USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 251 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 3 MET CE :methyl 150:sc= -0.7 (180deg=-2.59!) USER MOD Set 1.2: A 12 MET CE :methyl 178:sc= -0.652 (180deg=-0.708) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 138:sc= 0.0586 (180deg=-0.292) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.39 K(o=-0.39,f=-1.3) USER MOD Single : A 11 GLN : amide:sc= -0.0295 X(o=-0.03,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 120:sc= -0.377 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.802 0.632 8.623 1.00 0.00 N ATOM 2 CA MET A 1 -4.576 1.185 7.982 1.00 0.00 C ATOM 3 C MET A 1 -3.428 0.184 8.127 1.00 0.00 C ATOM 4 O MET A 1 -3.387 -0.599 9.055 1.00 0.00 O ATOM 5 CB MET A 1 -4.194 2.501 8.664 1.00 0.00 C ATOM 6 CG MET A 1 -3.877 2.238 10.138 1.00 0.00 C ATOM 7 SD MET A 1 -5.093 3.085 11.178 1.00 0.00 S ATOM 8 CE MET A 1 -4.739 2.191 12.712 1.00 0.00 C ATOM 0 H1 MET A 1 -6.284 1.383 9.157 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.441 0.264 7.890 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.538 -0.138 9.271 1.00 0.00 H new ATOM 0 HA MET A 1 -4.769 1.365 6.924 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.330 2.942 8.168 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.011 3.218 8.579 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.894 1.167 10.339 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.873 2.591 10.374 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.389 2.559 13.506 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.917 1.126 12.562 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.698 2.348 12.993 1.00 0.00 H new ATOM 20 N CYS A 2 -2.493 0.201 7.215 1.00 0.00 N ATOM 21 CA CYS A 2 -1.350 -0.750 7.300 1.00 0.00 C ATOM 22 C CYS A 2 -0.056 0.028 7.593 1.00 0.00 C ATOM 23 O CYS A 2 0.054 0.690 8.606 1.00 0.00 O ATOM 24 CB CYS A 2 -1.237 -1.514 5.978 1.00 0.00 C ATOM 25 SG CYS A 2 -0.164 -2.955 6.199 1.00 0.00 S ATOM 0 H CYS A 2 -2.473 0.833 6.415 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.513 -1.464 8.107 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.225 -1.831 5.644 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.833 -0.862 5.203 1.00 0.00 H new ATOM 30 N MET A 3 0.927 -0.044 6.731 1.00 0.00 N ATOM 31 CA MET A 3 2.194 0.695 6.990 1.00 0.00 C ATOM 32 C MET A 3 2.229 1.965 6.125 1.00 0.00 C ATOM 33 O MET A 3 1.195 2.478 5.744 1.00 0.00 O ATOM 34 CB MET A 3 3.379 -0.229 6.661 1.00 0.00 C ATOM 35 CG MET A 3 3.739 -0.125 5.176 1.00 0.00 C ATOM 36 SD MET A 3 4.419 -1.700 4.610 1.00 0.00 S ATOM 37 CE MET A 3 3.658 -1.679 2.970 1.00 0.00 C ATOM 0 H MET A 3 0.905 -0.581 5.864 1.00 0.00 H new ATOM 0 HA MET A 3 2.257 0.993 8.037 1.00 0.00 H new ATOM 0 HB2 MET A 3 4.241 0.043 7.271 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.125 -1.260 6.909 1.00 0.00 H new ATOM 0 HG2 MET A 3 2.854 0.132 4.593 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.465 0.673 5.022 1.00 0.00 H new ATOM 0 HE1 MET A 3 4.297 -2.212 2.266 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.683 -2.164 3.015 1.00 0.00 H new ATOM 0 HE3 MET A 3 3.535 -0.648 2.639 1.00 0.00 H new ATOM 47 N PRO A 4 3.419 2.432 5.842 1.00 0.00 N ATOM 48 CA PRO A 4 3.520 3.653 5.012 1.00 0.00 C ATOM 49 C PRO A 4 4.057 3.311 3.621 1.00 0.00 C ATOM 50 O PRO A 4 4.012 2.175 3.188 1.00 0.00 O ATOM 51 CB PRO A 4 4.507 4.548 5.764 1.00 0.00 C ATOM 52 CG PRO A 4 5.350 3.611 6.650 1.00 0.00 C ATOM 53 CD PRO A 4 4.555 2.303 6.788 1.00 0.00 C ATOM 0 HA PRO A 4 2.554 4.136 4.863 1.00 0.00 H new ATOM 0 HB2 PRO A 4 5.140 5.099 5.069 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.980 5.286 6.369 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.325 3.426 6.200 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.530 4.060 7.627 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.174 1.439 6.544 