLN A 26 3.663 15.820 2.971 1.00 0.00 C ATOM 380 CG GLN A 26 2.223 16.303 3.151 1.00 0.00 C ATOM 381 CD GLN A 26 1.924 16.597 4.623 1.00 0.00 C ATOM 382 OE1 GLN A 26 2.677 17.260 5.316 1.00 0.00 O ATOM 383 NE2 GLN A 26 0.783 16.069 5.059 1.00 0.00 N ATOM 0 H GLN A 26 2.567 14.197 1.435 1.00 0.00 H new ATOM 0 HA GLN A 26 3.888 16.687 1.037 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.789 14.852 3.456 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.347 16.513 3.461 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.060 17.202 2.556 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.532 15.546 2.780 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.198 15.524 4.425 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.493 16.210 6.027 1.00 0.00 H new ATOM 392 N GLU A 27 5.686 13.975 1.261 1.00 0.00 N ATOM 393 CA GLU A 27 7.025 13.432 1.107 1.00 0.00 C ATOM 394 C GLU A 27 7.141 12.674 -0.217 1.00 0.00 C ATOM 395 O GLU A 27 8.135 11.992 -0.460 1.00 0.00 O ATOM 396 CB GLU A 27 7.390 12.531 2.289 1.00 0.00 C ATOM 397 CG GLU A 27 7.905 13.357 3.469 1.00 0.00 C ATOM 398 CD GLU A 27 6.762 14.111 4.151 1.00 0.00 C ATOM 399 OE1 GLU A 27 5.762 13.495 4.547 1.00 0.00 O ATOM 400 OE2 GLU A 27 6.938 15.384 4.264 1.00 0.00 O ATOM 0 H GLU A 27 4.947 13.275 1.327 1.00 0.00 H new ATOM 0 HA GLU A 27 7.733 14.261 1.092 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.516 11.957 2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.151 11.814 1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.394 12.702 4.190 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.656 14.066 3.121 1.00 0.00 H new ATOM 407 N ASP A 28 6.111 12.819 -1.037 1.00 0.00 N ATOM 408 CA ASP A 28 6.082 12.150 -2.327 1.00 0.00 C ATOM 409 C ASP A 28 6.728 10.769 -2.196 1.00 0.00 C ATOM 410 O ASP A 28 7.783 10.517 -2.775 1.00 0.00 O ATOM 411 CB ASP A 28 6.865 12.941 -3.376 1.00 0.00 C ATOM 412 CG ASP A 28 8.246 13.423 -2.924 1.00 0.00 C ATOM 413 OD1 ASP A 28 8.370 14.434 -2.217 1.00 0.00 O ATOM 414 OD2 ASP A 28 9.235 12.703 -3.332 1.00 0.00 O ATOM 0 H ASP A 28 5.290 13.390 -0.834 1.00 0.00 H new ATOM 0 HA ASP A 28 5.041 12.068 -2.640 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.986 12.319 -4.263 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.273 13.807 -3.673 1.00 0.00 H new ATOM 419 N LYS A 29 6.069 9.912 -1.431 1.00 0.00 N ATOM 420 CA LYS A 29 6.570 8.567 -1.209 1.00 0.00 C ATOM 421 C LYS A 29 5.391 7.596 -1.114 1.00 0.00 C ATOM 422 O LYS A 29 4.333 7.949 -0.597 1.00 0.00 O ATOM 423 CB LYS A 29 7.494 8.534 0.009 1.00 0.00 C ATOM 424 CG LYS A 29 6.724 8.863 1.290 1.00 0.00 C ATOM 425 CD LYS A 29 6.516 7.611 2.143 1.00 0.00 C ATOM 426 CE LYS A 29 7.609 7.484 3.207 1.00 0.00 C ATOM 427 NZ LYS A 29 8.932 7.291 2.571 1.00 0.00 N ATOM 0 H LYS A 29 5.191 10.123 -0.957 1.00 0.00 H new ATOM 0 HA LYS A 29 7.181 8.244 -2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.950 7.548 0.098 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.305 9.249 -0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.270 9.612 1.864 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.758 9.298 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.539 7.653 2.624 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.520 6.727 1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.625 8.379 3.829 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.389 6.643 3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.639 7.072 3.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.880 6.505 1.