USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 277 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 26 THR OG1 : rot 87:sc= 0.295 USER MOD Set 1.2: A 27 ASN : amide:sc= 0.502 K(o=0.8,f=-1.4!) USER MOD Single : A 1 GLY N :NH3+ 165:sc=-0.00572 (180deg=-0.127) USER MOD Single : A 6 HIS : no HD1:sc= -2.98 K(o=-3,f=-4.2) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0452) USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= -4.62! (180deg=-4.94!) USER MOD Single : A 13 ASN : amide:sc= -1.54 K(o=-1.5,f=-2.7!) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0641 (180deg=-0.382) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -105:sc= -2.57 (180deg=-5.61!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -134:sc= -0.89 (180deg=-3.92!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.854 -0.346 -1.089 1.00 1.00 N ATOM 2 CA GLY A 1 2.158 -0.419 -1.809 1.00 1.00 C ATOM 3 C GLY A 1 2.609 0.969 -2.222 1.00 1.00 C ATOM 4 O GLY A 1 2.893 1.262 -3.367 1.00 1.00 O ATOM 0 H1 GLY A 1 0.433 -1.296 -1.036 1.00 1.00 H new ATOM 0 H2 GLY A 1 1.008 0.019 -0.127 1.00 1.00 H new ATOM 0 H3 GLY A 1 0.210 0.290 -1.601 1.00 1.00 H new ATOM 0 HA2 GLY A 1 2.910 -0.877 -1.167 1.00 1.00 H new ATOM 0 HA3 GLY A 1 2.060 -1.054 -2.689 1.00 1.00 H new ATOM 10 N ASP A 2 2.640 1.759 -1.197 1.00 1.00 N ATOM 11 CA ASP A 2 3.036 3.182 -1.252 1.00 1.00 C ATOM 12 C ASP A 2 4.239 3.474 -0.351 1.00 1.00 C ATOM 13 O ASP A 2 4.164 4.232 0.596 1.00 1.00 O ATOM 14 CB ASP A 2 1.820 4.041 -0.838 1.00 1.00 C ATOM 15 CG ASP A 2 1.052 3.468 0.378 1.00 1.00 C ATOM 16 OD1 ASP A 2 1.699 3.085 1.336 1.00 1.00 O ATOM 17 OD2 ASP A 2 -0.164 3.447 0.283 1.00 1.00 O ATOM 0 H ASP A 2 2.388 1.450 -0.258 1.00 1.00 H new ATOM 0 HA ASP A 2 3.342 3.428 -2.269 1.00 1.00 H new ATOM 0 HB2 ASP A 2 2.160 5.050 -0.602 1.00 1.00 H new ATOM 0 HB3 ASP A 2 1.138 4.124 -1.684 1.00 1.00 H new ATOM 22 N CYS A 3 5.341 2.863 -0.687 1.00 1.00 N ATOM 23 CA CYS A 3 6.577 3.067 0.118 1.00 1.00 C ATOM 24 C CYS A 3 7.338 4.266 -0.448 1.00 1.00 C ATOM 25 O CYS A 3 8.440 4.170 -0.955 1.00 1.00 O ATOM 26 CB CYS A 3 7.372 1.766 0.041 1.00 1.00 C ATOM 27 SG CYS A 3 6.565 0.287 0.708 1.00 1.00 S ATOM 0 H CYS A 3 5.439 2.232 -1.483 1.00 1.00 H new ATOM 0 HA CYS A 3 6.372 3.290 1.165 1.00 1.00 H new ATOM 0 HB2 CYS A 3 7.619 1.578 -1.004 