USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 264 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 CYS N :NH3+ 169:sc= 2.52 (180deg=1.19) USER MOD Set 1.2: A 8 GLN : amide:sc= 1.03 K(o=3.6,f=-9.6!) USER MOD Single : A 1 CYS SG : rot 180:sc=-0.00521 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 0.981 (180deg=0.879) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -157:sc= 0.524 (180deg=0.279) USER MOD Single : A 24 THR OG1 : rot 100:sc= 1.25 USER MOD Single : A 29 GLN :FLIP amide:sc= 0.413 F(o=-0.53,f=0.41) USER MOD Single : A 31 SER OG : rot -55:sc= 0.274 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 18.568 3.066 -1.106 1.00 0.00 N ATOM 2 CA CYS A 1 19.500 4.152 -0.725 1.00 0.00 C ATOM 3 C CYS A 1 18.656 5.333 -0.134 1.00 0.00 C ATOM 4 O CYS A 1 18.134 5.142 0.967 1.00 0.00 O ATOM 5 CB CYS A 1 20.376 4.440 -1.963 1.00 0.00 C ATOM 6 SG CYS A 1 21.635 5.704 -1.567 1.00 0.00 S ATOM 0 H1 CYS A 1 19.076 2.353 -1.667 1.00 0.00 H new ATOM 0 H2 CYS A 1 18.184 2.621 -0.248 1.00 0.00 H new ATOM 0 H3 CYS A 1 17.789 3.460 -1.671 1.00 0.00 H new ATOM 0 HA CYS A 1 20.202 3.910 0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 1 20.863 3.523 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 1 19.751 4.784 -2.787 1.00 0.00 H new ATOM 0 HG CYS A 1 22.365 5.933 -2.618 1.00 0.00 H new ATOM 14 N SER A 2 18.502 6.511 -0.781 1.00 0.00 N ATOM 15 CA SER A 2 17.698 7.634 -0.218 1.00 0.00 C ATOM 16 C SER A 2 17.449 8.665 -1.371 1.00 0.00 C ATOM 17 O SER A 2 16.600 8.403 -2.227 1.00 0.00 O ATOM 18 CB SER A 2 18.419 8.193 1.051 1.00 0.00 C ATOM 19 OG SER A 2 17.708 9.301 1.608 1.00 0.00 O ATOM 0 H SER A 2 18.919 6.714 -1.689 1.00 0.00 H new ATOM 0 HA SER A 2 16.714 7.327 0.135 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.509 7.404 1.798 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.431 8.502 0.790 1.00 0.00 H new ATOM 0 HG SER A 2 18.182 9.628 2.401 1.00 0.00 H new ATOM 25 N ILE A 3 18.152 9.820 -1.393 1.00 0.00 N ATOM 26 CA ILE A 3 17.976 10.988 -2.337 1.00 0.00 C ATOM 27 C ILE A 3 16.509 11.341 -2.823 1.00 0.00 C ATOM 28 O ILE A 3 16.273 11.792 -3.945 1.00 0.00 O ATOM 29 CB ILE A 3 19.067 10.779 -3.455 1.00 0.00 C ATOM 30 CG1 ILE A 3 19.455 12.099 -4.186 1.00 0.00 C ATOM 31 CG2 ILE A 3 18.602 9.772 -4.516 1.00 0.00 C ATOM 32 CD1 ILE A 3 20.215 13.127 -3.328 1.00 0.00 C ATOM 0 H ILE A 3 18.902 9.989 -0.723 1.00 0.00 H new ATOM 0 HA ILE A 3 18.136 11.923 -1.800 1.00 0.00 H new ATOM 0 HB ILE A 3 19.941 10.400 -2.926 1.00 0.00 H new ATOM 0 HG12 ILE A 3 20.068 11.849 -5.052 1.00 0.00 H new ATOM 0 HG13 ILE A 3 18.546 12.567 -4.564 1.00 0.00 H new ATOM 0 HG21 ILE A 3 19.380 9.653 -5.271 1.00 0.00 H new ATOM 0 HG22 ILE A 3 18.405 8.810 -4.043 1.00 0.00 H new ATOM 0 HG23 ILE A 3 17.690 10.137 -4.989 1.00 0.00 H new ATOM 0 HD11 ILE A 3 20.438 14.009 -3.929 1.00 0.00 H new ATOM 0 HD12 ILE A 3 19.600 13.415 -2.475 1.00 0.00 H new ATOM 0 HD13 ILE A 3 21.146 12.686 -2.971 1.00 0.00 H new ATOM 44 N LEU A 4 15.530 11.185 -1.911 1.00 0.00 N ATOM 45 CA LEU A 4 14.047 11.192 -2.188 1.00 0.00 C ATOM 46 C LEU A 4 13.601 10.474 -3.518 1.00 0.00 C ATOM 47 O LEU A 4 12.757 10.959 -4.277 1.00 0.00 O ATOM 48 CB LEU A 4 13.585 12.681 -2.107 1.00 0.00 C ATOM 49 CG LEU A 4 13.651 13.330 -0.696 1.00 0.00 C ATOM 50 CD1 LEU A 4 13.513 14.858 -0.801 1.00 0.00 C ATOM 51 CD2 LEU A 4 12.567 12.785 0.254 1.00 0.00 C ATOM 0 H LEU A 4 15.738 11.045 -0.922 1.00 0.00 H new ATOM 0 HA LEU A 4 13.547 10.582 -1.436 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.199 13.271 -2.787 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.559 12.744 -2.468 1.00 0.00 H new ATOM 0 HG LEU A 4 14.624 13.071 -0.278 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.561 15.297 0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.323 15.255 -1.412 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.556 15.106 -1.261 