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= 0.238 X(o=0.24,f=-0.013) 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=-0.11) USER MOD Single : A 19 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.567) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0.038) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 10.094 -4.160 -7.774 1.00 0.00 N ATOM 52 CA LEU A 4 9.152 -3.052 -7.495 1.00 0.00 C ATOM 53 C LEU A 4 9.205 -2.621 -5.993 1.00 0.00 C ATOM 54 O LEU A 4 9.057 -3.498 -5.133 1.00 0.00 O ATOM 55 CB LEU A 4 7.713 -3.496 -7.869 1.00 0.00 C ATOM 56 CG LEU A 4 7.428 -3.859 -9.355 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.949 -4.247 -9.502 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.763 -2.738 -10.359 1.00 0.00 C ATOM 0 HA LEU A 4 9.444 -2.192 -8.097 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.461 -4.363 -7.258 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.031 -2.695 -7.583 1.00 0.00 H new ATOM 0 HG LEU A 4 8.089 -4.691 -9.599 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.741 -4.503 -10.541 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.733 -5.106 -8.867 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.321 -3.408 -9.203 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.534 -3.075 -11.370 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.169 -1.854 -10.128 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.823 -2.492 -10.289 1.00 0.00 H new ATOM 70 N PRO A 5 9.326 -1.308 -5.625 1.00 0.00 N ATOM 71 CA PRO A 5 9.113 -0.819 -4.231 1.00 0.00 C ATOM 72 C PRO A 5 7.736 -1.166 -3.583 1.00 0.00 C ATOM 73 O PRO A 5 6.863 -1.744 -4.229 1.00 0.00 O ATOM 74 CB PRO A 5 9.293 0.709 -4.398 1.00 0.00 C ATOM 75 CG PRO A 5 10.187 0.892 -5.620 1.00 0.00 C ATOM 76 CD PRO A 5 9.745 -0.234 -6.549 1.00 0.00 C ATOM 0 HA PRO A 5 9.802 -1.302 -3.538 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.332 1.203 -4.540 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.749 1.148 -3.511 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.046 1.871 -6.079 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.243 0.810 -5.362 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.926 0.079 -7.196 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.558 -0.559 -7.198 1.00 0.00 H new ATOM 84 N GLN A 6 7.547 -0.792 -2.308 1.00 0.00 N ATOM 85 CA GLN A 6 6.228 -0.848 -1.629 1.00 0.00 C ATOM 86 C GLN A 6 5.529 0.537 -1.759 1.00 0.00 C ATOM 87 O GLN A 6 6.133 1.593 -1.533 1.00 0.00 O ATOM 88 CB GLN A 6 6.443 -1.275 -0.152 1.00 0.00 C ATOM 89 CG GLN A 6 5.174 -1.682 0.632 1.00 0.00 C ATOM 90 CD GLN A 6 4.472 -2.966 0.148 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.097 -3.982 -0.157 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.152 -2.957 0.090 1.00 0.00 N ATOM 0 H GLN A 6 8.298 -0.442 -1.713 1.00 0.00 H new ATOM 0 HA GLN A 6 5.574 -1.586 -2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.140 -2.113 -0.136 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.923 -0.451 0.376 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.443 -1.810 1.681 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.460 -0.860 0.584 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.636 -2.114 0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.649 -3.793 -0.208 1.00 0.00 H new ATOM 101 N CYS A 7 4.234 0.500 -2.113 1.00 0.00 N ATOM 102 CA CYS A 7 3.403 1.717 -2.317 1.00 0.00 C ATOM 103 C CYS A 7 3.148 2.495 -0.992 1.00 0.00 C ATOM 104 O CYS A 7 2.978 1.901 0.079 1.00 0.00 O ATOM 105 CB CYS A 7 2.038 1.331 -2.930 1.00 0.00 C ATOM 106 SG CYS A 7 2.136 0.679 -4.610 1.00 0.00 S ATOM 0 H CYS A 7 3.726 -0.371 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 7 3.961 2.366 -2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.563 0.586 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.392 2.209 -2.931 1.00 0.00 H new ATOM 111 N GLN A 8 3.106 3.833 -1.104 1.00 0.00 N ATOM 112 CA GLN A 8 2.881 4.751 0.048 1.00 0.00 C ATOM 113 