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= 0.234 X(o=0.23,f=-0.033) 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=-0.014) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LEU A 4 9.693 -4.628 -7.278 1.00 0.00 N ATOM 52 CA LEU A 4 9.001 -3.323 -7.150 1.00 0.00 C ATOM 53 C LEU A 4 9.039 -2.801 -5.672 1.00 0.00 C ATOM 54 O LEU A 4 8.706 -3.586 -4.774 1.00 0.00 O ATOM 55 CB LEU A 4 7.529 -3.494 -7.612 1.00 0.00 C ATOM 56 CG LEU A 4 7.275 -3.829 -9.110 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.770 -4.049 -9.330 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.787 -2.747 -10.084 1.00 0.00 C ATOM 0 HA LEU A 4 9.512 -2.589 -7.774 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.078 -4.284 -7.011 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.995 -2.572 -7.379 1.00 0.00 H new ATOM 0 HG LEU A 4 7.842 -4.734 -9.331 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.586 -4.284 -10.378 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.428 -4.876 -8.707 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.227 -3.143 -9.061 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.575 -3.050 -11.109 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.286 -1.802 -9.874 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.863 -2.623 -9.958 1.00 0.00 H new ATOM 70 N PRO A 5 9.365 -1.506 -5.365 1.00 0.00 N ATOM 71 CA PRO A 5 9.176 -0.906 -4.010 1.00 0.00 C ATOM 72 C PRO A 5 7.748 -1.039 -3.404 1.00 0.00 C ATOM 73 O PRO A 5 6.804 -1.360 -4.121 1.00 0.00 O ATOM 74 CB PRO A 5 9.535 0.576 -4.253 1.00 0.00 C ATOM 75 CG PRO A 5 10.479 0.576 -5.452 1.00 0.00 C ATOM 76 CD PRO A 5 9.950 -0.555 -6.331 1.00 0.00 C ATOM 0 HA PRO A 5 9.787 -1.424 -3.271 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.642 1.168 -4.456 1.00 0.00 H new ATOM 0 HB3 PRO A 5 10.014 1.013 -3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.461 1.532 -5.976 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.511 0.398 -5.149 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.204 -0.195 -7.040 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.748 -1.016 -6.913 1.00 0.00 H new ATOM 84 N GLN A 6 7.584 -0.784 -2.098 1.00 0.00 N ATOM 85 CA GLN A 6 6.256 -0.807 -1.433 1.00 0.00 C ATOM 86 C GLN A 6 5.568 0.585 -1.572 1.00 0.00 C ATOM 87 O GLN A 6 6.194 1.637 -1.400 1.00 0.00 O ATOM 88 CB GLN A 6 6.449 -1.247 0.044 1.00 0.00 C ATOM 89 CG GLN A 6 5.170 -1.705 0.783 1.00 0.00 C ATOM 90 CD GLN A 6 4.536 -3.016 0.277 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.213 -3.993 -0.046 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.218 -3.078 0.223 1.00 0.00 N ATOM 0 H GLN A 6 8.355 -0.557 -1.470 1.00 0.00 H new ATOM 0 HA GLN A 6 5.591 -1.527 -1.910 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.172 -2.063 0.069 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.887 -0.416 0.597 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.406 -1.822 1.841 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.426 -0.912 0.709 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.658 -2.269 0.491 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.760 -3.935 -0.086 1.00 0.00 H new ATOM 101 N CYS A 7 4.264 0.557 -1.893 1.00 0.00 N ATOM 102 CA CYS A 7 3.471 1.772 -2.222 1.00 0.00 C ATOM 103 C CYS A 7 3.271 2.763 -1.029 1.00 0.00 C ATOM 104 O CYS A 7 3.341 2.387 0.146 1.00 0.00 O ATOM 105 CB CYS A 7 2.084 1.335 -2.752 1.00 0.00 C ATOM 106 SG CYS A 7 2.138 0.503 -4.352 1.00 0.00 S ATOM 0 H CYS A 7 3.721 -0.306 -1.934 1.00 0.00 H new ATOM 0 HA CYS A 7 4.045 2.316 -2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.621 0.669 -2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.444 2.214 -2.832 1.00 0.00 H new ATOM 111 N GLN A 8 2.997 4.033 -1.379 1.00 0.00 N ATOM 112 CA GLN A 8 2.597 5.101 -0.417 1.00 0.00 C ATOM 113 C GLN A 8 1.068 5.439 -0.439 1.00 0.00 C ATOM 114 O GLN A 8 0.491 5.651 0.631 1.00 0.00 O ATOM 115 CB GLN A 8 3.491 6.364 -0.623 