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.202 2.164 7.810 1.00 0.00 H new ATOM 61 N CYS A 5 4.562 4.286 2.915 1.00 0.00 N ATOM 62 CA CYS A 5 5.099 4.022 1.556 1.00 0.00 C ATOM 63 C CYS A 5 6.079 5.130 1.166 1.00 0.00 C ATOM 64 O CYS A 5 6.301 6.066 1.909 1.00 0.00 O ATOM 65 CB CYS A 5 3.949 3.989 0.549 1.00 0.00 C ATOM 66 SG CYS A 5 3.371 2.288 0.343 1.00 0.00 S ATOM 0 H CYS A 5 4.625 5.256 3.225 1.00 0.00 H new ATOM 0 HA CYS A 5 5.615 3.062 1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.132 4.622 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.280 4.390 -0.409 1.00 0.00 H new ATOM 71 N PHE A 6 6.660 5.033 0.001 1.00 0.00 N ATOM 72 CA PHE A 6 7.620 6.082 -0.445 1.00 0.00 C ATOM 73 C PHE A 6 7.017 6.845 -1.626 1.00 0.00 C ATOM 74 O PHE A 6 5.836 6.760 -1.896 1.00 0.00 O ATOM 75 CB PHE A 6 8.931 5.427 -0.884 1.00 0.00 C ATOM 76 CG PHE A 6 9.473 4.566 0.232 1.00 0.00 C ATOM 77 CD1 PHE A 6 9.889 5.153 1.432 1.00 0.00 C ATOM 78 CD2 PHE A 6 9.564 3.180 0.062 1.00 0.00 C ATOM 79 CE1 PHE A 6 10.394 4.353 2.465 1.00 0.00 C ATOM 80 CE2 PHE A 6 10.071 2.380 1.094 1.00 0.00 C ATOM 81 CZ PHE A 6 10.485 2.967 2.295 1.00 0.00 C ATOM 0 H PHE A 6 6.511 4.272 -0.661 1.00 0.00 H new ATOM 0 HA PHE A 6 7.817 6.769 0.378 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.765 4.821 -1.775 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.659 6.193 -1.151 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.821 6.223 1.562 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.243 2.727 -0.865 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.713 4.806 3.392 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.142 1.310 0.963 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.875 2.350 3.091 1.00 0.00 H new ATOM 91 N THR A 7 7.824 7.583 -2.338 1.00 0.00 N ATOM 92 CA THR A 7 7.301 8.345 -3.508 1.00 0.00 C ATOM 93 C THR A 7 7.873 7.745 -4.793 1.00 0.00 C ATOM 94 O THR A 7 7.860 8.363 -5.840 1.00 0.00 O ATOM 95 CB THR A 7 7.727 9.811 -3.396 1.00 0.00 C ATOM 96 OG1 THR A 7 7.793 10.178 -2.025 1.00 0.00 O ATOM 97 CG2 THR A 7 6.712 10.699 -4.119 1.00 0.00 C ATOM 0 H THR A 7 8.823 7.691 -2.160 1.00 0.00 H new ATOM 0 HA THR A 7 6.213 8.286 -3.527 1.00 0.00 H new ATOM 0 HB THR A 7 8.707 9.941 -3.855 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.067 11.116 -1.950 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.018 11.742 -4.038 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.665 10.416 -5.171 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.729 10.573 -3.665 1.00 0.00 H new ATOM 105 N THR A 8 8.380 6.545 -4.720 1.00 0.00 N ATOM 106 CA THR A 8 8.960 5.900 -5.932 1.00 0.00 C ATOM 107 C THR A 8 8.902 4.378 -5.773 1.00 0.00 C ATOM 108 O THR A 8 8.222 3.863 -4.908 1.00 0.00 O ATOM 109 CB THR A 8 10.417 6.348 -6.090 1.00 0.00 C ATOM 110 OG1 THR A 8 11.009 6.484 -4.807 1.00 0.00 O ATOM 111 CG2 THR A 8 10.467 7.691 -6.821 1.00 0.00 C ATOM 0 H THR A 8 8.418 5.982 -3.871 1.00 0.00 H new ATOM 0 HA THR A 8 8.392 6.192 -6.815 1.00 0.00 H new ATOM 0 HB THR A 8 10.964 5.604 -6.668 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.942 6.769 -4.906 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.504 8.007 -6.932 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.013 7.586 -7.806 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.920 8.438 -6.247 1.00 0.00 H new ATOM 119 N ASP A 9 9.608 3.652 -6.598 1.00 0.00 N ATOM 120 CA ASP A 9 9.588 2.165 -6.489 1.00 0.00 C ATOM 121 C ASP A 9 8.240 1.633 -6.978 1.00 0.00 C ATOM 122 O ASP A 9 7.267 2.357 -7.052 1.00 0.00 O ATOM 123 CB ASP A 9 9.801 1.752 -5.031 1.00 0.00 C ATOM 124 CG ASP A 9 11.112 0.976 -4.906 1.00 0.00 C ATOM 125 OD1 ASP A 9 11.280 0.014 -5.639 1.00 0.00 O ATOM 126 OD2 ASP A 9 11.926 1.355 -4.080 1.00 0.00 O ATOM 0 H ASP A 9 10.197 4.025 -7.342 1.00 0.00 H new ATOM 0 HA ASP A 9 10.387 1.749 -7.103 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.827 