C GLN A 8 1.489 5.446 -0.047 1.00 0.00 C ATOM 114 O GLN A 8 0.692 5.305 0.886 1.00 0.00 O ATOM 115 CB GLN A 8 4.050 5.773 0.180 1.00 0.00 C ATOM 116 CG GLN A 8 5.480 5.201 0.368 1.00 0.00 C ATOM 117 CD GLN A 8 5.682 4.282 1.588 1.00 0.00 C ATOM 118 OE1 GLN A 8 5.558 3.061 1.496 1.00 0.00 O ATOM 119 NE2 GLN A 8 6.000 4.836 2.746 1.00 0.00 N ATOM 0 H GLN A 8 3.226 4.319 -1.993 1.00 0.00 H new ATOM 0 HA GLN A 8 2.871 4.158 0.963 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.052 6.399 -0.712 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.834 6.425 1.027 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.749 4.645 -0.530 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.177 6.035 0.447 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.101 5.849 2.816 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.144 4.251 3.569 1.00 0.00 H new ATOM 128 N GLY A 9 1.191 6.182 -1.138 1.00 0.00 N ATOM 129 CA GLY A 9 -0.124 6.830 -1.325 1.00 0.00 C ATOM 130 C GLY A 9 -0.096 7.756 -2.544 1.00 0.00 C ATOM 131 O GLY A 9 0.421 8.875 -2.465 1.00 0.00 O ATOM 0 H GLY A 9 1.845 6.343 -1.904 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.895 6.071 -1.455 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.385 7.400 -0.434 1.00 0.00 H new ATOM 135 N ASP A 10 -0.645 7.257 -3.667 1.00 0.00 N ATOM 136 CA ASP A 10 -0.614 7.923 -5.004 1.00 0.00 C ATOM 137 C ASP A 10 0.858 8.143 -5.488 1.00 0.00 C ATOM 138 O ASP A 10 1.445 9.211 -5.284 1.00 0.00 O ATOM 139 CB ASP A 10 -1.508 9.200 -5.024 1.00 0.00 C ATOM 140 CG ASP A 10 -1.838 9.716 -6.431 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.039 10.497 -6.994 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.897 9.339 -6.980 1.00 0.00 O ATOM 0 H ASP A 10 -1.135 6.362 -3.682 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.061 7.259 -5.744 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.440 8.986 -4.500 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.004 9.991 -4.468 1.00 0.00 H new ATOM 147 N ASP A 11 1.457 7.087 -6.064 1.00 0.00 N ATOM 148 CA ASP A 11 2.934 6.961 -6.182 1.00 0.00 C ATOM 149 C ASP A 11 3.507 7.582 -7.489 1.00 0.00 C ATOM 150 O ASP A 11 2.810 7.772 -8.489 1.00 0.00 O ATOM 151 CB ASP A 11 3.285 5.448 -6.072 1.00 0.00 C ATOM 152 CG ASP A 11 3.174 4.883 -4.648 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.064 4.469 -4.245 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.196 4.864 -3.926 1.00 0.00 O ATOM 0 H ASP A 11 0.944 6.299 -6.460 1.00 0.00 H new ATOM 0 HA ASP A 11 3.400 7.530 -5.378 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.623 4.883 -6.729 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.301 5.294 -6.435 1.00 0.00 H new ATOM 159 N GLN A 12 4.822 7.867 -7.448 1.00 0.00 N ATOM 160 CA GLN A 12 5.615 8.281 -8.643 1.00 0.00 C ATOM 161 C GLN A 12 6.058 7.086 -9.550 1.00 0.00 C ATOM 162 O GLN A 12 6.002 7.230 -10.775 1.00 0.00 O ATOM 163 CB GLN A 12 6.860 9.104 -8.204 1.00 0.00 C ATOM 164 CG GLN A 12 6.545 10.485 -7.579 1.00 0.00 C ATOM 165 CD GLN A 12 7.806 11.241 -7.132 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.335 11.017 -6.044 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.317 12.150 -7.948 1.00 0.00 N ATOM 0 H GLN A 12 5.373 7.820 -6.591 1.00 0.00 H new ATOM 0 HA GLN A 12 4.950 8.897 -9.248 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.429 8.517 -7.483 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.503 9.253 -9.072 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.002 11.091 -8.304 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.886 10.348 -6.721 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.875 12.332 -8.849 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.153 12.668 -7.676 1.00 0.00 H new ATOM 176 N GLU A 13 6.493 5.940 -8.977 1.00 0.00 N ATOM 177 CA GLU A 13 6.888 4.723 -9.745 1.00 0.00 C ATOM 178 C GLU A 13 5.839 3.577 -9.546 1.00 0.00 C ATOM 179 O GLU A 13 4.941 3.637 -8.696 1.00 0.00 O ATOM 180 CB GLU A 13 8.315 