1.00 0.00 C ATOM 116 CG GLN A 8 3.322 7.155 -1.948 1.00 0.00 C ATOM 117 CD GLN A 8 4.361 8.270 -2.146 1.00 0.00 C ATOM 118 OE1 GLN A 8 4.342 9.292 -1.462 1.00 0.00 O ATOM 119 NE2 GLN A 8 5.278 8.114 -3.088 1.00 0.00 N ATOM 0 H GLN A 8 3.045 4.360 -2.344 1.00 0.00 H new ATOM 0 HA GLN A 8 2.769 4.709 0.586 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.301 7.049 0.204 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.533 6.054 -0.547 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.386 6.460 -2.785 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.324 7.593 -1.973 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.290 7.265 -3.653 1.00 0.00 H new ATOM 0 HE22 GLN A 8 5.973 8.843 -3.249 1.00 0.00 H new ATOM 128 N GLY A 9 0.436 5.524 -1.629 1.00 0.00 N ATOM 129 CA GLY A 9 -0.935 6.054 -1.799 1.00 0.00 C ATOM 130 C GLY A 9 -0.900 7.183 -2.840 1.00 0.00 C ATOM 131 O GLY A 9 -0.600 8.327 -2.489 1.00 0.00 O ATOM 0 H GLY A 9 0.865 5.225 -2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.609 5.261 -2.124 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.316 6.428 -0.849 1.00 0.00 H new ATOM 135 N ASP A 10 -1.154 6.835 -4.122 1.00 0.00 N ATOM 136 CA ASP A 10 -0.905 7.713 -5.307 1.00 0.00 C ATOM 137 C ASP A 10 0.632 7.938 -5.477 1.00 0.00 C ATOM 138 O ASP A 10 1.206 8.871 -4.904 1.00 0.00 O ATOM 139 CB ASP A 10 -1.761 9.016 -5.291 1.00 0.00 C ATOM 140 CG ASP A 10 -1.819 9.747 -6.640 1.00 0.00 C ATOM 141 OD1 ASP A 10 -0.872 10.494 -6.966 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.814 9.573 -7.379 1.00 0.00 O ATOM 0 H ASP A 10 -1.543 5.926 -4.375 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.252 7.204 -6.206 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.776 8.767 -4.981 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.356 9.694 -4.540 1.00 0.00 H new ATOM 147 N ASP A 11 1.282 7.032 -6.225 1.00 0.00 N ATOM 148 CA ASP A 11 2.763 6.908 -6.255 1.00 0.00 C ATOM 149 C ASP A 11 3.410 7.676 -7.443 1.00 0.00 C ATOM 150 O ASP A 11 2.769 8.014 -8.444 1.00 0.00 O ATOM 151 CB ASP A 11 3.106 5.391 -6.324 1.00 0.00 C ATOM 152 CG ASP A 11 3.004 4.661 -4.983 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.881 4.296 -4.568 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.054 4.456 -4.337 1.00 0.00 O ATOM 0 H ASP A 11 0.804 6.362 -6.828 1.00 0.00 H new ATOM 0 HA ASP A 11 3.175 7.362 -5.354 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.436 4.911 -7.038 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.119 5.277 -6.711 1.00 0.00 H new ATOM 159 N GLN A 12 4.731 7.896 -7.310 1.00 0.00 N ATOM 160 CA GLN A 12 5.601 8.390 -8.415 1.00 0.00 C ATOM 161 C GLN A 12 5.959 7.279 -9.457 1.00 0.00 C ATOM 162 O GLN A 12 5.843 7.543 -10.657 1.00 0.00 O ATOM 163 CB GLN A 12 6.892 9.033 -7.831 1.00 0.00 C ATOM 164 CG GLN A 12 6.667 10.328 -7.013 1.00 0.00 C ATOM 165 CD GLN A 12 7.972 10.935 -6.474 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.642 11.717 -7.148 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.364 10.598 -5.255 1.00 0.00 N ATOM 0 H GLN A 12 5.234 7.739 -6.437 1.00 0.00 H new ATOM 0 HA GLN A 12 5.031 9.145 -8.956 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.388 8.301 -7.194 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.573 9.254 -8.653 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.163 11.064 -7.640 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.002 10.112 -6.177 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.805 9.949 -4.701 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.225 10.987 -4.870 1.00 0.00 H new ATOM 176 N GLU A 13 6.386 6.069 -9.020 1.00 0.00 N ATOM 177 CA GLU A 13 6.694 4.921 -9.925 1.00 0.00 C ATOM 178 C GLU A 13 5.879 3.645 -9.510 1.00 0.00 C ATOM 179 O GLU A 13 5.134 3.632 -8.522 1.00 0.00 O ATOM 180 CB GLU A 13 8.233 4.667 -9.926 1.00 0.00 C ATOM 181 CG GLU A 13 9.096 5.792 -10.545 1.00 0.00 C ATOM 182 CD GLU A 13 10.586 5.444 -10.575 1.00 0.00 