USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=2 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= -0.123 X(o=-0.12,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+ -110:sc= 0.00785 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 10.617 -3.922 -7.388 1.00 0.00 N ATOM 52 CA LEU A 4 9.574 -2.901 -7.136 1.00 0.00 C ATOM 53 C LEU A 4 9.481 -2.543 -5.619 1.00 0.00 C ATOM 54 O LEU A 4 9.316 -3.468 -4.813 1.00 0.00 O ATOM 55 CB LEU A 4 8.207 -3.432 -7.638 1.00 0.00 C ATOM 56 CG LEU A 4 8.068 -3.738 -9.158 1.00 0.00 C ATOM 57 CD1 LEU A 4 6.633 -4.205 -9.436 1.00 0.00 C ATOM 58 CD2 LEU A 4 8.418 -2.547 -10.073 1.00 0.00 C ATOM 0 HA LEU A 4 9.842 -1.993 -7.676 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.979 -4.346 -7.089 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.444 -2.701 -7.371 1.00 0.00 H new ATOM 0 HG LEU A 4 8.793 -4.517 -9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.521 -4.423 -10.498 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.424 -5.104 -8.857 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.933 -3.419 -9.151 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.296 -2.841 -11.116 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.754 -1.711 -9.852 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.451 -2.246 -9.899 1.00 0.00 H new ATOM 70 N PRO A 5 9.496 -1.245 -5.186 1.00 0.00 N ATOM 71 CA PRO A 5 9.169 -0.842 -3.788 1.00 0.00 C ATOM 72 C PRO A 5 7.771 -1.276 -3.251 1.00 0.00 C ATOM 73 O PRO A 5 6.934 -1.791 -3.993 1.00 0.00 O ATOM 74 CB PRO A 5 9.274 0.698 -3.871 1.00 0.00 C ATOM 75 CG PRO A 5 10.254 0.979 -5.001 1.00 0.00 C ATOM 76 CD PRO A 5 9.922 -0.105 -6.023 1.00 0.00 C ATOM 0 HA PRO A 5 9.837 -1.332 -3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.302 1.147 -4.074 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.629 1.118 -2.930 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.117 1.978 -5.414 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.288 0.912 -4.664 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.131 0.212 -6.703 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.787 -0.358 -6.636 1.00 0.00 H new ATOM 84 N GLN A 6 7.525 -1.021 -1.958 1.00 0.00 N ATOM 85 CA GLN A 6 6.168 -1.052 -1.359 1.00 0.00 C ATOM 86 C GLN A 6 5.516 0.352 -1.538 1.00 0.00 C ATOM 87 O GLN A 6 6.129 1.384 -1.235 1.00 0.00 O ATOM 88 CB GLN A 6 6.259 -1.465 0.146 1.00 0.00 C ATOM 89 CG GLN A 6 5.261 -2.554 0.603 1.00 0.00 C ATOM 90 CD GLN A 6 3.766 -2.190 0.518 1.00 0.00 C ATOM 91 OE1 GLN A 6 3.334 -1.089 0.856 1.00 0.00 O ATOM 92 NE2 GLN A 6 2.940 -3.124 0.082 1.00 0.00 N ATOM 0 H GLN A 6 8.259 -0.786 -1.290 1.00 0.00 H new ATOM 0 HA GLN A 6 5.544 -1.793 -1.859 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.271 -1.818 0.347 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.104 -0.576 0.758 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.430 -3.447 0.001 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.491 -2.817 1.636 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.303 -4.036 -0.197 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.940 -2.934 0.025 1.00 0.00 H new ATOM 101 N CYS A 7 4.259 0.371 -2.014 1.00 0.00 N ATOM 102 CA CYS A 7 3.482 1.622 -2.238 1.00 0.00 C ATOM 103 C CYS A 7 3.232 2.450 -0.935 1.00 0.00 C ATOM 104 O CYS A 7 3.217 1.911 0.178 1.00 0.00 O ATOM 105 CB CYS A 7 2.126 1.249 -2.882 1.00 0.00 C ATOM 106 SG CYS A 7 2.263 0.622 -4.569 1.00 0.00 S ATOM 0 H CYS A 7 3.745 -0.476 -2.257 1.00 0.00 H new ATOM 0 HA CYS A 7 4.077 2.259 -2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.637 0.496 -2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.482 2.128 -2.883 1.00 0.00 H new ATOM 111 N GLN A 8 3.030 3.768 -1.109 1.00 0.00 N ATOM 112 CA GLN A 8 2.833 4.730 0.013 1.00 0.00 C ATOM 113 C GLN A 8 1.405 5.357 -0.010 1.00 0.00 C ATOM 114 O GLN A 8 0.687 5.229 0.987 1.00 0.00 O ATOM 115 CB GLN A 8 3.947 5.816 -0.005 1.00 0.00 C ATOM 