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 20 THR OG1 : rot -66:sc= 0.39 USER MOD Set 1.2: A 35 HIS :FLIP no HE2:sc= -0.261 F(o=-0.93,f=0.13) USER MOD Single : A 4 HIS : no HD1:sc= -0.0648 X(o=-0.065,f=-0.062) USER MOD Single : A 6 ASN : amide:sc= -0.852 X(o=-0.85,f=-0.62) USER MOD Single : A 11 SER OG : rot -42:sc= 0.391 USER MOD Single : A 12 HIS : no HD1:sc= 0.26 K(o=0.26,f=-2.5) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : +bothHN:sc= -4.76! C(o=-4.8!,f=-14!) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 29 LYS NZ :NH3+ 176:sc= 0.316 (180deg=0.308) USER MOD Single : A 36 SER OG : rot 68:sc= 0.432 USER MOD Single : A 38 TYR OH : rot -120:sc= 0.535 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -4.565 13.904 3.567 1.00 0.00 N ATOM 45 CA HIS A 4 -3.953 14.535 2.409 1.00 0.00 C ATOM 46 C HIS A 4 -2.955 13.571 1.767 1.00 0.00 C ATOM 47 O HIS A 4 -2.054 13.994 1.044 1.00 0.00 O ATOM 48 CB HIS A 4 -3.319 15.875 2.793 1.00 0.00 C ATOM 49 CG HIS A 4 -3.055 16.787 1.619 1.00 0.00 C ATOM 50 ND1 HIS A 4 -4.052 17.526 1.005 1.00 0.00 N ATOM 51 CD2 HIS A 4 -1.899 17.072 0.954 1.00 0.00 C ATOM 52 CE1 HIS A 4 -3.508 18.221 0.016 1.00 0.00 C ATOM 53 NE2 HIS A 4 -2.175 17.938 -0.014 1.00 0.00 N ATOM 0 HA HIS A 4 -4.718 14.759 1.666 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.974 16.387 3.498 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.379 15.686 3.312 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.925 16.663 1.177 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.029 18.893 -0.649 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.500 18.328 -0.672 1.00 0.00 H new ATOM 61 N PHE A 5 -3.149 12.291 2.052 1.00 0.00 N ATOM 62 CA PHE A 5 -2.310 11.259 1.468 1.00 0.00 C ATOM 63 C PHE A 5 -3.145 10.278 0.642 1.00 0.00 C ATOM 64 O PHE A 5 -3.584 9.249 1.151 1.00 0.00 O ATOM 65 CB PHE A 5 -1.658 10.503 2.628 1.00 0.00 C ATOM 66 CG PHE A 5 -1.125 11.410 3.739 1.00 0.00 C ATOM 67 CD1 PHE A 5 -0.395 12.513 3.425 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.379 11.110 5.041 1.00 0.00 C ATOM 69 CE1 PHE A 5 0.100 13.354 4.456 1.00 0.00 C ATOM 70 CE2 PHE A 5 -0.884 11.952 6.073 1.00 0.00 C ATOM 71 CZ PHE A 5 -0.155 13.055 5.758 1.00 0.00 C ATOM 0 H PHE A 5 -3.875 11.946 2.680 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.569 11.710 0.809 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.387 9.813 3.054 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.837 9.900 2.240 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.192 12.749 2.391 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.957 10.232 5.290 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.679 14.231 4.207 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.087 11.716 7.107 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.222 13.695 6.542 1.00 0.00 H new ATOM 81 N ASN A 6 -3.338 10.633 -0.621 1.00 0.00 N ATOM 82 CA ASN A 6 -4.193 9.849 -1.495 1.00 0.00 C ATOM 83 C ASN A 6 -3.637 9.894 -2.920 1.00 0.00 C ATOM 84 O ASN A 6 -2.496 10.301 -3.132 1.00 0.00 O ATOM 85 CB ASN A 6 -5.615 10.413 -1.525 1.00 0.00 C ATOM 86 CG ASN A 6 -6.060 10.850 -0.128 1.00 0.00 C ATOM 87 OD1 ASN A 6 -6.680 10.107 0.616 1.00 0.00 O ATOM 88 ND2 ASN A 6 -5.711 12.095 0.187 1.00 0.00 N ATOM 0 H ASN A 6 -2.917 11.452 -1.059 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.218 8.828 -1.115 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.659 11.262 -2.207 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.301 9.659 -1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.962 12.480 1.097 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.192 12.664 -0.482 1.00 0.00 H new ATOM 95 N ASP A 7 -4.470 9.471 -3.860 1.00 0.00 N ATOM 96 CA ASP A 7 -4.070 9.444 -5.257 1.00 0.00 C ATOM 97 C ASP A 7 -2.964 8.404 -5.446 1.00 0.00 C ATOM 98 O ASP A 7 -2.170 8.500 -6.381 1.00 0.00 O ATOM 99 CB ASP A 7 -3.523 10.803 -5.699 1.00 0.00 C ATOM 100 CG ASP A 7 -3.877 11.207 -7.131 1.00 0.00 C ATOM 101 OD1 ASP A 7 -5.041 11.498 -7.442 1.00 0.00 O ATOM 102 OD2 ASP A 7 -2.886 11.217 -7.956 1.00 0.00 O ATOM 0 H ASP A 7 -5.420 9.144 -3.682 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.947 9.197 -5.855 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.898 11.568 -5.019 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.438 10.791 -5.598 1.00 0.00 H new ATOM 107 N CYS A 8 -2.947 7.433 -4.544 1.00 0.00 N ATOM 108 CA CYS A 8 -1.919 6.407 -4.569 1.00 0.00 C ATOM 109 C CYS A 8 -1.808 5.872 -5.998 1.00 0.00 C ATOM 110 O CYS A 8 -2.752 5.281 -6.519 1.00 0.00 O ATOM 111 CB CYS A 8 -2.209 5.291 -3.563 1.00 0.00 C ATOM 112 SG CYS A 8 -3.425 4.045 -4.129 1.00 0.00 S ATOM 0 H CYS A 8 -3.629 7.336 -3.792 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.964 6.839 -4.269 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.274 4.784 -3.325 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.573 5.740 -2.639 1.00 0.00 H new ATOM 117 N PRO A 9 -0.656 6.069 -6.655 1.00 0.00 N ATOM 118 CA PRO A 9 -0.479 5.585 -8.026 1.00 0.00 C ATOM 119 C PRO A 9 -0.424 4.068 -8.101 1.00 0.00 C ATOM 120 O PRO A 9 -0.689 3.384 -7.113 1.00 0.00 O ATOM 121 CB PRO A 9 0.842 6.222 -8.467 1.00 0.00 C ATOM 122 CG PRO A 9 1.594 6.408 -7.181 1.00 0.00 C ATOM 123 CD PRO A 9 0.551 6.755 -6.158 1.00 0.00 C ATOM 0 HA PRO A 9 -1.316 5.856 -8.670 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.385 5.579 -9.159 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.678 7.172 -8.976 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.130 5.500 -6.904 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.336 7.201 -7.271 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.831 6.406 -5.164 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.401 7.832 -6.087 1.00 0.00 H new ATOM 131 N ASP A 10 -0.079 3.577 -9.282 1.00 0.00 N ATOM 132 CA ASP A 10 0.034 2.144 -9.493 1.00 0.00 C ATOM 133 C ASP A 10 -1.357 1.558 -9.742 1.00 0.00 C ATOM 134 O ASP A 10 -1.484 0.414 -10.178 1.00 0.00 O ATOM 135 CB ASP A 10 0.626 1.452 -8.264 1.00 0.00 C ATOM 136 CG ASP A 10 1.779 2.200 -7.592 1.00 0.00 C ATOM 137 OD1 ASP A 10 2.652 2.695 -8.403 1.00 0.00 O ATOM 138 OD2 ASP A 10 1.840 2.304 -6.359 1.00 0.00 O ATOM 0 H ASP A 10 0.126 4.146 -10.103 1.00 0.00 H new ATOM 0 HA ASP A 10 0.688 1.980 -10.349 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.168 1.305 -7.531 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.977 0.462 -8.557 1.00 0.00 H new ATOM 143 N SER A 11 -2.366 2.368 -9.455 1.00 0.00 N ATOM 144 CA SER A 11 -3.743 1.937 -9.624 1.00 0.00 C ATOM 145 C SER A 11 -3.902 0.493 -9.146 1.00 0.00 C ATOM 146 O SER A 11 -4.696 -0.265 -9.701 1.00 0.00 O ATOM 147 CB SER A 11 -4.184 2.064 -11.083 1.00 0.00 C ATOM 148 OG SER A 11 -5.587 1.862 -11.236 1.00 0.00 O ATOM 0 H SER A 11 -2.257 3.320 -9.107 1.00 0.00 H new ATOM 0 HA SER A 11 -4.380 2.585 -9.022 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.917 3.052 -11.458 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.645 1.336 -11.690 1.00 0.00 H new ATOM 0 HG SER A 11 -5.872 1.108 -10.679 1.00 0.00 H new ATOM 154 N HIS A 12 -3.135 0.155 -8.119 1.00 0.00 N ATOM 155 CA HIS A 12 -3.166 -1.191 -7.573 1.00 0.00 C ATOM 156 C HIS A 12 -2.848 -2.200 -8.678 1.00 0.00 C ATOM 157 O HIS A 12 -3.694 -2.490 -9.522 1.00 0.00 O ATOM 158 CB HIS A 12 -4.504 -1.468 -6.884 1.00 0.00 C ATOM 159 CG HIS A 12 -5.001 -0.327 -6.029 1.00 0.00 C ATOM 160 ND1 HIS A 12 -5.811 0.682 -6.521 1.00 0.00 N ATOM 161 CD2 HIS A 12 -4.796 -0.047 -4.710 1.00 0.00 C ATOM 162 CE1 HIS A 12 -6.075 1.525 -5.535 1.00 0.00 C ATOM 163 NE2 HIS A 12 -5.444 1.073 -4.412 1.00 0.00 N ATOM 0 H HIS A 12 -2.489 0.790 -7.651 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.400 -1.293 -6.804 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.253 -1.692 -7.644 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.404 -2.358 -6.262 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.206 -0.637 -4.024 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.683 2.415 -5.607 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.467 1.521 -3.496 1.00 0.00 H new ATOM 171 N THR A 13 -1.625 -2.710 -8.637 1.00 0.00 N ATOM 172 CA THR A 13 -1.184 -3.679 -9.625 1.00 0.00 C ATOM 173 C THR A 13 -0.121 -4.603 -9.028 1.00 0.00 C ATOM 174 O THR A 13 -0.216 -5.824 -9.150 1.00 0.00 O ATOM 175 CB THR A 13 -0.699 -2.911 -10.856 1.00 0.00 C ATOM 176 OG1 THR A 13 -0.149 -3.919 -11.700 1.00 0.00 O ATOM 177 CG2 THR A 13 0.487 -1.996 -10.546 1.00 0.00 C ATOM 0 H THR A 13 -0.926 -2.470 -7.934 1.00 0.00 H new ATOM 0 HA THR A 13 -2.002 -4.331 -9.932 1.00 0.00 H new ATOM 0 HB THR A 13 -1.519 -2.317 -11.259 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.188 -3.508 -12.523 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.791 -1.475 -11.454 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.196 -1.267 -9.789 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.320 -2.593 -10.174 1.00 0.00 H new ATOM 185 N GLN A 14 0.866 -3.987 -8.395 1.00 0.00 N ATOM 186 CA GLN A 14 1.968 -4.737 -7.818 1.00 0.00 C ATOM 187 C GLN A 14 2.386 -4.122 -6.481 1.00 0.00 C ATOM 188 O GLN A 14 3.519 -3.668 -6.329 1.00 0.00 O ATOM 189 CB GLN A 14 3.153 -4.801 -8.786 1.00 0.00 C ATOM 190 CG GLN A 14 2.803 -5.624 -10.027 1.00 0.00 C ATOM 191 CD GLN A 14 4.032 -5.825 -10.916 1.00 0.00 C ATOM 192 OE1 GLN A 14 4.269 -5.095 -11.865 1.00 0.00 O ATOM 193 NE2 GLN A 14 4.798 -6.851 -10.557 1.00 0.00 N ATOM 0 H GLN A 14 0.926 -2.977 -8.269 1.00 0.00 H new ATOM 0 HA GLN A 14 1.632 -5.758 -7.637 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.439 -3.792 -9.083 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.014 -5.242 -8.284 