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.208 8.161 2.072 1.00 0.00 H new ATOM 440 N PRO A 30 5.551 6.363 -1.610 1.00 0.00 N ATOM 441 CA PRO A 30 4.455 5.391 -1.584 1.00 0.00 C ATOM 442 C PRO A 30 4.124 4.933 -0.173 1.00 0.00 C ATOM 443 O PRO A 30 4.938 5.079 0.738 1.00 0.00 O ATOM 444 CB PRO A 30 4.971 4.238 -2.448 1.00 0.00 C ATOM 445 CG PRO A 30 6.463 4.329 -2.308 1.00 0.00 C ATOM 446 CD PRO A 30 6.766 5.796 -2.227 1.00 0.00 C ATOM 0 HA PRO A 30 3.521 5.812 -1.956 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.594 3.277 -2.099 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.659 4.345 -3.487 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.807 3.807 -1.415 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.966 3.870 -3.159 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.652 5.990 -1.622 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.953 6.223 -3.212 1.00 0.00 H new ATOM 454 N ALA A 31 2.927 4.384 -0.029 1.00 0.00 N ATOM 455 CA ALA A 31 2.492 3.863 1.256 1.00 0.00 C ATOM 456 C ALA A 31 1.316 2.908 1.042 1.00 0.00 C ATOM 457 O ALA A 31 0.179 3.345 0.876 1.00 0.00 O ATOM 458 CB ALA A 31 2.138 5.025 2.187 1.00 0.00 C ATOM 0 H ALA A 31 2.245 4.289 -0.781 1.00 0.00 H new ATOM 0 HA ALA A 31 3.294 3.298 1.732 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.812 4.633 3.150 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.015 5.657 2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.335 5.614 1.744 1.00 0.00 H new ATOM 464 N CYS A 32 1.630 1.621 1.055 1.00 0.00 N ATOM 465 CA CYS A 32 0.609 0.600 0.893 1.00 0.00 C ATOM 466 C CYS A 32 0.366 -0.057 2.253 1.00 0.00 C ATOM 467 O CYS A 32 1.279 -0.154 3.072 1.00 0.00 O ATOM 468 CB CYS A 32 0.998 -0.425 -0.174 1.00 0.00 C ATOM 469 SG CYS A 32 0.002 -1.960 -0.165 1.00 0.00 S ATOM 0 H CYS A 32 2.577 1.262 1.175 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.315 1.059 0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.911 0.042 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.047 -0.689 -0.039 1.00 0.00 H new ATOM 474 N VAL A 33 -0.869 -0.492 2.453 1.00 0.00 N ATOM 475 CA VAL A 33 -1.234 -1.171 3.684 1.00 0.00 C ATOM 476 C VAL A 33 -1.917 -2.498 3.346 1.00 0.00 C ATOM 477 O VAL A 33 -2.507 -2.642 2.276 1.00 0.00 O ATOM 478 CB VAL A 33 -2.102 -0.256 4.549 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.281 -0.837 5.953 1.00 0.00 C ATOM 480 CG2 VAL A 33 -1.516 1.156 4.613 1.00 0.00 C ATOM 0 H VAL A 33 -1.630 -0.387 1.782 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.345 -1.403 4.270 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.086 -0.191 4.084 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.902 -0.167 6.548 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.762 -1.813 5.884 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.306 -0.946 6.429 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.152 1.786 5.234 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.515 1.115 5.043 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.462 1.574 3.608 1.00 0.00 H new ATOM 490 N CYS A 34 -1.814 -3.434 4.278 1.00 0.00 N ATOM 491 CA CYS A 34 -2.423 -4.741 4.096 1.00 0.00 C ATOM 492 C CYS A 34 -3.889 -4.651 4.523 1.00 0.00 C ATOM 493 O CYS A 34 -4.274 -3.734 5.248 1.00 0.00 O ATOM 494 CB CYS A 34 -1.670 -5.828 4.866 1.00 0.00 C ATOM 495 SG CYS A 34 -1.841 -7.514 4.177 1.00 0.00 S ATOM 0 H CYS A 34 -1.318 -3.314 5.161 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.368 -5.028 3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.612 -5.567 4.893 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.024 -5.834 5.897 1.00 0.00 H new ATOM 500 N HIS A 35 -4.669 -5.615 4.056 1.00 0.00 N ATOM 501 CA HIS A 35 -6.093 -5.634 4.347 1.00 0.00 C ATOM 502 C HIS A 35 -6.352 -6.504 5.579 1.00 0.00 C ATOM 503 O HIS A 35 -7.502 -6.789 5.910 1.00 0.00 O ATOM 504 CB HIS A 35 -6.891 -6.086 3.124 1.00 0.00 C ATOM 505 CG HIS A 35 -7.482 -4.950 2.322 1.00 0.00 C ATOM 506 ND1 HIS A 35 -6.927 -3.683 2.297 1.00 0.00 N ATOM 507 CD2 HIS A 35 -8.583 -4.905 1.518 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.669 -2.916 1.511 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.695 -3.676 1.029 1.00 0.00 N ATOM 0 H HIS A 35 -4.342 -6.389 3.478 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.435 -4.625 4.578 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.241 -6.675 2.476 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.696 -6.744 3.451 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.089 -3.389 2.798 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.250 -5.729 1.314 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.493 -1.873 1.291 1.00 0.00 H new ATOM 517 N SER A 36 -5.265 -6.901 6.224 1.00 0.00 N ATOM 518 CA SER A 36 -5.362 -7.711 7.426 1.00 0.00 C ATOM 519 C SER A 36 -5.843 -9.119 7.071 1.00 0.00 C ATOM 520 O SER A 36 -6.630 -9.294 6.142 1.00 0.00 O ATOM 521 CB SER A 36 -6.304 -7.071 8.447 1.00 0.00 C ATOM 522 OG SER A 36 -6.036 -7.517 9.773 1.00 0.00 O ATOM 0 H SER A 36 -4.312 -6.677 5.937 1.00 0.00 H new ATOM 0 HA SER A 36 -4.371 -7.775 7.876 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.204 -5.986 8.402 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.336 -7.307 8.187 1.00 0.00 H new ATOM 0 HG SER A 36 -6.657 -7.084 10.395 1.00 0.00 H new ATOM 528 N GLY A 37 -5.348 -10.087 7.828 1.00 0.00 N ATOM 529 CA GLY A 37 -5.715 -11.475 7.602 1.00 0.00 C ATOM 530 C GLY A 37 -4.966 -12.050 6.397 1.00 0.00 C ATOM 531 O GLY A 37 -5.287 -13.139 5.925 1.00 0.00 O ATOM 0 H GLY A 37 -4.696 -9.938 8.598 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.489 -12.064 8.491 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.790 -11.549 7.436 1.00 0.00 H new ATOM 535 N TYR A 38 -3.982 -11.294 5.936 1.00 0.00 N ATOM 536 CA TYR A 38 -3.184 -11.715 4.797 1.00 0.00 C ATOM 537 C TYR A 38 -1.690 -11.542 5.079 1.00 0.00 C ATOM 538 O TYR A 38 -1.299 -10.687 5.872 1.00 0.00 O ATOM 539 CB TYR A 38 -3.582 -10.794 3.641 1.00 0.00 C ATOM 540 CG TYR A 38 -4.730 -11.332 2.784 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.999 -11.432 3.316 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.494 -11.717 1.479 1.00 0.00 C ATOM 543 CE1 TYR A 38 -7.079 -11.940 2.509 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.575 -12.223 0.673 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.813 -12.309 1.227 1.00 0.00 C ATOM 546 OH TYR A 38 -7.833 -12.788 0.466 1.00 0.00 O ATOM 0 H TYR A 38 -3.718 -10.391 6.331 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.359 -12.767 4.574 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.868 -9.823 4.045 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.713 -10.630 3.004 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.183 -11.130 4.336 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.500 -11.639 1.063 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.077 -12.026 2.913 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.406 -12.527 -0.349 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.498 -13.011 -0.427 1.00 0.00 H new ATOM 556 N VAL A 39 -0.896 -12.368 4.414 1.00 0.00 N ATOM 557 CA VAL A 39 0.541 -12.360 4.630 1.00 0.00 