USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 241 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 GLN : amide:sc= 0.317 X(o=0.32,f=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc=-0.00781 X(o=-0.0078,f=-0.062) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 9.984 -4.392 -7.516 1.00 0.00 N ATOM 52 CA LEU A 4 9.182 -3.164 -7.297 1.00 0.00 C ATOM 53 C LEU A 4 9.253 -2.704 -5.806 1.00 0.00 C ATOM 54 O LEU A 4 9.038 -3.546 -4.925 1.00 0.00 O ATOM 55 CB LEU A 4 7.710 -3.459 -7.688 1.00 0.00 C ATOM 56 CG LEU A 4 7.425 -3.833 -9.171 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.937 -4.167 -9.331 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.830 -2.748 -10.190 1.00 0.00 C ATOM 0 HA LEU A 4 9.585 -2.360 -7.913 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.352 -4.275 -7.060 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.113 -2.581 -7.441 1.00 0.00 H new ATOM 0 HG LEU A 4 8.050 -4.698 -9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.733 -4.430 -10.369 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.682 -5.008 -8.687 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.338 -3.301 -9.051 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.597 -3.090 -11.198 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.280 -1.830 -9.982 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.900 -2.556 -10.111 1.00 0.00 H new ATOM 70 N PRO A 5 9.443 -1.390 -5.467 1.00 0.00 N ATOM 71 CA PRO A 5 9.204 -0.849 -4.095 1.00 0.00 C ATOM 72 C PRO A 5 7.788 -1.114 -3.495 1.00 0.00 C ATOM 73 O PRO A 5 6.892 -1.586 -4.193 1.00 0.00 O ATOM 74 CB PRO A 5 9.451 0.664 -4.298 1.00 0.00 C ATOM 75 CG PRO A 5 10.386 0.774 -5.498 1.00 0.00 C ATOM 76 CD PRO A 5 9.930 -0.363 -6.409 1.00 0.00 C ATOM 0 HA PRO A 5 9.849 -1.339 -3.365 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.515 1.192 -4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.900 1.110 -3.410 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.296 1.743 -5.989 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.430 0.660 -5.206 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.144 -0.039 -7.091 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.749 -0.738 -7.022 1.00 0.00 H new ATOM 84 N GLN A 6 7.587 -0.794 -2.208 1.00 0.00 N ATOM 85 CA GLN A 6 6.252 -0.834 -1.558 1.00 0.00 C ATOM 86 C GLN A 6 5.538 0.538 -1.734 1.00 0.00 C ATOM 87 O GLN A 6 6.144 1.610 -1.627 1.00 0.00 O ATOM 88 CB GLN A 6 6.443 -1.242 -0.074 1.00 0.00 C ATOM 89 CG GLN A 6 5.165 -1.567 0.732 1.00 0.00 C ATOM 90 CD GLN A 6 4.398 -2.825 0.279 1.00 0.00 C ATOM 91 OE1 GLN A 6 4.961 -3.901 0.082 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.090 -2.724 0.128 1.00 0.00 N ATOM 0 H GLN A 6 8.338 -0.500 -1.583 1.00 0.00 H new ATOM 0 HA GLN A 6 5.604 -1.576 -2.025 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.095 -2.115 -0.043 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.969 -0.434 0.435 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.438 -1.687 1.780 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.492 -0.712 0.674 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.625 -1.831 0.292 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.545 -3.539 -0.152 1.00 0.00 H new ATOM 101 N CYS A 7 4.226 0.463 -2.007 1.00 0.00 N ATOM 102 CA CYS A 7 3.383 1.653 -2.309 1.00 0.00 C ATOM 103 C CYS A 7 3.162 2.595 -1.083 1.00 0.00 C ATOM 104 O CYS A 7 3.271 2.186 0.079 1.00 0.00 O ATOM 105 CB CYS A 7 2.013 1.191 -2.862 1.00 0.00 C ATOM 106 SG CYS A 7 2.103 0.433 -4.497 1.00 0.00 S ATOM 0 H CYS A 7 3.711 -0.417 -2.027 1.00 0.00 H new ATOM 0 HA CYS A 7 3.926 2.236 -3.053 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.573 0.478 -2.165 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.342 2.049 -2.906 1.00 0.00 H new ATOM 111 N GLN A 8 2.836 3.865 -1.385 1.00 0.00 N ATOM 112 CA GLN A 8 2.513 4.912 -0.370 1.00 0.00 C ATOM 113 C GLN A 8 1.006 5.329 -0.345 1.00 0.00 C ATOM 114 O GLN A 8 