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.657 13.271 1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.581 12.989 -0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.695 11.709 0.373 1.00 0.00 H new ATOM 63 N ASP A 5 14.191 9.294 -3.785 1.00 0.00 N ATOM 64 CA ASP A 5 14.127 8.643 -5.117 1.00 0.00 C ATOM 65 C ASP A 5 14.504 7.138 -5.033 1.00 0.00 C ATOM 66 O ASP A 5 13.717 6.292 -5.477 1.00 0.00 O ATOM 67 CB ASP A 5 15.072 9.379 -6.116 1.00 0.00 C ATOM 68 CG ASP A 5 14.752 9.167 -7.598 1.00 0.00 C ATOM 69 OD1 ASP A 5 13.842 8.456 -8.023 1.00 0.00 O ATOM 70 OD2 ASP A 5 15.607 9.859 -8.400 1.00 0.00 O ATOM 0 H ASP A 5 14.722 8.765 -3.094 1.00 0.00 H new ATOM 0 HA ASP A 5 13.100 8.710 -5.475 1.00 0.00 H new ATOM 0 HB2 ASP A 5 15.037 10.447 -5.903 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.095 9.051 -5.932 1.00 0.00 H new ATOM 76 N ILE A 6 15.718 6.805 -4.542 1.00 0.00 N ATOM 77 CA ILE A 6 16.302 5.440 -4.730 1.00 0.00 C ATOM 78 C ILE A 6 15.870 4.561 -3.508 1.00 0.00 C ATOM 79 O ILE A 6 16.606 4.287 -2.555 1.00 0.00 O ATOM 80 CB ILE A 6 17.851 5.512 -4.945 1.00 0.00 C ATOM 81 CG1 ILE A 6 18.218 6.437 -6.144 1.00 0.00 C ATOM 82 CG2 ILE A 6 18.386 4.076 -5.216 1.00 0.00 C ATOM 83 CD1 ILE A 6 19.710 6.590 -6.460 1.00 0.00 C ATOM 0 H ILE A 6 16.313 7.447 -4.018 1.00 0.00 H new ATOM 0 HA ILE A 6 15.920 4.972 -5.637 1.00 0.00 H new ATOM 0 HB ILE A 6 18.307 5.930 -4.048 1.00 0.00 H new ATOM 0 HG12 ILE A 6 17.718 6.055 -7.034 1.00 0.00 H new ATOM 0 HG13 ILE A 6 17.808 7.428 -5.948 1.00 0.00 H new ATOM 0 HG21 ILE A 6 19.465 4.112 -5.368 1.00 0.00 H new ATOM 0 HG22 ILE A 6 18.161 3.437 -4.362 1.00 0.00 H new ATOM 0 HG23 ILE A 6 17.908 3.672 -6.108 1.00 0.00 H new ATOM 0 HD11 ILE A 6 19.835 7.257 -7.313 1.00 0.00 H new ATOM 0 HD12 ILE A 6 20.224 7.008 -5.594 1.00 0.00 H new ATOM 0 HD13 ILE A 6 20.134 5.614 -6.697 1.00 0.00 H new ATOM 95 N ARG A 7 14.626 4.100 -3.621 1.00 0.00 N ATOM 96 CA ARG A 7 13.919 3.343 -2.561 1.00 0.00 C ATOM 97 C ARG A 7 14.221 1.802 -2.560 1.00 0.00 C ATOM 98 O ARG A 7 14.116 1.184 -1.496 1.00 0.00 O ATOM 99 CB ARG A 7 12.406 3.654 -2.770 1.00 0.00 C ATOM 100 CG ARG A 7 11.468 3.379 -1.563 1.00 0.00 C ATOM 101 CD ARG A 7 10.589 2.116 -1.653 1.00 0.00 C ATOM 102 NE ARG A 7 11.317 0.901 -1.202 1.00 0.00 N ATOM 103 CZ ARG A 7 10.763 -0.184 -0.667 1.00 0.00 C ATOM 104 NH1 ARG A 7 9.469 -0.370 -0.573 1.00 0.00 N ATOM 105 NH2 ARG A 7 11.554 -1.116 -0.228 1.00 0.00 N ATOM 0 H ARG A 7 14.062 4.238 -4.460 1.00 0.00 H new ATOM 0 HA ARG A 7 14.268 3.657 -1.577 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.309 4.704 -3.045 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.051 3.068 -3.618 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.080 3.306 -0.664 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.814 4.242 -1.434 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.696 2.251 -1.043 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.255 1.978 -2.681 1.00 0.00 H new ATOM 0 HE ARG A 7 12.331 0.899 -1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.825 0.340 -0.921 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.106 -1.225 -0.152 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.565 -1.002 -0.300 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.164 -1.962 0.188 1.00 0.00 H new ATOM 119 N GLN A 8 14.554 1.181 -3.719 1.00 0.00 N ATOM 120 CA GLN A 8 14.856 -0.282 -3.877 1.00 0.00 C ATOM 121 C GLN A 8 13.634 -1.166 -3.437 1.00 0.00 C ATOM 122 O GLN A 8 13.558 -1.669 -2.311 1.00 0.00 O ATOM 123 CB GLN A 8 16.186 -0.618 -3.131 1.00 0.00 C ATOM 124 CG GLN A 8 17.458 -0.051 -3.825 1.00 0.00 C ATOM 125 CD GLN A 8 18.764 -0.199 -3.042 1.00 0.00 C ATOM 126 OE1 GLN A 8 19.238 0.728 -2.387 1.00 0.00 O ATOM 127 NE2 GLN A 8 19.399 -1.343 -3.105 1.00 0.00 N ATOM 0 H GLN A 8 14.625 1.690 -4.600 1.00 0.00 H new ATOM 0 HA GLN A 8 15.011 -0.521 -4.929 1.00 0.00 H new ATOM 0 HB2 GLN A 