4.267 -9.304 1.00 0.00 C ATOM 181 CG GLU A 13 9.512 5.156 -9.721 1.00 0.00 C ATOM 182 CD GLU A 13 9.696 6.456 -8.927 1.00 0.00 C ATOM 183 OE1 GLU A 13 9.929 6.392 -7.699 1.00 0.00 O ATOM 184 OE2 GLU A 13 9.611 7.548 -9.531 1.00 0.00 O ATOM 0 H GLU A 13 6.582 5.827 -7.967 1.00 0.00 H new ATOM 0 HA GLU A 13 6.912 4.962 -10.808 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.320 4.184 -8.217 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.486 3.266 -9.701 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.425 4.567 -9.631 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.400 5.411 -10.775 1.00 0.00 H new ATOM 191 N LYS A 14 5.991 2.501 -10.347 1.00 0.00 N ATOM 192 CA LYS A 14 5.193 1.250 -10.207 1.00 0.00 C ATOM 193 C LYS A 14 5.641 0.472 -8.928 1.00 0.00 C ATOM 194 O LYS A 14 6.840 0.281 -8.696 1.00 0.00 O ATOM 195 CB LYS A 14 5.365 0.407 -11.503 1.00 0.00 C ATOM 196 CG LYS A 14 4.402 -0.796 -11.609 1.00 0.00 C ATOM 197 CD LYS A 14 4.612 -1.657 -12.867 1.00 0.00 C ATOM 198 CE LYS A 14 3.631 -2.844 -12.919 1.00 0.00 C ATOM 199 NZ LYS A 14 3.834 -3.665 -14.124 1.00 0.00 N ATOM 0 H LYS A 14 6.667 2.468 -11.110 1.00 0.00 H new ATOM 0 HA LYS A 14 4.134 1.478 -10.084 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.215 1.055 -12.367 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.391 0.042 -11.552 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.524 -1.424 -10.727 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.376 -0.429 -11.600 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.483 -1.039 -13.756 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.636 -2.031 -12.885 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.761 -3.463 -12.031 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.607 -2.471 -12.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.156 -4.454 -14.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.686 -3.081 -14.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.804 -4.041 -14.128 1.00 0.00 H new ATOM 213 N CYS A 15 4.668 0.077 -8.087 1.00 0.00 N ATOM 214 CA CYS A 15 4.938 -0.428 -6.716 1.00 0.00 C ATOM 215 C CYS A 15 3.874 -1.478 -6.269 1.00 0.00 C ATOM 216 O CYS A 15 2.806 -1.647 -6.867 1.00 0.00 O ATOM 217 CB CYS A 15 5.000 0.788 -5.751 1.00 0.00 C ATOM 218 SG CYS A 15 3.439 1.689 -5.737 1.00 0.00 S ATOM 0 H CYS A 15 3.678 0.096 -8.330 1.00 0.00 H new ATOM 0 HA CYS A 15 5.895 -0.950 -6.698 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.234 0.444 -4.743 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.806 1.456 -6.055 1.00 0.00 H new ATOM 223 N LEU A 16 4.191 -2.168 -5.160 1.00 0.00 N ATOM 224 CA LEU A 16 3.336 -3.218 -4.549 1.00 0.00 C ATOM 225 C LEU A 16 2.199 -2.581 -3.703 1.00 0.00 C ATOM 226 O LEU A 16 2.458 -1.894 -2.712 1.00 0.00 O ATOM 227 CB LEU A 16 4.209 -4.112 -3.619 1.00 0.00 C ATOM 228 CG LEU A 16 5.276 -5.020 -4.287 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.277 -5.526 -3.229 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.636 -6.200 -5.044 1.00 0.00 C ATOM 0 H LEU A 16 5.061 -2.015 -4.650 1.00 0.00 H new ATOM 0 HA LEU A 16 2.893 -3.812 -5.348 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.719 -3.460 -2.910 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.540 -4.750 -3.042 1.00 0.00 H new ATOM 0 HG LEU A 16 5.810 -4.420 -5.024 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.022 -6.162 -3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.773 -4.676 -2.761 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.745 -6.099 -2.469 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.418 -6.810 -5.496 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.059 -6.809 -4.348 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.978 -5.818 -5.824 1.00 0.00 H new ATOM 242 N CYS A 17 0.943 -2.843 -4.093 1.00 0.00 N ATOM 243 CA CYS A 17 -0.258 -2.363 -3.366 1.00 0.00 C ATOM 244 C CYS A 17 -0.745 -3.510 -2.442 1.00 0.00 C ATOM 245 O CYS A 17 -1.456 -4.416 -2.887 1.00 0.00 O