C ATOM 183 OE1 GLU A 13 11.047 4.846 -11.572 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.303 5.766 -9.602 1.00 0.00 O ATOM 0 H GLU A 13 6.528 5.856 -8.033 1.00 0.00 H new ATOM 0 HA GLU A 13 6.388 5.163 -10.943 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.558 4.509 -8.898 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.430 3.742 -10.468 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.753 5.991 -11.560 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.953 6.710 -9.975 1.00 0.00 H new ATOM 191 N LYS A 14 6.012 2.560 -10.305 1.00 0.00 N ATOM 192 CA LYS A 14 5.274 1.280 -10.098 1.00 0.00 C ATOM 193 C LYS A 14 5.738 0.552 -8.794 1.00 0.00 C ATOM 194 O LYS A 14 6.936 0.478 -8.499 1.00 0.00 O ATOM 195 CB LYS A 14 5.467 0.398 -11.365 1.00 0.00 C ATOM 196 CG LYS A 14 4.483 -0.789 -11.459 1.00 0.00 C ATOM 197 CD LYS A 14 4.687 -1.685 -12.693 1.00 0.00 C ATOM 198 CE LYS A 14 3.636 -2.808 -12.765 1.00 0.00 C ATOM 199 NZ LYS A 14 3.857 -3.685 -13.928 1.00 0.00 N ATOM 0 H LYS A 14 6.635 2.541 -11.113 1.00 0.00 H new ATOM 0 HA LYS A 14 4.212 1.482 -9.960 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.353 1.023 -12.251 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.487 0.013 -11.376 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.582 -1.399 -10.561 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.464 -0.401 -11.471 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.632 -1.077 -13.596 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.685 -2.123 -12.663 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.672 -3.400 -11.850 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.639 -2.371 -12.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.131 -4.429 -13.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.798 -3.124 -14.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.799 -4.121 -13.860 1.00 0.00 H new ATOM 213 N CYS A 15 4.762 0.067 -8.005 1.00 0.00 N ATOM 214 CA CYS A 15 4.997 -0.404 -6.615 1.00 0.00 C ATOM 215 C CYS A 15 3.996 -1.536 -6.213 1.00 0.00 C ATOM 216 O CYS A 15 2.991 -1.804 -6.881 1.00 0.00 O ATOM 217 CB CYS A 15 4.893 0.822 -5.667 1.00 0.00 C ATOM 218 SG CYS A 15 3.229 1.509 -5.684 1.00 0.00 S ATOM 0 H CYS A 15 3.790 -0.012 -8.305 1.00 0.00 H new ATOM 0 HA CYS A 15 5.991 -0.843 -6.537 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.158 0.525 -4.652 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.609 1.585 -5.973 1.00 0.00 H new ATOM 223 N LEU A 16 4.281 -2.179 -5.067 1.00 0.00 N ATOM 224 CA LEU A 16 3.434 -3.241 -4.465 1.00 0.00 C ATOM 225 C LEU A 16 2.290 -2.604 -3.629 1.00 0.00 C ATOM 226 O LEU A 16 2.537 -1.967 -2.600 1.00 0.00 O ATOM 227 CB LEU A 16 4.295 -4.130 -3.521 1.00 0.00 C ATOM 228 CG LEU A 16 5.391 -5.019 -4.162 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.326 -5.574 -3.068 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.790 -6.164 -5.000 1.00 0.00 C ATOM 0 H LEU A 16 5.118 -1.977 -4.519 1.00 0.00 H new ATOM 0 HA LEU A 16 3.013 -3.844 -5.270 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.777 -3.476 -2.794 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.619 -4.780 -2.966 1.00 0.00 H new ATOM 0 HG LEU A 16 5.969 -4.396 -4.844 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.093 -6.198 -3.527 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.799 -4.746 -2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.747 -6.171 -2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.594 -6.761 -5.430 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.171 -6.795 -4.363 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.179 -5.747 -5.801 1.00 0.00 H new ATOM 242 N CYS A 17 1.040 -2.801 -4.075 1.00 0.00 N ATOM 243 CA CYS A 17 -0.167 -2.332 -3.351 1.00 0.00 C ATOM 244 C CYS A 17 -0.666 -3.491 -2.453 1.00 0.00 C ATOM 245 O CYS A 17 -1.316 -4.419 -2.945 1.00 0.00 O ATOM 246 CB CYS A 17 -1.222 -1.864 -4.379 1.00 0.00 C ATOM 247 SG CYS A 17 -2.236 -0.592 -3.626 1.00 0.00 S ATOM 0 H CYS A 17 0.830 -3.289 -4.946 1.00 0.00 H new ATOM 0 HA CYS A 17 0.047 -1.478 -2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.733 -1.477 -5.273 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.842 -2.704 -4.693 1.00 0.00 H new ATOM 252 N ASN A 18 -0.271 -3.465 -1.158 1.00 0.00 N ATOM 253 CA ASN A 18 -0.391 -4.615 -0.208 1.00 0.00 C ATOM 254 C ASN A 18 0.629 -5.734 -0.595 1.00 0.00 C ATOM 255 O ASN A 18 1.729 -5.803 -0.041 1.00 0.00 O ATOM 256 CB ASN A 18 -1.868 -5.070 0.029 1.00 0.00 C ATOM 257 CG ASN A 18 -2.059 -6.133 1.130 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.587 -6.000 2.259 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.754 -7.213 0.818 1.00 0.00 N ATOM 0 H ASN A 18 0.146 -2.638 -0.731 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.102 -4.289 0.791 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.465 -4.194 0.284 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.265 -5.464 -0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.902 -7.943 1.515 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.142 -7.316 -0.120 1.00 0.00 H new ATOM 266 N LYS A 19 0.247 -6.578 -1.564 1.00 0.00 N ATOM 267 CA LYS A 19 1.159 -7.529 -2.252 1.00 0.00 C ATOM 268 C LYS A 19 0.646 -7.767 -3.712 1.00 0.00 C ATOM 269 O LYS A 19 0.386 -8.905 -4.115 1.00 0.00 O ATOM 270 CB LYS A 19 1.362 -8.828 -1.406 1.00 0.00 C ATOM 271 CG LYS A 19 0.097 -9.516 -0.823 1.00 0.00 C ATOM 272 CD LYS A 19 0.341 -10.903 -0.187 1.00 0.00 C ATOM 273 CE LYS A 19 1.192 -10.930 1.101 1.00 0.00 C ATOM 274 NZ LYS A 19 0.534 -10.280 2.252 1.00 0.00 N ATOM 0 H LYS A 19 -0.714 -6.627 -1.903 1.00 0.00 H new ATOM 0 HA LYS A 19 2.160 -7.106 -2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.882 -9.556 -2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.025 -8.587 -0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.340 -8.860 -0.070 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.639 -9.623 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.627 -11.352 0.034 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.825 -11.538 -0.929 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.417 -11.965 1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.144 -10.435 0.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.157 -10.333 3.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.343 -9.283 2.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.362 -10.766 2.460 1.00 0.00 H new ATOM 288 N ASP A 20 0.509 -6.678 -4.506 1.00 0.00 N ATOM 289 CA ASP A 20 -0.092 -6.720 -5.864 1.00 0.00 C ATOM 290 C ASP A 20 0.613 -5.637 -6.722 1.00 0.00 C ATOM 291 O ASP A 20 0.537 -4.445 -6.410 1.00 0.00 O ATOM 292 CB ASP A 20 -1.619 -6.424 -5.824 1.00 0.00 C ATOM 293 CG ASP A 20 -2.486 -7.490 -5.140 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.801 -8.518 -5.779 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.847 -7.305 -3.956 1.00 0.00 O ATOM 0 H ASP A 20 0.811 -5.745 -4.225 1.00 0.00 H new ATOM 0 HA ASP A 20 0.041 -7.717 -6.284 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.773 -5.474 -5.312 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.973 -6.296 -6.847 1.00 0.00 H new ATOM 300 N GLU A 21 1.257 -6.036 -7.835 1.00 0.00 N ATOM 301 CA GLU A 21 1.957 -5.097 -8.756 1.00 0.00 C ATOM 302 C GLU A 21 0.978 -4.089 -9.439 1.00 0.00 C ATOM 303 O GLU A 21 0.006 -4.493 -10.087 1.00 0.00 O ATOM 304 CB GLU A 21 2.793 -5.916 -9.777 1.00 0.00 C ATOM 305 CG GLU A 21 2.054 -6.876 -10.742 1.00 0.00 C ATOM 306 CD GLU A 21 3.012 -7.587 -11.700 1.00 0.00 C ATOM 307 OE1 GLU A 21 3.309 -7.031 -12.781 1.00 0.00 O ATOM 308 OE2 GLU A 21 3.475 -8.704 -11.377 1.00 0.00 O ATOM 0 H GLU A 21 1.311 -7.012 -8.127 1.00 0.00 H new ATOM 0 HA GLU A 21 2.637 -4.473 -8.176 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.359 -5.209 -10.383 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.517 -6.505 -9.214 