8 16.131 -0.224 -2.116 1.00 0.00 H new ATOM 0 HB3 GLN A 8 16.281 -1.701 -3.048 1.00 0.00 H new ATOM 0 HG2 GLN A 8 17.575 -0.547 -4.788 1.00 0.00 H new ATOM 0 HG3 GLN A 8 17.297 1.007 -4.029 1.00 0.00 H new ATOM 0 HE21 GLN A 8 19.009 -2.114 -3.647 1.00 0.00 H new ATOM 0 HE22 GLN A 8 20.284 -1.463 -2.612 1.00 0.00 H new ATOM 136 N GLY A 9 12.656 -1.292 -4.353 1.00 0.00 N ATOM 137 CA GLY A 9 11.320 -1.880 -4.061 1.00 0.00 C ATOM 138 C GLY A 9 10.116 -0.929 -4.355 1.00 0.00 C ATOM 139 O GLY A 9 10.329 0.172 -4.878 1.00 0.00 O ATOM 0 H GLY A 9 12.763 -0.990 -5.321 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.201 -2.789 -4.650 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.287 -2.173 -3.012 1.00 0.00 H new ATOM 143 N PRO A 10 8.833 -1.288 -4.041 1.00 0.00 N ATOM 144 CA PRO A 10 7.657 -0.446 -4.406 1.00 0.00 C ATOM 145 C PRO A 10 7.573 0.940 -3.684 1.00 0.00 C ATOM 146 O PRO A 10 7.847 1.068 -2.486 1.00 0.00 O ATOM 147 CB PRO A 10 6.451 -1.333 -4.050 1.00 0.00 C ATOM 148 CG PRO A 10 6.991 -2.763 -3.997 1.00 0.00 C ATOM 149 CD PRO A 10 8.445 -2.624 -3.542 1.00 0.00 C ATOM 0 HA PRO A 10 7.712 -0.160 -5.456 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.020 -1.042 -3.092 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.662 -1.240 -4.797 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.417 -3.375 -3.301 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.928 -3.245 -4.973 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.535 -2.690 -2.458 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.074 -3.408 -3.962 1.00 0.00 H new ATOM 157 N LYS A 11 7.168 1.960 -4.449 1.00 0.00 N ATOM 158 CA LYS A 11 6.989 3.355 -3.944 1.00 0.00 C ATOM 159 C LYS A 11 5.636 3.977 -4.440 1.00 0.00 C ATOM 160 O LYS A 11 4.845 4.427 -3.609 1.00 0.00 O ATOM 161 CB LYS A 11 8.243 4.201 -4.311 1.00 0.00 C ATOM 162 CG LYS A 11 8.679 4.389 -5.787 1.00 0.00 C ATOM 163 CD LYS A 11 9.897 5.327 -5.864 1.00 0.00 C ATOM 164 CE LYS A 11 10.394 5.561 -7.303 1.00 0.00 C ATOM 165 NZ LYS A 11 11.531 6.525 -7.286 1.00 0.00 N ATOM 0 H LYS A 11 6.951 1.857 -5.440 1.00 0.00 H new ATOM 0 HA LYS A 11 6.912 3.347 -2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.089 5.197 -3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.089 3.762 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.926 3.423 -6.227 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.855 4.803 -6.368 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.637 6.286 -5.416 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.709 4.907 -5.270 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.710 4.617 -7.748 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.584 5.949 -7.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.007 6.517 -8.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.173 7.481 -7.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.208 6.250 -6.546 1.00 0.00 H new ATOM 179 N GLU A 12 5.356 4.004 -5.758 1.00 0.00 N ATOM 180 CA GLU A 12 4.115 4.611 -6.325 1.00 0.00 C ATOM 181 C GLU A 12 2.902 3.611 -6.427 1.00 0.00 C ATOM 182 O GLU A 12 1.823 4.053 -6.016 1.00 0.00 O ATOM 183 CB GLU A 12 4.485 5.221 -7.710 1.00 0.00 C ATOM 184 CG GLU A 12 5.313 6.532 -7.629 1.00 0.00 C ATOM 185 CD GLU A 12 5.938 6.953 -8.954 1.00 0.00 C ATOM 186 OE1 GLU A 12 7.111 6.739 -9.248 1.00 0.00 O ATOM 187 OE2 GLU A 12 5.052 7.593 -9.768 1.00 0.00 O ATOM 0 H GLU A 12 5.976 3.609 -6.465 1.00 0.00 H new ATOM 0 HA GLU A 12 3.760 5.383 -5.643 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.049 4.483 -8.280 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.567 5.418 -8.264 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.669 7.335 -7.271 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.104 6.405 -6.890 1.00 0.00 H new ATOM 195 N PRO A 13 2.941 2.323 -6.913 1.00 0.00 N ATOM 196 CA PRO A 13 1.744 1.432 -6.957 1.00 0.00 C ATOM 197 C PRO A 13 1.011 1.168 -5.614 1.00 0.00 C ATOM 198 O PRO A 13 -0.216 1.234 -5.558 1.00 0.00 O ATOM 199 CB PRO A 13 2.307 0.114 -7.526 1.00 0.00 C ATOM 200 CG PRO A 13 3.554 0.530 -8.303 1.00 0.00 C ATOM 201 CD PRO A 13 4.140 1.648 -7.446 1.00 0.00 C ATOM 0 HA PRO A 13 0.964 1.913 -7.547 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.552 -0.589 -6.730 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.583 -0.379 -8.174 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.253 -0.299 -8.417 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.306 0.878 -9.306 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.770 1.256 -6.648 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.757 2.327 -8.035 1.00 0.00 H new ATOM 209 N PHE A 14 1.766 0.827 -4.554 1.00 0.00 N ATOM 210 CA PHE A 14 1.183 0.231 -3.326 1.00 0.00 C ATOM 211 C PHE A 14 0.412 1.220 -2.377 1.00 0.00 C ATOM 212 O PHE A 14 -0.215 0.761 -1.417 1.00 0.00 O ATOM 213 CB PHE A 14 2.338 -0.527 -2.598 1.00 0.00 C ATOM 214 CG PHE A 14 3.448 0.175 -1.773 1.00 0.00 C ATOM 215 CD1 PHE A 14 3.854 1.501 -1.976 1.00 0.00 C ATOM 216 CD2 PHE A 14 4.097 -0.586 -0.790 1.00 0.00 C ATOM 217 CE1 PHE A 14 4.854 2.062 -1.187 1.00 0.00 C ATOM 218 CE2 PHE A 14 5.106 -0.026 -0.011 1.00 0.00 C ATOM 219 CZ PHE A 14 5.480 1.299 -0.207 1.00 0.00 C ATOM 0 H PHE A 14 2.778 0.951 -4.517 1.00 0.00 H new ATOM 0 HA PHE A 14 0.384 -0.447 -3.627 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.859 -1.237 -1.923 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.850 -1.110 -3.363 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.387 2.092 -2.750 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.811 -1.616 -0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 14 5.144 3.092 -1.336 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.598 -0.620 0.745 1.00 0.00 H new ATOM 0 HZ PHE A 14 6.257 1.736 0.402 1.00 0.00 H new ATOM 229 N ARG A 15 0.427 2.547 -2.617 1.00 0.00 N ATOM 230 CA ARG A 15 -0.486 3.531 -1.993 1.00 0.00 C ATOM 231 C ARG A 15 -1.720 3.952 -2.878 1.00 0.00 C ATOM 232 O ARG A 15 -2.728 4.388 -2.319 1.00 0.00 O ATOM 233 CB ARG A 15 0.378 4.767 -1.580 1.00 0.00 C ATOM 234 CG ARG A 15 0.869 4.834 -0.107 1.00 0.00 C ATOM 235 CD ARG A 15 1.928 3.821 0.382 1.00 0.00 C ATOM 236 NE ARG A 15 1.366 2.448 0.525 1.00 0.00 N ATOM 237 CZ ARG A 15 1.737 1.524 1.406 1.00 0.00 C ATOM 238 NH1 ARG A 15 2.630 1.718 2.342 1.00 0.00 N ATOM 239 NH2 ARG A 15 1.170 0.356 1.322 1.00 0.00 N ATOM 0 H ARG A 15 1.089 2.976 -3.264 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.951 3.058 -1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.253 4.799 -2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.202 5.667 -1.783 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.270 5.834 0.060 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.006 4.730 0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.761 3.800 -0.321 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.328 4.150 1.341 1.00 0.00 H new ATOM 0 HE ARG A 15 0.619 2.190 -0.120 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.089 2.625 2.428 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.867 0.963 2.985 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.471 0.179 0.600 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.424 -0.383 1.978 1.00 0.00 H new ATOM 253 N ASP A 16 -1.732 3.770 -4.209 1.00 0.00 N ATOM 254 CA ASP A 16 -2.988 3.589 -4.988 1.00 0.00 C ATOM 255 C ASP A 16 -3.614 2.143 -4.973 1.00 0.00 C ATOM 256 O ASP A 16 -4.694 1.931 -5.531 1.00 0.00 O ATOM 257 CB ASP A 16 -2.668 3.989 -6.450 1.00 0.00 C ATOM 258 CG ASP A 16 -2.447 5.481 -6.701 1.00 0.00 C ATOM 259 OD1 ASP A 16 -1.358 5.975 -6.971 1.00 0.00 O ATOM 260 OD2 ASP A 16 -3.599 6.200 -6.598 1.00 0.00 O ATOM 0 H ASP A 16 -0.886 3.743 -4.779 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.745 4.212 -4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.774 