ATOM 246 CB CYS A 17 -1.309 -1.914 -4.406 1.00 0.00 C ATOM 247 SG CYS A 17 -2.389 -0.687 -3.670 1.00 0.00 S ATOM 0 H CYS A 17 0.723 -3.394 -4.922 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.052 -1.500 -2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.814 -1.499 -5.284 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.891 -2.771 -4.744 1.00 0.00 H new ATOM 252 N ASN A 18 -0.264 -3.498 -1.177 1.00 0.00 N ATOM 253 CA ASN A 18 -0.318 -4.655 -0.231 1.00 0.00 C ATOM 254 C ASN A 18 0.702 -5.748 -0.683 1.00 0.00 C ATOM 255 O ASN A 18 1.839 -5.768 -0.203 1.00 0.00 O ATOM 256 CB ASN A 18 -1.770 -5.132 0.092 1.00 0.00 C ATOM 257 CG ASN A 18 -1.883 -6.120 1.269 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.360 -5.896 2.360 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.579 -7.228 1.079 1.00 0.00 N ATOM 0 H ASN A 18 0.181 -2.675 -0.771 1.00 0.00 H new ATOM 0 HA ASN A 18 0.014 -4.335 0.757 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.384 -4.258 0.311 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.189 -5.601 -0.798 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.684 -7.901 1.838 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.011 -7.410 0.173 1.00 0.00 H new ATOM 266 N LYS A 19 0.301 -6.611 -1.629 1.00 0.00 N ATOM 267 CA LYS A 19 1.239 -7.473 -2.406 1.00 0.00 C ATOM 268 C LYS A 19 0.766 -7.648 -3.890 1.00 0.00 C ATOM 269 O LYS A 19 0.701 -8.770 -4.404 1.00 0.00 O ATOM 270 CB LYS A 19 1.495 -8.810 -1.643 1.00 0.00 C ATOM 271 CG LYS A 19 0.269 -9.723 -1.377 1.00 0.00 C ATOM 272 CD LYS A 19 0.526 -10.933 -0.451 1.00 0.00 C ATOM 273 CE LYS A 19 1.334 -12.105 -1.048 1.00 0.00 C ATOM 274 NZ LYS A 19 2.790 -11.872 -1.071 1.00 0.00 N ATOM 0 H LYS A 19 -0.678 -6.740 -1.885 1.00 0.00 H new ATOM 0 HA LYS A 19 2.207 -6.979 -2.485 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.228 -9.386 -2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.951 -8.569 -0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.525 -9.117 -0.941 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.101 -10.092 -2.334 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.049 -10.577 0.437 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.438 -11.319 -0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.129 -13.007 -0.471 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.989 -12.291 -2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.288 -12.785 -1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.045 -11.356 -1.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.065 -11.310 -0.240 1.00 0.00 H new ATOM 288 N ASP A 20 0.463 -6.531 -4.590 1.00 0.00 N ATOM 289 CA ASP A 20 -0.147 -6.559 -5.947 1.00 0.00 C ATOM 290 C ASP A 20 0.568 -5.495 -6.819 1.00 0.00 C ATOM 291 O ASP A 20 0.480 -4.298 -6.536 1.00 0.00 O ATOM 292 CB ASP A 20 -1.669 -6.246 -5.877 1.00 0.00 C ATOM 293 CG ASP A 20 -2.527 -7.293 -5.149 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.917 -8.301 -5.777 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.804 -7.111 -3.942 1.00 0.00 O ATOM 0 H ASP A 20 0.631 -5.589 -4.237 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.029 -7.553 -6.379 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.802 -5.284 -5.381 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.047 -6.135 -6.894 1.00 0.00 H new ATOM 300 N GLU A 21 1.236 -5.917 -7.911 1.00 0.00 N ATOM 301 CA GLU A 21 1.956 -4.996 -8.834 1.00 0.00 C ATOM 302 C GLU A 21 0.991 -3.995 -9.545 1.00 0.00 C ATOM 303 O GLU A 21 0.055 -4.401 -10.241 1.00 0.00 O ATOM 304 CB GLU A 21 2.813 -5.827 -9.826 1.00 0.00 C ATOM 305 CG GLU A 21 2.097 -6.793 -10.802 1.00 0.00 C ATOM 306 CD GLU A 21 3.082 -7.532 -11.711 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.437 -6.992 -12.782 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.508 -8.653 -11.358 1.00 0.00 O ATOM 0 H GLU A 21 1.296 -6.898 -8.183 1.00 0.00 H new ATOM 0 HA GLU A 21 2.630 -4.367 -8.252 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.398 -5.127 -10.423 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.520 -6.414 -9.240 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.517 -7.519 -10.232 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.392 -6.231 -11.414 1.00 0.00 H new ATOM 315 N CYS A 22 1.190 -2.693 -9.270 1.00 0.00 N ATOM 316 CA CYS A 22 0.154 -1.653 -9.497 1.00 0.00 C ATOM 317 C CYS A 22 0.764 -0.373 -10.142 1.00 0.00 C ATOM 318 O CYS A 22 1.806 0.075 -9.647 1.00 0.00 O ATOM 319 CB CYS A 22 -0.513 -1.297 -8.156 1.00 0.00 C ATOM 320 SG CYS A 22 -2.058 -0.456 -8.499 1.00 0.00 S ATOM 0 H CYS A 22 2.063 -2.328 -8.888 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.589 -2.053 -10.188 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.694 -2.199 -7.571 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.143 -0.659 -7.564 1.00 0.00 H new ATOM 325 N PRO A 23 0.162 0.286 -11.181 1.00 0.00 N ATOM 326 CA PRO A 23 0.724 1.523 -11.792 1.00 0.00 C ATOM 327 C PRO A 23 0.882 2.763 -10.839 1.00 0.00 C ATOM 328 O PRO A 23 0.192 2.807 -9.813 1.00 0.00 O ATOM 329 CB PRO A 23 -0.271 1.828 -12.935 1.00 0.00 C ATOM 330 CG PRO A 23 -0.996 0.516 -13.221 1.00 0.00 C ATOM 331 CD PRO A 23 -1.073 -0.163 -11.858 1.00 0.00 C ATOM 0 HA PRO A 23 1.754 1.349 -12.102 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.975 2.607 -12.642 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.251 2.187 -13.822 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.988 0.690 -13.638 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.450 -0.094 -13.941 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.965 0.139 -11.309 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.108 -1.248 -11.951 1.00 0.00 H new ATOM 339 N PRO A 24 1.722 3.797 -11.144 1.00 0.00 N ATOM 340 CA PRO A 24 1.820 5.036 -10.324 1.00 0.00 C ATOM 341 C PRO A 24 0.513 5.884 -10.321 1.00 0.00 C ATOM 342 O PRO A 24 0.001 6.254 -11.383 1.00 0.00 O ATOM 343 CB PRO A 24 3.007 5.770 -10.973 1.00 0.00 C ATOM 344 CG PRO A 24 3.136 5.226 -12.394 1.00 0.00 C ATOM 345 CD PRO A 24 2.669 3.778 -12.278 1.00 0.00 C ATOM 0 HA PRO A 24 1.966 4.829 -9.264 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.837 6.847 -10.985 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.923 5.599 -10.408 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.520 5.789 -13.095 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.163 5.287 -12.753 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.187 3.440 -13.195 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.504 3.103 -12.089 1.00 0.00 H new ATOM 353 N GLY A 25 -0.030 6.130 -9.116 1.00 0.00 N ATOM 354 CA GLY A 25 -1.395 6.691 -8.957 1.00 0.00 C ATOM 355 C GLY A 25 -2.476 5.656 -8.566 1.00 0.00 C ATOM 356 O GLY A 25 -3.198 5.862 -7.587 1.00 0.00 O ATOM 0 H GLY A 25 0.451 5.951 -8.234 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.366 7.471 -8.197 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.689 7.168 -9.892 1.00 0.00 H new ATOM 360 N GLN A 26 -2.582 4.562 -9.344 1.00 0.00 N ATOM 361 CA GLN A 26 -3.612 3.493 -9.179 1.00 0.00 C ATOM 362 C GLN A 26 -3.669 2.704 -7.830 1.00 0.00 C ATOM 363 O GLN A 26 -4.707 2.087 -7.579 1.00 0.00 O ATOM 364 CB GLN A 26 -3.438 2.502 -10.376 1.00 0.00 C ATOM 365 CG GLN A 26 -3.821 3.030 -11.781 1.00 0.00 C ATOM 366 CD GLN A 26 -5.305 3.387 -11.970 1.00 0.00 C ATOM 367 OE1 GLN A 26 -5.766 4.456 -11.571 1.00 0.00 O ATOM 368 NE2 GLN A 26 -6.084 2.519 -12.591 1.00 0.00 N ATOM 0 H GLN A 26 -1.947 4.384 -10.122 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.566 4.020 -9.162 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.396 2.184 -10.405 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.037 1.614 -10.172 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.222 3.916 -11.993 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.549 2.276 -12.520 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.700 1.634 -12.921 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.070 