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.406 -6.593 -9.725 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.019 -5.120 -10.593 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.541 -7.422 -9.752 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.642 -7.067 -11.087 1.00 0.00 H new ATOM 202 N PHE A 15 1.448 -4.127 -5.546 1.00 0.00 N ATOM 203 CA PHE A 15 1.710 -3.594 -4.219 1.00 0.00 C ATOM 204 C PHE A 15 0.784 -4.229 -3.180 1.00 0.00 C ATOM 205 O PHE A 15 1.248 -4.743 -2.163 1.00 0.00 O ATOM 206 CB PHE A 15 1.434 -2.090 -4.280 1.00 0.00 C ATOM 207 CG PHE A 15 2.632 -1.255 -4.733 1.00 0.00 C ATOM 208 CD1 PHE A 15 3.593 -0.901 -3.836 1.00 0.00 C ATOM 209 CD2 PHE A 15 2.738 -0.866 -6.031 1.00 0.00 C ATOM 210 CE1 PHE A 15 4.705 -0.126 -4.257 1.00 0.00 C ATOM 211 CE2 PHE A 15 3.850 -0.090 -6.452 1.00 0.00 C ATOM 212 CZ PHE A 15 4.811 0.263 -5.556 1.00 0.00 C ATOM 0 H PHE A 15 0.505 -4.492 -5.680 1.00 0.00 H new ATOM 0 HA PHE A 15 2.738 -3.808 -3.928 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.602 -1.911 -4.961 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.119 -1.749 -3.294 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.509 -1.210 -2.804 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.976 -1.147 -6.743 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.467 0.155 -3.546 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.933 0.220 -7.483 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.658 0.852 -5.876 1.00 0.00 H new ATOM 222 N CYS A 16 -0.507 -4.174 -3.472 1.00 0.00 N ATOM 223 CA CYS A 16 -1.499 -4.766 -2.591 1.00 0.00 C ATOM 224 C CYS A 16 -2.750 -5.075 -3.415 1.00 0.00 C ATOM 225 O CYS A 16 -3.299 -4.191 -4.073 1.00 0.00 O ATOM 226 CB CYS A 16 -1.811 -3.858 -1.399 1.00 0.00 C ATOM 227 SG CYS A 16 -0.908 -2.267 -1.391 1.00 0.00 S ATOM 0 H CYS A 16 -0.889 -3.729 -4.306 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.107 -5.690 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.881 -3.652 -1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.579 -4.396 -0.480 1.00 0.00 H new ATOM 232 N PHE A 17 -3.166 -6.331 -3.352 1.00 0.00 N ATOM 233 CA PHE A 17 -4.395 -6.747 -4.007 1.00 0.00 C ATOM 234 C PHE A 17 -5.568 -6.741 -3.025 1.00 0.00 C ATOM 235 O PHE A 17 -6.621 -6.172 -3.314 1.00 0.00 O ATOM 236 CB PHE A 17 -4.173 -8.175 -4.509 1.00 0.00 C ATOM 237 CG PHE A 17 -3.073 -8.300 -5.566 1.00 0.00 C ATOM 238 CD1 PHE A 17 -1.782 -8.485 -5.182 1.00 0.00 C ATOM 239 CD2 PHE A 17 -3.386 -8.225 -6.887 1.00 0.00 C ATOM 240 CE1 PHE A 17 -0.760 -8.600 -6.162 1.00 0.00 C ATOM 241 CE2 PHE A 17 -2.365 -8.340 -7.866 1.00 0.00 C ATOM 242 CZ PHE A 17 -1.073 -8.525 -7.483 1.00 0.00 C ATOM 0 H PHE A 17 -2.674 -7.075 -2.857 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.633 -6.062 -4.821 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.922 -8.812 -3.661 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.107 -8.552 -4.925 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.534 -8.544 -4.133 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.412 -8.078 -7.191 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.266 -8.747 -5.858 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.614 -8.281 -8.915 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.296 -8.612 -8.228 1.00 0.00 H new ATOM 252 N HIS A 18 -5.348 -7.379 -1.886 1.00 0.00 N ATOM 253 CA HIS A 18 -6.317 -7.335 -0.804 1.00 0.00 C ATOM 254 C HIS A 18 -5.761 -6.496 0.349 1.00 0.00 C ATOM 255 O HIS A 18 -5.580 -7.000 1.456 1.00 0.00 O ATOM 256 CB HIS A 18 -6.714 -8.748 -0.372 1.00 0.00 C ATOM 257 CG HIS A 18 -5.603 -9.522 0.295 1.00 0.00 C ATOM 258 ND1 HIS A 18 -4.656 -10.238 -0.416 1.00 0.00 N ATOM 259 CD2 HIS A 18 -5.296 -9.682 1.615 1.00 0.00 C ATOM 260 CE1 HIS A 18 -3.822 -10.801 0.446 1.00 0.00 C ATOM 261 NE2 HIS A 18 -4.221 -10.456 1.703 1.00 0.00 N ATOM 0 H HIS A 18 -4.513 -7.930 -1.688 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.232 -6.853 -1.150 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.559 -8.683 0.313 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.054 -9.302 -1.247 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.608 -10.319 -1.432 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.835 -9.252 2.446 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.975 -11.423 0.197 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.768 -10.745 2.570 1.00 0.00 H new ATOM 269 N GLY A 19 -5.508 -5.231 0.049 1.00 0.00 N ATOM 270 CA GLY A 19 -4.967 -4.321 1.044 1.00 0.00 C ATOM 271 C GLY A 19 -5.228 -2.865 0.655 1.00 0.00 C ATOM 272 O GLY A 19 -5.492 -2.568 -0.510 1.00 0.00 O ATOM 0 H GLY A 19 -5.667 -4.815 -0.868 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.418 -4.528 2.015 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.895 -4.487 1.149 1.00 0.00 H new ATOM 276 N THR A 20 -5.142 -1.994 1.650 1.00 0.00 N ATOM 277 CA THR A 20 -5.345 -0.573 1.421 1.00 0.00 C ATOM 278 C THR A 20 -4.132 0.029 0.710 1.00 0.00 C ATOM 279 O THR A 20 -3.110 -0.635 0.546 1.00 0.00 O ATOM 280 CB THR A 20 -5.647 0.083 2.769 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.996 -1.007 3.617 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.912 0.944 2.731 1.00 0.00 C ATOM 0 H THR A 20 -4.935 -2.245 2.617 1.00 0.00 H new ATOM 0 HA THR A 20 -6.192 -0.394 0.759 1.00 0.00 H new ATOM 0 HB THR A 20 -4.798 0.697 3.071 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.834 -1.409 3.305 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.081 1.386 3.713 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.791 1.736 1.992 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.766 0.323 2.461 1.00 0.00 H new ATOM 290 N CYS A 21 -4.285 1.283 0.307 1.00 0.00 N ATOM 291 CA CYS A 21 -3.213 1.985 -0.377 1.00 0.00 C ATOM 292 C CYS A 21 -3.091 3.384 0.232 1.00 0.00 C ATOM 293 O CYS A 21 -4.037 3.887 0.835 1.00 0.00 O ATOM 294 CB CYS A 21 -3.444 2.038 -1.888 1.00 0.00 C ATOM 295 SG CYS A 21 -4.423 3.473 -2.465 1.00 0.00 S ATOM 0 H CYS A 21 -5.135 1.830 0.441 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.276 1.446 -0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.476 2.051 -2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.950 1.123 -2.196 1.00 0.00 H new ATOM 300 N ARG A 22 -1.918 3.973 0.052 1.00 0.00 N ATOM 301 CA ARG A 22 -1.648 5.287 0.608 1.00 0.00 C ATOM 302 C ARG A 22 -0.374 5.873 -0.008 1.00 0.00 C ATOM 303 O ARG A 22 0.626 5.173 -0.157 1.00 0.00 O ATOM 304 CB ARG A 22 -1.485 5.220 2.128 1.00 0.00 C ATOM 305 CG ARG A 22 -1.262 6.614 2.718 1.00 0.00 C ATOM 306 CD ARG A 22 -1.314 6.577 4.247 1.00 0.00 C ATOM 307 NE ARG A 22 -0.680 7.792 4.804 1.00 0.00 N ATOM 308 CZ ARG A 22 -0.538 8.034 6.125 1.00 0.00 C ATOM 309 NH1 ARG A 22 -1.173 7.262 6.989 1.00 0.00 N ATOM 310 NH2 ARG A 22 0.241 9.048 6.557 1.00 0.00 N ATOM 0 H ARG A 22 -1.144 3.564 -0.471 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.498 5.927 0.373 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.373 4.771 2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.642 4.576 2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.296 7.000 2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.022 7.298 2.341 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.349 6.510 4.582 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.802 5.688 4.615 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.328 8.491 4.149 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.759 6.497 6.655 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.077 7.431 7.990 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.728 9.639 5.884 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.342 9.223 7.557 1.00 0.00 H new ATOM 320 N PHE A 23 -0.454 7.151 -0.350 1.00 0.00 N ATOM 321 CA PHE A 23 0.701 7.858 -0.876 1.00 0.00 C ATOM 322 C PHE A 23 0.845 9.234 -0.224 1.00 0.00 C ATOM 323 O PHE A 23 -0.026 10.090 -0.371 1.00 0.00 O ATOM 324 CB PHE A 23 0.466 8.040 -2.378 1.00 0.00 C ATOM 325 CG PHE A 23 1.497 8.940 -3.064 1.00 0.00 C ATOM 326 CD1 PHE A 23 1.285 10.282 -3.137 1.00 0.00 C ATOM 327 CD2 PHE A 23 2.622 8.398 -3.600 1.00 0.00 C ATOM 328 CE1 PHE A 23 2.242 11.117 -3.773 1.00 0.00 C ATOM 329 CE2 PHE A 23 3.578 9.233 -4.236 1.00 0.00 C ATOM 330 CZ PHE A 23 3.368 10.574 -4.310 1.00 0.00 C ATOM 0 H PHE A 23 -1.301 7.715 -0.273 1.00 0.00 H new ATOM 0 HA PHE A 23 1.610 7.292 -0.671 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.476 7.062 -2.858 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.528 8.460 -2.532 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.390 10.712 -2.712 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.789 7.333 -3.542 1.00 0.00 H new ATOM 0 HE1 PHE A 23 2.076 12.183 -3.830 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.473 8.803 -4.661 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.095 11.208 -4.795 1.00 0.00 H new ATOM 340 N LEU A 24 1.953 9.405 0.483 1.00 0.00 N ATOM 341 CA LEU A 24 2.216 10.658 1.171 1.00 0.00 C ATOM 342 C LEU A 24 2.642 11.714 0.150 1.00 0.00 C ATOM 343 O LEU A 24 3.673 11.570 -0.506 1.00 0.00 O ATOM 344 CB LEU A 24 3.229 10.447 2.298 1.00 0.00 C ATOM 345 CG LEU A 24 2.666 9.907 3.614 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.461 8.393 3.541 1.00 0.00 C ATOM 347 CD2 LEU A 24 3.550 10.310 4.795 1.00 0.00 C ATOM 0 H LEU A 24 2.679 8.697 0.594 1.00 0.00 H new ATOM 0 HA LEU A 24 1.311 11.027 1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.997 9.759 1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.721 11.398 2.500 1.00 0.00 H new ATOM 0 HG LEU A 24 1.687 10.357 3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.060 8.034 4.489 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.761 