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.314 1.909 0.571 1.00 1.00 H new ATOM 32 N LEU A 4 6.657 5.380 -0.318 1.00 1.00 N ATOM 33 CA LEU A 4 7.173 6.706 -0.786 1.00 1.00 C ATOM 34 C LEU A 4 8.556 7.003 -0.159 1.00 1.00 C ATOM 35 O LEU A 4 8.928 6.364 0.807 1.00 1.00 O ATOM 36 CB LEU A 4 6.137 7.790 -0.380 1.00 1.00 C ATOM 37 CG LEU A 4 4.726 7.491 -0.980 1.00 1.00 C ATOM 38 CD1 LEU A 4 3.728 8.566 -0.495 1.00 1.00 C ATOM 39 CD2 LEU A 4 4.766 7.522 -2.526 1.00 1.00 C ATOM 0 H LEU A 4 5.732 5.425 0.109 1.00 1.00 H new ATOM 0 HA LEU A 4 7.303 6.701 -1.868 1.00 1.00 H new ATOM 0 HB2 LEU A 4 6.068 7.839 0.707 1.00 1.00 H new ATOM 0 HB3 LEU A 4 6.479 8.767 -0.722 1.00 1.00 H new ATOM 0 HG LEU A 4 4.416 6.499 -0.650 1.00 1.00 H new ATOM 0 HD11 LEU A 4 2.742 8.361 -0.911 1.00 1.00 H new ATOM 0 HD12 LEU A 4 3.673 8.547 0.593 1.00 1.00 H new ATOM 0 HD13 LEU A 4 4.064 9.549 -0.824 1.00 1.00 H new ATOM 0 HD21 LEU A 4 3.772 7.311 -2.920 1.00 1.00 H new ATOM 0 HD22 LEU A 4 5.088 8.508 -2.862 1.00 1.00 H new ATOM 0 HD23 LEU A 4 5.467 6.769 -2.887 1.00 1.00 H new ATOM 51 N PRO A 5 9.284 7.956 -0.702 1.00 1.00 N ATOM 52 CA PRO A 5 10.667 8.255 -0.251 1.00 1.00 C ATOM 53 C PRO A 5 10.661 9.304 0.865 1.00 1.00 C ATOM 54 O PRO A 5 10.626 8.987 2.038 1.00 1.00 O ATOM 55 CB PRO A 5 11.346 8.712 -1.536 1.00 1.00 C ATOM 56 CG PRO A 5 10.212 9.417 -2.359 1.00 1.00 C ATOM 57 CD PRO A 5 8.869 8.836 -1.834 1.00 1.00 C ATOM 0 HA PRO A 5 11.193 7.413 0.199 1.00 1.00 H new ATOM 0 HB2 PRO A 5 12.168 9.397 -1.327 1.00 1.00 H new ATOM 0 HB3 PRO A 5 11.766 7.868 -2.083 1.00 1.00 H new ATOM 0 HG2 PRO A 5 10.248 10.498 -2.224 1.00 1.00 H new ATOM 0 HG3 PRO A 5 10.329 9.225 -3.426 1.00 1.00 H new ATOM 0 HD2 PRO A 5 8.194 9.625 -1.502 1.00 1.00 H new ATOM 0 HD3 PRO A 5 8.346 8.274 -2.608 1.00 1.00 H new ATOM 65 N HIS A 6 10.693 10.528 0.423 1.00 1.00 N ATOM 66 CA HIS A 6 10.689 11.707 1.335 1.00 1.00 C ATOM 67 C HIS A 6 9.323 11.868 2.019 1.00 1.00 C ATOM 68 O HIS A 6 8.341 11.304 1.578 1.00 1.00 O ATOM 69 CB HIS A 6 11.058 12.933 0.461 1.00 1.00 C ATOM 70 CG HIS A 6 10.728 14.269 1.140 1.00 1.00 C ATOM 71 ND1 HIS A 6 9.545 14.786 1.215 1.00 1.00 N ATOM 72 CD2 HIS A 6 11.540 15.182 1.786 1.00 1.00 C ATOM 73 CE1 HIS A 6 9.601 15.914 1.845 1.00 1.00 C ATOM 74 NE2 HIS A 6 10.824 16.201 2.219 1.00 1.00 N ATOM 0 H HIS A 6 10.723 10.769 -0.568 