C ATOM 558 C VAL A 39 1.253 -12.632 3.303 1.00 0.00 C ATOM 559 O VAL A 39 1.535 -11.706 2.545 1.00 0.00 O ATOM 560 CB VAL A 39 0.912 -13.364 5.723 1.00 0.00 C ATOM 561 CG1 VAL A 39 2.425 -13.580 5.779 1.00 0.00 C ATOM 562 CG2 VAL A 39 0.371 -12.917 7.083 1.00 0.00 C ATOM 0 H VAL A 39 -1.220 -13.047 3.726 1.00 0.00 H new ATOM 0 HA VAL A 39 0.869 -11.382 4.981 1.00 0.00 H new ATOM 0 HB VAL A 39 0.447 -14.318 5.474 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.661 -14.298 6.564 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.774 -13.963 4.820 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.920 -12.633 5.993 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.648 -13.648 7.843 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.794 -11.946 7.342 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.715 -12.838 7.035 1.00 0.00 H new ATOM 572 N GLY A 40 1.524 -13.906 3.064 1.00 0.00 N ATOM 573 CA GLY A 40 2.246 -14.307 1.869 1.00 0.00 C ATOM 574 C GLY A 40 3.315 -13.276 1.503 1.00 0.00 C ATOM 575 O GLY A 40 4.080 -12.837 2.362 1.00 0.00 O ATOM 0 H GLY A 40 1.256 -14.675 3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.713 -15.279 2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.548 -14.423 1.040 1.00 0.00 H new ATOM 579 N ALA A 41 3.335 -12.917 0.227 1.00 0.00 N ATOM 580 CA ALA A 41 4.254 -11.897 -0.249 1.00 0.00 C ATOM 581 C ALA A 41 3.455 -10.714 -0.799 1.00 0.00 C ATOM 582 O ALA A 41 2.887 -10.795 -1.886 1.00 0.00 O ATOM 583 CB ALA A 41 5.191 -12.504 -1.295 1.00 0.00 C ATOM 0 H ALA A 41 2.730 -13.314 -0.491 1.00 0.00 H new ATOM 0 HA ALA A 41 4.873 -11.526 0.568 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.881 -11.740 -1.653 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.756 -13.321 -0.847 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.605 -12.884 -2.132 1.00 0.00 H new ATOM 589 N ARG A 42 3.437 -9.641 -0.021 1.00 0.00 N ATOM 590 CA ARG A 42 2.712 -8.445 -0.413 1.00 0.00 C ATOM 591 C ARG A 42 1.208 -8.651 -0.227 1.00 0.00 C ATOM 592 O ARG A 42 0.404 -8.090 -0.969 1.00 0.00 O ATOM 593 CB ARG A 42 2.993 -8.083 -1.873 1.00 0.00 C ATOM 594 CG ARG A 42 3.244 -6.581 -2.027 1.00 0.00 C ATOM 595 CD ARG A 42 3.753 -6.252 -3.432 1.00 0.00 C ATOM 596 NE ARG A 42 2.641 -6.331 -4.405 1.00 0.00 N ATOM 597 CZ ARG A 42 2.751 -5.999 -5.709 1.00 0.00 C ATOM 598 NH1 ARG A 42 3.940 -5.690 -6.192 1.00 0.00 N ATOM 599 NH2 ARG A 42 1.662 -5.984 -6.507 1.00 0.00 N ATOM 0 H ARG A 42 3.913 -9.576 0.879 1.00 0.00 H new ATOM 0 HA ARG A 42 3.052 -7.628 0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.861 -8.639 -2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.148 -8.380 -2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.322 -6.033 -1.832 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.973 -6.252 -1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.188 -5.253 -3.445 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.543 -6.948 -3.713 1.00 0.00 H new ATOM 0 HE ARG A 42 1.734 -6.657 -4.069 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.758 -5.704 -5.582 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.041 -5.437 -7.175 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.747 -6.225 -6.126 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.754 -5.732 -7.491 1.00 0.00 H new ATOM 609 N CYS A 43 0.873 -9.459 0.769 1.00 0.00 N ATOM 610 CA CYS A 43 -0.521 -9.718 1.086 1.00 0.00 C ATOM 611 C CYS A 43 -1.134 -10.519 -0.066 1.00 0.00 C ATOM 612 O CYS A 43 -2.230 -10.206 -0.530 1.00 0.00 O ATOM 613 CB CYS A 43 -1.292 -8.423 1.353 1.00 0.00 