2.635 -4.392 1.00 0.00 H new ATOM 0 HB3 ASP A 9 8.968 1.136 -4.691 1.00 0.00 H new ATOM 131 N HIS A 10 8.174 0.374 -7.316 1.00 0.00 N ATOM 132 CA HIS A 10 6.888 -0.199 -7.802 1.00 0.00 C ATOM 133 C HIS A 10 6.464 -1.357 -6.894 1.00 0.00 C ATOM 134 O HIS A 10 5.296 -1.672 -6.780 1.00 0.00 O ATOM 135 CB HIS A 10 7.066 -0.710 -9.234 1.00 0.00 C ATOM 136 CG HIS A 10 7.763 0.338 -10.058 1.00 0.00 C ATOM 137 ND1 HIS A 10 9.135 0.527 -10.008 1.00 0.00 N ATOM 138 CD2 HIS A 10 7.291 1.260 -10.960 1.00 0.00 C ATOM 139 CE1 HIS A 10 9.440 1.526 -10.857 1.00 0.00 C ATOM 140 NE2 HIS A 10 8.351 2.009 -11.464 1.00 0.00 N ATOM 0 H HIS A 10 8.955 -0.281 -7.276 1.00 0.00 H new ATOM 0 HA HIS A 10 6.119 0.573 -7.784 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.647 -1.632 -9.233 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.095 -0.945 -9.671 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.255 1.385 -11.236 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.442 1.892 -11.027 1.00 0.00 H new ATOM 0 HE2 HIS A 10 8.306 2.764 -12.149 1.00 0.00 H new ATOM 148 N GLN A 11 7.402 -1.994 -6.247 1.00 0.00 N ATOM 149 CA GLN A 11 7.047 -3.129 -5.349 1.00 0.00 C ATOM 150 C GLN A 11 6.683 -2.591 -3.964 1.00 0.00 C ATOM 151 O GLN A 11 6.577 -3.332 -3.007 1.00 0.00 O ATOM 152 CB GLN A 11 8.239 -4.081 -5.229 1.00 0.00 C ATOM 153 CG GLN A 11 7.953 -5.358 -6.019 1.00 0.00 C ATOM 154 CD GLN A 11 8.174 -6.576 -5.119 1.00 0.00 C ATOM 155 OE1 GLN A 11 9.024 -7.400 -5.391 1.00 0.00 O ATOM 156 NE2 GLN A 11 7.440 -6.724 -4.051 1.00 0.00 N ATOM 0 H GLN A 11 8.397 -1.778 -6.301 1.00 0.00 H new ATOM 0 HA GLN A 11 6.195 -3.666 -5.766 1.00 0.00 H new ATOM 0 HB2 GLN A 11 9.141 -3.601 -5.608 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.422 -4.322 -4.182 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.928 -5.347 -6.389 1.00 0.00 H new ATOM 0 HG3 GLN A 11 8.606 -5.413 -6.890 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.726 -6.032 -3.823 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.580 -7.532 -3.444 1.00 0.00 H new ATOM 165 N MET A 12 6.489 -1.307 -3.849 1.00 0.00 N ATOM 166 CA MET A 12 6.131 -0.724 -2.527 1.00 0.00 C ATOM 167 C MET A 12 4.641 -0.933 -2.271 1.00 0.00 C ATOM 168 O MET A 12 4.245 -1.665 -1.386 1.00 0.00 O ATOM 169 CB MET A 12 6.431 0.776 -2.537 1.00 0.00 C ATOM 170 CG MET A 12 6.413 1.323 -1.106 1.00 0.00 C ATOM 171 SD MET A 12 7.596 0.411 -0.082 1.00 0.00 S ATOM 172 CE MET A 12 6.424 -0.122 1.191 1.00 0.00 C ATOM 0 H MET A 12 6.563 -0.636 -4.614 1.00 0.00 H new ATOM 0 HA MET A 12 6.712 -1.211 -1.744 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.405 0.958 -2.992 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.692 1.299 -3.144 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.664 2.384 -1.110 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.411 1.234 -0.686 1.00 0.00 H new ATOM 0 HE1 MET A 12 6.940 -0.743 1.924 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.004 0.752 1.688 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.622 -0.697 0.729 1.00 0.00 H new ATOM 182 N ALA A 13 3.815 -0.284 -3.040 1.00 0.00 N ATOM 183 CA ALA A 13 2.343 -0.427 -2.853 1.00 0.00 C ATOM 184 C ALA A 13 1.916 -1.869 -3.147 1.00 0.00 C ATOM 185 O ALA A 13 0.789 -2.249 -2.905 1.00 0.00 O ATOM 186 CB ALA A 13 1.617 0.521 -3.808 1.00 0.00 C ATOM 0 H ALA A 13 4.096 0.343 -3.794 1.00 0.00 H new ATOM 0 HA ALA A 13 2.087 -0.181 -1.823 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.540 0.419 -3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.913 1.548 -3.596 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.879 0.273 -4.836 1.00 0.00 H new ATOM 192 N ARG A 14 2.798 -2.675 -3.670 1.00 0.00 N ATOM 193 CA ARG A 14 2.419 -4.084 -3.975 1.00 0.00 C ATOM 194 C ARG A 14 2.187 -4.850 -2.669 1.00 0.00 C ATOM 195 O ARG A 14 1.420 -5.792 -2.620 1.00 0.00 O ATOM 196 CB ARG A 14 