2.734 -12.741 1.00 0.00 H new ATOM 377 N CYS A 27 -2.634 2.719 -6.958 1.00 0.00 N ATOM 378 CA CYS A 27 -2.695 2.057 -5.626 1.00 0.00 C ATOM 379 C CYS A 27 -3.543 2.880 -4.614 1.00 0.00 C ATOM 380 O CYS A 27 -3.221 4.030 -4.294 1.00 0.00 O ATOM 381 CB CYS A 27 -1.268 1.838 -5.096 1.00 0.00 C ATOM 382 SG CYS A 27 -1.324 0.993 -3.501 1.00 0.00 S ATOM 0 H CYS A 27 -1.745 3.181 -7.149 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.187 1.091 -5.743 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.693 1.248 -5.809 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.759 2.796 -4.991 1.00 0.00 H new ATOM 387 N ARG A 28 -4.636 2.257 -4.141 1.00 0.00 N ATOM 388 CA ARG A 28 -5.663 2.915 -3.291 1.00 0.00 C ATOM 389 C ARG A 28 -5.613 2.344 -1.848 1.00 0.00 C ATOM 390 O ARG A 28 -5.379 1.148 -1.644 1.00 0.00 O ATOM 391 CB ARG A 28 -7.067 2.686 -3.918 1.00 0.00 C ATOM 392 CG ARG A 28 -7.300 3.186 -5.363 1.00 0.00 C ATOM 393 CD ARG A 28 -6.976 4.673 -5.609 1.00 0.00 C ATOM 394 NE ARG A 28 -7.130 4.988 -7.045 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.686 6.116 -7.634 1.00 0.00 C ATOM 396 NH1 ARG A 28 -6.095 7.115 -6.980 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.846 6.241 -8.938 1.00 0.00 N ATOM 0 H ARG A 28 -4.840 1.277 -4.335 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.462 3.985 -3.240 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.273 1.616 -3.896 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.804 3.166 -3.274 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.695 2.583 -6.040 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.343 3.011 -5.626 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.640 5.302 -5.016 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.958 4.891 -5.287 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.606 4.303 -7.632 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.955 7.052 -5.972 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.782 7.942 -7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.295 5.496 -9.470 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.521 7.083 -9.413 1.00 0.00 H new ATOM 411 N PHE A 29 -5.830 3.221 -0.850 1.00 0.00 N ATOM 412 CA PHE A 29 -5.573 2.902 0.582 1.00 0.00 C ATOM 413 C PHE A 29 -6.894 3.107 1.395 1.00 0.00 C ATOM 414 O PHE A 29 -7.141 4.237 1.834 1.00 0.00 O ATOM 415 CB PHE A 29 -4.395 3.779 1.113 1.00 0.00 C ATOM 416 CG PHE A 29 -2.995 3.352 0.628 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.531 3.727 -0.640 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.190 2.543 1.437 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.305 3.262 -1.105 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.960 2.085 0.973 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.527 2.434 -0.302 1.00 0.00 C ATOM 0 H PHE A 29 -6.185 4.165 -1.003 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.272 1.861 0.699 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.567 4.813 0.813 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.408 3.757 2.203 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.128 4.380 -1.259 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.525 2.272 2.427 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.958 3.543 -2.088 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.343 1.460 1.602 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.417 2.061 -0.670 1.00 0.00 H new ATOM 431 N PRO A 30 -7.759 2.075 1.648 1.00 0.00 N ATOM 432 CA PRO A 30 -8.993 2.232 2.462 1.00 0.00 C ATOM 433 C PRO A 30 -8.737 2.155 4.001 1.00 0.00 C ATOM 434 O PRO A 30 -7.796 1.508 4.476 1.00 0.00 O ATOM 435 CB PRO A 30 -9.875 1.090 1.927 1.00 0.00 C ATOM 436 CG PRO A 30 -8.905 -0.003 1.483 1.00 0.00 C ATOM 437 CD PRO A 30 -7.650 0.740 1.025 1.00 0.00 C ATOM 0 HA PRO A 30 -9.454 3.215 2.363 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.552 0.723 2.698 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.492 1.428 1.095 