116 CG GLN A 8 5.367 5.294 0.324 1.00 0.00 C ATOM 117 CD GLN A 8 6.441 6.392 0.255 1.00 0.00 C ATOM 118 OE1 GLN A 8 6.932 6.739 -0.819 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.834 6.959 1.384 1.00 0.00 N ATOM 0 H GLN A 8 2.997 4.206 -2.029 1.00 0.00 H new ATOM 0 HA GLN A 8 2.914 4.182 0.952 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.965 6.281 -0.990 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.687 6.596 0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.365 4.857 1.323 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.625 4.496 -0.372 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.424 6.667 2.271 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.547 7.688 1.367 1.00 0.00 H new ATOM 128 N GLY A 9 0.998 6.034 -1.103 1.00 0.00 N ATOM 129 CA GLY A 9 -0.325 6.692 -1.184 1.00 0.00 C ATOM 130 C GLY A 9 -0.432 7.546 -2.452 1.00 0.00 C ATOM 131 O GLY A 9 -0.024 8.711 -2.434 1.00 0.00 O ATOM 0 H GLY A 9 1.566 6.140 -1.943 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.112 5.938 -1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.479 7.318 -0.305 1.00 0.00 H new ATOM 135 N ASP A 10 -0.967 6.957 -3.547 1.00 0.00 N ATOM 136 CA ASP A 10 -1.038 7.591 -4.902 1.00 0.00 C ATOM 137 C ASP A 10 0.398 7.898 -5.441 1.00 0.00 C ATOM 138 O ASP A 10 0.926 8.999 -5.252 1.00 0.00 O ATOM 139 CB ASP A 10 -2.021 8.801 -4.917 1.00 0.00 C ATOM 140 CG ASP A 10 -2.410 9.287 -6.320 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.649 10.078 -6.920 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.477 8.877 -6.828 1.00 0.00 O ATOM 0 H ASP A 10 -1.368 6.019 -3.524 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.469 6.884 -5.611 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.927 8.524 -4.378 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.567 9.629 -4.372 1.00 0.00 H new ATOM 147 N ASP A 11 1.042 6.881 -6.038 1.00 0.00 N ATOM 148 CA ASP A 11 2.523 6.830 -6.154 1.00 0.00 C ATOM 149 C ASP A 11 3.069 7.495 -7.448 1.00 0.00 C ATOM 150 O ASP A 11 2.390 7.600 -8.474 1.00 0.00 O ATOM 151 CB ASP A 11 2.958 5.338 -6.073 1.00 0.00 C ATOM 152 CG ASP A 11 2.886 4.748 -4.657 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.785 4.342 -4.224 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.931 4.702 -3.971 1.00 0.00 O ATOM 0 H ASP A 11 0.566 6.079 -6.451 1.00 0.00 H new ATOM 0 HA ASP A 11 2.949 7.409 -5.335 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.324 4.748 -6.735 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.979 5.246 -6.443 1.00 0.00 H new ATOM 159 N GLN A 12 4.348 7.902 -7.373 1.00 0.00 N ATOM 160 CA GLN A 12 5.138 8.345 -8.557 1.00 0.00 C ATOM 161 C GLN A 12 5.652 7.164 -9.446 1.00 0.00 C ATOM 162 O GLN A 12 5.609 7.301 -10.672 1.00 0.00 O ATOM 163 CB GLN A 12 6.328 9.237 -8.104 1.00 0.00 C ATOM 164 CG GLN A 12 5.926 10.606 -7.505 1.00 0.00 C ATOM 165 CD GLN A 12 7.133 11.453 -7.073 1.00 0.00 C ATOM 166 OE1 GLN A 12 7.676 11.284 -5.982 1.00 0.00 O ATOM 167 NE2 GLN A 12 7.580 12.382 -7.904 1.00 0.00 N ATOM 0 H GLN A 12 4.870 7.937 -6.498 1.00 0.00 H new ATOM 0 HA GLN A 12 4.457 8.922 -9.182 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.911 8.690 -7.363 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.980 9.409 -8.960 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.345 11.161 -8.241 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.277 10.443 -6.644 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.127 12.519 -8.808 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.377 12.961 -7.641 1.00 0.00 H new ATOM 176 N GLU A 13 6.140 6.046 -8.858 1.00 0.00 N ATOM 177 CA GLU A 13 6.654 4.869 -9.610 1.00 0.00 C ATOM 178 C GLU A 13 5.766 3.596 -9.422 1.00 0.00 C ATOM 179 O GLU A 13 4.828 3.542 -8.619 1.00 0.00 O ATOM 180 CB GLU A 13 8.146 4.635 -9.233 1.00 0.00 C ATOM 181 CG GLU A 13 8.460 4.238 -7.769 1.00 0.00 C ATOM 182 CD GLU A 13 9.951 3.978 -7.544 