3.537 -4.759 -4.770 1.00 0.00 C ATOM 197 CG ARG A 14 2.972 -5.973 -5.508 1.00 0.00 C ATOM 198 CD ARG A 14 3.505 -7.255 -4.866 1.00 0.00 C ATOM 199 NE ARG A 14 4.580 -7.829 -5.724 1.00 0.00 N ATOM 200 CZ ARG A 14 4.277 -8.403 -6.855 1.00 0.00 C ATOM 201 NH1 ARG A 14 3.892 -9.650 -6.870 1.00 0.00 N ATOM 202 NH2 ARG A 14 4.358 -7.730 -7.970 1.00 0.00 N ATOM 0 H ARG A 14 3.759 -2.422 -3.898 1.00 0.00 H new ATOM 0 HA ARG A 14 1.503 -4.088 -4.565 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.969 -4.055 -5.482 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.340 -5.068 -4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.883 -5.960 -5.470 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.255 -5.936 -6.560 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.894 -7.042 -3.871 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.697 -7.977 -4.744 1.00 0.00 H new ATOM 0 HE ARG A 14 5.554 -7.773 -5.426 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.828 -10.175 -5.998 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.655 -10.100 -7.754 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.658 -6.755 -7.957 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.121 -8.179 -8.855 1.00 0.00 H new ATOM 216 N LYS A 15 2.840 -4.455 -1.611 1.00 0.00 N ATOM 217 CA LYS A 15 2.649 -5.167 -0.313 1.00 0.00 C ATOM 218 C LYS A 15 1.589 -4.436 0.512 1.00 0.00 C ATOM 219 O LYS A 15 0.745 -5.048 1.136 1.00 0.00 O ATOM 220 CB LYS A 15 3.968 -5.213 0.483 1.00 0.00 C ATOM 221 CG LYS A 15 5.123 -4.634 -0.345 1.00 0.00 C ATOM 222 CD LYS A 15 6.431 -4.762 0.440 1.00 0.00 C ATOM 223 CE LYS A 15 6.996 -3.367 0.725 1.00 0.00 C ATOM 224 NZ LYS A 15 8.196 -3.487 1.602 1.00 0.00 N ATOM 0 H LYS A 15 3.495 -3.674 -1.587 1.00 0.00 H new ATOM 0 HA LYS A 15 2.328 -6.188 -0.519 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.859 -4.648 1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.194 -6.242 0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.204 -5.163 -1.295 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.928 -3.587 -0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.255 -5.293 1.376 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.153 -5.349 -0.129 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.263 -2.873 -0.209 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.240 -2.748 1.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.580 -2.540 1.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.927 -3.942 2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.919 -4.063 1.125 1.00 0.00 H new ATOM 238 N CYS A 16 1.621 -3.133 0.517 1.00 0.00 N ATOM 239 CA CYS A 16 0.610 -2.368 1.297 1.00 0.00 C ATOM 240 C CYS A 16 -0.787 -2.714 0.775 1.00 0.00 C ATOM 241 O CYS A 16 -1.670 -3.075 1.527 1.00 0.00 O ATOM 242 CB CYS A 16 0.868 -0.870 1.130 1.00 0.00 C ATOM 243 SG CYS A 16 0.677 -0.046 2.728 1.00 0.00 S ATOM 0 H CYS A 16 2.303 -2.565 0.015 1.00 0.00 H new ATOM 0 HA CYS A 16 0.680 -2.628 2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.872 -0.704 0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.171 -0.448 0.405 1.00 0.00 H new ATOM 248 N ASP A 17 -0.985 -2.620 -0.511 1.00 0.00 N ATOM 249 CA ASP A 17 -2.315 -2.957 -1.090 1.00 0.00 C ATOM 250 C ASP A 17 -2.742 -4.330 -0.574 1.00 0.00 C ATOM 251 O ASP A 17 -3.816 -4.498 -0.035 1.00 0.00 O ATOM 252 CB ASP A 17 -2.205 -3.014 -2.613 1.00 0.00 C ATOM 253 CG ASP A 17 -3.600 -3.144 -3.222 1.00 0.00 C ATOM 254 OD1 ASP A 17 -4.516 -3.476 -2.487 1.00 0.00 O ATOM 255 OD2 ASP A 17 -3.732 -2.910 -4.412 1.00 0.00 O ATOM 0 H ASP A 17 -0.281 -2.324 -1.187 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.045 -2.201 -0.802 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.716 -2.114 -2.987 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.586 -3.860 -2.912 1.00 0.00 H new ATOM 260 N ASP A 18 -1.900 -5.313 -0.737 1.00 0.00 N ATOM 261 CA ASP