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 Set 1.1: A 18 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.15 X(o=0.15,f=-0.047) 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 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 10.106 -4.215 -7.236 1.00 0.00 N ATOM 52 CA LEU A 4 9.226 -3.033 -7.088 1.00 0.00 C ATOM 53 C LEU A 4 9.217 -2.514 -5.615 1.00 0.00 C ATOM 54 O LEU A 4 8.949 -3.320 -4.716 1.00 0.00 O ATOM 55 CB LEU A 4 7.787 -3.419 -7.523 1.00 0.00 C ATOM 56 CG LEU A 4 7.582 -3.899 -8.989 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.103 -4.250 -9.202 1.00 0.00 C ATOM 58 CD2 LEU A 4 8.038 -2.885 -10.057 1.00 0.00 C ATOM 0 HA LEU A 4 9.606 -2.231 -7.720 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.436 -4.209 -6.859 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.143 -2.555 -7.359 1.00 0.00 H new ATOM 0 HG LEU A 4 8.218 -4.774 -9.120 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.953 -4.587 -10.228 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.815 -5.044 -8.513 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.489 -3.368 -9.017 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.860 -3.298 -11.050 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.475 -1.959 -9.943 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.102 -2.681 -9.934 1.00 0.00 H new ATOM 70 N PRO A 5 9.406 -1.192 -5.319 1.00 0.00 N ATOM 71 CA PRO A 5 9.104 -0.598 -3.984 1.00 0.00 C ATOM 72 C PRO A 5 7.647 -0.805 -3.479 1.00 0.00 C ATOM 73 O PRO A 5 6.753 -1.096 -4.270 1.00 0.00 O ATOM 74 CB PRO A 5 9.378 0.903 -4.222 1.00 0.00 C ATOM 75 CG PRO A 5 10.370 0.953 -5.380 1.00 0.00 C ATOM 76 CD PRO A 5 9.923 -0.196 -6.279 1.00 0.00 C ATOM 0 HA PRO A 5 9.702 -1.072 -3.206 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.460 1.436 -4.468 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.791 1.374 -3.330 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.331 1.909 -5.901 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.396 0.819 -5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.155 0.120 -6.985 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.751 -0.594 -6.866 1.00 0.00 H new ATOM 84 N GLN A 6 7.409 -0.617 -2.174 1.00 0.00 N ATOM 85 CA GLN A 6 6.041 -0.637 -1.595 1.00 0.00 C ATOM 86 C GLN A 6 5.414 0.782 -1.678 1.00 0.00 C ATOM 87 O GLN A 6 6.037 1.795 -1.337 1.00 0.00 O ATOM 88 CB GLN A 6 6.122 -1.198 -0.151 1.00 0.00 C ATOM 89 CG GLN A 6 4.806 -1.318 0.659 1.00 0.00 C ATOM 90 CD GLN A 6 3.652 -2.131 0.046 1.00 0.00 C ATOM 91 OE1 GLN A 6 2.575 -1.608 -0.235 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.836 -3.425 -0.147 1.00 0.00 N ATOM 0 H GLN A 6 8.145 -0.448 -1.488 1.00 0.00 H new ATOM 0 HA GLN A 6 5.380 -1.293 -2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.574 -2.189 -0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.806 -0.565 0.415 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.048 -1.759 1.626 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.439 -0.310 0.851 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.731 -3.853 0.088 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.083 -3.996 -0.531 1.00 0.00 H new ATOM 101 N CYS A 7 4.146 0.808 -2.117 1.00 0.00 N ATOM 102 CA CYS A 7 3.341 2.054 -2.215 1.00 0.00 C ATOM 103 C CYS A 7 2.967 2.633 -0.816 1.00 0.00 C ATOM 104 O CYS A 7 2.753 1.903 0.158 1.00 0.00 O ATOM 105 CB CYS A 7 2.075 1.822 -3.079 1.00 0.00 C ATOM 106 SG CYS A 7 2.328 2.436 -4.755 1.00 0.00 S ATOM 0 H CYS A 7 3.643 -0.028 -2.415 1.00 0.00 H new ATOM 0 HA CYS A 7 3.965 2.801 -2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.838 0.759 -3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.222 2.327 -2.626 1.00 0.00 H new ATOM 111 N GLN A 8 2.873 3.971 -0.769 1.00 0.00 N ATOM 112 CA GLN A 8 2.396 4.735 0.419 1.00 0.00 C ATOM 113 C GLN A 8 1.001 5.391 0.166 1.00 0.00 C ATOM 114 O GLN A 8 0.125 5.263 1.027 1.00 0.00 O ATOM 115 CB GLN A 