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.505 -7.619 -10.163 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.319 -6.314 -11.318 1.00 0.00 H new ATOM 315 N CYS A 22 1.213 -2.785 -9.204 1.00 0.00 N ATOM 316 CA CYS A 22 0.199 -1.727 -9.448 1.00 0.00 C ATOM 317 C CYS A 22 0.834 -0.461 -10.096 1.00 0.00 C ATOM 318 O CYS A 22 1.842 0.014 -9.558 1.00 0.00 O ATOM 319 CB CYS A 22 -0.475 -1.347 -8.118 1.00 0.00 C ATOM 320 SG CYS A 22 -1.932 -0.369 -8.488 1.00 0.00 S ATOM 0 H CYS A 22 2.099 -2.431 -8.844 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.542 -2.122 -10.144 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.750 -2.243 -7.561 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.214 -0.781 -7.491 1.00 0.00 H new ATOM 325 N PRO A 23 0.282 0.162 -11.184 1.00 0.00 N ATOM 326 CA PRO A 23 0.848 1.396 -11.793 1.00 0.00 C ATOM 327 C PRO A 23 0.845 2.671 -10.877 1.00 0.00 C ATOM 328 O PRO A 23 0.028 2.723 -9.949 1.00 0.00 O ATOM 329 CB PRO A 23 -0.032 1.604 -13.045 1.00 0.00 C ATOM 330 CG PRO A 23 -0.660 0.243 -13.326 1.00 0.00 C ATOM 331 CD PRO A 23 -0.894 -0.329 -11.931 1.00 0.00 C ATOM 0 HA PRO A 23 1.911 1.265 -11.996 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.796 2.361 -12.867 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.563 1.945 -13.892 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.592 0.337 -13.884 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.002 -0.392 -13.915 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.828 0.028 -11.497 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.943 -1.418 -11.942 1.00 0.00 H new ATOM 339 N PRO A 24 1.694 3.720 -11.102 1.00 0.00 N ATOM 340 CA PRO A 24 1.718 4.932 -10.244 1.00 0.00 C ATOM 341 C PRO A 24 0.433 5.803 -10.349 1.00 0.00 C ATOM 342 O PRO A 24 0.015 6.185 -11.447 1.00 0.00 O ATOM 343 CB PRO A 24 2.992 5.670 -10.689 1.00 0.00 C ATOM 344 CG PRO A 24 3.463 5.047 -12.004 1.00 0.00 C ATOM 345 CD PRO A 24 2.771 3.691 -12.110 1.00 0.00 C ATOM 0 HA PRO A 24 1.734 4.678 -9.184 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.790 6.733 -10.821 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.767 5.585 -9.928 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.203 5.683 -12.850 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.547 4.932 -12.013 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.368 3.533 -13.110 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.470 2.877 -11.915 1.00 0.00 H new ATOM 353 N GLY A 25 -0.197 6.052 -9.188 1.00 0.00 N ATOM 354 CA GLY A 25 -1.572 6.601 -9.123 1.00 0.00 C ATOM 355 C GLY A 25 -2.623 5.578 -8.640 1.00 0.00 C ATOM 356 O GLY A 25 -3.291 5.816 -7.630 1.00 0.00 O ATOM 0 H GLY A 25 0.223 5.882 -8.274 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.580 7.461 -8.453 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.857 6.963 -10.111 1.00 0.00 H new ATOM 360 N GLN A 26 -2.762 4.452 -9.369 1.00 0.00 N ATOM 361 CA GLN A 26 -3.749 3.372 -9.076 1.00 0.00 C ATOM 362 C GLN A 26 -3.692 2.673 -7.681 1.00 0.00 C ATOM 363 O GLN A 26 -4.718 2.117 -7.284 1.00 0.00 O ATOM 364 CB GLN A 26 -3.652 2.317 -10.222 1.00 0.00 C ATOM 365 CG GLN A 26 -4.295 2.791 -11.542 1.00 0.00 C ATOM 366 CD GLN A 26 -4.177 1.767 -12.680 1.00 0.00 C ATOM 367 OE1 GLN A 26 -4.550 0.600 -12.559 1.00 0.00 O ATOM 368 NE2 GLN A 26 -3.647 2.183 -13.814 1.00 0.00 N ATOM 0 H GLN A 26 -2.189 4.257 -10.190 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.713 3.879 -9.029 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.603 2.080 -10.401 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.136 1.395 -9.900 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.349 3.008 -11.367 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.824 3.724 -11.852 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.340 3.151 -13.909 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.544 1.537 -14.596 1.00 0.00 H new ATOM 377 N CYS A 27 -2.575 2.701 -6.920 1.00 0.00 N