A 18 -2.251 -6.677 -0.253 1.00 0.00 C ATOM 262 C ASP A 18 -2.642 -6.592 1.223 1.00 0.00 C ATOM 263 O ASP A 18 -3.511 -7.302 1.688 1.00 0.00 O ATOM 264 CB ASP A 18 -1.045 -7.606 -0.409 1.00 0.00 C ATOM 265 CG ASP A 18 -1.145 -8.359 -1.736 1.00 0.00 C ATOM 266 OD1 ASP A 18 -1.731 -7.818 -2.660 1.00 0.00 O ATOM 267 OD2 ASP A 18 -0.634 -9.464 -1.807 1.00 0.00 O ATOM 0 H ASP A 18 -0.986 -5.231 -1.183 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.083 -7.072 -0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.121 -7.028 -0.376 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.008 -8.313 0.420 1.00 0.00 H new ATOM 272 N CYS A 19 -2.010 -5.720 1.960 1.00 0.00 N ATOM 273 CA CYS A 19 -2.348 -5.577 3.402 1.00 0.00 C ATOM 274 C CYS A 19 -3.864 -5.440 3.541 1.00 0.00 C ATOM 275 O CYS A 19 -4.483 -6.042 4.397 1.00 0.00 O ATOM 276 CB CYS A 19 -1.665 -4.323 3.958 1.00 0.00 C ATOM 277 SG CYS A 19 -1.341 -4.530 5.726 1.00 0.00 S ATOM 0 H CYS A 19 -1.273 -5.100 1.624 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.005 -6.450 3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.730 -4.142 3.427 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.298 -3.451 3.795 1.00 0.00 H new ATOM 282 N CYS A 20 -4.463 -4.648 2.696 1.00 0.00 N ATOM 283 CA CYS A 20 -5.938 -4.458 2.755 1.00 0.00 C ATOM 284 C CYS A 20 -6.648 -5.638 2.088 1.00 0.00 C ATOM 285 O CYS A 20 -7.735 -6.016 2.478 1.00 0.00 O ATOM 286 CB CYS A 20 -6.305 -3.162 2.030 1.00 0.00 C ATOM 287 SG CYS A 20 -6.318 -1.795 3.215 1.00 0.00 S ATOM 0 H CYS A 20 -3.990 -4.121 1.962 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.253 -4.401 3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.587 -2.962 1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.283 -3.260 1.560 1.00 0.00 H new ATOM 292 N GLY A 21 -6.050 -6.227 1.087 1.00 0.00 N ATOM 293 CA GLY A 21 -6.709 -7.380 0.409 1.00 0.00 C ATOM 294 C GLY A 21 -5.861 -7.845 -0.776 1.00 0.00 C ATOM 295 O GLY A 21 -5.323 -8.935 -0.774 1.00 0.00 O ATOM 0 H GLY A 21 -5.139 -5.962 0.712 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.842 -8.200 1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.702 -7.091 0.065 1.00 0.00 H new ATOM 299 N GLY A 22 -5.740 -7.035 -1.793 1.00 0.00 N ATOM 300 CA GLY A 22 -4.930 -7.438 -2.973 1.00 0.00 C ATOM 301 C GLY A 22 -4.926 -6.310 -4.005 1.00 0.00 C ATOM 302 O GLY A 22 -5.394 -5.218 -3.747 1.00 0.00 O ATOM 0 H GLY A 22 -6.168 -6.111 -1.856 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.910 -7.666 -2.665 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.340 -8.346 -3.414 1.00 0.00 H new ATOM 306 N LYS A 23 -4.399 -6.563 -5.171 1.00 0.00 N ATOM 307 CA LYS A 23 -4.362 -5.504 -6.218 1.00 0.00 C ATOM 308 C LYS A 23 -5.776 -4.978 -6.467 1.00 0.00 C ATOM 309 O LYS A 23 -6.668 -5.716 -6.835 1.00 0.00 O ATOM 310 CB LYS A 23 -3.799 -6.090 -7.514 1.00 0.00 C ATOM 311 CG LYS A 23 -2.420 -6.697 -7.245 1.00 0.00 C ATOM 312 CD LYS A 23 -2.076 -7.697 -8.351 1.00 0.00 C ATOM 313 CE LYS A 23 -2.903 -8.971 -8.164 1.00 0.00 C ATOM 314 NZ LYS A 23 -2.906 -9.752 -9.434 1.00 0.00 N ATOM 0 H LYS A 23 -3.992 -7.458 -5.444 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.727 -4.684 -5.882 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.474 -6.852 -7.904 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.724 -5.312 -8.274 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.667 -5.910 -7.205 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.413 -7.195 -6.275 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.280 -7.259 -9.328 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.012 -7.934 -8.323 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.487 -9.572 -7.356 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.924 -8.716 -7.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.468 -10.618 -9.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.322 -9.177 -10.