0.446 5.476 0.745 1.00 0.00 O ATOM 115 CB GLN A 8 3.478 6.127 -0.543 1.00 0.00 C ATOM 116 CG GLN A 8 3.321 6.989 -1.825 1.00 0.00 C ATOM 117 CD GLN A 8 4.454 8.004 -2.041 1.00 0.00 C ATOM 118 OE1 GLN A 8 4.552 9.014 -1.345 1.00 0.00 O ATOM 119 NE2 GLN A 8 5.325 7.773 -3.011 1.00 0.00 N ATOM 0 H GLN A 8 2.786 4.207 -2.345 1.00 0.00 H new ATOM 0 HA GLN A 8 2.677 4.475 0.615 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.353 6.781 0.320 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.501 5.751 -0.513 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.270 6.328 -2.690 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.373 7.524 -1.776 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.239 6.934 -3.585 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.082 8.434 -3.185 1.00 0.00 H new ATOM 128 N GLY A 9 0.371 5.545 -1.516 1.00 0.00 N ATOM 129 CA GLY A 9 -0.978 6.144 -1.621 1.00 0.00 C ATOM 130 C GLY A 9 -0.943 7.248 -2.687 1.00 0.00 C ATOM 131 O GLY A 9 -0.598 8.391 -2.372 1.00 0.00 O ATOM 0 H GLY A 9 0.781 5.308 -2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.710 5.382 -1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.285 6.556 -0.660 1.00 0.00 H new ATOM 135 N ASP A 10 -1.251 6.879 -3.949 1.00 0.00 N ATOM 136 CA ASP A 10 -1.023 7.721 -5.161 1.00 0.00 C ATOM 137 C ASP A 10 0.509 7.933 -5.385 1.00 0.00 C ATOM 138 O ASP A 10 1.110 8.861 -4.834 1.00 0.00 O ATOM 139 CB ASP A 10 -1.872 9.027 -5.164 1.00 0.00 C ATOM 140 CG ASP A 10 -1.944 9.719 -6.533 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.067 10.558 -6.833 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.874 9.420 -7.314 1.00 0.00 O ATOM 0 H ASP A 10 -1.672 5.976 -4.166 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.393 7.184 -6.034 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.884 8.792 -4.833 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.453 9.723 -4.438 1.00 0.00 H new ATOM 147 N ASP A 11 1.124 7.021 -6.155 1.00 0.00 N ATOM 148 CA ASP A 11 2.601 6.866 -6.212 1.00 0.00 C ATOM 149 C ASP A 11 3.249 7.621 -7.405 1.00 0.00 C ATOM 150 O ASP A 11 2.633 7.868 -8.447 1.00 0.00 O ATOM 151 CB ASP A 11 2.913 5.344 -6.309 1.00 0.00 C ATOM 152 CG ASP A 11 2.829 4.603 -4.973 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.714 4.224 -4.551 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.888 4.404 -4.338 1.00 0.00 O ATOM 0 H ASP A 11 0.621 6.369 -6.756 1.00 0.00 H new ATOM 0 HA ASP A 11 3.029 7.307 -5.311 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.217 4.885 -7.011 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.913 5.215 -6.722 1.00 0.00 H new ATOM 159 N GLN A 12 4.551 7.914 -7.234 1.00 0.00 N ATOM 160 CA GLN A 12 5.451 8.341 -8.343 1.00 0.00 C ATOM 161 C GLN A 12 5.936 7.154 -9.241 1.00 0.00 C ATOM 162 O GLN A 12 5.958 7.316 -10.465 1.00 0.00 O ATOM 163 CB GLN A 12 6.674 9.111 -7.772 1.00 0.00 C ATOM 164 CG GLN A 12 6.345 10.477 -7.123 1.00 0.00 C ATOM 165 CD GLN A 12 7.590 11.209 -6.597 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.279 11.912 -7.335 1.00 0.00 O ATOM 167 NE2 GLN A 12 7.909 11.066 -5.320 1.00 0.00 N ATOM 0 H GLN A 12 5.017 7.864 -6.328 1.00 0.00 H new ATOM 0 HA GLN A 12 4.862 8.996 -8.985 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.165 8.482 -7.029 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.391 9.272 -8.577 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.841 11.109 -7.855 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.647 10.323 -6.300 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.334 10.482 -4.713 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.730 11.540 -4.943 1.00 0.00 H new ATOM 176 N GLU A 13 6.329 5.996 -8.658 1.00 0.00 N ATOM 177 CA GLU A 13 6.839 4.816 -9.415 1.00 0.00 C ATOM 178 C GLU A 13 5.868 3.596 -9.290 1.00 0.00 C ATOM 179 O GLU A 13 4.943 3.566 -8.469 1.00 0.00 O ATOM 180 CB GLU A 13 8.270 4.452 -8.908 1.00 0.00 C ATOM 181 CG GLU A 13 9.373 5.531 -9.042 1.00 0.00 