8.159 2.739 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.416 7.906 3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.127 9.913 5.718 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.553 9.907 4.653 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.601 11.397 4.857 1.00 0.00 H new ATOM 359 N VAL A 25 1.828 12.754 0.048 1.00 0.00 N ATOM 360 CA VAL A 25 2.100 13.829 -0.891 1.00 0.00 C ATOM 361 C VAL A 25 3.165 14.757 -0.302 1.00 0.00 C ATOM 362 O VAL A 25 3.894 15.418 -1.040 1.00 0.00 O ATOM 363 CB VAL A 25 0.802 14.557 -1.245 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.074 15.745 -2.171 1.00 0.00 C ATOM 365 CG2 VAL A 25 -0.212 13.597 -1.868 1.00 0.00 C ATOM 0 H VAL A 25 0.979 12.875 0.601 1.00 0.00 H new ATOM 0 HA VAL A 25 2.497 13.429 -1.824 1.00 0.00 H new ATOM 0 HB VAL A 25 0.373 14.945 -0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.135 16.245 -2.407 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.744 16.447 -1.675 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.537 15.390 -3.092 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.126 14.140 -2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.206 13.166 -2.778 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.440 12.800 -1.161 1.00 0.00 H new ATOM 375 N GLN A 26 3.220 14.776 1.022 1.00 0.00 N ATOM 376 CA GLN A 26 4.128 15.671 1.719 1.00 0.00 C ATOM 377 C GLN A 26 5.579 15.264 1.459 1.00 0.00 C ATOM 378 O GLN A 26 6.477 16.103 1.484 1.00 0.00 O ATOM 379 CB GLN A 26 3.826 15.697 3.219 1.00 0.00 C ATOM 380 CG GLN A 26 3.784 14.281 3.796 1.00 0.00 C ATOM 381 CD GLN A 26 4.120 14.286 5.288 1.00 0.00 C ATOM 382 OE1 GLN A 26 5.167 13.827 5.716 1.00 0.00 O ATOM 383 NE2 GLN A 26 3.177 14.827 6.053 1.00 0.00 N ATOM 0 H GLN A 26 2.651 14.187 1.630 1.00 0.00 H new ATOM 0 HA GLN A 26 3.980 16.680 1.334 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.587 16.282 3.736 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.871 16.192 3.392 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.794 13.852 3.644 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.491 13.646 3.263 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.324 15.193 5.629 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.306 14.877 7.064 1.00 0.00 H new ATOM 392 N GLU A 27 5.764 13.974 1.215 1.00 0.00 N ATOM 393 CA GLU A 27 7.090 13.445 0.949 1.00 0.00 C ATOM 394 C GLU A 27 7.101 12.681 -0.377 1.00 0.00 C ATOM 395 O GLU A 27 8.088 12.030 -0.714 1.00 0.00 O ATOM 396 CB GLU A 27 7.567 12.555 2.098 1.00 0.00 C ATOM 397 CG GLU A 27 7.842 13.383 3.355 1.00 0.00 C ATOM 398 CD GLU A 27 8.366 12.500 4.489 1.00 0.00 C ATOM 399 OE1 GLU A 27 8.079 11.295 4.520 1.00 0.00 O ATOM 400 OE2 GLU A 27 9.100 13.109 5.359 1.00 0.00 O ATOM 0 H GLU A 27 5.017 13.280 1.196 1.00 0.00 H new ATOM 0 HA GLU A 27 7.784 14.282 0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.812 11.799 2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.473 12.026 1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.570 14.162 3.130 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.927 13.884 3.672 1.00 0.00 H new ATOM 407 N ASP A 28 5.991 12.787 -1.093 1.00 0.00 N ATOM 408 CA ASP A 28 5.866 12.127 -2.381 1.00 0.00 C ATOM 409 C ASP A 28 6.532 10.752 -2.311 1.00 0.00 C ATOM 410 O ASP A 28 7.597 10.544 -2.888 1.00 0.00 O ATOM 411 CB ASP A 28 6.558 12.932 -3.482 1.00 0.00 C ATOM 412 CG ASP A 28 6.001 14.339 -3.703 1.00 0.00 C ATOM 413 OD1 ASP A 28 4.723 14.399 -3.874 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.747 15.329 -3.710 1.00 0.00 O ATOM 0 H ASP A 28 5.170 13.320 -0.805 1.00 0.00 H new ATOM 0 HA ASP A 28 4.805 12.038 -2.613 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.618 13.011 -3.241 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.484 12.377 -4.417 1.00 0.00 H new ATOM 419 N LYS A 29 5.875 9.847 -1.598 1.00 0.00 N ATOM 420 CA LYS A 29 6.376 8.490 -1.469 1.00 0.00 C ATOM 421 C LYS A 29 5.197 7.528 -1.312 1.00 0.00 C ATOM 422 O LYS A 29 4.274 7.792 -0.543 1.00 0.00 O ATOM 423 CB LYS A 29 7.397 8.401 -0.331 1.00 0.00 C ATOM 424 CG LYS A 29 6.815 8.956 0.970 1.00 0.00 C ATOM 425 CD LYS A 29 7.661 8.532 2.173 1.00 0.00 C ATOM 426 CE LYS A 29 9.120 8.957 1.994 1.00 0.00 C ATOM 427 NZ LYS A 29 9.804 9.027 3.305 1.00 0.00 N ATOM 0 H LYS A 29 5.001 10.028 -1.105 1.00 0.00 H new ATOM 0 HA LYS A 29 6.911 8.195 -2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.696 7.363 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.295 8.958 -0.599 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.770 10.044 0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.792 8.600 1.096 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.257 8.979 3.082 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.606 7.451 2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.635 8.248 1.346 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.164 9.928 1.