3.451 -6.766 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.486 3.650 -7.086 1.00 0.00 H new ATOM 266 N TYR A 17 -2.975 1.181 -4.292 1.00 0.00 N ATOM 267 CA TYR A 17 -3.611 -0.059 -3.814 1.00 0.00 C ATOM 268 C TYR A 17 -4.162 0.200 -2.377 1.00 0.00 C ATOM 269 O TYR A 17 -5.349 -0.046 -2.175 1.00 0.00 O ATOM 270 CB TYR A 17 -2.600 -1.249 -3.952 1.00 0.00 C ATOM 271 CG TYR A 17 -2.638 -2.359 -2.879 1.00 0.00 C ATOM 272 CD1 TYR A 17 -3.731 -3.227 -2.796 1.00 0.00 C ATOM 273 CD2 TYR A 17 -1.662 -2.386 -1.875 1.00 0.00 C ATOM 274 CE1 TYR A 17 -3.856 -4.092 -1.711 1.00 0.00 C ATOM 275 CE2 TYR A 17 -1.792 -3.249 -0.790 1.00 0.00 C ATOM 276 CZ TYR A 17 -2.891 -4.101 -0.709 1.00 0.00 C ATOM 277 OH TYR A 17 -3.041 -4.936 0.365 1.00 0.00 O ATOM 0 H TYR A 17 -1.985 1.242 -4.053 1.00 0.00 H new ATOM 0 HA TYR A 17 -4.470 -0.354 -4.417 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.765 -1.717 -4.923 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.593 -0.832 -3.966 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.480 -3.227 -3.574 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.804 -1.734 -1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.704 -4.757 -1.648 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.042 -3.258 -0.013 1.00 0.00 H new ATOM 0 HH TYR A 17 -2.282 -4.824 0.975 1.00 0.00 H new ATOM 287 N VAL A 18 -3.368 0.689 -1.396 1.00 0.00 N ATOM 288 CA VAL A 18 -3.876 0.898 0.002 1.00 0.00 C ATOM 289 C VAL A 18 -5.165 1.734 0.158 1.00 0.00 C ATOM 290 O VAL A 18 -6.057 1.331 0.902 1.00 0.00 O ATOM 291 CB VAL A 18 -2.731 1.529 0.854 1.00 0.00 C ATOM 292 CG1 VAL A 18 -2.504 3.040 0.763 1.00 0.00 C ATOM 293 CG2 VAL A 18 -2.945 1.279 2.343 1.00 0.00 C ATOM 0 H VAL A 18 -2.390 0.945 -1.531 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.167 -0.093 0.351 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.868 1.031 0.413 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.675 3.323 1.412 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.268 3.311 -0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.407 3.563 1.078 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.130 1.731 2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.892 1.721 2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.966 0.206 2.532 1.00 0.00 H new ATOM 303 N ASP A 19 -5.234 2.900 -0.486 1.00 0.00 N ATOM 304 CA ASP A 19 -6.345 3.849 -0.251 1.00 0.00 C ATOM 305 C ASP A 19 -7.702 3.370 -0.921 1.00 0.00 C ATOM 306 O ASP A 19 -8.806 3.573 -0.418 1.00 0.00 O ATOM 307 CB ASP A 19 -5.873 5.222 -0.749 1.00 0.00 C ATOM 308 CG ASP A 19 -6.782 6.390 -0.375 1.00 0.00 C ATOM 309 OD1 ASP A 19 -6.793 6.918 0.731 1.00 0.00 O ATOM 310 OD2 ASP A 19 -7.587 6.771 -1.405 1.00 0.00 O ATOM 0 H ASP A 19 -4.546 3.216 -1.169 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.584 3.906 0.811 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.877 5.414 -0.350 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.780 5.186 -1.834 1.00 0.00 H new ATOM 316 N ARG A 20 -7.524 2.685 -2.050 1.00 0.00 N ATOM 317 CA ARG A 20 -8.482 1.861 -2.778 1.00 0.00 C ATOM 318 C ARG A 20 -8.954 0.564 -2.053 1.00 0.00 C ATOM 319 O ARG A 20 -10.158 0.311 -2.006 1.00 0.00 O ATOM 320 CB ARG A 20 -7.665 1.623 -4.083 1.00 0.00 C ATOM 321 CG ARG A 20 -8.437 0.927 -5.226 1.00 0.00 C ATOM 322 CD ARG A 20 -7.543 0.714 -6.458 1.00 0.00 C ATOM 323 NE ARG A 20 -8.325 0.053 -7.536 1.00 0.00 N ATOM 324 CZ ARG A 20 -7.876 -0.201 -8.765 1.00 0.00 C ATOM 325 NH1 ARG A 20 -6.657 0.070 -9.162 1.00 0.00 N ATOM 326 NH2 ARG A 20 -8.693 -0.747 -9.618 1.00 0.00 N ATOM 0 H ARG A 20 -6.619 2.696 -2.520 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.457 2.327 -2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.301 2.585 -4.445 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.789 1.022 -3.839 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.816 -0.034 -4.879 