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.441 2.897 -7.938 1.00 0.00 O ATOM 184 OE2 GLU A 13 10.639 4.852 -6.973 1.00 0.00 O ATOM 0 H GLU A 13 6.190 5.932 -7.846 1.00 0.00 H new ATOM 0 HA GLU A 13 6.598 5.083 -10.677 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.539 3.855 -9.885 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.697 5.548 -9.460 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.127 5.032 -7.100 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.894 3.344 -7.508 1.00 0.00 H new ATOM 191 N LYS A 14 6.118 2.561 -10.207 1.00 0.00 N ATOM 192 CA LYS A 14 5.512 1.203 -10.131 1.00 0.00 C ATOM 193 C LYS A 14 5.914 0.506 -8.790 1.00 0.00 C ATOM 194 O LYS A 14 7.104 0.413 -8.468 1.00 0.00 O ATOM 195 CB LYS A 14 6.011 0.415 -11.380 1.00 0.00 C ATOM 196 CG LYS A 14 5.435 -1.004 -11.598 1.00 0.00 C ATOM 197 CD LYS A 14 3.964 -1.036 -12.055 1.00 0.00 C ATOM 198 CE LYS A 14 3.365 -2.442 -12.244 1.00 0.00 C ATOM 199 NZ LYS A 14 3.892 -3.149 -13.426 1.00 0.00 N ATOM 0 H LYS A 14 6.840 2.637 -10.924 1.00 0.00 H new ATOM 0 HA LYS A 14 4.423 1.246 -10.137 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.788 1.010 -12.266 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.096 0.333 -11.316 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.044 -1.519 -12.341 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.525 -1.565 -10.668 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.361 -0.498 -11.323 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.881 -0.494 -12.997 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.567 -3.038 -11.354 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.282 -2.358 -12.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.147 -3.222 -14.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.699 -2.621 -13.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.202 -4.103 -13.150 1.00 0.00 H new ATOM 213 N CYS A 15 4.915 0.067 -8.001 1.00 0.00 N ATOM 214 CA CYS A 15 5.140 -0.448 -6.621 1.00 0.00 C ATOM 215 C CYS A 15 4.059 -1.498 -6.220 1.00 0.00 C ATOM 216 O CYS A 15 2.987 -1.604 -6.824 1.00 0.00 O ATOM 217 CB CYS A 15 5.162 0.748 -5.631 1.00 0.00 C ATOM 218 SG CYS A 15 3.596 1.642 -5.652 1.00 0.00 S ATOM 0 H CYS A 15 3.937 0.056 -8.290 1.00 0.00 H new ATOM 0 HA CYS A 15 6.101 -0.961 -6.585 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.363 0.385 -4.623 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.974 1.426 -5.894 1.00 0.00 H new ATOM 223 N LEU A 16 4.346 -2.252 -5.143 1.00 0.00 N ATOM 224 CA LEU A 16 3.443 -3.297 -4.588 1.00 0.00 C ATOM 225 C LEU A 16 2.258 -2.670 -3.805 1.00 0.00 C ATOM 226 O LEU A 16 2.469 -1.965 -2.814 1.00 0.00 O ATOM 227 CB LEU A 16 4.233 -4.222 -3.616 1.00 0.00 C ATOM 228 CG LEU A 16 5.316 -5.152 -4.225 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.154 -5.777 -3.094 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.706 -6.257 -5.110 1.00 0.00 C ATOM 0 H LEU A 16 5.218 -2.158 -4.623 1.00 0.00 H new ATOM 0 HA LEU A 16 3.052 -3.868 -5.430 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.715 -3.591 -2.869 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.513 -4.847 -3.088 1.00 0.00 H new ATOM 0 HG LEU A 16 5.954 -4.544 -4.867 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.914 -6.430 -3.523 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.637 -4.987 -2.519 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.505 -6.358 -2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.503 -6.882 -5.513 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.031 -6.870 -4.513 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.152 -5.801 -5.931 1.00 0.00 H new ATOM 242 N CYS A 17 1.020 -2.967 -4.236 1.00 0.00 N ATOM 243 CA CYS A 17 -0.208 -2.509 -3.537 1.00 0.00 C ATOM 244 C CYS A 17 -0.718 -3.663 -2.632 1.00 0.00 C ATOM 245 O CYS A 17 -1.528 -4.499 -3.049 1.00 0.00 O ATOM 246 CB CYS A 17 -1.238 -2.025 -4.582 1.00 0.00 C ATOM 247 SG CYS A 17 -2.280 -0.769 -3.836 