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.930 -10.007 -9.687 1.00 0.00 H new ATOM 328 N GLY A 24 -5.990 -3.705 -6.271 1.00 0.00 N ATOM 329 CA GLY A 24 -7.347 -3.132 -6.501 1.00 0.00 C ATOM 330 C GLY A 24 -8.097 -3.032 -5.172 1.00 0.00 C ATOM 331 O GLY A 24 -9.286 -2.787 -5.138 1.00 0.00 O ATOM 0 H GLY A 24 -5.284 -3.037 -5.962 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.263 -2.146 -6.957 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.904 -3.759 -7.197 1.00 0.00 H new ATOM 335 N ARG A 25 -7.413 -3.215 -4.074 1.00 0.00 N ATOM 336 CA ARG A 25 -8.094 -3.125 -2.750 1.00 0.00 C ATOM 337 C ARG A 25 -7.107 -2.615 -1.700 1.00 0.00 C ATOM 338 O ARG A 25 -7.109 -3.057 -0.569 1.00 0.00 O ATOM 339 CB ARG A 25 -8.601 -4.509 -2.334 1.00 0.00 C ATOM 340 CG ARG A 25 -9.697 -4.975 -3.295 1.00 0.00 C ATOM 341 CD ARG A 25 -9.979 -6.462 -3.059 1.00 0.00 C ATOM 342 NE ARG A 25 -11.156 -6.885 -3.871 1.00 0.00 N ATOM 343 CZ ARG A 25 -11.900 -7.880 -3.472 1.00 0.00 C ATOM 344 NH1 ARG A 25 -11.345 -8.994 -3.082 1.00 0.00 N ATOM 345 NH2 ARG A 25 -13.200 -7.760 -3.463 1.00 0.00 N ATOM 0 H ARG A 25 -6.415 -3.422 -4.037 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.936 -2.437 -2.827 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.777 -5.223 -2.335 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.990 -4.472 -1.316 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.605 -4.392 -3.140 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.386 -4.811 -4.327 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.106 -7.055 -3.330 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.171 -6.642 -2.001 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.379 -6.397 -4.738 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.329 -9.087 -3.089 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.927 -9.772 -2.770 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.634 -6.889 -3.768 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.782 -8.538 -3.151 1.00 0.00 H new ATOM 359 N GLY A 26 -6.265 -1.690 -2.064 1.00 0.00 N ATOM 360 CA GLY A 26 -5.278 -1.157 -1.086 1.00 0.00 C ATOM 361 C GLY A 26 -4.248 -0.276 -1.793 1.00 0.00 C ATOM 362 O GLY A 26 -3.719 -0.621 -2.830 1.00 0.00 O ATOM 0 H GLY A 26 -6.218 -1.280 -2.997 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.793 -0.580 -0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.775 -1.982 -0.581 1.00 0.00 H new ATOM 366 N LYS A 27 -3.964 0.869 -1.231 1.00 0.00 N ATOM 367 CA LYS A 27 -2.973 1.789 -1.852 1.00 0.00 C ATOM 368 C LYS A 27 -2.437 2.744 -0.784 1.00 0.00 C ATOM 369 O LYS A 27 -3.127 3.089 0.154 1.00 0.00 O ATOM 370 CB LYS A 27 -3.650 2.596 -2.963 1.00 0.00 C ATOM 371 CG LYS A 27 -2.669 3.634 -3.511 1.00 0.00 C ATOM 372 CD LYS A 27 -3.291 4.336 -4.720 1.00 0.00 C ATOM 373 CE LYS A 27 -2.413 5.518 -5.135 1.00 0.00 C ATOM 374 NZ LYS A 27 -1.334 5.039 -6.044 1.00 0.00 N ATOM 0 H LYS A 27 -4.380 1.206 -0.363 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.151 1.211 -2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.976 1.931 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.541 3.091 -2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.426 4.364 -2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.735 3.151 -3.798 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.390 3.635 -5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.294 4.684 -4.475 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.016 6.275 -5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.978 5.989 -4.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.736 5.842 -6.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.753 4.332 -5.