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.302 1.529 -5.502 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.158 1.671 -6.810 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.681 0.101 -6.193 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.281 -0.228 -7.318 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.994 0.499 -8.516 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.371 -0.148 -10.117 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.649 -0.969 -9.339 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.378 -0.953 -10.566 1.00 0.00 H new ATOM 340 N PHE A 21 -8.040 -0.228 -1.469 1.00 0.00 N ATOM 341 CA PHE A 21 -8.349 -1.286 -0.477 1.00 0.00 C ATOM 342 C PHE A 21 -9.072 -0.766 0.809 1.00 0.00 C ATOM 343 O PHE A 21 -10.054 -1.367 1.246 1.00 0.00 O ATOM 344 CB PHE A 21 -6.988 -1.958 -0.126 1.00 0.00 C ATOM 345 CG PHE A 21 -7.084 -3.341 0.530 1.00 0.00 C ATOM 346 CD1 PHE A 21 -7.373 -4.471 -0.244 1.00 0.00 C ATOM 347 CD2 PHE A 21 -6.849 -3.490 1.900 1.00 0.00 C ATOM 348 CE1 PHE A 21 -7.423 -5.732 0.346 1.00 0.00 C ATOM 349 CE2 PHE A 21 -6.899 -4.752 2.489 1.00 0.00 C ATOM 350 CZ PHE A 21 -7.185 -5.872 1.711 1.00 0.00 C ATOM 0 H PHE A 21 -7.043 -0.154 -1.673 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.059 -1.990 -0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.401 -2.049 -1.040 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.437 -1.296 0.542 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.558 -4.365 -1.303 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.628 -2.623 2.505 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.646 -6.601 -0.255 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.716 -4.862 3.548 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.222 -6.850 2.167 1.00 0.00 H new ATOM 360 N TYR A 22 -8.598 0.353 1.383 1.00 0.00 N ATOM 361 CA TYR A 22 -9.244 1.017 2.545 1.00 0.00 C ATOM 362 C TYR A 22 -10.631 1.674 2.263 1.00 0.00 C ATOM 363 O TYR A 22 -11.487 1.597 3.140 1.00 0.00 O ATOM 364 CB TYR A 22 -8.214 2.043 3.101 1.00 0.00 C ATOM 365 CG TYR A 22 -8.562 2.668 4.465 1.00 0.00 C ATOM 366 CD1 TYR A 22 -8.368 1.940 5.644 1.00 0.00 C ATOM 367 CD2 TYR A 22 -9.063 3.973 4.539 1.00 0.00 C ATOM 368 CE1 TYR A 22 -8.662 2.513 6.880 1.00 0.00 C ATOM 369 CE2 TYR A 22 -9.357 4.543 5.776 1.00 0.00 C ATOM 370 CZ TYR A 22 -9.151 3.815 6.945 1.00 0.00 C ATOM 371 OH TYR A 22 -9.408 4.391 8.160 1.00 0.00 O ATOM 0 H TYR A 22 -7.756 0.829 1.059 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.495 0.250 3.278 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -7.246 1.549 3.185 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.100 2.846 2.373 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.989 0.930 5.596 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.222 4.540 3.634 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.511 1.947 7.787 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.745 5.550 5.828 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.743 5.302 8.026 1.00 0.00 H new ATOM 381 N LYS A 23 -10.893 2.280 1.098 1.00 0.00 N ATOM 382 CA LYS A 23 -12.256 2.673 0.674 1.00 0.00 C ATOM 383 C LYS A 23 -13.123 1.509 0.073 1.00 0.00 C ATOM 384 O LYS A 23 -14.348 1.601 0.116 1.00 0.00 O ATOM 385 CB LYS A 23 -12.097 3.842 -0.312 1.00 0.00 C ATOM 386 CG LYS A 23 -13.363 4.603 -0.797 1.00 0.00 C ATOM 387 CD LYS A 23 -14.181 5.376 0.273 1.00 0.00 C ATOM 388 CE LYS A 23 -15.301 4.533 0.914 1.00 0.00 C ATOM 389 NZ LYS A 23 -16.033 5.270 1.979 1.00 0.00 N ATOM 0 H LYS A 23 -10.170 2.515 0.418 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.822 2.968 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.432 4.572 0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.586 3.459 -1.195 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.057 5.313 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.027 3.883 -1.275 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.506 5.724 1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.620 6.262 -0.186 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.005 4.224 0.142 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.871 3.625 1.