8 3.448 5.801 0.837 1.00 0.00 C ATOM 116 CG GLN A 8 4.766 5.222 1.403 1.00 0.00 C ATOM 117 CD GLN A 8 5.780 6.307 1.795 1.00 0.00 C ATOM 118 OE1 GLN A 8 6.527 6.817 0.962 1.00 0.00 O ATOM 119 NE2 GLN A 8 5.835 6.685 3.063 1.00 0.00 N ATOM 0 H GLN A 8 3.126 4.568 -1.556 1.00 0.00 H new ATOM 0 HA GLN A 8 2.273 4.029 1.240 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.682 6.420 -0.029 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.003 6.456 1.586 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.542 4.610 2.277 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.216 4.564 0.660 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.213 6.259 3.750 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.499 7.403 3.353 1.00 0.00 H new ATOM 128 N GLY A 9 0.791 6.087 -0.973 1.00 0.00 N ATOM 129 CA GLY A 9 -0.517 6.675 -1.320 1.00 0.00 C ATOM 130 C GLY A 9 -0.367 7.634 -2.506 1.00 0.00 C ATOM 131 O GLY A 9 0.086 8.770 -2.338 1.00 0.00 O ATOM 0 H GLY A 9 1.517 6.255 -1.670 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.225 5.884 -1.569 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.924 7.208 -0.461 1.00 0.00 H new ATOM 135 N ASP A 10 -0.749 7.144 -3.700 1.00 0.00 N ATOM 136 CA ASP A 10 -0.631 7.869 -5.002 1.00 0.00 C ATOM 137 C ASP A 10 0.865 8.178 -5.351 1.00 0.00 C ATOM 138 O ASP A 10 1.378 9.257 -5.035 1.00 0.00 O ATOM 139 CB ASP A 10 -1.588 9.099 -5.055 1.00 0.00 C ATOM 140 CG ASP A 10 -1.814 9.669 -6.461 1.00 0.00 C ATOM 141 OD1 ASP A 10 -0.991 10.491 -6.923 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.815 9.294 -7.111 1.00 0.00 O ATOM 0 H ASP A 10 -1.158 6.215 -3.801 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.973 7.215 -5.804 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.552 8.812 -4.634 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.183 9.886 -4.418 1.00 0.00 H new ATOM 147 N ASP A 11 1.554 7.196 -5.959 1.00 0.00 N ATOM 148 CA ASP A 11 3.043 7.173 -6.040 1.00 0.00 C ATOM 149 C ASP A 11 3.579 7.554 -7.452 1.00 0.00 C ATOM 150 O ASP A 11 2.853 7.577 -8.451 1.00 0.00 O ATOM 151 CB ASP A 11 3.516 5.753 -5.607 1.00 0.00 C ATOM 152 CG ASP A 11 3.391 5.482 -4.097 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.264 5.212 -3.628 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.413 5.543 -3.378 1.00 0.00 O ATOM 0 H ASP A 11 1.107 6.397 -6.408 1.00 0.00 H new ATOM 0 HA ASP A 11 3.451 7.931 -5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.934 5.007 -6.148 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.557 5.622 -5.904 1.00 0.00 H new ATOM 159 N GLN A 12 4.893 7.850 -7.505 1.00 0.00 N ATOM 160 CA GLN A 12 5.610 8.221 -8.761 1.00 0.00 C ATOM 161 C GLN A 12 5.915 7.020 -9.715 1.00 0.00 C ATOM 162 O GLN A 12 5.718 7.177 -10.924 1.00 0.00 O ATOM 163 CB GLN A 12 6.925 8.979 -8.421 1.00 0.00 C ATOM 164 CG GLN A 12 6.732 10.373 -7.778 1.00 0.00 C ATOM 165 CD GLN A 12 8.060 11.102 -7.514 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.613 11.763 -8.392 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.601 11.005 -6.310 1.00 0.00 N ATOM 0 H GLN A 12 5.496 7.841 -6.682 1.00 0.00 H new ATOM 0 HA GLN A 12 4.926 8.867 -9.310 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.517 8.363 -7.744 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.506 9.095 -9.336 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.111 10.986 -8.432 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.192 10.262 -6.838 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.138 10.456 -5.586 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.481 11.480 -6.106 1.00 0.00 H new ATOM 176 N GLU A 13 6.396 5.863 -9.205 1.00 0.00 N ATOM 177 CA GLU A 13 6.723 4.665 -10.032 1.00 0.00 C ATOM 178 C GLU A 13 5.752 3.470 -9.776 1.00 0.00 C ATOM 179 O GLU A 13 4.888 3.496 -8.890 1.00 0.00 O ATOM 180 CB GLU A 13 8.219 4.291 -9.817 1.00 0.00 C ATOM 181 CG GLU A 13 8.648 3.841 -8.399 1.00 0.00 C ATOM 182 CD GLU A 13 