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.809 9.251 3.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.365 9.769 3.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.719 8.111 3.790 1.00 0.00 H new ATOM 440 N PRO A 30 5.205 6.399 -2.034 1.00 0.00 N ATOM 441 CA PRO A 30 4.123 5.418 -1.913 1.00 0.00 C ATOM 442 C PRO A 30 4.126 4.720 -0.563 1.00 0.00 C ATOM 443 O PRO A 30 5.100 4.807 0.183 1.00 0.00 O ATOM 444 CB PRO A 30 4.392 4.439 -3.058 1.00 0.00 C ATOM 445 CG PRO A 30 5.878 4.530 -3.263 1.00 0.00 C ATOM 446 CD PRO A 30 6.225 5.969 -3.007 1.00 0.00 C ATOM 0 HA PRO A 30 3.138 5.880 -1.975 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.085 3.426 -2.799 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.846 4.717 -3.959 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.411 3.869 -2.579 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.155 4.232 -4.274 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.233 6.074 -2.605 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.183 6.561 -3.921 1.00 0.00 H new ATOM 454 N ALA A 31 3.025 4.039 -0.283 1.00 0.00 N ATOM 455 CA ALA A 31 2.904 3.287 0.956 1.00 0.00 C ATOM 456 C ALA A 31 1.727 2.317 0.845 1.00 0.00 C ATOM 457 O ALA A 31 0.582 2.741 0.689 1.00 0.00 O ATOM 458 CB ALA A 31 2.754 4.257 2.129 1.00 0.00 C ATOM 0 H ALA A 31 2.208 3.992 -0.892 1.00 0.00 H new ATOM 0 HA ALA A 31 3.802 2.696 1.136 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.663 3.694 3.058 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.630 4.903 2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.862 4.866 1.986 1.00 0.00 H new ATOM 464 N CYS A 32 2.046 1.034 0.931 1.00 0.00 N ATOM 465 CA CYS A 32 1.033 0.001 0.810 1.00 0.00 C ATOM 466 C CYS A 32 0.636 -0.449 2.218 1.00 0.00 C ATOM 467 O CYS A 32 1.472 -0.494 3.118 1.00 0.00 O ATOM 468 CB CYS A 32 1.518 -1.170 -0.047 1.00 0.00 C ATOM 469 SG CYS A 32 0.491 -2.681 0.065 1.00 0.00 S ATOM 0 H CYS A 32 2.993 0.687 1.083 1.00 0.00 H new ATOM 0 HA CYS A 32 0.159 0.403 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.555 -0.849 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.538 -1.418 0.246 1.00 0.00 H new ATOM 474 N VAL A 33 -0.642 -0.770 2.363 1.00 0.00 N ATOM 475 CA VAL A 33 -1.150 -1.256 3.635 1.00 0.00 C ATOM 476 C VAL A 33 -2.077 -2.448 3.385 1.00 0.00 C ATOM 477 O VAL A 33 -2.744 -2.516 2.355 1.00 0.00 O ATOM 478 CB VAL A 33 -1.833 -0.117 4.395 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.314 -0.587 5.769 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.904 1.091 4.523 1.00 0.00 C ATOM 0 H VAL A 33 -1.340 -0.703 1.622 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.332 -1.605 4.266 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.707 0.192 3.822 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.796 0.241 6.289 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.027 -1.402 5.646 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.462 -0.936 6.353 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.414 1.886 5.067 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.003 0.801 5.064 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.632 1.448 3.530 1.00 0.00 H new ATOM 490 N CYS A 34 -2.088 -3.359 4.348 1.00 0.00 N ATOM 491 CA CYS A 34 -2.915 -4.549 4.241 1.00 0.00 C ATOM 492 C CYS A 34 -3.803 -4.629 5.485 1.00 0.00 C ATOM 493 O CYS A 34 -3.553 -3.945 6.476 1.00 0.00 O ATOM 494 CB CYS A 34 -2.070 -5.811 4.062 1.00 0.00 C ATOM 495 SG CYS A 34 -1.366 -6.033 2.388 1.00 0.00 S ATOM 0 H CYS A 34 -1.538 -3.297 5.205 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.541 -4.481 3.351 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.254 -5.790 4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.684 -6.679 4.300 1.00 0.00 H new ATOM 500 N HIS A 35 -4.822 -5.471 5.392 1.00 0.00 N ATOM 501 CA HIS A 35 -5.835 -5.537 6.431 1.00 0.00 C ATOM 502 C HIS A 35 -5.423 -6.568 7.483 1.00 0.00 C ATOM 503 O HIS A 35 -4.947 -6.208 8.558 1.00 0.00 O ATOM 504 CB HIS A 35 -7.213 -5.821 5.830 1.00 0.00 C ATOM 505 CG HIS A 35 -7.593 -4.895 4.700 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.512 -5.059 3.347 1.00 0.00 N flip ATOM 507 CD2 HIS A 35 -8.122 -3.633 4.909 1.00 0.00 C flip ATOM 508 CE1 HIS A 35 -7.970 -3.958 2.763 1.00 0.00 C flip ATOM 509 NE2 HIS A 35 -8.347 -3.073 3.729 1.00 0.00 N flip ATOM 0 H HIS A 35 -4.968 -6.113 4.613 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.913 -4.571 6.930 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.235 -6.849 5.467 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.964 -5.745 6.617 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.160 -5.887 2.866 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.318 -3.181 5.870 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.033 -3.791 1.698 1.00 0.00 H new ATOM 517 N SER A 36 -5.622 -7.832 7.137 1.00 0.00 N ATOM 518 CA SER A 36 -5.327 -8.917 8.057 1.00 0.00 C ATOM 519 C SER A 36 -5.877 -10.234 7.508 1.00 0.00 C ATOM 520 O SER A 36 -6.623 -10.240 6.530 1.00 0.00 O ATOM 521 CB SER A 36 -5.910 -8.635 9.444 1.00 0.00 C ATOM 522 OG SER A 36 -4.902 -8.278 10.385 1.00 0.00 O ATOM 0 H SER A 36 -5.984 -8.129 6.231 1.00 0.00 H new ATOM 0 HA SER A 36 -4.244 -8.997 8.156 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.641 -7.830 9.373 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.442 -9.517 9.800 1.00 0.00 H new ATOM 0 HG SER A 36 -4.531 -7.402 10.150 1.00 0.00 H new ATOM 528 N GLY A 37 -5.486 -11.320 8.160 1.00 0.00 N ATOM 529 CA GLY A 37 -5.973 -12.635 7.782 1.00 0.00 C ATOM 530 C GLY A 37 -5.363 -13.085 6.453 1.00 0.00 C ATOM 531 O GLY A 37 -6.065 -13.603 5.587 1.00 0.00 O ATOM 0 H GLY A 37 -4.838 -11.315 8.947 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.727 -13.356 8.562 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.060 -12.614 7.699 1.00 0.00 H new ATOM 535 N TYR A 38 -4.060 -12.869 6.334 1.00 0.00 N ATOM 536 CA TYR A 38 -3.349 -13.241 5.123 1.00 0.00 C ATOM 537 C TYR A 38 -1.839 -13.296 5.368 1.00 0.00 C ATOM 538 O TYR A 38 -1.385 -13.130 6.499 1.00 0.00 O ATOM 539 CB TYR A 38 -3.647 -12.139 4.104 1.00 0.00 C ATOM 540 CG TYR A 38 -2.669 -10.964 4.153 1.00 0.00 C ATOM 541 CD1 TYR A 38 -2.759 -10.033 5.168 1.00 0.00 C ATOM 542 CD2 TYR A 38 -1.697 -10.835 3.183 1.00 0.00 C ATOM 543 CE1 TYR A 38 -1.838 -8.927 5.214 1.00 0.00 C ATOM 544 CE2 TYR A 38 -0.775 -9.728 3.229 1.00 0.00 C ATOM 545 CZ TYR A 38 -0.892 -8.830 4.243 1.00 0.00 C ATOM 546 OH TYR A 38 -0.022 -7.785 4.286 1.00 0.00 O ATOM 0 H TYR A 38 -3.480 -12.442 7.056 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.666 -14.226 4.780 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.631 -12.570 3.103 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.657 -11.765 4.274 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.520 -10.134 5.928 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.627 -11.564 2.389 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.898 -8.191 6.002 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.009 -9.615 2.476 1.00 0.00 H new ATOM 0 HH TYR A 38 -0.111 -7.251 3.469 1.00 0.00 H new ATOM 556 N VAL A 39 -1.105 -13.530 4.290 1.00 0.00 N ATOM 557 CA VAL A 39 0.338 -13.673 4.385 1.00 0.00 C ATOM 558 C VAL A 39 0.986 -12.287 4.376 1.00 0.00 C ATOM 559 O VAL A 39 0.427 -11.333 4.914 1.00 0.00 O ATOM 560 CB VAL A 39 0.848 -14.579 3.263 1.00 0.00 C ATOM 561 CG1 VAL A 39 0.099 -15.913 3.253 1.00 0.00 C ATOM 562 CG2 VAL A 39 0.746 -13.881 1.905 1.00 0.00 C ATOM 0 H VAL A 39 -1.482 -13.624 3.347 1.00 0.00 H new ATOM 0 HA VAL A 39 0.613 -14.154 5.324 1.00 0.00 H new ATOM 0 HB VAL A 39 1.901 -14.788 3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.481 -16.538 2.446 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.247 -16.420 4.206 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.965 -15.732 3.100 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.115 -14.547 1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.295 -13.628 1.703 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.345 -12.970 1.918 1.00 0.00 H new ATOM 572 N GLY A 40 2.155 -12.219 3.757 1.00 0.00 N ATOM 573 CA GLY A 40 2.865 -10.958 3.633 1.00 0.00 C ATOM 574 C GLY A 40 3.146 -10.627 2.167 1.00 0.00 C ATOM 575 O GLY A 40 2.221 -10.529 1.361 1.00 0.00 O ATOM 0 H GLY A 40 2.629 -13.018 3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.275 -10.159 4.083 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.804 -11.010 4.184 1.00 0.00 H new ATOM 579 N ALA A 41 4.426 -10.466 1.864 1.00 0.00 N ATOM 580 CA ALA A 41 4.838 -10.139 0.510 1.00 0.00 C ATOM 581 C ALA A 41 4.184 -8.823 0.085 1.00 0.00 C ATOM 582 O ALA A 41 4.685 -7.746 0.403 1.00 0.00 O ATOM 583 CB ALA A 41 4.483 -11.296 -0.426 1.00 0.00 C ATOM 0 H ALA A 41 5.191 -10.556 2.533 1.00 0.00 H new ATOM 0 HA ALA A 41 5.918 -10.000 0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.792 -11.050 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.997 -12.200 -0.099 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.406 -11.464 -0.405 1.00 0.00 H new ATOM 589 N ARG A 42 3.074 -8.953 -0.627 1.00 0.00 N ATOM 590 CA ARG A 42 2.382 -7.790 -1.154 1.00 0.00 C ATOM 591 C ARG A 42 0.877 -8.055 -1.226 1.00 0.00 C ATOM 592 O ARG A 42 0.212 -7.623 -2.166 1.00 0.00 O ATOM 593 CB ARG A 42 2.897 -7.429 -2.549 1.00 0.00 C ATOM 594 CG ARG A 42 4.240 -6.701 -2.467 1.00 0.00 C ATOM 595 CD ARG A 42 4.770 -6.367 -3.863 1.00 0.00 C ATOM 596 NE ARG A 42 4.955 -7.610 -4.644 1.00 0.00 N ATOM 597 CZ ARG A 42 5.993 -8.457 -4.485 1.00 0.00 C ATOM 598 NH1 ARG