C ATOM 182 CD GLU A 13 9.680 5.955 -10.482 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.464 5.259 -11.165 1.00 0.00 O ATOM 184 OE2 GLU A 13 9.136 6.986 -10.937 1.00 0.00 O ATOM 0 H GLU A 13 6.303 5.849 -7.649 1.00 0.00 H new ATOM 0 HA GLU A 13 6.892 5.074 -10.473 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.194 4.178 -7.856 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.601 3.564 -9.446 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.072 6.412 -8.474 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.288 5.155 -8.585 1.00 0.00 H new ATOM 191 N LYS A 14 6.115 2.563 -10.122 1.00 0.00 N ATOM 192 CA LYS A 14 5.365 1.275 -10.084 1.00 0.00 C ATOM 193 C LYS A 14 5.785 0.449 -8.829 1.00 0.00 C ATOM 194 O LYS A 14 6.979 0.293 -8.547 1.00 0.00 O ATOM 195 CB LYS A 14 5.623 0.528 -11.421 1.00 0.00 C ATOM 196 CG LYS A 14 4.723 -0.707 -11.652 1.00 0.00 C ATOM 197 CD LYS A 14 4.835 -1.278 -13.082 1.00 0.00 C ATOM 198 CE LYS A 14 3.855 -2.424 -13.398 1.00 0.00 C ATOM 199 NZ LYS A 14 4.220 -3.695 -12.749 1.00 0.00 N ATOM 0 H LYS A 14 6.838 2.591 -10.841 1.00 0.00 H new ATOM 0 HA LYS A 14 4.292 1.443 -9.990 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.478 1.226 -12.246 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.666 0.212 -11.450 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.990 -1.483 -10.935 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.686 -0.435 -11.456 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.669 -0.470 -13.795 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.853 -1.636 -13.237 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.853 -2.135 -13.079 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.816 -2.573 -14.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.524 -4.425 -13.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.163 -3.991 -13.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.231 -3.567 -11.717 1.00 0.00 H new ATOM 213 N CYS A 15 4.789 -0.008 -8.048 1.00 0.00 N ATOM 214 CA CYS A 15 5.007 -0.484 -6.658 1.00 0.00 C ATOM 215 C CYS A 15 3.998 -1.608 -6.264 1.00 0.00 C ATOM 216 O CYS A 15 2.999 -1.876 -6.940 1.00 0.00 O ATOM 217 CB CYS A 15 4.916 0.744 -5.711 1.00 0.00 C ATOM 218 SG CYS A 15 3.267 1.468 -5.745 1.00 0.00 S ATOM 0 H CYS A 15 3.817 -0.060 -8.353 1.00 0.00 H new ATOM 0 HA CYS A 15 5.995 -0.937 -6.572 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.163 0.441 -4.693 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.651 1.492 -6.008 1.00 0.00 H new ATOM 223 N LEU A 16 4.276 -2.244 -5.114 1.00 0.00 N ATOM 224 CA LEU A 16 3.437 -3.317 -4.520 1.00 0.00 C ATOM 225 C LEU A 16 2.243 -2.694 -3.746 1.00 0.00 C ATOM 226 O LEU A 16 2.438 -2.015 -2.734 1.00 0.00 O ATOM 227 CB LEU A 16 4.294 -4.150 -3.522 1.00 0.00 C ATOM 228 CG LEU A 16 5.448 -5.011 -4.100 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.400 -5.443 -2.966 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.922 -6.238 -4.870 1.00 0.00 C ATOM 0 H LEU A 16 5.102 -2.029 -4.556 1.00 0.00 H new ATOM 0 HA LEU A 16 3.062 -3.954 -5.321 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.723 -3.462 -2.794 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.622 -4.813 -2.977 1.00 0.00 H new ATOM 0 HG LEU A 16 5.998 -4.398 -4.815 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.208 -6.047 -3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.818 -4.559 -2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.848 -6.029 -2.231 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.763 -6.813 -5.257 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.334 -6.864 -4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.296 -5.907 -5.699 1.00 0.00 H new ATOM 242 N CYS A 17 1.014 -2.938 -4.224 1.00 0.00 N ATOM 243 CA CYS A 17 -0.226 -2.464 -3.559 1.00 0.00 C ATOM 244 C CYS A 17 -0.765 -3.627 -2.689 1.00 0.00 C ATOM 245 O CYS A 17 -1.344 -4.585 -3.212 1.00 0.00 O ATOM 246 CB CYS A 17 -1.226 -1.984 -4.633 1.00 0.00 