10.114 3.407 -8.347 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.414 2.249 -8.713 1.00 0.00 O ATOM 184 OE2 GLU A 13 10.973 4.220 -7.939 1.00 0.00 O ATOM 0 H GLU A 13 6.570 5.728 -8.209 1.00 0.00 H new ATOM 0 HA GLU A 13 6.576 4.914 -11.083 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.469 3.491 -10.514 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.824 5.154 -10.093 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.488 4.659 -7.697 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.015 3.015 -8.075 1.00 0.00 H new ATOM 191 N LYS A 14 5.938 2.399 -10.576 1.00 0.00 N ATOM 192 CA LYS A 14 5.204 1.114 -10.409 1.00 0.00 C ATOM 193 C LYS A 14 5.681 0.385 -9.111 1.00 0.00 C ATOM 194 O LYS A 14 6.884 0.280 -8.844 1.00 0.00 O ATOM 195 CB LYS A 14 5.400 0.240 -11.681 1.00 0.00 C ATOM 196 CG LYS A 14 4.407 -0.944 -11.788 1.00 0.00 C ATOM 197 CD LYS A 14 4.527 -1.803 -13.063 1.00 0.00 C ATOM 198 CE LYS A 14 5.758 -2.727 -13.093 1.00 0.00 C ATOM 199 NZ LYS A 14 5.787 -3.555 -14.311 1.00 0.00 N ATOM 0 H LYS A 14 6.597 2.394 -11.355 1.00 0.00 H new ATOM 0 HA LYS A 14 4.137 1.305 -10.294 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.294 0.871 -12.563 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.418 -0.150 -11.688 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.546 -1.591 -10.922 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.392 -0.550 -11.732 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.628 -2.412 -13.162 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.562 -1.143 -13.930 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.666 -2.126 -13.040 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.751 -3.372 -12.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.630 -4.164 -14.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.933 -4.147 -14.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.819 -2.939 -15.149 1.00 0.00 H new ATOM 213 N CYS A 15 4.711 -0.052 -8.294 1.00 0.00 N ATOM 214 CA CYS A 15 4.954 -0.479 -6.893 1.00 0.00 C ATOM 215 C CYS A 15 4.118 -1.741 -6.526 1.00 0.00 C ATOM 216 O CYS A 15 3.188 -2.146 -7.229 1.00 0.00 O ATOM 217 CB CYS A 15 4.573 0.714 -5.981 1.00 0.00 C ATOM 218 SG CYS A 15 2.787 0.958 -6.000 1.00 0.00 S ATOM 0 H CYS A 15 3.734 -0.122 -8.578 1.00 0.00 H new ATOM 0 HA CYS A 15 6.001 -0.753 -6.761 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.912 0.526 -4.962 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.076 1.619 -6.323 1.00 0.00 H new ATOM 223 N LEU A 16 4.417 -2.308 -5.346 1.00 0.00 N ATOM 224 CA LEU A 16 3.560 -3.323 -4.682 1.00 0.00 C ATOM 225 C LEU A 16 2.366 -2.613 -3.981 1.00 0.00 C ATOM 226 O LEU A 16 2.562 -1.751 -3.119 1.00 0.00 O ATOM 227 CB LEU A 16 4.372 -4.097 -3.606 1.00 0.00 C ATOM 228 CG LEU A 16 5.570 -4.963 -4.074 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.440 -5.356 -2.864 1.00 0.00 C ATOM 230 CD2 LEU A 16 5.111 -6.211 -4.851 1.00 0.00 C ATOM 0 H LEU A 16 5.260 -2.080 -4.819 1.00 0.00 H new ATOM 0 HA LEU A 16 3.199 -4.020 -5.438 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.748 -3.370 -2.886 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.680 -4.747 -3.071 1.00 0.00 H new ATOM 0 HG LEU A 16 6.168 -4.365 -4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.279 -5.964 -3.202 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.816 -4.455 -2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.840 -5.927 -2.155 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.982 -6.788 -5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.477 -6.825 -4.211 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.548 -5.904 -5.733 1.00 0.00 H new ATOM 242 N CYS A 17 1.140 -3.006 -4.351 1.00 0.00 N ATOM 243 CA CYS A 17 -0.101 -2.559 -3.672 1.00 0.00 C ATOM 244 C CYS A 17 -0.622 -3.760 -2.847 1.00 0.00 C ATOM 245 O CYS A 17 -1.163 -4.720 -3.407 1.00 0.00 O ATOM 246 CB CYS A 17 -1.112 -2.059 -4.723 1.00 0.00 C ATOM 247 SG