ATOM 378 CA CYS A 27 -2.538 2.128 -5.550 1.00 0.00 C ATOM 379 C CYS A 27 -3.270 3.044 -4.528 1.00 0.00 C ATOM 380 O CYS A 27 -2.855 4.177 -4.269 1.00 0.00 O ATOM 381 CB CYS A 27 -1.087 1.869 -5.117 1.00 0.00 C ATOM 382 SG CYS A 27 -1.102 1.048 -3.512 1.00 0.00 S ATOM 0 H CYS A 27 -1.692 3.110 -7.226 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.068 1.176 -5.570 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.577 1.249 -5.854 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.537 2.808 -5.056 1.00 0.00 H new ATOM 387 N ARG A 28 -4.374 2.515 -3.978 1.00 0.00 N ATOM 388 CA ARG A 28 -5.283 3.250 -3.062 1.00 0.00 C ATOM 389 C ARG A 28 -5.263 2.588 -1.660 1.00 0.00 C ATOM 390 O ARG A 28 -5.192 1.362 -1.543 1.00 0.00 O ATOM 391 CB ARG A 28 -6.722 3.221 -3.645 1.00 0.00 C ATOM 392 CG ARG A 28 -6.950 3.902 -5.013 1.00 0.00 C ATOM 393 CD ARG A 28 -6.554 5.389 -5.082 1.00 0.00 C ATOM 394 NE ARG A 28 -6.779 5.904 -6.449 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.291 7.067 -6.921 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.567 7.919 -6.196 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.545 7.383 -8.177 1.00 0.00 N ATOM 0 H ARG A 28 -4.671 1.555 -4.154 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.951 4.284 -2.965 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.029 2.179 -3.733 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.388 3.690 -2.921 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.386 3.357 -5.770 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.004 3.811 -5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.140 5.965 -4.366 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.506 5.509 -4.806 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.345 5.337 -7.081 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.353 7.706 -5.222 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.227 8.785 -6.615 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.097 6.753 -8.760 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.190 8.257 -8.565 1.00 0.00 H new ATOM 411 N PHE A 29 -5.332 3.415 -0.601 1.00 0.00 N ATOM 412 CA PHE A 29 -5.159 2.962 0.806 1.00 0.00 C ATOM 413 C PHE A 29 -6.497 3.216 1.579 1.00 0.00 C ATOM 414 O PHE A 29 -6.648 4.302 2.153 1.00 0.00 O ATOM 415 CB PHE A 29 -3.934 3.689 1.449 1.00 0.00 C ATOM 416 CG PHE A 29 -2.542 3.077 1.171 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.023 3.013 -0.128 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.764 2.601 2.236 1.00 0.00 C ATOM 419 CE1 PHE A 29 -0.769 2.460 -0.361 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.502 2.059 2.001 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.008 1.988 0.702 1.00 0.00 C ATOM 0 H PHE A 29 -5.509 4.416 -0.688 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.945 1.894 0.852 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.928 4.721 1.099 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.084 3.719 2.528 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.602 3.396 -0.955 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.145 2.655 3.245 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.386 2.397 -1.369 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.092 1.694 2.826 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.969 1.565 0.519 1.00 0.00 H new ATOM 431 N PRO A 30 -7.477 2.263 1.662 1.00 0.00 N ATOM 432 CA PRO A 30 -8.682 2.404 2.521 1.00 0.00 C ATOM 433 C PRO A 30 -8.383 2.181 4.037 1.00 0.00 C ATOM 434 O PRO A 30 -7.449 1.468 4.422 1.00 0.00 O ATOM 435 CB PRO A 30 -9.626 1.342 1.925 1.00 0.00 C ATOM 436 CG PRO A 30 -8.701 0.247 1.394 1.00 0.00 C ATOM 437 CD PRO A 30 -7.491 1.019 0.869 1.00 0.00 C ATOM 0 HA PRO A 30 -9.104 3.409 2.514 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.308 0.951 2.680 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.240 1.762 1.128 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.419 -0.454 2.179 