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 X(o=0,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=-0.15) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.00553 X(o=0.0055,f=-0.21) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 9.929 -4.413 -7.311 1.00 0.00 N ATOM 52 CA LEU A 4 9.074 -3.211 -7.176 1.00 0.00 C ATOM 53 C LEU A 4 9.081 -2.672 -5.707 1.00 0.00 C ATOM 54 O LEU A 4 8.787 -3.459 -4.799 1.00 0.00 O ATOM 55 CB LEU A 4 7.629 -3.569 -7.614 1.00 0.00 C ATOM 56 CG LEU A 4 7.405 -3.987 -9.097 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.918 -4.297 -9.313 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.868 -2.936 -10.127 1.00 0.00 C ATOM 0 HA LEU A 4 9.469 -2.422 -7.816 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.278 -4.383 -6.979 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.993 -2.708 -7.409 1.00 0.00 H new ATOM 0 HG LEU A 4 8.024 -4.868 -9.267 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.754 -4.590 -10.350 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.616 -5.111 -8.654 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.325 -3.410 -9.089 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.677 -3.305 -11.135 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.320 -2.007 -9.971 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.935 -2.752 -10.005 1.00 0.00 H new ATOM 70 N PRO A 5 9.327 -1.354 -5.424 1.00 0.00 N ATOM 71 CA PRO A 5 9.086 -0.737 -4.085 1.00 0.00 C ATOM 72 C PRO A 5 7.649 -0.903 -3.505 1.00 0.00 C ATOM 73 O PRO A 5 6.729 -1.264 -4.233 1.00 0.00 O ATOM 74 CB PRO A 5 9.392 0.755 -4.354 1.00 0.00 C ATOM 75 CG PRO A 5 10.355 0.770 -5.538 1.00 0.00 C ATOM 76 CD PRO A 5 9.874 -0.392 -6.402 1.00 0.00 C ATOM 0 HA PRO A 5 9.699 -1.222 -3.325 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.480 1.307 -4.583 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.839 1.227 -3.479 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.313 1.716 -6.078 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.388 0.632 -5.218 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.115 -0.072 -7.116 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.691 -0.827 -6.978 1.00 0.00 H new ATOM 84 N GLN A 6 7.453 -0.614 -2.211 1.00 0.00 N ATOM 85 CA GLN A 6 6.106 -0.585 -1.581 1.00 0.00 C ATOM 86 C GLN A 6 5.515 0.850 -1.680 1.00 0.00 C ATOM 87 O GLN A 6 6.182 1.853 -1.401 1.00 0.00 O ATOM 88 CB GLN A 6 6.230 -1.087 -0.119 1.00 0.00 C ATOM 89 CG GLN A 6 4.913 -1.339 0.654 1.00 0.00 C ATOM 90 CD GLN A 6 4.089 -2.549 0.173 1.00 0.00 C ATOM 91 OE1 GLN A 6 4.575 -3.677 0.094 1.00 0.00 O ATOM 92 NE2 GLN A 6 2.819 -2.354 -0.135 1.00 0.00 N ATOM 0 H GLN A 6 8.212 -0.394 -1.567 1.00 0.00 H new ATOM 0 HA GLN A 6 5.414 -1.247 -2.101 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.800 -2.016 -0.128 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.816 -0.358 0.440 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.151 -1.478 1.709 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.292 -0.446 0.582 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.416 -1.419 -0.070 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.242 -3.138 -0.438 1.00 0.00 H new ATOM 101 N CYS A 7 4.231 0.907 -2.065 1.00 0.00 N ATOM 102 CA CYS A 7 3.477 2.183 -2.219 1.00 0.00 C ATOM 103 C CYS A 7 3.136 2.865 -0.855 1.00 0.00 C ATOM 104 O CYS A 7 3.072 2.227 0.202 1.00 0.00 O ATOM 105 CB CYS A 7 2.205 1.951 -3.076 1.00 0.00 C ATOM 106 SG CYS A 7 2.477 2.518 -4.763 1.00 0.00 S ATOM 0 H CYS A 7 3.678 0.078 -2.280 1.00 0.00 H new ATOM 0 HA CYS A 7 4.131 2.883 -2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.948 0.892 -3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.361 2.483 -2.638 1.00 0.00 H new ATOM 111 N GLN A 8 2.898 4.185 -0.933 1.00 0.00 N ATOM 112 CA GLN A 8 2.468 5.031 0.217 1.00 0.00 C ATOM 113 C GLN A 8 1.046 5.641 -0.005 1.00 0.00 C ATOM 114 O GLN A 8 0.222 5.558 0.910 1.00 0.00 O ATOM 115 CB GLN A 8 3.519 