C ATOM 614 SG CYS A 43 -0.528 -7.320 2.598 1.00 0.00 S ATOM 0 H CYS A 43 1.543 -9.943 1.367 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.585 -10.298 2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.392 -7.876 0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.299 -8.677 1.682 1.00 0.00 H new ATOM 619 N GLU A 44 -0.401 -11.536 -0.493 1.00 0.00 N ATOM 620 CA GLU A 44 -0.881 -12.413 -1.548 1.00 0.00 C ATOM 621 C GLU A 44 -1.622 -13.610 -0.948 1.00 0.00 C ATOM 622 O GLU A 44 -2.546 -14.142 -1.560 1.00 0.00 O ATOM 623 CB GLU A 44 0.272 -12.874 -2.443 1.00 0.00 C ATOM 624 CG GLU A 44 0.534 -11.864 -3.562 1.00 0.00 C ATOM 625 CD GLU A 44 -0.357 -12.144 -4.774 1.00 0.00 C ATOM 626 OE1 GLU A 44 -1.589 -12.177 -4.642 1.00 0.00 O ATOM 627 OE2 GLU A 44 0.275 -12.333 -5.883 1.00 0.00 O ATOM 0 H GLU A 44 0.522 -11.773 -0.128 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.580 -11.853 -2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.174 -13.001 -1.844 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.036 -13.847 -2.874 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.349 -10.854 -3.196 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.582 -11.908 -3.859 1.00 0.00 H new ATOM 634 N HIS A 45 -1.186 -13.999 0.242 1.00 0.00 N ATOM 635 CA HIS A 45 -1.770 -15.147 0.913 1.00 0.00 C ATOM 636 C HIS A 45 -2.790 -14.672 1.950 1.00 0.00 C ATOM 637 O HIS A 45 -2.726 -13.534 2.414 1.00 0.00 O ATOM 638 CB HIS A 45 -0.681 -16.035 1.517 1.00 0.00 C ATOM 639 CG HIS A 45 -1.122 -17.455 1.781 1.00 0.00 C ATOM 640 ND1 HIS A 45 -1.188 -18.416 0.786 1.00 0.00 N ATOM 641 CD2 HIS A 45 -1.518 -18.066 2.934 1.00 0.00 C ATOM 642 CE1 HIS A 45 -1.606 -19.550 1.329 1.00 0.00 C ATOM 643 NE2 HIS A 45 -1.811 -19.332 2.659 1.00 0.00 N ATOM 0 H HIS A 45 -0.436 -13.539 0.758 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.301 -15.764 0.188 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.176 -16.051 0.843 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.342 -15.591 2.453 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.582 -17.600 3.906 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.758 -20.484 0.809 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.136 -20.026 3.332 1.00 0.00 H new ATOM 651 N ALA A 46 -3.709 -15.568 2.283 1.00 0.00 N ATOM 652 CA ALA A 46 -4.737 -15.255 3.261 1.00 0.00 C ATOM 653 C ALA A 46 -4.566 -16.163 4.480 1.00 0.00 C ATOM 654 O ALA A 46 -4.896 -17.347 4.429 1.00 0.00 O ATOM 655 CB ALA A 46 -6.116 -15.401 2.616 1.00 0.00 C ATOM 0 H ALA A 46 -3.763 -16.509 1.893 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.643 -14.224 3.601 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -6.887 -15.166 3.349 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.197 -14.716 1.772 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.247 -16.425 2.266 1.00 0.00 H new ATOM 661 N ASP A 47 -4.050 -15.574 5.550 1.00 0.00 N ATOM 662 CA ASP A 47 -3.827 -16.315 6.779 1.00 0.00 C ATOM 663 C ASP A 47 -5.176 -16.717 7.379 1.00 0.00 C ATOM 664 O ASP A 47 -6.155 -15.981 7.264 1.00 0.00 O ATOM 665 CB ASP A 47 -3.086 -15.462 7.810 1.00 0.00 C ATOM 666 CG ASP A 47 -2.877 -16.129 9.171 1.00 0.00 C ATOM 667 OD1 ASP A 47 -2.349 -17.305 9.126 1.00 0.00 O ATOM 668 OD2 ASP A 47 -3.202 -15.554 10.220 1.00 0.00 O ATOM 0 H ASP A 47 -3.780 -14.591 5.590 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.227 -17.193 6.539 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.112 -15.190 7.402 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -3.640 -14.535 7.958 1.00 0.00 H new