A 42 6.926 -8.166 -3.599 1.00 0.00 N ATOM 599 NH2 ARG A 42 6.075 -9.586 -5.221 1.00 0.00 N ATOM 0 H ARG A 42 2.637 -9.847 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 42 2.575 -6.955 -0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.006 -8.335 -3.146 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.168 -6.798 -3.058 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.126 -5.784 -1.889 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.963 -7.323 -1.939 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.073 -5.705 -4.377 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.717 -5.833 -3.784 1.00 0.00 H new ATOM 0 HE ARG A 42 4.253 -7.841 -5.347 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.856 -7.311 -3.047 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.717 -8.796 -3.466 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.349 -9.804 -5.903 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.863 -10.221 -5.095 1.00 0.00 H new ATOM 609 N CYS A 43 0.385 -8.764 -0.221 1.00 0.00 N ATOM 610 CA CYS A 43 -1.032 -9.077 -0.150 1.00 0.00 C ATOM 611 C CYS A 43 -1.416 -9.857 -1.410 1.00 0.00 C ATOM 612 O CYS A 43 -2.507 -9.676 -1.947 1.00 0.00 O ATOM 613 CB CYS A 43 -1.882 -7.817 0.022 1.00 0.00 C ATOM 614 SG CYS A 43 -2.554 -7.569 1.706 1.00 0.00 S ATOM 0 H CYS A 43 0.942 -9.131 0.551 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.227 -9.690 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.279 -6.949 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.712 -7.857 -0.683 1.00 0.00 H new ATOM 619 N GLU A 44 -0.496 -10.706 -1.844 1.00 0.00 N ATOM 620 CA GLU A 44 -0.715 -11.497 -3.044 1.00 0.00 C ATOM 621 C GLU A 44 -1.474 -12.781 -2.702 1.00 0.00 C ATOM 622 O GLU A 44 -2.197 -13.319 -3.538 1.00 0.00 O ATOM 623 CB GLU A 44 0.610 -11.811 -3.741 1.00 0.00 C ATOM 624 CG GLU A 44 0.371 -12.336 -5.159 1.00 0.00 C ATOM 625 CD GLU A 44 1.693 -12.498 -5.913 1.00 0.00 C ATOM 626 OE1 GLU A 44 2.289 -11.498 -6.341 1.00 0.00 O ATOM 627 OE2 GLU A 44 2.099 -13.716 -6.047 1.00 0.00 O ATOM 0 H GLU A 44 0.402 -10.864 -1.387 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.322 -10.914 -3.736 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.226 -10.913 -3.781 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.163 -12.552 -3.163 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.146 -13.295 -5.114 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.279 -11.649 -5.701 1.00 0.00 H new ATOM 634 N HIS A 45 -1.283 -13.233 -1.472 1.00 0.00 N ATOM 635 CA HIS A 45 -1.921 -14.457 -1.017 1.00 0.00 C ATOM 636 C HIS A 45 -2.439 -14.266 0.410 1.00 0.00 C ATOM 637 O HIS A 45 -1.991 -13.369 1.122 1.00 0.00 O ATOM 638 CB HIS A 45 -0.969 -15.647 -1.148 1.00 0.00 C ATOM 639 CG HIS A 45 -1.542 -16.810 -1.922 1.00 0.00 C ATOM 640 ND1 HIS A 45 -1.850 -16.734 -3.270 1.00 0.00 N ATOM 641 CD2 HIS A 45 -1.859 -18.076 -1.526 1.00 0.00 C ATOM 642 CE1 HIS A 45 -2.332 -17.907 -3.655 1.00 0.00 C ATOM 643 NE2 HIS A 45 -2.336 -18.737 -2.574 1.00 0.00 N ATOM 0 H HIS A 45 -0.696 -12.774 -0.776 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.779 -14.681 -1.651 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.053 -15.314 -1.637 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.692 -15.989 -0.151 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.742 -18.474 -0.529 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.664 -18.161 -4.651 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -2.653 -19.706 -2.571 1.00 0.00 H new ATOM 651 N ALA A 46 -3.375 -15.125 0.785 1.00 0.00 N ATOM 652 CA ALA A 46 -3.970 -15.053 2.109 1.00 0.00 C ATOM 653 C ALA A 46 -4.158 -16.469 2.657 1.00 0.00 C ATOM 654 O ALA A 46 -4.869 -17.278 2.064 1.00 0.00 O ATOM 655 CB ALA A 46 -5.286 -14.277 2.036 1.00 0.00 C ATOM 0 H ALA A 46 -3.736 -15.875 0.195 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.314 -14.518 2.796 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.732 -14.223 3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.094 -13.269 1.669 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.971 -14.785 1.358 1.00 0.00 H new ATOM 661 N ASP A 47 -3.507 -16.725 3.782 1.00 0.00 N ATOM 662 CA ASP A 47 -3.583 -18.033 4.409 1.00 0.00 C ATOM 663 C ASP A 47 -4.699 -18.027 5.456 1.00 0.00 C ATOM 664 O ASP A 47 -4.692 -18.838 6.381 1.00 0.00 O ATOM 665 CB ASP A 47 -2.272 -18.381 5.119 1.00 0.00 C ATOM 666 CG ASP A 47 -1.567 -19.632 4.593 1.00 0.00 C ATOM 667 OD1 ASP A 47 -1.989 -20.745 5.090 1.00 0.00 O ATOM 668 OD2 ASP A 47 -0.658 -19.548 3.753 1.00 0.00 O ATOM 0 H ASP A 47 -2.924 -16.049 4.275 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.778 -18.770 3.630 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.592 -17.534 5.030 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.476 -18.516 6.181 1.00 0.00 H new