6.145 0.488 1.00 0.00 C ATOM 116 CG GLN A 8 4.879 5.635 1.022 1.00 0.00 C ATOM 117 CD GLN A 8 5.887 6.767 1.277 1.00 0.00 C ATOM 118 OE1 GLN A 8 5.892 7.394 2.336 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.760 7.056 0.325 1.00 0.00 N ATOM 0 H GLN A 8 2.997 4.710 -1.802 1.00 0.00 H new ATOM 0 HA GLN A 8 2.403 4.390 1.096 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.691 6.696 -0.437 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.103 6.851 1.207 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.716 5.085 1.949 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.304 4.932 0.305 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.751 6.533 -0.551 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.441 7.802 0.467 1.00 0.00 H new ATOM 128 N GLY A 9 0.756 6.253 -1.174 1.00 0.00 N ATOM 129 CA GLY A 9 -0.574 6.824 -1.474 1.00 0.00 C ATOM 130 C GLY A 9 -0.504 7.723 -2.719 1.00 0.00 C ATOM 131 O GLY A 9 -0.119 8.889 -2.602 1.00 0.00 O ATOM 0 H GLY A 9 1.432 6.364 -1.930 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.293 6.021 -1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.930 7.401 -0.621 1.00 0.00 H new ATOM 135 N ASP A 10 -0.868 7.171 -3.900 1.00 0.00 N ATOM 136 CA ASP A 10 -0.780 7.863 -5.225 1.00 0.00 C ATOM 137 C ASP A 10 0.704 8.205 -5.579 1.00 0.00 C ATOM 138 O ASP A 10 1.191 9.300 -5.278 1.00 0.00 O ATOM 139 CB ASP A 10 -1.771 9.065 -5.315 1.00 0.00 C ATOM 140 CG ASP A 10 -1.956 9.639 -6.727 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.173 10.531 -7.124 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.881 9.199 -7.444 1.00 0.00 O ATOM 0 H ASP A 10 -1.236 6.222 -3.970 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.112 7.178 -6.006 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.742 8.747 -4.937 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.418 9.860 -4.658 1.00 0.00 H new ATOM 147 N ASP A 11 1.418 7.229 -6.169 1.00 0.00 N ATOM 148 CA ASP A 11 2.906 7.235 -6.232 1.00 0.00 C ATOM 149 C ASP A 11 3.443 7.552 -7.658 1.00 0.00 C ATOM 150 O ASP A 11 2.729 7.477 -8.663 1.00 0.00 O ATOM 151 CB ASP A 11 3.404 5.847 -5.732 1.00 0.00 C ATOM 152 CG ASP A 11 3.266 5.643 -4.216 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.152 5.305 -3.761 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.260 5.824 -3.478 1.00 0.00 O ATOM 0 H ASP A 11 0.992 6.417 -6.615 1.00 0.00 H new ATOM 0 HA ASP A 11 3.291 8.032 -5.595 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.845 5.065 -6.246 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.451 5.726 -6.011 1.00 0.00 H new ATOM 159 N GLN A 12 4.742 7.901 -7.716 1.00 0.00 N ATOM 160 CA GLN A 12 5.467 8.180 -8.990 1.00 0.00 C ATOM 161 C GLN A 12 5.874 6.911 -9.808 1.00 0.00 C ATOM 162 O GLN A 12 5.796 6.967 -11.039 1.00 0.00 O ATOM 163 CB GLN A 12 6.730 9.040 -8.701 1.00 0.00 C ATOM 164 CG GLN A 12 6.448 10.478 -8.203 1.00 0.00 C ATOM 165 CD GLN A 12 7.728 11.299 -7.980 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.267 11.909 -8.902 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.244 11.337 -6.761 1.00 0.00 N ATOM 0 H GLN A 12 5.327 8.000 -6.886 1.00 0.00 H new ATOM 0 HA GLN A 12 4.756 8.720 -9.616 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.337 8.527 -7.955 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.326 9.098 -9.611 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.816 10.990 -8.929 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.887 10.430 -7.270 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.793 10.829 -6.000 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.093 11.874 -6.583 1.00 0.00 H new ATOM 176 N GLU A 13 6.330 5.813 -9.163 1.00 0.00 N ATOM 177 CA GLU A 13 6.816 4.584 -9.860 1.00 0.00 C ATOM 178 C GLU A 13 5.850 3.378 -9.626 1.00 0.00 C ATOM 179 O GLU A 13 4.955 3.402 -8.771 1.00 0.00 O ATOM 180 CB GLU A 13 8.254 4.241 -9.368 1.00 0.00 C ATOM 181 CG GLU A 13 9.344 5.290 -9.689 1.00 0.00 C ATOM 182 CD GLU A 