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.481 4.590 2.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.366 5.866 2.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.764 5.870 1.546 1.00 0.00 H new ATOM 403 N THR A 24 -12.540 0.413 -0.438 1.00 0.00 N ATOM 404 CA THR A 24 -13.259 -0.885 -0.630 1.00 0.00 C ATOM 405 C THR A 24 -13.721 -1.531 0.723 1.00 0.00 C ATOM 406 O THR A 24 -14.900 -1.855 0.880 1.00 0.00 O ATOM 407 CB THR A 24 -12.368 -1.837 -1.467 1.00 0.00 C ATOM 408 OG1 THR A 24 -11.998 -1.246 -2.711 1.00 0.00 O ATOM 409 CG2 THR A 24 -13.010 -3.179 -1.846 1.00 0.00 C ATOM 0 H THR A 24 -11.564 0.387 -0.732 1.00 0.00 H new ATOM 0 HA THR A 24 -14.182 -0.693 -1.177 1.00 0.00 H new ATOM 0 HB THR A 24 -11.524 -2.015 -0.801 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.087 -0.892 -2.647 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.303 -3.769 -2.430 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.276 -3.724 -0.940 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.908 -2.999 -2.438 1.00 0.00 H new ATOM 417 N LEU A 25 -12.834 -1.660 1.718 1.00 0.00 N ATOM 418 CA LEU A 25 -13.200 -2.026 3.101 1.00 0.00 C ATOM 419 C LEU A 25 -14.022 -0.937 3.860 1.00 0.00 C ATOM 420 O LEU A 25 -14.875 -1.340 4.649 1.00 0.00 O ATOM 421 CB LEU A 25 -11.881 -2.390 3.827 1.00 0.00 C ATOM 422 CG LEU A 25 -12.089 -3.036 5.226 1.00 0.00 C ATOM 423 CD1 LEU A 25 -11.136 -4.217 5.440 1.00 0.00 C ATOM 424 CD2 LEU A 25 -11.957 -2.001 6.356 1.00 0.00 C ATOM 0 H LEU A 25 -11.833 -1.513 1.589 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.884 -2.874 3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.311 -3.077 3.202 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.279 -1.488 3.940 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.108 -3.421 5.257 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.306 -4.647 6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.318 -4.974 4.678 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.105 -3.870 5.368 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -12.109 -2.491 7.318 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.962 -1.557 6.328 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.707 -1.221 6.224 1.00 0.00 H new ATOM 436 N ARG A 26 -13.899 0.388 3.630 1.00 0.00 N ATOM 437 CA ARG A 26 -14.949 1.354 4.047 1.00 0.00 C ATOM 438 C ARG A 26 -16.050 1.626 2.959 1.00 0.00 C ATOM 439 O ARG A 26 -16.755 2.637 2.989 1.00 0.00 O ATOM 440 CB ARG A 26 -14.231 2.635 4.566 1.00 0.00 C ATOM 441 CG ARG A 26 -13.433 2.382 5.874 1.00 0.00 C ATOM 442 CD ARG A 26 -13.086 3.636 6.690 1.00 0.00 C ATOM 443 NE ARG A 26 -12.699 3.187 8.058 1.00 0.00 N ATOM 444 CZ ARG A 26 -12.586 3.973 9.124 1.00 0.00 C ATOM 445 NH1 ARG A 26 -12.569 5.279 9.058 1.00 0.00 N ATOM 446 NH2 ARG A 26 -12.486 3.408 10.292 1.00 0.00 N ATOM 0 H ARG A 26 -13.097 0.813 3.165 1.00 0.00 H new ATOM 0 HA ARG A 26 -15.538 0.918 4.854 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -13.553 3.004 3.797 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -14.971 3.416 4.741 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -14.010 1.707 6.506 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -12.506 1.867 5.620 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -12.269 4.185 6.221 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -13.940 4.312 6.736 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.505 2.194 8.187 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.645 5.745 8.154 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.480 5.832 9.911 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.496 