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.759 4.609 -6.890 1.00 0.00 H new ATOM 388 N CYS A 28 -1.211 3.172 -0.914 1.00 0.00 N ATOM 389 CA CYS A 28 -0.638 4.101 0.098 1.00 0.00 C ATOM 390 C CYS A 28 -1.065 5.537 -0.222 1.00 0.00 C ATOM 391 O CYS A 28 -0.300 6.319 -0.750 1.00 0.00 O ATOM 392 CB CYS A 28 0.887 4.002 0.074 1.00 0.00 C ATOM 393 SG CYS A 28 1.391 2.391 0.730 1.00 0.00 S ATOM 0 H CYS A 28 -0.583 2.918 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.004 3.829 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.255 4.124 -0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.325 4.803 0.669 1.00 0.00 H new ATOM 398 N TYR A 29 -2.284 5.894 0.093 1.00 0.00 N ATOM 399 CA TYR A 29 -2.755 7.279 -0.196 1.00 0.00 C ATOM 400 C TYR A 29 -1.944 8.272 0.636 1.00 0.00 C ATOM 401 O TYR A 29 -2.031 8.296 1.847 1.00 0.00 O ATOM 402 CB TYR A 29 -4.234 7.401 0.174 1.00 0.00 C ATOM 403 CG TYR A 29 -5.058 6.524 -0.737 1.00 0.00 C ATOM 404 CD1 TYR A 29 -4.948 6.658 -2.126 1.00 0.00 C ATOM 405 CD2 TYR A 29 -5.933 5.577 -0.192 1.00 0.00 C ATOM 406 CE1 TYR A 29 -5.712 5.846 -2.971 1.00 0.00 C ATOM 407 CE2 TYR A 29 -6.697 4.763 -1.037 1.00 0.00 C ATOM 408 CZ TYR A 29 -6.587 4.897 -2.426 1.00 0.00 C ATOM 409 OH TYR A 29 -7.340 4.094 -3.259 1.00 0.00 O ATOM 0 H TYR A 29 -2.972 5.286 0.537 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.625 7.495 -1.256 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.385 7.107 1.213 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.557 8.438 0.086 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.273 7.389 -2.546 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.019 5.474 0.880 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.627 5.951 -4.043 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.371 4.031 -0.617 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.119 3.154 -3.095 1.00 0.00 H new ATOM 419 N GLY A 30 -1.158 9.096 -0.002 1.00 0.00 N ATOM 420 CA GLY A 30 -0.347 10.086 0.761 1.00 0.00 C ATOM 421 C GLY A 30 0.490 9.356 1.810 1.00 0.00 C ATOM 422 O GLY A 30 1.018 8.292 1.556 1.00 0.00 O ATOM 0 H GLY A 30 -1.043 9.126 -1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.302 10.640 0.083 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.000 10.813 1.243 1.00 0.00 H new ATOM 426 N PRO A 31 0.576 9.956 2.964 1.00 0.00 N ATOM 427 CA PRO A 31 1.359 9.328 4.050 1.00 0.00 C ATOM 428 C PRO A 31 0.479 8.361 4.847 1.00 0.00 C ATOM 429 O PRO A 31 0.620 8.223 6.046 1.00 0.00 O ATOM 430 CB PRO A 31 1.803 10.500 4.927 1.00 0.00 C ATOM 431 CG PRO A 31 0.808 11.643 4.649 1.00 0.00 C ATOM 432 CD PRO A 31 0.184 11.350 3.275 1.00 0.00 C ATOM 0 HA PRO A 31 2.203 8.748 3.677 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.794 10.223 5.981 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.822 10.803 4.686 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.041 11.687 5.422 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.315 12.608 4.648 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -0.900 11.458 3.303 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.554 12.042 2.518 1.00 0.00 H new ATOM 440 N GLN A 32 -0.427 7.689 4.191 1.00 0.00 N ATOM 441 CA GLN A 32 -1.312 6.733 4.914 1.00 0.00 C ATOM 442 C GLN A 32 -1.691 5.580 3.983 1.00 0.00 C ATOM 443 O GLN A 32 -1.971 5.771 2.815 1.00 0.00 O ATOM 444 CB GLN A 32 -2.578 7.458 5.373 1.00 0.00 C ATOM 445 CG GLN A 32 -2.429 7.854 6.843 1.00 0.00 C ATOM 446 CD GLN A 32 -3.053 9.233 7.068 1.00 0.00 C ATOM 447 OE1 GLN A 32 -2.370 10.170 7.429 1.00 0.00 O ATOM 448 NE2 GLN A 32 -4.333 9.398 6.869 1.00 0.00 N ATOM 0 H GLN A 32 -0.592 7.761 3.187 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.785 6.337 5.782 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.746 8.344 4.761 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.447 6.813 5.245 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.915 7.115 7.480 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.375 7.871 7.121 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.908 8.612 6.566 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.758 