13 10.728 4.867 -9.191 1.00 0.00 C ATOM 183 OE1 GLU A 13 11.080 5.187 -8.034 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.469 4.208 -9.954 1.00 0.00 O ATOM 0 H GLU A 13 6.374 5.747 -8.146 1.00 0.00 H new ATOM 0 HA GLU A 13 6.840 4.779 -10.932 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.223 4.096 -8.288 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.551 3.290 -9.809 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.383 5.451 -10.766 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.073 6.242 -9.234 1.00 0.00 H new ATOM 191 N LYS A 14 6.058 2.303 -10.419 1.00 0.00 N ATOM 192 CA LYS A 14 5.308 1.024 -10.283 1.00 0.00 C ATOM 193 C LYS A 14 5.734 0.295 -8.969 1.00 0.00 C ATOM 194 O LYS A 14 6.925 0.208 -8.647 1.00 0.00 O ATOM 195 CB LYS A 14 5.549 0.149 -11.545 1.00 0.00 C ATOM 196 CG LYS A 14 4.706 -1.153 -11.589 1.00 0.00 C ATOM 197 CD LYS A 14 4.917 -2.041 -12.829 1.00 0.00 C ATOM 198 CE LYS A 14 4.246 -1.495 -14.101 1.00 0.00 C ATOM 199 NZ LYS A 14 4.435 -2.402 -15.246 1.00 0.00 N ATOM 0 H LYS A 14 6.747 2.293 -11.171 1.00 0.00 H new ATOM 0 HA LYS A 14 4.238 1.220 -10.212 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.327 0.742 -12.432 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.606 -0.114 -11.594 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.933 -1.742 -10.700 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.651 -0.884 -11.532 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.986 -2.149 -13.010 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.527 -3.038 -12.622 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.180 -1.355 -13.919 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.660 -0.515 -14.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.970 -2.002 -16.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.451 -2.516 -15.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.017 -3.329 -15.027 1.00 0.00 H new ATOM 213 N CYS A 15 4.736 -0.178 -8.205 1.00 0.00 N ATOM 214 CA CYS A 15 4.932 -0.594 -6.797 1.00 0.00 C ATOM 215 C CYS A 15 4.023 -1.795 -6.405 1.00 0.00 C ATOM 216 O CYS A 15 3.041 -2.132 -7.072 1.00 0.00 O ATOM 217 CB CYS A 15 4.616 0.635 -5.909 1.00 0.00 C ATOM 218 SG CYS A 15 2.851 0.989 -5.969 1.00 0.00 S ATOM 0 H CYS A 15 3.777 -0.284 -8.537 1.00 0.00 H new ATOM 0 HA CYS A 15 5.959 -0.932 -6.657 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.923 0.442 -4.881 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.182 1.500 -6.254 1.00 0.00 H new ATOM 223 N LEU A 16 4.329 -2.379 -5.236 1.00 0.00 N ATOM 224 CA LEU A 16 3.432 -3.322 -4.523 1.00 0.00 C ATOM 225 C LEU A 16 2.276 -2.540 -3.836 1.00 0.00 C ATOM 226 O LEU A 16 2.516 -1.574 -3.105 1.00 0.00 O ATOM 227 CB LEU A 16 4.233 -4.082 -3.425 1.00 0.00 C ATOM 228 CG LEU A 16 5.379 -5.024 -3.884 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.229 -5.451 -2.671 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.856 -6.258 -4.645 1.00 0.00 C ATOM 0 H LEU A 16 5.210 -2.214 -4.750 1.00 0.00 H new ATOM 0 HA LEU A 16 3.024 -4.028 -5.246 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.659 -3.341 -2.749 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.526 -4.674 -2.844 1.00 0.00 H new ATOM 0 HG LEU A 16 6.003 -4.465 -4.582 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.030 -6.111 -3.003 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.659 -4.568 -2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.600 -5.976 -1.953 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.697 -6.884 -4.944 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.190 -6.829 -3.998 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.311 -5.935 -5.532 1.00 0.00 H new ATOM 242 N CYS A 17 1.034 -2.987 -4.071 1.00 0.00 N ATOM 243 CA CYS A 17 -0.175 -2.424 -3.422 1.00 0.00 C ATOM 244 C CYS A 17 -0.737 -3.524 -2.487 1.00 0.00 C ATOM 245 O CYS A 17 -1.406 -4.456 -2.944 1.00 0.00 O ATOM 246 CB CYS A 17 -1.177 -1.964 -4.501 1.00 0.00 C ATOM 