CYS A 17 -2.320 -0.999 -3.923 1.00 0.00 S ATOM 0 H CYS A 17 0.972 -3.643 -5.129 1.00 0.00 H new ATOM 0 HA CYS A 17 0.073 -1.721 -2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.595 -1.511 -5.511 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.610 -2.905 -5.197 1.00 0.00 H new ATOM 252 N ASN A 18 -0.362 -3.718 -1.522 1.00 0.00 N ATOM 253 CA ASN A 18 -0.497 -4.870 -0.583 1.00 0.00 C ATOM 254 C ASN A 18 0.698 -5.846 -0.826 1.00 0.00 C ATOM 255 O ASN A 18 1.754 -5.707 -0.205 1.00 0.00 O ATOM 256 CB ASN A 18 -1.919 -5.518 -0.553 1.00 0.00 C ATOM 257 CG ASN A 18 -2.155 -6.545 0.573 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.323 -6.818 1.440 1.00 0.00 O ATOM 259 ND2 ASN A 18 -3.315 -7.161 0.549 1.00 0.00 N ATOM 0 H ASN A 18 -0.045 -2.867 -1.058 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.424 -4.511 0.444 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.660 -4.724 -0.458 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.097 -6.007 -1.511 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.531 -7.869 1.250 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.000 -6.931 -0.171 1.00 0.00 H new ATOM 266 N LYS A 19 0.512 -6.799 -1.752 1.00 0.00 N ATOM 267 CA LYS A 19 1.597 -7.664 -2.295 1.00 0.00 C ATOM 268 C LYS A 19 1.388 -7.988 -3.817 1.00 0.00 C ATOM 269 O LYS A 19 1.588 -9.131 -4.242 1.00 0.00 O ATOM 270 CB LYS A 19 1.749 -8.922 -1.382 1.00 0.00 C ATOM 271 CG LYS A 19 0.513 -9.854 -1.244 1.00 0.00 C ATOM 272 CD LYS A 19 0.697 -11.035 -0.264 1.00 0.00 C ATOM 273 CE LYS A 19 0.788 -10.682 1.237 1.00 0.00 C ATOM 274 NZ LYS A 19 -0.469 -10.140 1.788 1.00 0.00 N ATOM 0 H LYS A 19 -0.402 -7.001 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 19 2.546 -7.128 -2.270 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.580 -9.517 -1.762 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.030 -8.583 -0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.339 -9.258 -0.917 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.264 -10.252 -2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.136 -11.725 -0.402 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.604 -11.571 -0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.066 -11.575 1.797 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.585 -9.953 1.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.341 -9.924 2.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.725 -9.271 1.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.228 -10.843 1.678 1.00 0.00 H new ATOM 288 N ASP A 20 1.010 -6.988 -4.648 1.00 0.00 N ATOM 289 CA ASP A 20 0.578 -7.211 -6.056 1.00 0.00 C ATOM 290 C ASP A 20 1.020 -5.993 -6.909 1.00 0.00 C ATOM 291 O ASP A 20 0.699 -4.848 -6.575 1.00 0.00 O ATOM 292 CB ASP A 20 -0.969 -7.364 -6.138 1.00 0.00 C ATOM 293 CG ASP A 20 -1.531 -8.667 -5.548 1.00 0.00 C ATOM 294 OD1 ASP A 20 -1.535 -9.699 -6.254 1.00 0.00 O ATOM 295 OD2 ASP A 20 -1.961 -8.661 -4.373 1.00 0.00 O ATOM 0 H ASP A 20 0.994 -6.008 -4.367 1.00 0.00 H new ATOM 0 HA ASP A 20 1.036 -8.126 -6.431 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.429 -6.522 -5.621 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.269 -7.298 -7.184 1.00 0.00 H new ATOM 300 N GLU A 21 1.707 -6.238 -8.044 1.00 0.00 N ATOM 301 CA GLU A 21 2.222 -5.161 -8.935 1.00 0.00 C ATOM 302 C GLU A 21 1.098 -4.257 -9.532 1.00 0.00 C ATOM 303 O GLU A 21 0.060 -4.751 -9.987 1.00 0.00 O ATOM 304 CB GLU A 21 3.146 -5.785 -10.018 1.00 0.00 C ATOM 305 CG GLU A 21 2.567 -6.775 -11.059 1.00 0.00 C ATOM 306 CD GLU A 21 1.866 -6.127 -12.260 1.00 0.00 C ATOM 307 OE1 GLU A 21 2.528 -5.388 -13.023 1.00 0.00 O ATOM 308 OE2 GLU A 21 0.652 -6.359 -12.449 1.00 0.00 O ATOM 0 H GLU A 21 1.923 -7.179 -8.373 1.00 0.00 H new ATOM 0 HA GLU A 21 2.815 -4.475 -8.330 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.597 -4.962 -10.571 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.953 -6.299 -9.497 