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.179 -0.333 0.605 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.570 0.452 1.003 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.585 1.228 -0.197 1.00 0.00 H new ATOM 445 N ARG A 31 -9.197 2.828 4.884 1.00 0.00 N ATOM 446 CA ARG A 31 -8.906 2.985 6.333 1.00 0.00 C ATOM 447 C ARG A 31 -9.426 1.780 7.185 1.00 0.00 C ATOM 448 O ARG A 31 -10.175 0.912 6.718 1.00 0.00 O ATOM 449 CB ARG A 31 -9.495 4.358 6.792 1.00 0.00 C ATOM 450 CG ARG A 31 -8.682 5.630 6.433 1.00 0.00 C ATOM 451 CD ARG A 31 -8.685 6.040 4.946 1.00 0.00 C ATOM 452 NE ARG A 31 -7.967 7.319 4.731 1.00 0.00 N ATOM 453 CZ ARG A 31 -7.733 7.865 3.520 1.00 0.00 C ATOM 454 NH1 ARG A 31 -8.124 7.320 2.368 1.00 0.00 N ATOM 455 NH2 ARG A 31 -7.076 9.008 3.471 1.00 0.00 N ATOM 0 H ARG A 31 -10.075 3.259 4.594 1.00 0.00 H new ATOM 0 HA ARG A 31 -7.828 2.982 6.496 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.491 4.460 6.361 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.617 4.329 7.875 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.071 6.463 7.019 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.649 5.476 6.744 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.218 5.255 4.351 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.713 6.136 4.597 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.628 7.819 5.553 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.633 6.436 2.369 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.914 7.787 1.486 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.761 9.453 4.333 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.883 9.447 2.571 1.00 0.00 H new ATOM 469 N GLY A 32 -8.983 1.731 8.457 1.00 0.00 N ATOM 470 CA GLY A 32 -9.482 0.750 9.448 1.00 0.00 C ATOM 471 C GLY A 32 -8.876 -0.654 9.287 1.00 0.00 C ATOM 472 O GLY A 32 -7.654 -0.819 9.344 1.00 0.00 O ATOM 0 H GLY A 32 -8.274 2.364 8.827 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.264 1.117 10.451 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.566 0.680 9.363 1.00 0.00 H new ATOM 476 N ASP A 33 -9.758 -1.641 9.067 1.00 0.00 N ATOM 477 CA ASP A 33 -9.347 -3.011 8.658 1.00 0.00 C ATOM 478 C ASP A 33 -9.716 -3.239 7.156 1.00 0.00 C ATOM 479 O ASP A 33 -10.528 -4.107 6.819 1.00 0.00 O ATOM 480 CB ASP A 33 -9.980 -4.018 9.660 1.00 0.00 C ATOM 481 CG ASP A 33 -9.456 -5.457 9.540 1.00 0.00 C ATOM 482 OD1 ASP A 33 -8.336 -5.735 10.024 1.00 0.00 O ATOM 483 OD2 ASP A 33 -10.161 -6.313 8.962 1.00 0.00 O ATOM 0 H ASP A 33 -10.767 -1.524 9.164 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.268 -3.161 8.707 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.799 -3.663 10.674 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.060 -4.026 9.513 1.00 0.00 H new ATOM 488 N ALA A 34 -9.073 -2.464 6.257 1.00 0.00 N ATOM 489 CA ALA A 34 -9.191 -2.634 4.791 1.00 0.00 C ATOM 490 C ALA A 34 -7.780 -2.469 4.167 1.00 0.00 C ATOM 491 O ALA A 34 -7.069 -1.486 4.409 1.00 0.00 O ATOM 492 CB ALA A 34 -10.187 -1.615 4.216 1.00 0.00 C ATOM 0 H ALA A 34 -8.455 -1.699 6.528 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.573 -3.626 4.551 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.264 -1.751 3.137 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.166 -1.766 4.672 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.838 -0.605 4.430 1.00 0.00 H new ATOM 498 N ASP A 35 -7.394 -3.467 3.361 1.00 0.00 N ATOM 499 CA ASP A 35 -6.015 -3.586 2.806 1.00 0.00 C ATOM 500 C ASP A 35 -5.823 -2.749 1.490 1.00 0.00 C ATOM 501 O ASP A 35 -6.784 -2.642 0.717 1.00 0.00 O ATOM 502 CB ASP A 35 -5.667 -5.073 2.519 1.00 0.00 C ATOM 503 CG ASP A 35 -5.472 -5.949 3.765 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.342 -5.993 4.301 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.446 -6.593 4.211 1.00 0.00 O ATOM 0 H ASP A 35 -8.018 -4.219 3.069 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.341 -3.185 