247 SG CYS A 17 -2.275 -0.747 -3.770 1.00 0.00 S ATOM 0 H CYS A 17 0.831 -3.750 -4.716 1.00 0.00 H new ATOM 0 HA CYS A 17 0.045 -1.539 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.648 -1.535 -5.352 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.748 -2.814 -4.876 1.00 0.00 H new ATOM 252 N ASN A 18 -0.359 -3.447 -1.191 1.00 0.00 N ATOM 253 CA ASN A 18 -0.436 -4.572 -0.213 1.00 0.00 C ATOM 254 C ASN A 18 0.673 -5.616 -0.560 1.00 0.00 C ATOM 255 O ASN A 18 1.790 -5.525 -0.042 1.00 0.00 O ATOM 256 CB ASN A 18 -1.885 -5.114 0.016 1.00 0.00 C ATOM 257 CG ASN A 18 -2.037 -6.053 1.230 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.626 -5.743 2.347 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.647 -7.212 1.044 1.00 0.00 N ATOM 0 H ASN A 18 0.015 -2.591 -0.782 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.209 -4.213 0.791 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.559 -4.267 0.142 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.205 -5.646 -0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.778 -7.851 1.828 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.987 -7.466 0.117 1.00 0.00 H new ATOM 266 N LYS A 19 0.368 -6.552 -1.475 1.00 0.00 N ATOM 267 CA LYS A 19 1.388 -7.392 -2.167 1.00 0.00 C ATOM 268 C LYS A 19 0.967 -7.689 -3.648 1.00 0.00 C ATOM 269 O LYS A 19 0.973 -8.845 -4.084 1.00 0.00 O ATOM 270 CB LYS A 19 1.709 -8.655 -1.308 1.00 0.00 C ATOM 271 CG LYS A 19 0.534 -9.626 -1.007 1.00 0.00 C ATOM 272 CD LYS A 19 0.852 -10.737 0.015 1.00 0.00 C ATOM 273 CE LYS A 19 0.957 -10.244 1.472 1.00 0.00 C ATOM 274 NZ LYS A 19 1.195 -11.361 2.403 1.00 0.00 N ATOM 0 H LYS A 19 -0.589 -6.755 -1.763 1.00 0.00 H new ATOM 0 HA LYS A 19 2.327 -6.845 -2.255 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.492 -9.219 -1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.123 -8.320 -0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.312 -9.046 -0.639 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.219 -10.091 -1.941 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.077 -11.501 -0.043 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.792 -11.214 -0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.768 -9.520 1.555 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.039 -9.727 1.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.261 -10.995 3.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.409 -12.039 2.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.084 -11.839 2.152 1.00 0.00 H new ATOM 288 N ASP A 20 0.622 -6.639 -4.429 1.00 0.00 N ATOM 289 CA ASP A 20 0.032 -6.790 -5.787 1.00 0.00 C ATOM 290 C ASP A 20 0.660 -5.718 -6.714 1.00 0.00 C ATOM 291 O ASP A 20 0.491 -4.517 -6.482 1.00 0.00 O ATOM 292 CB ASP A 20 -1.513 -6.607 -5.742 1.00 0.00 C ATOM 293 CG ASP A 20 -2.285 -7.690 -4.973 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.571 -8.761 -5.553 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.599 -7.473 -3.781 1.00 0.00 O ATOM 0 H ASP A 20 0.742 -5.668 -4.141 1.00 0.00 H new ATOM 0 HA ASP A 20 0.242 -7.791 -6.164 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.734 -5.639 -5.292 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.888 -6.576 -6.765 1.00 0.00 H new ATOM 300 N GLU A 21 1.349 -6.142 -7.793 1.00 0.00 N ATOM 301 CA GLU A 21 2.032 -5.216 -8.738 1.00 0.00 C ATOM 302 C GLU A 21 1.042 -4.266 -9.485 1.00 0.00 C ATOM 303 O GLU A 21 0.056 -4.713 -10.082 1.00 0.00 O ATOM 304 CB GLU A 21 2.935 -6.018 -9.712 1.00 0.00 C ATOM 305 CG GLU A 21 2.283 -7.075 -10.632 1.00 0.00 C ATOM 306 CD GLU A 21 3.299 -7.734 -11.568 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.552 -7.189 -12.666 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.854 -8.796 -11.209 1.00 0.00 O ATOM 0 H GLU A 21 1.451 -7.127 -8.038 1.00 0.00 H new ATOM 0 HA GLU A 21 2.668 -4.554 -8.150 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.453 -5.300 -10.349 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.696 -6.523 -9.117 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.805 -7.841 -10.021 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.498 -6.604 -11.224 1.00 0.00 H new ATOM 315 N CYS A 22 1.294 -2.952 -9.362 1.00 0.00 N ATOM 316 CA CYS A 22 0.285 -1.901 -9.640 1.00 0.00 C ATOM 317 C CYS A 22 0.969 -0.654 -10.281 1.00 0.00 C ATOM 318 O CYS A 22 1.860 -0.092 -9.631 1.00 0.00 O ATOM 319 CB CYS A 22 -0.410 -1.506 -8.321 1.00 0.00 C ATOM 320 SG CYS A 22 -1.813 -0.444 -8.678 1.00 0.00 S ATOM 0 H CYS A 22 2.198 -2.583 -9.068 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.456 -2.286 -10.341 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.742 -2.399 -7.791 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.293 -0.990 -7.667 1.00 0.00 H new ATOM 325 N PRO A 23 0.582 -0.144 -11.490 1.00 0.00 N ATOM 326 CA PRO A 23 1.176 1.090 -12.078 1.00 0.00 C ATOM 327 C PRO A 23 1.009 2.417 -11.247 1.00 0.00 C ATOM 328 O PRO A 23 0.127 2.461 -10.382 1.00 0.00 O ATOM 329 CB PRO A 23 0.472 1.193 -13.448 1.00 0.00 C ATOM 330 CG PRO A 23 -0.006 -0.218 -13.778 1.00 0.00 C ATOM 331 CD PRO A 23 -0.337 -0.831 -12.420 1.00 0.00 C ATOM 0 HA PRO A 23 2.261 0.998 -12.117 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.365 1.889 -13.406 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.156 1.563 -14.212 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.879 -0.200 -14.430 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.766 -0.789 -14.295 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.379 -0.664 -12.149 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.176 -1.909 -12.418 1.00 0.00 H new ATOM 339 N PRO A 24 1.798 3.510 -11.488 1.00 0.00 N ATOM 340 CA PRO A 24 1.695 4.798 -10.743 1.00 0.00 C ATOM 341 C PRO A 24 0.291 5.444 -10.571 1.00 0.00 C ATOM 342 O PRO A 24 -0.501 5.490 -11.519 1.00 0.00 O ATOM 343 CB PRO A 24 2.595 5.726 -11.586 1.00 0.00 C ATOM 344 CG PRO A 24 3.655 4.819 -12.194 1.00 0.00 C ATOM 345 CD PRO A 24 2.938 3.493 -12.429 1.00 0.00 C ATOM 0 HA PRO A 24 1.974 4.628 -9.703 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.020 6.233 -12.361 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.049 6.501 -10.968 1.00 0.00 H new ATOM 0 HG2 PRO A 24 4.042 5.231 -13.126 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.505 4.697 -11.522 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.598 3.404 -13.461 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.598 2.647 -12.237 1.00 0.00 H new ATOM 353 N GLY A 25 0.011 5.931 -9.349 1.00 0.00 N ATOM 354 CA GLY A 25 -1.283 6.580 -9.024 1.00 0.00 C ATOM 355 C GLY A 25 -2.437 5.661 -8.556 1.00 0.00 C ATOM 356 O GLY A 25 -3.141 6.008 -7.603 1.00 0.00 O ATOM 0 H GLY A 25 0.662 5.890 -8.565 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.103 7.320 -8.244 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.620 7.123 -9.907 1.00 0.00 H new ATOM 360 N GLN A 26 -2.634 4.512 -9.232 1.00 0.00 N ATOM 361 CA GLN A 26 -3.710 3.527 -8.924 1.00 0.00 C ATOM 362 C GLN A 26 -3.723 2.900 -7.494 1.00 0.00 C ATOM 363 O GLN A 26 -4.800 2.459 -7.084 1.00 0.00 O ATOM 364 CB GLN A 26 -3.642 2.376 -9.970 1.00 0.00 C ATOM 365 CG GLN A 26 -4.040 2.746 -11.420 1.00 0.00 C ATOM 366 CD GLN A 26 -3.744 1.655 -12.466 1.00 0.00 C ATOM 367 OE1 GLN A 26 -2.934 1.847 -13.371 1.00 0.00 O ATOM 368 NE2 GLN A 26 -4.393 0.502 -12.400 1.00 0.00 N ATOM 0 H GLN A 26 -2.048 4.231 -10.018 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.630 4.110 -8.969 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.625 1.985 -9.983 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.290 1.567 -9.632 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.106 2.973 -11.443 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.514 3.657 -11.706 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.066 0.338 -11.651 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.220 -0.221 -13.098 1.00 0.00 H new ATOM 377 N CYS A 27 -2.601 2.837 -6.737 1.00 