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.377 -7.404 -11.428 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.857 -7.432 -10.556 1.00 0.00 H new ATOM 315 N CYS A 22 1.303 -2.931 -9.449 1.00 0.00 N ATOM 316 CA CYS A 22 0.228 -1.931 -9.668 1.00 0.00 C ATOM 317 C CYS A 22 0.800 -0.624 -10.300 1.00 0.00 C ATOM 318 O CYS A 22 1.786 -0.108 -9.759 1.00 0.00 O ATOM 319 CB CYS A 22 -0.449 -1.600 -8.324 1.00 0.00 C ATOM 320 SG CYS A 22 -1.903 -0.587 -8.616 1.00 0.00 S ATOM 0 H CYS A 22 2.210 -2.518 -9.230 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.502 -2.356 -10.357 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.731 -2.519 -7.811 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.249 -1.073 -7.673 1.00 0.00 H new ATOM 325 N PRO A 23 0.208 -0.012 -11.373 1.00 0.00 N ATOM 326 CA PRO A 23 0.681 1.281 -11.946 1.00 0.00 C ATOM 327 C PRO A 23 0.790 2.508 -10.973 1.00 0.00 C ATOM 328 O PRO A 23 0.075 2.521 -9.964 1.00 0.00 O ATOM 329 CB PRO A 23 -0.364 1.559 -13.049 1.00 0.00 C ATOM 330 CG PRO A 23 -0.882 0.187 -13.467 1.00 0.00 C ATOM 331 CD PRO A 23 -0.886 -0.611 -12.166 1.00 0.00 C ATOM 0 HA PRO A 23 1.716 1.175 -12.271 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.172 2.188 -12.676 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.084 2.084 -13.892 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.880 0.251 -13.900 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.238 -0.273 -14.217 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.843 -0.529 -11.651 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.712 -1.671 -12.348 1.00 0.00 H new ATOM 339 N PRO A 24 1.623 3.560 -11.241 1.00 0.00 N ATOM 340 CA PRO A 24 1.731 4.761 -10.368 1.00 0.00 C ATOM 341 C PRO A 24 0.431 5.606 -10.269 1.00 0.00 C ATOM 342 O PRO A 24 -0.226 5.880 -11.280 1.00 0.00 O ATOM 343 CB PRO A 24 2.876 5.555 -11.023 1.00 0.00 C ATOM 344 CG PRO A 24 2.979 5.064 -12.465 1.00 0.00 C ATOM 345 CD PRO A 24 2.554 3.601 -12.388 1.00 0.00 C ATOM 0 HA PRO A 24 1.912 4.484 -9.329 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.672 6.625 -10.992 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.813 5.393 -10.491 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.329 5.634 -13.128 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.994 5.165 -12.850 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.068 3.277 -13.308 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.410 2.944 -12.231 1.00 0.00 H new ATOM 353 N GLY A 25 0.071 5.982 -9.030 1.00 0.00 N ATOM 354 CA GLY A 25 -1.221 6.649 -8.748 1.00 0.00 C ATOM 355 C GLY A 25 -2.375 5.716 -8.311 1.00 0.00 C ATOM 356 O GLY A 25 -3.057 6.010 -7.327 1.00 0.00 O ATOM 0 H GLY A 25 0.653 5.837 -8.205 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.063 7.392 -7.966 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.533 7.189 -9.642 1.00 0.00 H new ATOM 360 N GLN A 26 -2.595 4.616 -9.057 1.00 0.00 N ATOM 361 CA GLN A 26 -3.732 3.676 -8.848 1.00 0.00 C ATOM 362 C GLN A 26 -3.777 2.860 -7.515 1.00 0.00 C ATOM 363 O GLN A 26 -4.843 2.311 -7.224 1.00 0.00 O ATOM 364 CB GLN A 26 -3.786 2.696 -10.062 1.00 0.00 C ATOM 365 CG GLN A 26 -4.031 3.301 -11.467 1.00 0.00 C ATOM 366 CD GLN A 26 -5.379 4.024 -11.633 1.00 0.00 C ATOM 367 OE1 GLN A 26 -5.537 5.184 -11.253 1.00 0.00 O ATOM 368 NE2 GLN A 26 -6.376 3.370 -12.202 1.00 0.00 N ATOM 0 H GLN A 26 -1.987 4.346 -9.830 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.605 4.323 -8.766 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.844 2.148 -10.093 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.573 1.967 -9.869 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.228 4.004 -11.689 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.970 2.503 -12.207 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.242 2.409 -12.516 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.280 3.826 -12.327 1.00 0.00 H new ATOM 377 N CYS A 27 -2.703 2.780 -6.695 1.00 0.00 