C ATOM 247 SG CYS A 17 -2.350 -0.794 -3.897 1.00 0.00 S ATOM 0 H CYS A 17 0.843 -3.467 -5.079 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.046 -1.611 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.692 -1.531 -5.468 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.784 -2.831 -5.033 1.00 0.00 H new ATOM 252 N ASN A 18 -0.466 -3.565 -1.372 1.00 0.00 N ATOM 253 CA ASN A 18 -0.537 -4.715 -0.424 1.00 0.00 C ATOM 254 C ASN A 18 0.677 -5.658 -0.709 1.00 0.00 C ATOM 255 O ASN A 18 1.759 -5.482 -0.144 1.00 0.00 O ATOM 256 CB ASN A 18 -1.936 -5.412 -0.347 1.00 0.00 C ATOM 257 CG ASN A 18 -2.096 -6.442 0.789 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.236 -6.667 1.641 1.00 0.00 O ATOM 259 ND2 ASN A 18 -3.220 -7.122 0.787 1.00 0.00 N ATOM 0 H ASN A 18 -0.162 -2.701 -0.923 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.444 -4.346 0.597 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.700 -4.644 -0.229 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.128 -5.910 -1.297 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.383 -7.840 1.493 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.930 -6.932 0.079 1.00 0.00 H new ATOM 266 N LYS A 19 0.473 -6.626 -1.616 1.00 0.00 N ATOM 267 CA LYS A 19 1.553 -7.449 -2.224 1.00 0.00 C ATOM 268 C LYS A 19 1.248 -7.765 -3.730 1.00 0.00 C ATOM 269 O LYS A 19 1.392 -8.910 -4.171 1.00 0.00 O ATOM 270 CB LYS A 19 1.804 -8.705 -1.331 1.00 0.00 C ATOM 271 CG LYS A 19 0.606 -9.671 -1.111 1.00 0.00 C ATOM 272 CD LYS A 19 0.875 -10.822 -0.121 1.00 0.00 C ATOM 273 CE LYS A 19 0.941 -10.383 1.356 1.00 0.00 C ATOM 274 NZ LYS A 19 1.131 -11.537 2.253 1.00 0.00 N ATOM 0 H LYS A 19 -0.456 -6.870 -1.958 1.00 0.00 H new ATOM 0 HA LYS A 19 2.489 -6.891 -2.249 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.621 -9.275 -1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.145 -8.362 -0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.246 -9.094 -0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.320 -10.097 -2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.091 -11.571 -0.231 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.816 -11.303 -0.388 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.760 -9.677 1.491 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.023 -9.860 1.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.171 -11.208 3.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.336 -12.198 2.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.020 -12.021 2.013 1.00 0.00 H new ATOM 288 N ASP A 20 0.840 -6.748 -4.527 1.00 0.00 N ATOM 289 CA ASP A 20 0.292 -6.953 -5.895 1.00 0.00 C ATOM 290 C ASP A 20 0.806 -5.801 -6.797 1.00 0.00 C ATOM 291 O ASP A 20 0.521 -4.627 -6.541 1.00 0.00 O ATOM 292 CB ASP A 20 -1.264 -6.954 -5.882 1.00 0.00 C ATOM 293 CG ASP A 20 -1.914 -8.135 -5.144 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.085 -9.212 -5.756 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.247 -7.989 -3.946 1.00 0.00 O ATOM 0 H ASP A 20 0.880 -5.769 -4.245 1.00 0.00 H new ATOM 0 HA ASP A 20 0.622 -7.920 -6.275 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.608 -6.027 -5.423 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.620 -6.951 -6.912 1.00 0.00 H new ATOM 300 N GLU A 21 1.528 -6.141 -7.881 1.00 0.00 N ATOM 301 CA GLU A 21 2.134 -5.151 -8.814 1.00 0.00 C ATOM 302 C GLU A 21 1.097 -4.195 -9.486 1.00 0.00 C ATOM 303 O GLU A 21 0.090 -4.645 -10.043 1.00 0.00 O ATOM 304 CB GLU A 21 2.996 -5.917 -9.855 1.00 0.00 C ATOM 305 CG GLU A 21 2.296 -6.919 -10.807 1.00 0.00 C ATOM 306 CD GLU A 21 3.283 -7.595 -11.762 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.885 -8.625 -11.384 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.467 -7.097 -12.895 1.00 0.00 O ATOM 0 H GLU A 21 1.712 -7.110 -8.142 1.00 0.00 H new ATOM 0 HA GLU A 21 2.767 -4.481 -8.233 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.506 -5.176 -10.471 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.766 -6.462 -9.309 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.784 -7.680 -10.218 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.534 -6.397 -11.385 1.00 0.00 H new ATOM 315 N CYS A 22 1.336 -2.877 -9.351 1.00 0.00 N ATOM 316 CA CYS A 22 0.311 -1.837 -9.619 1.00 0.00 C ATOM 317 C CYS A 22 0.974 -0.556 -10.220 1.00 0.00 C ATOM 318 O CYS A 22 1.886 -0.025 -9.574 1.00 0.00 O ATOM 319 CB CYS A 22 -0.425 -1.492 -8.309 1.00 0.00 C ATOM 320 SG CYS A 22 -1.860 -0.469 -8.665 1.00 0.00 S ATOM 0 H CYS A 22 2.236 -2.500 -9.056 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.405 -2.223 -10.345 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.736 -2.407 -7.804 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.248 -0.967 -7.631 1.00 0.00 H new ATOM 325 N PRO A 23 0.540 0.012 -11.388 1.00 0.00 N ATOM 326 CA PRO A 23 1.096 1.281 -11.943 1.00 0.00 C ATOM 327 C PRO A 23 1.028 2.555 -11.027 1.00 0.00 C ATOM 328 O PRO A 23 0.187 2.580 -10.120 1.00 0.00 O ATOM 329 CB PRO A 23 0.262 1.476 -13.227 1.00 0.00 C ATOM 330 CG PRO A 23 -0.177 0.074 -13.637 1.00 0.00 C ATOM 331 CD PRO A 23 -0.428 -0.626 -12.304 1.00 0.00 C ATOM 0 HA PRO A 23 2.173 1.183 -12.082 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.598 2.120 -13.044 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.852 1.949 -14.012 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.076 0.099 -14.253 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.593 -0.434 -14.218 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.454 -0.485 -11.964 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.261 -1.701 -12.378 1.00 0.00 H new ATOM 339 N PRO A 24 1.852 3.629 -11.230 1.00 0.00 N ATOM 340 CA PRO A 24 1.830 4.848 -10.376 1.00 0.00 C ATOM 341 C PRO A 24 0.510 5.668 -10.460 1.00 0.00 C ATOM 342 O PRO A 24 -0.014 5.911 -11.553 1.00 0.00 O ATOM 343 CB PRO A 24 3.047 5.642 -10.885 1.00 0.00 C ATOM 344 CG PRO A 24 3.328 5.140 -12.300 1.00 0.00 C ATOM 345 CD PRO A 24 2.908 3.673 -12.261 1.00 0.00 C ATOM 0 HA PRO A 24 1.878 4.600 -9.316 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.840 6.712 -10.887 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.911 5.486 -10.239 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.758 5.699 -13.042 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.381 5.247 -12.560 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.534 3.339 -13.229 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.745 3.025 -12.002 1.00 0.00 H new ATOM 353 N GLY A 25 -0.016 6.056 -9.286 1.00 0.00 N ATOM 354 CA GLY A 25 -1.347 6.704 -9.182 1.00 0.00 C ATOM 355 C GLY A 25 -2.480 5.787 -8.668 1.00 0.00 C ATOM 356 O GLY A 25 -3.197 6.164 -7.738 1.00 0.00 O ATOM 0 H GLY A 25 0.457 5.934 -8.390 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.265 7.563 -8.517 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.626 7.086 -10.164 1.00 0.00 H new ATOM 360 N GLN A 26 -2.658 4.609 -9.297 1.00 0.00 N ATOM 361 CA GLN A 26 -3.803 3.690 -9.027 1.00 0.00 C ATOM 362 C GLN A 26 -3.822 2.953 -7.646 1.00 0.00 C ATOM 363 O GLN A 26 -4.895 2.467 -7.279 1.00 0.00 O ATOM 364 CB GLN A 26 -3.898 2.648 -10.182 1.00 0.00 C ATOM 365 CG GLN A 26 -4.177 3.243 -11.588 1.00 0.00 C ATOM 366 CD GLN A 26 -4.481 2.220 -12.695 1.00 0.00 C ATOM 367 OE1 GLN A 26 -5.589 2.164 -13.227 1.00 0.00 O ATOM 368 NE2 GLN A 26 -3.514 1.413 -13.098 1.00 0.00 N ATOM 0 H GLN A 26 -2.017 4.259 -10.009 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.672 4.346 -8.977 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.964 2.087 -10.221 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.688 1.936 -9.943 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.020 3.930 -11.511 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.312 3.833 -11.891 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.595 1.459 -12.658 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.687 0.745 -13.849 1.00 0.00 H new ATOM 377 N CYS