0.00 N ATOM 378 CA CYS A 27 -2.593 2.207 -5.390 1.00 0.00 C ATOM 379 C CYS A 27 -3.311 3.086 -4.323 1.00 0.00 C ATOM 380 O CYS A 27 -2.834 4.165 -3.949 1.00 0.00 O ATOM 381 CB CYS A 27 -1.149 1.880 -4.968 1.00 0.00 C ATOM 382 SG CYS A 27 -1.196 0.906 -3.452 1.00 0.00 S ATOM 0 H CYS A 27 -1.698 3.210 -7.030 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.158 1.277 -5.454 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.641 1.326 -5.757 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.584 2.799 -4.809 1.00 0.00 H new ATOM 387 N ARG A 28 -4.475 2.591 -3.867 1.00 0.00 N ATOM 388 CA ARG A 28 -5.372 3.300 -2.916 1.00 0.00 C ATOM 389 C ARG A 28 -5.332 2.615 -1.523 1.00 0.00 C ATOM 390 O ARG A 28 -5.142 1.400 -1.419 1.00 0.00 O ATOM 391 CB ARG A 28 -6.825 3.283 -3.467 1.00 0.00 C ATOM 392 CG ARG A 28 -7.086 3.961 -4.830 1.00 0.00 C ATOM 393 CD ARG A 28 -6.623 5.426 -4.939 1.00 0.00 C ATOM 394 NE ARG A 28 -6.855 5.922 -6.312 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.317 7.045 -6.822 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.546 7.881 -6.129 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.568 7.337 -8.085 1.00 0.00 N ATOM 0 H ARG A 28 -4.830 1.677 -4.147 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.033 4.330 -2.808 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.142 2.243 -3.544 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.469 3.759 -2.727 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.587 3.381 -5.606 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.155 3.919 -5.039 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.166 6.043 -4.223 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.565 5.503 -4.688 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.467 5.374 -6.916 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.332 7.686 -5.151 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.169 8.717 -6.576 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.155 6.718 -8.645 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.175 8.181 -8.501 1.00 0.00 H new ATOM 411 N PHE A 29 -5.502 3.415 -0.453 1.00 0.00 N ATOM 412 CA PHE A 29 -5.231 2.967 0.942 1.00 0.00 C ATOM 413 C PHE A 29 -6.521 3.191 1.799 1.00 0.00 C ATOM 414 O PHE A 29 -6.656 4.274 2.382 1.00 0.00 O ATOM 415 CB PHE A 29 -3.976 3.714 1.500 1.00 0.00 C ATOM 416 CG PHE A 29 -2.623 3.219 0.945 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.223 3.552 -0.355 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.807 2.381 1.714 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.066 3.006 -0.898 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.637 1.849 1.175 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.280 2.150 -0.135 1.00 0.00 C ATOM 0 H PHE A 29 -5.827 4.380 -0.520 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.996 1.903 0.979 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.076 4.777 1.279 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.965 3.614 2.585 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.818 4.238 -0.940 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.086 2.145 2.731 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.778 3.246 -1.911 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.009 1.205 1.773 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.612 1.717 -0.562 1.00 0.00 H new ATOM 431 N PRO A 30 -7.481 2.221 1.929 1.00 0.00 N ATOM 432 CA PRO A 30 -8.709 2.399 2.748 1.00 0.00 C ATOM 433 C PRO A 30 -8.487 2.141 4.273 1.00 0.00 C ATOM 434 O PRO A 30 -7.586 1.402 4.689 1.00 0.00 O ATOM 435 CB PRO A 30 -9.683 1.407 2.087 1.00 0.00 C ATOM 436 CG PRO A 30 -8.806 0.287 1.530 1.00 0.00 C ATOM 437 CD PRO A 30 -7.489 0.964 1.153 1.00 0.00 C ATOM 0 HA PRO A 30 -9.079 3.424 2.753 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.401 1.021 2.810 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.256 1.888 1.294 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.649 -0.496 