10.313 7.017 1.00 0.00 H new ATOM 457 N CYS A 33 -1.698 4.379 4.494 1.00 0.00 N ATOM 458 CA CYS A 33 -2.053 3.209 3.647 1.00 0.00 C ATOM 459 C CYS A 33 -3.494 2.786 3.936 1.00 0.00 C ATOM 460 O CYS A 33 -3.842 2.449 5.050 1.00 0.00 O ATOM 461 CB CYS A 33 -1.105 2.053 3.963 1.00 0.00 C ATOM 462 SG CYS A 33 -1.123 0.862 2.603 1.00 0.00 S ATOM 0 H CYS A 33 -1.472 4.159 5.464 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.962 3.478 2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.094 2.430 4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.407 1.566 4.890 1.00 0.00 H new ATOM 467 N LEU A 34 -4.337 2.805 2.939 1.00 0.00 N ATOM 468 CA LEU A 34 -5.756 2.407 3.157 1.00 0.00 C ATOM 469 C LEU A 34 -6.121 1.254 2.216 1.00 0.00 C ATOM 470 O LEU A 34 -5.265 0.610 1.644 1.00 0.00 O ATOM 471 CB LEU A 34 -6.664 3.606 2.874 1.00 0.00 C ATOM 472 CG LEU A 34 -6.244 4.784 3.756 1.00 0.00 C ATOM 473 CD1 LEU A 34 -6.967 6.054 3.299 1.00 0.00 C ATOM 474 CD2 LEU A 34 -6.608 4.485 5.212 1.00 0.00 C ATOM 0 H LEU A 34 -4.104 3.079 1.984 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.888 2.082 4.189 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.599 3.884 1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.703 3.343 3.071 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.167 4.932 3.672 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.666 6.891 3.929 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.706 6.268 2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.044 5.908 3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.309 5.323 5.841 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.684 4.335 5.294 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.090 3.583 5.539 1.00 0.00 H new ATOM 486 N CYS A 35 -7.390 0.991 2.058 1.00 0.00 N ATOM 487 CA CYS A 35 -7.822 -0.119 1.160 1.00 0.00 C ATOM 488 C CYS A 35 -8.412 0.466 -0.125 1.00 0.00 C ATOM 489 O CYS A 35 -8.407 1.664 -0.332 1.00 0.00 O ATOM 490 CB CYS A 35 -8.886 -0.956 1.872 1.00 0.00 C ATOM 491 SG CYS A 35 -8.282 -1.426 3.511 1.00 0.00 S ATOM 0 H CYS A 35 -8.149 1.498 2.513 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.965 -0.746 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -9.811 -0.387 1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -9.115 -1.847 1.287 1.00 0.00 H new ATOM 496 N ARG A 36 -8.929 -0.367 -0.987 1.00 0.00 N ATOM 497 CA ARG A 36 -9.525 0.141 -2.249 1.00 0.00 C ATOM 498 C ARG A 36 -10.644 -0.798 -2.703 1.00 0.00 C ATOM 499 O ARG A 36 -10.868 -1.792 -2.031 1.00 0.00 O ATOM 500 CB ARG A 36 -8.448 0.218 -3.331 1.00 0.00 C ATOM 501 CG ARG A 36 -9.039 0.843 -4.597 1.00 0.00 C ATOM 502 CD ARG A 36 -9.767 2.139 -4.235 1.00 0.00 C ATOM 503 NE ARG A 36 -9.888 2.996 -5.447 1.00 0.00 N ATOM 504 CZ ARG A 36 -10.770 3.957 -5.481 1.00 0.00 C ATOM 505 NH1 ARG A 36 -12.005 3.725 -5.129 1.00 0.00 N ATOM 506 NH2 ARG A 36 -10.415 5.153 -5.866 1.00 0.00 N ATOM 507 OXT ARG A 36 -11.262 -0.507 -3.715 1.00 0.00 O ATOM 0 H ARG A 36 -8.963 -1.380 -0.869 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.936 1.136 -2.079 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.605 0.813 -2.978 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.065 -0.779 -3.550 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.247 1.047 -5.318 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.730 0.146 -5.071 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.756 1.914 -3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.221 2.669 -3.455 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.281 2.832 -6.250 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.282 2.791 -4.827 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -12.693 4.478 -5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.449 5.335 -6.140 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.103 5.905 -5.893 1.00 0.00 H new