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.681 -0.688 2.301 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.327 -0.600 0.674 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.745 0.225 1.347 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.606 0.812 -0.062 1.00 0.00 H new ATOM 445 N ARG A 31 -9.603 2.843 4.762 1.00 0.00 N ATOM 446 CA ARG A 31 -9.396 3.105 6.214 1.00 0.00 C ATOM 447 C ARG A 31 -9.758 1.891 7.135 1.00 0.00 C ATOM 448 O ARG A 31 -10.314 0.874 6.700 1.00 0.00 O ATOM 449 CB ARG A 31 -10.219 4.378 6.586 1.00 0.00 C ATOM 450 CG ARG A 31 -9.715 5.710 5.972 1.00 0.00 C ATOM 451 CD ARG A 31 -10.477 6.967 6.440 1.00 0.00 C ATOM 452 NE ARG A 31 -11.860 7.032 5.904 1.00 0.00 N ATOM 453 CZ ARG A 31 -12.748 8.001 6.202 1.00 0.00 C ATOM 454 NH1 ARG A 31 -12.491 9.020 7.022 1.00 0.00 N ATOM 455 NH2 ARG A 31 -13.945 7.937 5.650 1.00 0.00 N ATOM 0 H ARG A 31 -10.470 3.238 4.397 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.332 3.265 6.390 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.252 4.224 6.274 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.225 4.479 7.671 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.660 5.830 6.216 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.785 5.643 4.886 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.513 6.980 7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.929 7.856 6.128 1.00 0.00 H new ATOM 0 HE ARG A 31 -12.158 6.293 5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.576 9.099 7.466 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.209 9.721 7.205 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -14.175 7.170 5.018 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.640 8.655 5.855 1.00 0.00 H new ATOM 469 N GLY A 32 -9.409 2.020 8.432 1.00 0.00 N ATOM 470 CA GLY A 32 -9.866 1.092 9.491 1.00 0.00 C ATOM 471 C GLY A 32 -9.087 -0.234 9.519 1.00 0.00 C ATOM 472 O GLY A 32 -7.886 -0.245 9.805 1.00 0.00 O ATOM 0 H GLY A 32 -8.805 2.767 8.775 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.769 1.582 10.460 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.925 0.880 9.345 1.00 0.00 H new ATOM 476 N ASP A 33 -9.792 -1.331 9.196 1.00 0.00 N ATOM 477 CA ASP A 33 -9.154 -2.647 8.926 1.00 0.00 C ATOM 478 C ASP A 33 -9.553 -3.100 7.488 1.00 0.00 C ATOM 479 O ASP A 33 -10.322 -4.050 7.303 1.00 0.00 O ATOM 480 CB ASP A 33 -9.544 -3.630 10.065 1.00 0.00 C ATOM 481 CG ASP A 33 -8.774 -4.958 10.052 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.629 -4.998 10.554 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.311 -5.965 9.538 1.00 0.00 O ATOM 0 H ASP A 33 -10.809 -1.340 9.113 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.065 -2.603 8.935 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.379 -3.139 11.024 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.611 -3.843 9.995 1.00 0.00 H new ATOM 488 N ALA A 34 -8.992 -2.410 6.475 1.00 0.00 N ATOM 489 CA ALA A 34 -9.161 -2.766 5.047 1.00 0.00 C ATOM 490 C ALA A 34 -7.795 -2.582 4.337 1.00 0.00 C ATOM 491 O ALA A 34 -7.151 -1.529 4.422 1.00 0.00 O ATOM 492 CB ALA A 34 -10.249 -1.893 4.403 1.00 0.00 C ATOM 0 H ALA A 34 -8.407 -1.588 6.622 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.482 -3.803 4.950 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.361 -2.167 3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.195 -2.049 4.922 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.964 -0.844 4.476 1.00 0.00 H new ATOM 498 N ASP A 35 -7.371 -3.643 3.634 1.00 0.00 N ATOM 499 CA ASP A 35 -6.010 -3.733 3.034 1.00 0.00 C ATOM 500 C ASP A 35 -5.876 -2.916 1.698 1.00 0.00 C ATOM 501 O ASP A 35 -6.857 -2.857 0.946 1.00 0.00 O ATOM 502 CB ASP A 35 -5.631 -5.215 2.762 1.00 0.00 C ATOM 503 CG ASP A 35 -5.379 -6.066 4.016 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.228 -6.096 4.504 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.331 -6.705 4.516 1.00 0.00 O ATOM 0 H ASP A 35 -7.950 -4.464 3.460 