2.271 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.270 -0.183 0.663 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.634 0.337 1.406 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.436 1.159 0.082 1.00 0.00 H new ATOM 445 N ARG A 31 -9.337 2.783 5.089 1.00 0.00 N ATOM 446 CA ARG A 31 -9.153 2.879 6.563 1.00 0.00 C ATOM 447 C ARG A 31 -9.639 1.612 7.344 1.00 0.00 C ATOM 448 O ARG A 31 -10.242 0.685 6.787 1.00 0.00 O ATOM 449 CB ARG A 31 -9.886 4.175 7.034 1.00 0.00 C ATOM 450 CG ARG A 31 -9.234 5.508 6.584 1.00 0.00 C ATOM 451 CD ARG A 31 -9.991 6.782 7.021 1.00 0.00 C ATOM 452 NE ARG A 31 -11.313 6.960 6.362 1.00 0.00 N ATOM 453 CZ ARG A 31 -11.505 7.520 5.149 1.00 0.00 C ATOM 454 NH1 ARG A 31 -10.525 7.993 4.382 1.00 0.00 N ATOM 455 NH2 ARG A 31 -12.741 7.600 4.693 1.00 0.00 N ATOM 0 H ARG A 31 -10.177 3.255 4.754 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.087 2.931 6.787 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.911 4.148 6.663 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.941 4.166 8.123 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.220 5.552 6.981 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.152 5.507 5.497 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.137 6.753 8.101 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.370 7.652 6.807 1.00 0.00 H new ATOM 0 HE ARG A 31 -12.138 6.634 6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.558 7.944 4.702 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.741 8.404 3.474 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.515 7.244 5.254 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.922 8.017 3.780 1.00 0.00 H new ATOM 469 N GLY A 32 -9.340 1.586 8.660 1.00 0.00 N ATOM 470 CA GLY A 32 -9.892 0.582 9.597 1.00 0.00 C ATOM 471 C GLY A 32 -9.181 -0.780 9.518 1.00 0.00 C ATOM 472 O GLY A 32 -8.001 -0.888 9.864 1.00 0.00 O ATOM 0 H GLY A 32 -8.712 2.257 9.102 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.816 0.965 10.615 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.952 0.443 9.387 1.00 0.00 H new ATOM 476 N ASP A 33 -9.917 -1.794 9.035 1.00 0.00 N ATOM 477 CA ASP A 33 -9.325 -3.098 8.637 1.00 0.00 C ATOM 478 C ASP A 33 -9.730 -3.385 7.158 1.00 0.00 C ATOM 479 O ASP A 33 -10.542 -4.271 6.875 1.00 0.00 O ATOM 480 CB ASP A 33 -9.759 -4.180 9.667 1.00 0.00 C ATOM 481 CG ASP A 33 -9.042 -5.529 9.511 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.896 -5.665 9.995 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.621 -6.456 8.903 1.00 0.00 O ATOM 0 H ASP A 33 -10.928 -1.743 8.907 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.235 -3.095 8.658 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.578 -3.800 10.673 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.833 -4.341 9.576 1.00 0.00 H new ATOM 488 N ALA A 34 -9.124 -2.627 6.220 1.00 0.00 N ATOM 489 CA ALA A 34 -9.285 -2.840 4.764 1.00 0.00 C ATOM 490 C ALA A 34 -7.900 -2.657 4.095 1.00 0.00 C ATOM 491 O ALA A 34 -7.215 -1.643 4.280 1.00 0.00 O ATOM 492 CB ALA A 34 -10.319 -1.859 4.188 1.00 0.00 C ATOM 0 H ALA A 34 -8.507 -1.848 6.451 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.654 -3.846 4.566 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.425 -2.029 3.117 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.281 -2.015 4.677 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.986 -0.836 4.361 1.00 0.00 H new ATOM 498 N ASP A 35 -7.504 -3.673 3.314 1.00 0.00 N ATOM 499 CA ASP A 35 -6.135 -3.768 2.735 1.00 0.00 C ATOM 500 C ASP A 35 -5.957 -2.879 1.452 1.00 0.00 C ATOM 501 O ASP A 35 -6.918 -2.762 0.681 1.00 0.00 O ATOM 502 CB ASP A 35 -5.783 -5.239 2.384 1.00 0.00 C ATOM 503 CG ASP A 35 -5.591 -6.171 3.590 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.458 -6.254 4.114 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.572 -6.819 4.017 1.00 0.00 O ATOM 0 H ASP A 35 -8.111 -4.452 3.061 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.456 -3.395 3.502 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.574 -5.645 1.754 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.869 -5.245 1.791 1.00 0.00 H new ATOM 510 N PRO A 36 -4.757 -2.289 1.149 1.00 0.00 N ATOM 511 CA PRO A 36 -4.527 -1.484 -0.081 1.00 0.00 C ATOM 512 C PRO A 36 -4.768 -2.218 -1.432 1.00 0.00 C ATOM 513 O PRO A 36 -4.272 -3.329 -1.645 1.00 0.00 O ATOM 514 CB PRO A 36 -3.065 -1.020 0.059 1.00 0.00 C ATOM 515 CG PRO A 36 -2.778 -1.057 1.557 1.00 0.00 C ATOM 516 CD PRO A 36 -3.619 -2.213 2.089 1.00 0.00 C ATOM 0 HA PRO A 36 -5.255 -0.675 -0.137 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.389 -1.677 -0.488 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.930 -0.016 -0.344 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.718 -1.217 1.752 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -3.052 -0.116 2.035 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.052 -3.144 2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.955 -2.026 3.109 1.00 0.00 H new ATOM 524 N TYR A 37 -5.557 -1.580 -2.313 1.00 0.00 N ATOM 525 CA TYR A 37 -6.030 -2.191 -3.586 1.00 0.00 C ATOM 526 C TYR A 37 -5.511 -1.390 -4.812 1.00 0.00 C ATOM 527 O TYR A 37 -5.473 -0.155 -4.807 1.00 0.00 O ATOM 528 CB TYR A 37 -7.584 -2.326 -3.588 1.00 0.00 C ATOM 529 CG TYR A 37 -8.427 -1.038 -3.474 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.781 -0.313 -4.617 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.813 -0.567 -2.216 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.505 0.871 -4.500 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.535 0.616 -2.098 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.884 1.334 -3.240 1.00 0.00 C ATOM 535 OH TYR A 37 -10.567 2.517 -3.122 1.00 0.00 O ATOM 0 H TYR A 37 -5.890 -0.626 -2.171 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.617 -3.197 -3.663 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.873 -2.833 -4.509 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.863 -2.981 -2.762 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.492 -0.673 -5.593 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.549 -1.125 -1.330 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.773 1.430 -5.384 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.825 0.978 -1.122 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.755 2.693 -2.177 1.00 0.00 H new ATOM 545 N CYS A 38 -5.187 -2.121 -5.893 1.00 0.00 N ATOM 546 CA CYS A 38 -4.858 -1.515 -7.206 1.00 0.00 C ATOM 547 C CYS A 38 -6.165 -1.205 -7.987 1.00 0.00 C ATOM 548 O CYS A 38 -7.000 -2.090 -8.207 1.00 0.00 O ATOM 549 CB CYS A 38 -3.948 -2.482 -7.983 1.00 0.00 C ATOM 550 SG CYS A 38 -3.247 -1.623 -9.397 1.00 0.00 S ATOM 0 H CYS A 38 -5.144 -3.140 -5.888 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.328 -0.573 -7.068 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.153 -2.852 -7.336 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.518 -3.350 -8.315 1.00 0.00 H new ATOM 555 N GLU A 39 -6.338 0.070 -8.375 1.00 0.00 N ATOM 556 CA GLU A 39 -7.613 0.585 -8.932 1.00 0.00 C ATOM 557 C GLU A 39 -7.673 0.323 -10.458 1.00 0.00 C ATOM 558 O GLU A 39 -7.238 1.180 -11.261 1.00 0.00 O ATOM 559 CB GLU A 39 -7.732 2.082 -8.534 1.00 0.00 C ATOM 560 CG GLU A 39 -9.114 2.707 -8.812 1.00 0.00 C ATOM 561 CD GLU A 39 -9.188 4.177 -8.396 1.00 0.00 C ATOM 562 OE1 GLU A 39 -8.776 5.051 -9.190 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.657 4.466 -7.273 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.166 -0.756 -10.855 1.00 0.00 O ATOM 0 H GLU A 39 -5.604 0.775 -8.314 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.478 0.065 -8.521 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.509 2.182 -7.472 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.975 2.650 -9.074 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.340 2.622 -9.875 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.878 2.143 -8.277 1.00 0.00 H new