3.563 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.462 -5.505 1.911 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.755 -5.108 1.923 1.00 0.00 H new ATOM 510 N PRO A 36 -4.612 -2.194 1.160 1.00 0.00 N ATOM 511 CA PRO A 36 -4.376 -1.432 -0.096 1.00 0.00 C ATOM 512 C PRO A 36 -4.648 -2.198 -1.424 1.00 0.00 C ATOM 513 O PRO A 36 -4.065 -3.258 -1.672 1.00 0.00 O ATOM 514 CB PRO A 36 -2.909 -0.982 0.020 1.00 0.00 C ATOM 515 CG PRO A 36 -2.608 -0.982 1.515 1.00 0.00 C ATOM 516 CD PRO A 36 -3.468 -2.106 2.090 1.00 0.00 C ATOM 0 HA PRO A 36 -5.090 -0.612 -0.173 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.245 -1.661 -0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.766 0.009 -0.411 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.549 -1.158 1.705 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.858 -0.023 1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.918 -3.046 2.136 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.795 -1.879 3.105 1.00 0.00 H new ATOM 524 N TYR A 37 -5.555 -1.645 -2.248 1.00 0.00 N ATOM 525 CA TYR A 37 -5.995 -2.272 -3.525 1.00 0.00 C ATOM 526 C TYR A 37 -5.418 -1.507 -4.749 1.00 0.00 C ATOM 527 O TYR A 37 -5.311 -0.275 -4.741 1.00 0.00 O ATOM 528 CB TYR A 37 -7.552 -2.369 -3.573 1.00 0.00 C ATOM 529 CG TYR A 37 -8.366 -1.057 -3.648 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.646 -0.466 -4.886 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.801 -0.430 -2.477 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.337 0.741 -4.950 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.502 0.772 -2.540 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.774 1.355 -3.777 1.00 0.00 C ATOM 535 OH TYR A 37 -10.433 2.556 -3.839 1.00 0.00 O ATOM 0 H TYR A 37 -6.008 -0.752 -2.056 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.600 -3.287 -3.572 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.821 -2.977 -4.437 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.879 -2.913 -2.687 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.324 -0.949 -5.797 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.592 -0.880 -1.518 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.534 1.201 -5.907 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.835 1.252 -1.631 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.670 2.846 -2.933 1.00 0.00 H new ATOM 545 N CYS A 38 -5.141 -2.249 -5.835 1.00 0.00 N ATOM 546 CA CYS A 38 -4.843 -1.644 -7.157 1.00 0.00 C ATOM 547 C CYS A 38 -6.161 -1.364 -7.935 1.00 0.00 C ATOM 548 O CYS A 38 -7.061 -2.211 -7.989 1.00 0.00 O ATOM 549 CB CYS A 38 -3.911 -2.573 -7.950 1.00 0.00 C ATOM 550 SG CYS A 38 -3.229 -1.632 -9.315 1.00 0.00 S ATOM 0 H CYS A 38 -5.116 -3.269 -5.830 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.337 -0.689 -7.013 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.113 -2.950 -7.310 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.460 -3.439 -8.320 1.00 0.00 H new ATOM 555 N GLU A 39 -6.269 -0.156 -8.514 1.00 0.00 N ATOM 556 CA GLU A 39 -7.549 0.373 -9.051 1.00 0.00 C ATOM 557 C GLU A 39 -7.661 0.029 -10.555 1.00 0.00 C ATOM 558 O GLU A 39 -7.204 0.814 -11.415 1.00 0.00 O ATOM 559 CB GLU A 39 -7.611 1.890 -8.724 1.00 0.00 C ATOM 560 CG GLU A 39 -8.973 2.556 -9.002 1.00 0.00 C ATOM 561 CD GLU A 39 -8.984 4.040 -8.623 1.00 0.00 C ATOM 562 OE1 GLU A 39 -8.473 4.869 -9.408 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.502 4.383 -7.537 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.218 -1.046 -10.876 1.00 0.00 O ATOM 0 H GLU A 39 -5.482 0.483 -8.626 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.420 -0.090 -8.586 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.361 2.031 -7.672 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.846 2.404 -9.305 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.217 2.452 -10.059 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.750 2.035 -8.443 1.00 0.00 H new