A 27 -2.715 2.865 -6.872 1.00 0.00 N ATOM 378 CA CYS A 27 -2.714 2.189 -5.547 1.00 0.00 C ATOM 379 C CYS A 27 -3.412 3.055 -4.460 1.00 0.00 C ATOM 380 O CYS A 27 -2.947 4.145 -4.110 1.00 0.00 O ATOM 381 CB CYS A 27 -1.273 1.849 -5.127 1.00 0.00 C ATOM 382 SG CYS A 27 -1.315 0.890 -3.598 1.00 0.00 S ATOM 0 H CYS A 27 -1.810 3.252 -7.139 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.283 1.264 -5.642 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.776 1.281 -5.914 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.698 2.763 -4.982 1.00 0.00 H new ATOM 387 N ARG A 28 -4.543 2.537 -3.956 1.00 0.00 N ATOM 388 CA ARG A 28 -5.424 3.246 -2.992 1.00 0.00 C ATOM 389 C ARG A 28 -5.383 2.532 -1.616 1.00 0.00 C ATOM 390 O ARG A 28 -5.369 1.300 -1.547 1.00 0.00 O ATOM 391 CB ARG A 28 -6.879 3.245 -3.531 1.00 0.00 C ATOM 392 CG ARG A 28 -7.147 3.934 -4.886 1.00 0.00 C ATOM 393 CD ARG A 28 -6.696 5.402 -4.990 1.00 0.00 C ATOM 394 NE ARG A 28 -6.970 5.904 -6.354 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.426 7.015 -6.887 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.607 7.833 -6.227 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.723 7.312 -8.138 1.00 0.00 N ATOM 0 H ARG A 28 -4.882 1.607 -4.203 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.076 4.272 -2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.205 2.208 -3.613 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.513 3.720 -2.783 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.646 3.363 -5.668 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.216 3.886 -5.092 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.223 6.009 -4.254 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.632 5.484 -4.767 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.618 5.370 -6.933 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.358 7.633 -5.258 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.229 8.659 -6.690 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.348 6.707 -8.671 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.328 8.146 -8.572 1.00 0.00 H new ATOM 411 N PHE A 29 -5.380 3.321 -0.527 1.00 0.00 N ATOM 412 CA PHE A 29 -5.208 2.796 0.856 1.00 0.00 C ATOM 413 C PHE A 29 -6.518 3.089 1.660 1.00 0.00 C ATOM 414 O PHE A 29 -6.632 4.193 2.205 1.00 0.00 O ATOM 415 CB PHE A 29 -3.939 3.426 1.512 1.00 0.00 C ATOM 416 CG PHE A 29 -2.583 2.804 1.112 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.089 2.929 -0.192 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.810 2.133 2.069 1.00 0.00 C ATOM 419 CE1 PHE A 29 -0.859 2.380 -0.537 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.571 1.596 1.724 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.098 1.722 0.422 1.00 0.00 C ATOM 0 H PHE A 29 -5.495 4.334 -0.570 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.048 1.718 0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.916 4.487 1.263 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.042 3.355 2.595 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.668 3.456 -0.936 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.176 2.031 3.080 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.495 2.465 -1.550 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.021 1.083 2.467 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.863 1.307 0.156 1.00 0.00 H new ATOM 431 N PRO A 30 -7.515 2.159 1.789 1.00 0.00 N ATOM 432 CA PRO A 30 -8.745 2.393 2.593 1.00 0.00 C ATOM 433 C PRO A 30 -8.523 2.246 4.132 1.00 0.00 C ATOM 434 O PRO A 30 -7.651 1.503 4.598 1.00 0.00 O ATOM 435 CB PRO A 30 -9.717 1.349 2.010 1.00 0.00 C ATOM 436 CG PRO A 30 -8.831 0.201 1.530 1.00 0.00 C ATOM 437 CD PRO A 30 -7.561 0.888 1.037 1.00 0.00 C ATOM 0 HA PRO A 30 -9.117 3.415 2.520 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.428 1.009 2.763 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.298 1.768 1.189 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.617 -0.500 2.336 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.312 -0.366 0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.678 0.279 1.232 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.596 1.064 -0.038 1.00 0.00 H new ATOM 445 N ARG A 31 -9.338 2.986 4.903 1.00 0.00 N ATOM 446 CA ARG A 31 -9.149 3.167 6.369 1.00 0.00 C ATOM 447 C ARG A 31 -9.556 1.937 7.250 1.00 0.00 C ATOM 448 O ARG A 31 -10.099 0.936 6.766 1.00 0.00 O ATOM 449 CB ARG A 31 -9.872 4.492 6.771 1.00 0.00 C ATOM 450 CG ARG A 31 -11.420 4.513 6.688 1.00 0.00 C ATOM 451 CD ARG A 31 -12.020 5.867 7.110 1.00 0.00 C ATOM 452 NE ARG A 31 -13.499 5.842 7.010 1.00 0.00 N ATOM 453 CZ ARG A 31 -14.300 6.882 7.314 1.00 0.00 C ATOM 454 NH1 ARG A 31 -13.856 8.065 7.739 1.00 0.00 N ATOM 455 NH2 ARG A 31 -15.604 6.720 7.181 1.00 0.00 N ATOM 0 H ARG A 31 -10.151 3.480 4.535 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.081 3.240 6.576 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.586 4.735 7.794 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.490 5.291 6.135 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -11.728 4.286 5.667 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -11.825 3.727 7.325 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.724 6.098 8.133 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.622 6.660 6.477 1.00 0.00 H new ATOM 0 HE ARG A 31 -13.940 4.980 6.690 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.855 8.224 7.851 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.518 8.811 7.952 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -15.977 5.828 6.857 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -16.238 7.487 7.403 1.00 0.00 H new ATOM 469 N GLY A 32 -9.262 2.035 8.563 1.00 0.00 N ATOM 470 CA GLY A 32 -9.735 1.064 9.576 1.00 0.00 C ATOM 471 C GLY A 32 -8.935 -0.250 9.581 1.00 0.00 C ATOM 472 O GLY A 32 -7.753 -0.260 9.938 1.00 0.00 O ATOM 0 H GLY A 32 -8.692 2.786 8.952 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.675 1.522 10.563 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.786 0.841 9.392 1.00 0.00 H new ATOM 476 N ASP A 33 -9.597 -1.336 9.154 1.00 0.00 N ATOM 477 CA ASP A 33 -8.916 -2.613 8.816 1.00 0.00 C ATOM 478 C ASP A 33 -9.374 -3.030 7.386 1.00 0.00 C ATOM 479 O ASP A 33 -10.167 -3.962 7.212 1.00 0.00 O ATOM 480 CB ASP A 33 -9.206 -3.653 9.936 1.00 0.00 C ATOM 481 CG ASP A 33 -8.388 -4.948 9.826 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.215 -4.962 10.262 1.00 0.00 O ATOM 483 OD2 ASP A 33 -8.914 -5.955 9.302 1.00 0.00 O ATOM 0 H ASP A 33 -10.609 -1.363 9.031 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.830 -2.524 8.782 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.006 -3.192 10.903 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.266 -3.905 9.916 1.00 0.00 H new ATOM 488 N ALA A 34 -8.846 -2.322 6.367 1.00 0.00 N ATOM 489 CA ALA A 34 -9.109 -2.612 4.939 1.00 0.00 C ATOM 490 C ALA A 34 -7.770 -2.497 4.163 1.00 0.00 C ATOM 491 O ALA A 34 -7.008 -1.532 4.304 1.00 0.00 O ATOM 492 CB ALA A 34 -10.173 -1.641 4.399 1.00 0.00 C ATOM 0 H ALA A 34 -8.222 -1.528 6.510 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.500 -3.622 4.812 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.364 -1.858 3.348 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.096 -1.760 4.967 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.815 -0.616 4.499 1.00 0.00 H new ATOM 498 N ASP A 35 -7.504 -3.519 3.338 1.00 0.00 N ATOM 499 CA ASP A 35 -6.182 -3.720 2.679 1.00 0.00 C ATOM 500 C ASP A 35 -5.976 -2.822 1.408 1.00 0.00 C ATOM 501 O ASP A 35 -6.969 -2.512 0.738 1.00 0.00 O ATOM 502 CB ASP A 35 -6.003 -5.209 2.286 1.00 0.00 C ATOM 503 CG ASP A 35 -5.853 -6.188 3.462 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.721 -6.354 3.969 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.866 -6.790 3.880 1.00 0.00 O ATOM 0 H ASP A 35 -8.190 -4.235 3.101 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.430 -3.422 3.409 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.861 -5.515 1.688 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.123 -5.296 1.649 1.00 0.00 H new ATOM 510 N PRO A 36 -4.728 -2.419 1.010 1.00 0.00 N ATOM 511 CA PRO A 36 -4.488 -1.559 -0.179 1.00 0.00 C ATOM 512 C PRO A 36 -4.814 -2.247 -1.537 1.00 0.00 C ATOM 513 O PRO A 36 -4.243 -3.293 -1.864 1.00 0.00 O ATOM 514 CB PRO A 36 -2.998 -1.172 -0.067 1.00 0.00 C ATOM 515 CG PRO A 36 -2.559 -1.547 1.349 1.00 0.00 C ATOM 516 CD PRO A 36 -3.489 -2.683 1.768 1.00 0.00 C ATOM 0 HA PRO A 36 -5.154 -0.696 -0.179 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.402 -1.701 -0.811 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.859 -0.106 -0.247 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.516 -1.864 1.367 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.645 -0.697 2.026 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.068 -3.657 1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.669 -2.678 2.843 1.00 0.00 H new ATOM 524 N TYR A 37 -5.746 -1.653 -2.303 1.00 0.00 N ATOM 525 CA TYR A 37 -6.227 -2.224 -3.591 1.00 0.00 C ATOM 526 C TYR A 37 -5.637 -1.446 -4.800 1.00 0.00 C ATOM 527 O TYR A 37 -5.580 -0.211 -4.799 1.00 0.00 O ATOM 528 CB TYR A 37 -7.785 -2.278 -3.621 1.00 0.00 C ATOM 529 CG TYR A 37 -8.569 -0.947 -3.595 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.888 -0.290 -4.789 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.950 -0.379 -2.376 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.575 0.921 -4.761 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.639 0.830 -2.348 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.958 1.477 -3.541 1.00 0.00 C ATOM 535 OH TYR A 37 -10.606 2.685 -3.514 1.00 0.00 O ATOM 0 H TYR A 37 -6.190 -0.769 -2.056 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.869 -3.250 -3.673 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.081 -2.820 -4.520 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.113 -2.873 -2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.600 -0.724 -5.735 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.708 -0.881 -1.451 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.811 1.429 -5.684 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.926 1.267 -1.403 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.803 2.930 -2.586 1.00 0.00 H new ATOM 545 N CYS A 38 -5.274 -2.187 -5.862 1.00 0.00 N ATOM 546 CA CYS A 38 -4.919 -1.588 -7.173 1.00 0.00 C ATOM 547 C CYS A 38 -6.218 -1.304 -7.977 1.00 0.00 C ATOM 548 O CYS A 38 -7.012 -2.214 -8.247 1.00 0.00 O ATOM 549 CB CYS A 38 -3.974 -2.539 -7.929 1.00 0.00 C ATOM 550 SG CYS A 38 -3.281 -1.687 -9.353 1.00 0.00 S ATOM 0 H CYS A 38 -5.217 -3.205 -5.843 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.398 -0.641 -7.031 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.175 -2.876 -7.269 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.517 -3.428 -8.252 1.00 0.00 H new ATOM 555 N GLU A 39 -6.439 -0.023 -8.316 1.00 0.00 N ATOM 556 CA GLU A 39 -7.731 0.460 -8.866 1.00 0.00 C ATOM 557 C GLU A 39 -7.811 0.184 -10.385 1.00 0.00 C ATOM 558 O GLU A 39 -7.042 0.785 -11.167 1.00 0.00 O ATOM 559 CB GLU A 39 -7.876 1.962 -8.504 1.00 0.00 C ATOM 560 CG GLU A 39 -9.264 2.572 -8.792 1.00 0.00 C ATOM 561 CD GLU A 39 -9.346 4.044 -8.383 1.00 0.00 C ATOM 562 OE1 GLU A 39 -8.970 4.919 -9.195 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.782 4.334 -7.247 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.652 -0.646 -10.797 1.00 0.00 O ATOM 0 H GLU A 39 -5.735 0.709 -8.220 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.571 -0.078 -8.427 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.653 2.088 -7.444 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.126 2.527 -9.057 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.486 2.479 -9.855 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.026 2.005 -8.257 1.00 0.00 H new