1.00 0.00 S ATOM 0 H CYS A 17 0.836 -3.525 -5.070 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.014 -1.657 -2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.727 -1.620 -5.455 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.845 -2.862 -4.928 1.00 0.00 H new ATOM 252 N ASN A 18 -0.148 -3.721 -1.408 1.00 0.00 N ATOM 253 CA ASN A 18 -0.232 -4.874 -0.465 1.00 0.00 C ATOM 254 C ASN A 18 0.631 -6.061 -1.005 1.00 0.00 C ATOM 255 O ASN A 18 1.803 -6.203 -0.645 1.00 0.00 O ATOM 256 CB ASN A 18 -1.698 -5.187 -0.017 1.00 0.00 C ATOM 257 CG ASN A 18 -1.819 -6.116 1.206 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.277 -5.848 2.278 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.546 -7.215 1.085 1.00 0.00 N ATOM 0 H ASN A 18 0.401 -2.948 -1.032 1.00 0.00 H new ATOM 0 HA ASN A 18 0.223 -4.616 0.491 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.202 -4.247 0.208 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.229 -5.641 -0.854 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.658 -7.842 1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.994 -7.435 0.195 1.00 0.00 H new ATOM 266 N LYS A 19 0.033 -6.864 -1.891 1.00 0.00 N ATOM 267 CA LYS A 19 0.676 -7.991 -2.612 1.00 0.00 C ATOM 268 C LYS A 19 0.855 -7.718 -4.140 1.00 0.00 C ATOM 269 O LYS A 19 1.824 -8.207 -4.726 1.00 0.00 O ATOM 270 CB LYS A 19 -0.225 -9.247 -2.446 1.00 0.00 C ATOM 271 CG LYS A 19 -0.456 -9.756 -1.005 1.00 0.00 C ATOM 272 CD LYS A 19 0.620 -10.699 -0.429 1.00 0.00 C ATOM 273 CE LYS A 19 0.649 -12.105 -1.060 1.00 0.00 C ATOM 274 NZ LYS A 19 1.664 -12.960 -0.421 1.00 0.00 N ATOM 0 H LYS A 19 -0.949 -6.751 -2.142 1.00 0.00 H new ATOM 0 HA LYS A 19 1.669 -8.130 -2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.197 -9.028 -2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.214 -10.059 -3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.540 -8.891 -0.347 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.415 -10.273 -0.975 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.598 -10.236 -0.561 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.458 -10.801 0.644 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.333 -12.569 -0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.859 -12.023 -2.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.658 -13.899 -0.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.603 -12.528 -0.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.448 -13.057 0.592 1.00 0.00 H new ATOM 288 N ASP A 20 -0.107 -7.027 -4.791 1.00 0.00 N ATOM 289 CA ASP A 20 -0.254 -7.019 -6.271 1.00 0.00 C ATOM 290 C ASP A 20 0.392 -5.742 -6.864 1.00 0.00 C ATOM 291 O ASP A 20 0.008 -4.621 -6.513 1.00 0.00 O ATOM 292 CB ASP A 20 -1.759 -7.087 -6.653 1.00 0.00 C ATOM 293 CG ASP A 20 -2.444 -8.427 -6.338 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.359 -9.360 -7.166 1.00 0.00 O ATOM 295 OD2 ASP A 20 -3.063 -8.550 -5.258 1.00 0.00 O ATOM 0 H ASP A 20 -0.804 -6.459 -4.310 1.00 0.00 H new ATOM 0 HA ASP A 20 0.255 -7.891 -6.683 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.289 -6.292 -6.128 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.858 -6.886 -7.720 1.00 0.00 H new ATOM 300 N GLU A 21 1.342 -5.926 -7.802 1.00 0.00 N ATOM 301 CA GLU A 21 2.074 -4.812 -8.458 1.00 0.00 C ATOM 302 C GLU A 21 1.150 -3.898 -9.321 1.00 0.00 C ATOM 303 O GLU A 21 0.373 -4.379 -10.152 1.00 0.00 O ATOM 304 CB GLU A 21 3.274 -5.384 -9.256 1.00 0.00 C ATOM 305 CG GLU A 21 2.984 -6.320 -10.454 1.00 0.00 C ATOM 306 CD GLU A 21 4.268 -6.800 -11.137 1.00 0.00 C ATOM 307 OE1 GLU A 21 4.825 -7.838 -10.717 1.00 0.00 O ATOM 308 OE2 GLU A 21 4.729 -6.138 -12.093 1.00 0.00 O ATOM 0 H GLU A 21 1.627 -6.849 -8.130 1.00 0.00 H new ATOM 0 HA GLU A 21 2.460 -4.151 -7.682 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.857 -4.541 -9.627 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.909 -5.928 -8.556 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.414 -7.182 -10.109 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.362 -5.796 -11.180 1.00 0.00 H new ATOM 315 N CYS A 22 1.216 -2.584 -9.047 1.00 0.00 N ATOM 316 CA CYS A 22 0.181 -1.612 -9.473 1.00 0.00 C ATOM 317 C CYS A 22 0.830 -0.343 -10.105 1.00 0.00 C ATOM 318 O CYS A 22 1.711 0.240 -9.456 1.00 0.00 O ATOM 319 CB CYS A 22 -0.660 -1.221 -8.246 1.00 0.00 C ATOM 320 SG CYS A 22 -2.150 -0.373 -8.779 1.00 0.00 S ATOM 0 H CYS A 22 1.984 -2.161 -8.526 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.452 -2.072 -10.231 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.922 -2.111 -7.674 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.080 -0.577 -7.586 1.00 0.00 H new ATOM 325 N PRO A 23 0.419 0.154 -11.313 1.00 0.00 N ATOM 326 CA PRO A 23 0.977 1.395 -11.920 1.00 0.00 C ATOM 327 C PRO A 23 0.859 2.719 -11.085 1.00 0.00 C ATOM 328 O PRO A 23 -0.034 2.793 -10.233 1.00 0.00 O ATOM 329 CB PRO A 23 0.191 1.509 -13.242 1.00 0.00 C ATOM 330 CG PRO A 23 -0.203 0.079 -13.597 1.00 0.00 C ATOM 331 CD PRO A 23 -0.477 -0.568 -12.241 1.00 0.00 C ATOM 0 HA PRO A 23 2.059 1.300 -12.013 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.688 2.142 -13.124 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.802 1.955 -14.026 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.084 0.054 -14.238 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.595 -0.435 -14.132 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.522 -0.460 -11.951 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.259 -1.636 -12.257 1.00 0.00 H new ATOM 339 N PRO A 24 1.688 3.782 -11.323 1.00 0.00 N ATOM 340 CA PRO A 24 1.567 5.105 -10.648 1.00 0.00 C ATOM 341 C PRO A 24 0.152 5.746 -10.573 1.00 0.00 C ATOM 342 O PRO A 24 -0.563 5.804 -11.581 1.00 0.00 O ATOM 343 CB PRO A 24 2.501 5.990 -11.500 1.00 0.00 C ATOM 344 CG PRO A 24 3.576 5.049 -12.031 1.00 0.00 C ATOM 345 CD PRO A 24 2.874 3.705 -12.202 1.00 0.00 C ATOM 0 HA PRO A 24 1.814 4.997 -9.592 1.00 0.00 H new ATOM 0 HB2 PRO A 24 1.956 6.465 -12.316 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.939 6.789 -10.902 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.981 5.406 -12.978 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.412 4.972 -11.336 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.586 3.539 -13.240 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.525 2.879 -11.915 1.00 0.00 H new ATOM 353 N GLY A 25 -0.243 6.187 -9.367 1.00 0.00 N ATOM 354 CA GLY A 25 -1.605 6.718 -9.122 1.00 0.00 C ATOM 355 C GLY A 25 -2.645 5.683 -8.636 1.00 0.00 C ATOM 356 O GLY A 25 -3.326 5.923 -7.636 1.00 0.00 O ATOM 0 H GLY A 25 0.358 6.188 -8.543 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.538 7.515 -8.381 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.971 7.170 -10.044 1.00 0.00 H new ATOM 360 N GLN A 26 -2.774 4.555 -9.361 1.00 0.00 N ATOM 361 CA GLN A 26 -3.816 3.517 -9.114 1.00 0.00 C ATOM 362 C GLN A 26 -3.782 2.767 -7.744 1.00 0.00 C ATOM 363 O GLN A 26 -4.826 2.223 -7.375 1.00 0.00 O ATOM 364 CB GLN A 26 -3.781 2.481 -10.277 1.00 0.00 C ATOM 365 CG GLN A 26 -4.189 3.037 -11.663 1.00 0.00 C ATOM 366 CD GLN A 26 -4.287 1.952 -12.748 1.00 0.00 C ATOM 367 OE1 GLN A 26 -3.308 1.291 -13.090 1.00 0.00 O ATOM 368 NE2 GLN A 26 -5.459 1.750 -13.326 1.00 0.00 N ATOM 0 H GLN A 26 -2.158 4.329 -10.142 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.748 4.080 -9.070 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.773 2.072 -10.349 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.444 1.653 -10.025 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.151 3.542 -11.576 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.462 3.788 -11.974 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.270 2.299 -13.041 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.552 1.045 -14.057 1.00 0.00 H new ATOM 377 N CYS A 27 -2.664 2.731 -6.978 1.00 0.00 N ATOM 378 CA CYS A 27 -2.636 