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.327 -3.296 3.762 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.430 -5.677 2.183 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.735 -5.236 2.142 1.00 0.00 H new ATOM 510 N PRO A 36 -4.694 -2.327 1.331 1.00 0.00 N ATOM 511 CA PRO A 36 -4.501 -1.606 0.043 1.00 0.00 C ATOM 512 C PRO A 36 -4.746 -2.451 -1.241 1.00 0.00 C ATOM 513 O PRO A 36 -4.179 -3.537 -1.400 1.00 0.00 O ATOM 514 CB PRO A 36 -3.045 -1.108 0.122 1.00 0.00 C ATOM 515 CG PRO A 36 -2.715 -1.063 1.611 1.00 0.00 C ATOM 516 CD PRO A 36 -3.526 -2.199 2.227 1.00 0.00 C ATOM 0 HA PRO A 36 -5.242 -0.813 -0.060 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.370 -1.779 -0.410 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.941 -0.123 -0.334 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.648 -1.201 1.783 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.987 -0.102 2.047 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.951 -3.124 2.268 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.829 -1.966 3.248 1.00 0.00 H new ATOM 524 N TYR A 37 -5.610 -1.937 -2.130 1.00 0.00 N ATOM 525 CA TYR A 37 -6.006 -2.632 -3.386 1.00 0.00 C ATOM 526 C TYR A 37 -5.528 -1.819 -4.618 1.00 0.00 C ATOM 527 O TYR A 37 -5.583 -0.584 -4.633 1.00 0.00 O ATOM 528 CB TYR A 37 -7.543 -2.899 -3.414 1.00 0.00 C ATOM 529 CG TYR A 37 -8.489 -1.679 -3.379 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.835 -1.012 -4.559 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.959 -1.195 -2.155 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.622 0.136 -4.512 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.748 -0.050 -2.107 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.080 0.617 -3.286 1.00 0.00 C ATOM 535 OH TYR A 37 -10.829 1.764 -3.237 1.00 0.00 O ATOM 0 H TYR A 37 -6.059 -1.029 -2.008 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.518 -3.606 -3.423 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.767 -3.470 -4.315 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.787 -3.536 -2.564 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.490 -1.389 -5.511 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.708 -1.713 -1.241 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.877 0.654 -5.425 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.103 0.322 -1.157 1.00 0.00 H new ATOM 0 HH TYR A 37 -11.068 1.959 -2.307 1.00 0.00 H new ATOM 545 N CYS A 38 -5.129 -2.535 -5.683 1.00 0.00 N ATOM 546 CA CYS A 38 -4.823 -1.907 -6.990 1.00 0.00 C ATOM 547 C CYS A 38 -6.120 -1.690 -7.816 1.00 0.00 C ATOM 548 O CYS A 38 -6.935 -2.605 -7.980 1.00 0.00 O ATOM 549 CB CYS A 38 -3.834 -2.791 -7.768 1.00 0.00 C ATOM 550 SG CYS A 38 -3.272 -1.868 -9.202 1.00 0.00 S ATOM 0 H CYS A 38 -5.009 -3.548 -5.670 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.370 -0.931 -6.813 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.989 -3.064 -7.136 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.315 -3.719 -8.077 1.00 0.00 H new ATOM 555 N GLU A 39 -6.273 -0.471 -8.360 1.00 0.00 N ATOM 556 CA GLU A 39 -7.399 -0.119 -9.261 1.00 0.00 C ATOM 557 C GLU A 39 -7.105 -0.611 -10.702 1.00 0.00 C ATOM 558 O GLU A 39 -6.023 -0.312 -11.258 1.00 0.00 O ATOM 559 CB GLU A 39 -7.636 1.413 -9.185 1.00 0.00 C ATOM 560 CG GLU A 39 -8.922 1.898 -9.887 1.00 0.00 C ATOM 561 CD GLU A 39 -9.129 3.408 -9.760 1.00 0.00 C ATOM 562 OE1 GLU A 39 -9.693 3.858 -8.738 1.00 0.00 O ATOM 563 OE2 GLU A 39 -8.730 4.153 -10.683 1.00 0.00 O ATOM 564 OXT GLU A 39 -7.969 -1.308 -11.278 1.00 0.00 O ATOM 0 H GLU A 39 -5.626 0.300 -8.193 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.316 -0.618 -8.946 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.675 1.710 -8.137 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.781 1.923 -9.629 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.879 1.629 -10.942 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.781 1.380 -9.461 1.00 0.00 H new