N ATOM 378 CA CYS A 27 -2.747 2.081 -5.383 1.00 0.00 C ATOM 379 C CYS A 27 -3.507 2.926 -4.319 1.00 0.00 C ATOM 380 O CYS A 27 -3.061 4.009 -3.923 1.00 0.00 O ATOM 381 CB CYS A 27 -1.316 1.755 -4.919 1.00 0.00 C ATOM 382 SG CYS A 27 -1.389 0.706 -3.453 1.00 0.00 S ATOM 0 H CYS A 27 -1.795 3.189 -6.916 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.296 1.147 -5.503 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.770 1.249 -5.715 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.775 2.675 -4.696 1.00 0.00 H new ATOM 387 N ARG A 28 -4.674 2.409 -3.902 1.00 0.00 N ATOM 388 CA ARG A 28 -5.629 3.124 -3.014 1.00 0.00 C ATOM 389 C ARG A 28 -5.610 2.497 -1.595 1.00 0.00 C ATOM 390 O ARG A 28 -5.448 1.284 -1.442 1.00 0.00 O ATOM 391 CB ARG A 28 -7.057 3.038 -3.621 1.00 0.00 C ATOM 392 CG ARG A 28 -7.276 3.629 -5.033 1.00 0.00 C ATOM 393 CD ARG A 28 -6.819 5.090 -5.219 1.00 0.00 C ATOM 394 NE ARG A 28 -6.976 5.488 -6.633 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.457 6.606 -7.176 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.782 7.526 -6.486 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.627 6.806 -8.469 1.00 0.00 N ATOM 0 H ARG A 28 -4.991 1.477 -4.169 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.335 4.170 -2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.347 1.988 -3.649 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.742 3.540 -2.938 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.747 3.006 -5.755 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.337 3.565 -5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.406 5.749 -4.579 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.778 5.196 -4.915 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.516 4.872 -7.241 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.633 7.404 -5.484 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.415 8.351 -6.960 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.139 6.124 -9.028 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.246 7.643 -8.910 1.00 0.00 H new ATOM 411 N PHE A 29 -5.768 3.342 -0.559 1.00 0.00 N ATOM 412 CA PHE A 29 -5.525 2.944 0.855 1.00 0.00 C ATOM 413 C PHE A 29 -6.821 3.225 1.685 1.00 0.00 C ATOM 414 O PHE A 29 -6.917 4.305 2.280 1.00 0.00 O ATOM 415 CB PHE A 29 -4.260 3.679 1.405 1.00 0.00 C ATOM 416 CG PHE A 29 -2.913 3.151 0.866 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.471 3.514 -0.412 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.145 2.259 1.625 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.312 2.957 -0.941 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.978 1.710 1.097 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.572 2.051 -0.189 1.00 0.00 C ATOM 0 H PHE A 29 -6.064 4.312 -0.668 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.313 1.878 0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.340 4.739 1.164 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.256 3.599 2.492 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.034 4.231 -0.991 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.459 1.995 2.624 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.987 3.228 -1.935 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.390 1.021 1.685 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.322 1.610 -0.605 1.00 0.00 H new ATOM 431 N PRO A 30 -7.827 2.299 1.785 1.00 0.00 N ATOM 432 CA PRO A 30 -9.044 2.508 2.613 1.00 0.00 C ATOM 433 C PRO A 30 -8.802 2.333 4.146 1.00 0.00 C ATOM 434 O PRO A 30 -7.897 1.617 4.590 1.00 0.00 O ATOM 435 CB PRO A 30 -10.029 1.480 2.022 1.00 0.00 C ATOM 436 CG PRO A 30 -9.164 0.367 1.433 1.00 0.00 C ATOM 437 CD PRO A 30 -7.895 1.073 0.965 1.00 0.00 C ATOM 0 HA PRO A 30 -9.416 3.531 2.567 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.697 1.091 2.791 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.656 1.935 1.256 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.941 -0.398 2.177 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.669 -0.131 0.605 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.015 0.447 1.114 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.942 1.309 -0.098 1.00 0.00 H new ATOM 445 N ARG A 31 -9.637 3.028 4.935 1.00 0.00 N ATOM 446 CA ARG A 31 -9.434 3.220 6.396 1.00 0.00 C ATOM 447 C ARG A 31 -9.683 1.956 7.287 1.00 0.00 C ATOM 448 O ARG A 31 -10.218 0.935 6.838 1.00 0.00 O ATOM 449 CB ARG A 31 -10.287 4.460 6.829 1.00 0.00 C ATOM 450 CG ARG A 31 -11.811 4.299 7.076 1.00 0.00 C ATOM 451 CD ARG A 31 -12.670 3.973 5.835 1.00 0.00 C ATOM 452 NE ARG A 31 -14.111 3.838 6.167 1.00 0.00 N ATOM 453 CZ ARG A 31 -14.710 2.691 6.554 1.00 0.00 C ATOM 454 NH1 ARG A 31 -14.073 1.530 6.705 1.00 0.00 N ATOM 455 NH2 ARG A 31 -16.006 2.722 6.804 1.00 0.00 N ATOM 0 H ARG A 31 -10.481 3.479 4.583 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.373 3.402 6.569 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.848 4.852 7.747 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.161 5.225 6.063 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -11.958 3.508 7.812 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -12.186 5.221 7.520 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -12.543 4.759 5.091 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -12.315 3.047 5.383 1.00 0.00 H new ATOM 0 HE ARG A 31 -14.692 4.674 6.098 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -13.071 1.471 6.525 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.588 0.701 7.001 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -16.524 3.595 6.703 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -16.489 1.873 7.098 1.00 0.00 H new ATOM 469 N GLY A 32 -9.286 2.067 8.571 1.00 0.00 N ATOM 470 CA GLY A 32 -9.648 1.084 9.618 1.00 0.00 C ATOM 471 C GLY A 32 -8.816 -0.208 9.559 1.00 0.00 C ATOM 472 O GLY A 32 -7.608 -0.186 9.814 1.00 0.00 O ATOM 0 H GLY A 32 -8.709 2.835 8.912 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.520 1.545 10.598 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.704 0.832 9.519 1.00 0.00 H new ATOM 476 N ASP A 33 -9.485 -1.314 9.194 1.00 0.00 N ATOM 477 CA ASP A 33 -8.803 -2.577 8.811 1.00 0.00 C ATOM 478 C ASP A 33 -9.339 -3.002 7.410 1.00 0.00 C ATOM 479 O ASP A 33 -10.109 -3.961 7.283 1.00 0.00 O ATOM 480 CB ASP A 33 -9.004 -3.622 9.945 1.00 0.00 C ATOM 481 CG ASP A 33 -8.172 -4.903 9.783 1.00 0.00 C ATOM 482 OD1 ASP A 33 -6.972 -4.893 10.135 1.00 0.00 O ATOM 483 OD2 ASP A 33 -8.716 -5.921 9.301 1.00 0.00 O ATOM 0 H ASP A 33 -10.503 -1.366 9.154 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.723 -2.468 8.709 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.752 -3.158 10.899 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.059 -3.892 9.991 1.00 0.00 H new ATOM 488 N ALA A 34 -8.901 -2.274 6.363 1.00 0.00 N ATOM 489 CA ALA A 34 -9.219 -2.592 4.952 1.00 0.00 C ATOM 490 C ALA A 34 -7.907 -2.513 4.130 1.00 0.00 C ATOM 491 O ALA A 34 -7.178 -1.513 4.152 1.00 0.00 O ATOM 492 CB ALA A 34 -10.280 -1.617 4.416 1.00 0.00 C ATOM 0 H ALA A 34 -8.315 -1.446 6.470 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.633 -3.597 4.869 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.506 -1.860 3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.187 -1.702 5.014 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.900 -0.597 4.475 1.00 0.00 H new ATOM 498 N ASP A 35 -7.631 -3.606 3.403 1.00 0.00 N ATOM 499 CA ASP A 35 -6.343 -3.815 2.681 1.00 0.00 C ATOM 500 C ASP A 35 -6.174 -2.888 1.426 1.00 0.00 C ATOM 501 O ASP A 35 -7.187 -2.508 0.824 1.00 0.00 O ATOM 502 CB ASP A 35 -6.207 -5.300 2.254 1.00 0.00 C ATOM 503 CG ASP A 35 -6.012 -6.300 3.404 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.856 -6.508 3.834 1.00 0.00 O ATOM 505 OD2 ASP A 35 -7.014 -6.878 3.880 1.00 0.00 O ATOM 0 H ASP A 35 -8.288 -4.378 3.292 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.551 -3.547 3.381 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.099 -5.583 1.696 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.362 -5.388 1.571 1.00 0.00 H new ATOM 510 N PRO A 36 -4.936 -2.502 0.991 1.00 0.00 N ATOM 511 CA PRO A 36 -4.736 -1.516 -0.096 1.00 0.00 C ATOM 512 C PRO A 36 -4.844 -2.153 -1.510 1.00 0.00 C ATOM 513 O PRO A 36 -4.055 -3.028 -1.883 1.00 0.00 O ATOM 514 CB PRO A 36 -3.355 -0.936 0.244 1.00 0.00 C ATOM 515 CG PRO A 36 -2.596 -2.033 0.991 1.00 0.00 C ATOM 516 CD PRO A 36 -3.665 -2.945 1.600 1.00 0.00 C ATOM 0 HA PRO A 36 -5.504 -0.744 -0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.823 -0.644 -0.662 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.451 -0.042 0.860 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.948 -2.589 0.314 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.958 -1.608 1.766 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.464 -3.993 1.377 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.693 -2.850 2.686 1.00 0.00 H new ATOM 524 N TYR A 37 -5.864 -1.714 -2.264 1.00 0.00 N ATOM 525 CA TYR A 37 -6.266 -2.344 -3.549 1.00 0.00 C ATOM 526 C TYR A 37 -5.706 -1.557 -4.765 1.00 0.00 C ATOM 527 O TYR A 37 -5.690 -0.321 -4.778 1.00 0.00 O ATOM 528 CB TYR A 37 -7.816 -2.502 -3.607 1.00 0.00 C ATOM 529 CG TYR A 37 -8.682 -1.225 -3.544 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.983 -0.514 -4.710 1.00 0.00 C ATOM 531 CD2 TYR A 37 -9.134 -0.745 -2.311 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.716 0.668 -4.642 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.868 0.436 -2.242 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.161 1.142 -3.408 1.00 0.00 C ATOM 535 OH TYR A 37 -10.853 2.322 -3.337 1.00 0.00 O ATOM 0 H TYR A 37 -6.439 -0.912 -2.007 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.829 -3.341 -3.602 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -8.063 -3.027 -4.530 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -8.116 -3.149 -2.783 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.646 -0.883 -5.667 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.913 -1.293 -1.407 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.940 1.218 -5.544 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.210 0.805 -1.286 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.090 2.507 -2.404 1.00 0.00 H new ATOM 545 N CYS A 38 -5.316 -2.298 -5.816 1.00 0.00 N ATOM 546 CA CYS A 38 -4.934 -1.701 -7.118 1.00 0.00 C ATOM 547 C CYS A 38 -6.202 -1.405 -7.965 1.00 0.00 C ATOM 548 O CYS A 38 -7.008 -2.302 -8.240 1.00 0.00 O ATOM 549 CB CYS A 38 -3.983 -2.659 -7.858 1.00 0.00 C ATOM 550 SG CYS A 38 -3.313 -1.816 -9.296 1.00 0.00 S ATOM 0 H CYS A 38 -5.255 -3.316 -5.794 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.417 -0.756 -6.951 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.176 -2.975 -7.197 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.517 -3.559 -8.163 1.00 0.00 H new ATOM 555 N GLU A 39 -6.358 -0.135 -8.371 1.00 0.00 N ATOM 556 CA GLU A 39 -7.530 0.332 -9.154 1.00 0.00 C ATOM 557 C GLU A 39 -7.350 0.002 -10.658 1.00 0.00 C ATOM 558 O GLU A 39 -6.301 0.342 -11.255 1.00 0.00 O ATOM 559 CB GLU A 39 -7.723 1.847 -8.885 1.00 0.00 C ATOM 560 CG GLU A 39 -9.031 2.448 -9.443 1.00 0.00 C ATOM 561 CD GLU A 39 -9.159 3.942 -9.145 1.00 0.00 C ATOM 562 OE1 GLU A 39 -9.688 4.302 -8.070 1.00 0.00 O ATOM 563 OE2 GLU A 39 -8.727 4.765 -9.983 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.272 -0.606 -11.245 1.00 0.00 O ATOM 0 H GLU A 39 -5.681 0.601 -8.170 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.435 -0.189 -8.842 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.694 2.016 -7.809 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.880 2.387 -9.316 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.069 2.291 -10.521 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.883 1.920 -9.013 1.00 0.00 H new