2.066 -5.647 1.00 0.00 C ATOM 379 C CYS A 27 -3.398 2.896 -4.571 1.00 0.00 C ATOM 380 O CYS A 27 -2.957 3.974 -4.157 1.00 0.00 O ATOM 381 CB CYS A 27 -1.183 1.799 -5.217 1.00 0.00 C ATOM 382 SG CYS A 27 -1.177 0.889 -3.658 1.00 0.00 S ATOM 0 H CYS A 27 -1.776 3.150 -7.254 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.153 1.111 -5.737 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.664 1.228 -5.986 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.647 2.741 -5.103 1.00 0.00 H new ATOM 387 N ARG A 28 -4.557 2.359 -4.154 1.00 0.00 N ATOM 388 CA ARG A 28 -5.485 3.020 -3.200 1.00 0.00 C ATOM 389 C ARG A 28 -5.276 2.468 -1.764 1.00 0.00 C ATOM 390 O ARG A 28 -4.887 1.311 -1.574 1.00 0.00 O ATOM 391 CB ARG A 28 -6.955 2.781 -3.651 1.00 0.00 C ATOM 392 CG ARG A 28 -7.355 3.196 -5.085 1.00 0.00 C ATOM 393 CD ARG A 28 -7.034 4.653 -5.467 1.00 0.00 C ATOM 394 NE ARG A 28 -7.432 4.896 -6.870 1.00 0.00 N ATOM 395 CZ ARG A 28 -7.053 5.961 -7.602 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.311 6.962 -7.131 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.442 6.019 -8.862 1.00 0.00 N ATOM 0 H ARG A 28 -4.886 1.446 -4.468 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.277 4.090 -3.192 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.169 1.718 -3.540 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.607 3.311 -2.957 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.851 2.534 -5.790 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.426 3.035 -5.206 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.562 5.338 -4.804 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.969 4.846 -5.342 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.038 4.207 -7.316 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.995 6.950 -6.161 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.059 7.740 -7.740 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.013 5.270 -9.254 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.172 6.812 -9.443 1.00 0.00 H new ATOM 411 N PHE A 29 -5.534 3.320 -0.754 1.00 0.00 N ATOM 412 CA PHE A 29 -5.251 3.000 0.672 1.00 0.00 C ATOM 413 C PHE A 29 -6.558 3.244 1.496 1.00 0.00 C ATOM 414 O PHE A 29 -6.722 4.349 2.026 1.00 0.00 O ATOM 415 CB PHE A 29 -4.028 3.830 1.175 1.00 0.00 C ATOM 416 CG PHE A 29 -2.655 3.275 0.745 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.188 3.452 -0.564 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.880 2.541 1.651 1.00 0.00 C ATOM 419 CE1 PHE A 29 -0.993 2.870 -0.970 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.678 1.968 1.245 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.246 2.122 -0.067 1.00 0.00 C ATOM 0 H PHE A 29 -5.941 4.245 -0.894 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.970 1.954 0.798 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.123 4.852 0.808 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.061 3.878 2.263 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.760 4.045 -1.262 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.216 2.419 2.670 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.646 2.998 -1.984 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.082 1.405 1.948 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.675 1.658 -0.387 1.00 0.00 H new ATOM 431 N PRO A 30 -7.501 2.262 1.653 1.00 0.00 N ATOM 432 CA PRO A 30 -8.739 2.448 2.456 1.00 0.00 C ATOM 433 C PRO A 30 -8.511 2.321 3.996 1.00 0.00 C ATOM 434 O PRO A 30 -7.629 1.593 4.466 1.00 0.00 O ATOM 435 CB PRO A 30 -9.664 1.358 1.884 1.00 0.00 C ATOM 436 CG PRO A 30 -8.733 0.248 1.398 1.00 0.00 C ATOM 437 CD PRO A 30 -7.479 0.979 0.920 1.00 0.00 C ATOM 0 HA PRO A 30 -9.154 3.453 2.374 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.352 0.988 2.644 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.271 1.747 1.067 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.502 -0.454 2.199 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.188 -0.327 0.592 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.577 0.409 1.143 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.498 1.137 -0.158 1.00 0.00 H new ATOM 445 N ARG A 31 -9.333 3.057 4.760 1.00 0.00 N ATOM 446 CA ARG A 31 -9.146 3.252 6.224 1.00 0.00 C ATOM 447 C ARG A 31 -9.591 2.041 7.114 1.00 0.00 C ATOM 448 O ARG A 31 -10.108 1.027 6.628 1.00 0.00 O ATOM 449 CB ARG A 31 -9.833 4.604 6.601 1.00 0.00 C ATOM 450 CG ARG A 31 -11.383 4.664 6.525 1.00 0.00 C ATOM 451 CD ARG A 31 -11.994 6.028 6.901 1.00 0.00 C ATOM 452 NE ARG A 31 -11.743 7.069 5.872 1.00 0.00 N ATOM 453 CZ ARG A 31 -12.157 8.348 5.965 1.00 0.00 C ATOM 454 NH1 ARG A 31 -12.844 8.836 6.997 1.00 0.00 N ATOM 455 NH2 ARG A 31 -11.864 9.167 4.972 1.00 0.00 N ATOM 0 H ARG A 31 -10.151 3.539 4.388 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.079 3.300 6.443 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.536 4.861 7.618 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.433 5.379 5.947 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -11.694 4.409 5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -11.795 3.902 7.186 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -13.069 5.914 7.043 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.580 6.357 7.854 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.222 6.797 5.038 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -13.087 8.230 7.780 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.127 9.816 7.004 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.340 8.825 4.167 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.162 10.142 5.010 1.00 0.00 H new ATOM 469 N GLY A 32 -9.354 2.167 8.437 1.00 0.00 N ATOM 470 CA GLY A 32 -9.858 1.207 9.447 1.00 0.00 C ATOM 471 C GLY A 32 -9.035 -0.092 9.510 1.00 0.00 C ATOM 472 O GLY A 32 -7.869 -0.074 9.915 1.00 0.00 O ATOM 0 H GLY A 32 -8.811 2.933 8.836 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.850 1.683 10.428 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.896 0.962 9.220 1.00 0.00 H new ATOM 476 N ASP A 33 -9.660 -1.198 9.075 1.00 0.00 N ATOM 477 CA ASP A 33 -8.941 -2.465 8.786 1.00 0.00 C ATOM 478 C ASP A 33 -9.355 -2.932 7.357 1.00 0.00 C ATOM 479 O ASP A 33 -10.115 -3.892 7.189 1.00 0.00 O ATOM 480 CB ASP A 33 -9.229 -3.484 9.926 1.00 0.00 C ATOM 481 CG ASP A 33 -8.377 -4.760 9.865 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.211 -4.731 10.318 1.00 0.00 O ATOM 483 OD2 ASP A 33 -8.870 -5.794 9.361 1.00 0.00 O ATOM 0 H ASP A 33 -10.666 -1.247 8.913 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.857 -2.348 8.773 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.061 -2.995 10.885 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.282 -3.763 9.891 1.00 0.00 H new ATOM 488 N ALA A 34 -8.821 -2.238 6.331 1.00 0.00 N ATOM 489 CA ALA A 34 -9.014 -2.599 4.907 1.00 0.00 C ATOM 490 C ALA A 34 -7.652 -2.452 4.183 1.00 0.00 C ATOM 491 O ALA A 34 -6.979 -1.416 4.259 1.00 0.00 O ATOM 492 CB ALA A 34 -10.087 -1.701 4.272 1.00 0.00 C ATOM 0 H ALA A 34 -8.242 -1.409 6.465 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.361 -3.628 4.817 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.219 -1.976 3.226 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.030 -1.830 4.803 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.774 -0.659 4.336 1.00 0.00 H new ATOM 498 N ASP A 35 -7.262 -3.525 3.481 1.00 0.00 N ATOM 499 CA ASP A 35 -5.905 -3.659 2.882 1.00 0.00 C ATOM 500 C ASP A 35 -5.743 -2.844 1.548 1.00 0.00 C ATOM 501 O ASP A 35 -6.720 -2.753 0.794 1.00 0.00 O ATOM 502 CB ASP A 35 -5.573 -5.151 2.608 1.00 0.00 C ATOM 503 CG ASP A 35 -5.351 -6.009 3.862 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.206 -6.061 4.364 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.320 -6.631 4.350 1.00 0.00 O ATOM 0 H ASP A 35 -7.867 -4.327 3.307 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.209 -3.246 