2.391 10.369 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.398 3.982 11.130 1.00 0.00 H new ATOM 460 N ALA A 27 -16.285 0.637 2.090 1.00 0.00 N ATOM 461 CA ALA A 27 -17.619 0.216 1.649 1.00 0.00 C ATOM 462 C ALA A 27 -18.127 -1.112 2.309 1.00 0.00 C ATOM 463 O ALA A 27 -19.343 -1.190 2.500 1.00 0.00 O ATOM 464 CB ALA A 27 -17.567 0.110 0.112 1.00 0.00 C ATOM 0 H ALA A 27 -15.534 0.094 1.663 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.349 0.957 1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -18.541 -0.202 -0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -17.308 1.081 -0.311 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -16.815 -0.624 -0.177 1.00 0.00 H new ATOM 470 N GLU A 28 -17.306 -2.119 2.724 1.00 0.00 N ATOM 471 CA GLU A 28 -17.820 -3.269 3.516 1.00 0.00 C ATOM 472 C GLU A 28 -18.139 -2.873 5.016 1.00 0.00 C ATOM 473 O GLU A 28 -19.150 -3.333 5.549 1.00 0.00 O ATOM 474 CB GLU A 28 -16.870 -4.478 3.288 1.00 0.00 C ATOM 475 CG GLU A 28 -15.700 -4.624 4.252 1.00 0.00 C ATOM 476 CD GLU A 28 -14.667 -5.686 3.883 1.00 0.00 C ATOM 477 OE1 GLU A 28 -13.668 -5.466 3.205 1.00 0.00 O ATOM 478 OE2 GLU A 28 -14.979 -6.910 4.389 1.00 0.00 O ATOM 0 H GLU A 28 -16.306 -2.156 2.527 1.00 0.00 H new ATOM 0 HA GLU A 28 -18.802 -3.588 3.167 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -17.464 -5.390 3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -16.470 -4.410 2.276 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -15.194 -3.662 4.328 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -16.095 -4.856 5.241 1.00 0.00 H new ATOM 486 N GLN A 29 -17.370 -1.968 5.662 1.00 0.00 N ATOM 487 CA GLN A 29 -17.825 -1.193 6.841 1.00 0.00 C ATOM 488 C GLN A 29 -18.866 -0.049 6.540 1.00 0.00 C ATOM 489 O GLN A 29 -19.621 0.295 7.452 1.00 0.00 O ATOM 490 CB GLN A 29 -16.619 -0.484 7.528 1.00 0.00 C ATOM 491 CG GLN A 29 -15.432 -1.330 8.041 1.00 0.00 C ATOM 492 CD GLN A 29 -14.434 -0.557 8.928 1.00 0.00 C ATOM 493 OE1 GLN A 29 -13.724 -1.255 9.779 1.00 0.00 O flip ATOM 494 NE2 GLN A 29 -14.269 0.665 8.872 1.00 0.00 N flip ATOM 0 H GLN A 29 -16.413 -1.753 5.380 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.306 -1.946 7.465 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -16.221 0.243 6.820 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.010 0.078 8.376 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -15.822 -2.176 8.607 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -14.896 -1.739 7.184 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.814 1.224 8.215 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.588 1.116 9.483 1.00 0.00 H new ATOM 503 N ALA A 30 -18.807 0.638 5.366 1.00 0.00 N ATOM 504 CA ALA A 30 -19.337 2.024 5.133 1.00 0.00 C ATOM 505 C ALA A 30 -18.553 3.110 5.965 1.00 0.00 C ATOM 506 O ALA A 30 -17.828 3.913 5.367 1.00 0.00 O ATOM 507 CB ALA A 30 -20.871 2.064 5.357 1.00 0.00 C ATOM 0 H ALA A 30 -18.380 0.239 4.530 1.00 0.00 H new ATOM 0 HA ALA A 30 -19.162 2.287 4.090 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -21.238 3.076 5.184 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -21.358 1.378 4.664 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -21.097 1.766 6.381 1.00 0.00 H new ATOM 513 N SER A 31 -18.657 3.128 7.309 1.00 0.00 N ATOM 514 CA SER A 31 -17.793 3.969 8.184 1.00 0.00 C ATOM 515 C SER A 31 -16.730 3.093 8.910 1.00 0.00 C ATOM 516 O SER A 31 -16.646 2.956 10.131 1.00 0.00 O ATOM 517 CB SER A 31 -18.731 4.720 9.158 1.00 0.00 C ATOM 518 OG SER A 31 -17.976 5.456 10.120 1.00 0.00 O ATOM 519 OXT SER A 31 -15.853 2.514 8.043 1.00 0.00 O ATOM 0 H SER A 31 -19.336 2.566 7.823 1.00 0.00 H new ATOM 0 HA SER A 31 -17.222 4.697 7.607 1.00 0.00 H new ATOM 0 HB2 SER A 31 -19.376 5.398 8.599 1.00 0.00 H new ATOM 0 HB3 SER A 31 -19.381 4.008 9.666 1.00 0.00 H new ATOM 0 HG SER A 31 -17.354 4.853 10.578 1.00 0.00 H new TER 526 SER A 31