3.612 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.386 -5.587 2.027 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.677 -5.200 1.989 1.00 0.00 H new ATOM 510 N PRO A 36 -4.542 -2.290 1.187 1.00 0.00 N ATOM 511 CA PRO A 36 -4.325 -1.565 -0.095 1.00 0.00 C ATOM 512 C PRO A 36 -4.598 -2.388 -1.388 1.00 0.00 C ATOM 513 O PRO A 36 -4.100 -3.508 -1.539 1.00 0.00 O ATOM 514 CB PRO A 36 -2.853 -1.116 -0.014 1.00 0.00 C ATOM 515 CG PRO A 36 -2.529 -1.081 1.476 1.00 0.00 C ATOM 516 CD PRO A 36 -3.378 -2.190 2.091 1.00 0.00 C ATOM 0 HA PRO A 36 -5.040 -0.748 -0.189 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.200 -1.810 -0.543 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.714 -0.136 -0.471 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.467 -1.253 1.653 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.772 -0.111 1.910 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.830 -3.131 2.142 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.682 -1.943 3.108 1.00 0.00 H new ATOM 524 N TYR A 37 -5.409 -1.814 -2.291 1.00 0.00 N ATOM 525 CA TYR A 37 -5.860 -2.491 -3.538 1.00 0.00 C ATOM 526 C TYR A 37 -5.436 -1.671 -4.788 1.00 0.00 C ATOM 527 O TYR A 37 -5.479 -0.436 -4.791 1.00 0.00 O ATOM 528 CB TYR A 37 -7.398 -2.755 -3.499 1.00 0.00 C ATOM 529 CG TYR A 37 -8.343 -1.534 -3.468 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.753 -0.923 -4.659 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.759 -0.999 -2.246 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.552 0.216 -4.625 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.565 0.136 -2.212 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.962 0.744 -3.402 1.00 0.00 C ATOM 535 OH TYR A 37 -10.723 1.883 -3.369 1.00 0.00 O ATOM 0 H TYR A 37 -5.776 -0.868 -2.186 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.371 -3.463 -3.607 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.656 -3.355 -4.372 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.610 -3.364 -2.620 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.448 -1.337 -5.609 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.454 -1.469 -1.323 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.854 0.691 -5.547 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.882 0.545 -1.264 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.924 2.116 -2.438 1.00 0.00 H new ATOM 545 N CYS A 38 -5.109 -2.383 -5.880 1.00 0.00 N ATOM 546 CA CYS A 38 -4.876 -1.756 -7.205 1.00 0.00 C ATOM 547 C CYS A 38 -6.228 -1.482 -7.922 1.00 0.00 C ATOM 548 O CYS A 38 -7.090 -2.365 -8.009 1.00 0.00 O ATOM 549 CB CYS A 38 -3.978 -2.683 -8.042 1.00 0.00 C ATOM 550 SG CYS A 38 -3.371 -1.784 -9.476 1.00 0.00 S ATOM 0 H CYS A 38 -4.998 -3.397 -5.877 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.375 -0.796 -7.078 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.142 -3.039 -7.440 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.539 -3.562 -8.360 1.00 0.00 H new ATOM 555 N GLU A 39 -6.400 -0.248 -8.429 1.00 0.00 N ATOM 556 CA GLU A 39 -7.678 0.205 -9.037 1.00 0.00 C ATOM 557 C GLU A 39 -7.861 -0.372 -10.463 1.00 0.00 C ATOM 558 O GLU A 39 -6.979 -0.182 -11.331 1.00 0.00 O ATOM 559 CB GLU A 39 -7.720 1.759 -9.027 1.00 0.00 C ATOM 560 CG GLU A 39 -9.089 2.408 -9.333 1.00 0.00 C ATOM 561 CD GLU A 39 -10.124 2.239 -8.214 1.00 0.00 C ATOM 562 OE1 GLU A 39 -10.173 3.094 -7.302 1.00 0.00 O ATOM 563 OE2 GLU A 39 -10.889 1.250 -8.241 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.901 -1.022 -10.711 1.00 0.00 O ATOM 0 H GLU A 39 -5.668 0.463 -8.432 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.513 -0.172 -8.447 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.389 2.104 -8.048 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.997 2.126 -9.755 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.942 3.472 -9.520 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.487 1.975 -10.251 1.00 0.00 H new