1.00 1.00 H new ATOM 0 HA HIS A 6 11.409 11.591 2.145 1.00 1.00 H new ATOM 0 HB2 HIS A 6 12.123 12.901 0.230 1.00 1.00 H new ATOM 0 HB3 HIS A 6 10.524 12.871 -0.487 1.00 1.00 H new ATOM 0 HD2 HIS A 6 12.607 15.076 1.917 1.00 1.00 H new ATOM 0 HE1 HIS A 6 8.745 16.543 2.039 1.00 1.00 H new ATOM 0 HE2 HIS A 6 11.147 17.024 2.728 1.00 1.00 H new ATOM 82 N LEU A 7 9.348 12.635 3.082 1.00 1.00 N ATOM 83 CA LEU A 7 8.146 12.949 3.911 1.00 1.00 C ATOM 84 C LEU A 7 7.216 13.896 3.122 1.00 1.00 C ATOM 85 O LEU A 7 7.044 15.056 3.435 1.00 1.00 O ATOM 86 CB LEU A 7 8.663 13.558 5.271 1.00 1.00 C ATOM 87 CG LEU A 7 9.485 14.893 5.170 1.00 1.00 C ATOM 88 CD1 LEU A 7 9.333 15.660 6.505 1.00 1.00 C ATOM 89 CD2 LEU A 7 11.005 14.607 5.022 1.00 1.00 C ATOM 0 H LEU A 7 10.201 13.078 3.423 1.00 1.00 H new ATOM 0 HA LEU A 7 7.552 12.064 4.139 1.00 1.00 H new ATOM 0 HB2 LEU A 7 7.802 13.735 5.916 1.00 1.00 H new ATOM 0 HB3 LEU A 7 9.284 12.811 5.766 1.00 1.00 H new ATOM 0 HG LEU A 7 9.116 15.450 4.309 1.00 1.00 H new ATOM 0 HD11 LEU A 7 9.897 16.591 6.456 1.00 1.00 H new ATOM 0 HD12 LEU A 7 8.280 15.882 6.679 1.00 1.00 H new ATOM 0 HD13 LEU A 7 9.715 15.048 7.322 1.00 1.00 H new ATOM 0 HD21 LEU A 7 11.548 15.550 4.954 1.00 1.00 H new ATOM 0 HD22 LEU A 7 11.356 14.048 5.889 1.00 1.00 H new ATOM 0 HD23 LEU A 7 11.179 14.023 4.118 1.00 1.00 H new ATOM 101 N LYS A 8 6.637 13.324 2.097 1.00 1.00 N ATOM 102 CA LYS A 8 5.701 14.022 1.171 1.00 1.00 C ATOM 103 C LYS A 8 4.363 14.342 1.852 1.00 1.00 C ATOM 104 O LYS A 8 4.005 13.711 2.827 1.00 1.00 O ATOM 105 CB LYS A 8 5.550 13.071 -0.003 1.00 1.00 C ATOM 106 CG LYS A 8 4.823 13.672 -1.213 1.00 1.00 C ATOM 107 CD LYS A 8 4.578 12.544 -2.251 1.00 1.00 C ATOM 108 CE LYS A 8 5.894 11.806 -2.610 1.00 1.00 C ATOM 109 NZ LYS A 8 6.881 12.750 -3.208 1.00 1.00 N ATOM 0 H LYS A 8 6.787 12.345 1.855 1.00 1.00 H new ATOM 0 HA LYS A 8 6.077 14.994 0.851 1.00 1.00 H new ATOM 0 HB2 LYS A 8 6.540 12.739 -0.317 1.00 1.00 H new ATOM 0 HB3 LYS A 8 5.008 12.186 0.329 1.00 1.00 H new ATOM 0 HG2 LYS A 8 3.876 14.115 -0.904 1.00 1.00 H new ATOM 0 HG3 LYS A 8 5.419 14.470 -1.655 1.00 1.00 H new ATOM 0 HD2 LYS A 8 3.857 11.831 -1.851 1.00 1.00 H new ATOM 0 HD3 LYS A 8 4.140 12.968 -3.154 1.00 1.00 H new ATOM 0 HE2 LYS A 8 6.316 11.349 -1.715 1.00 1.00 H new ATOM 0 HE3 LYS A 8 5.684 10.999 -3.312 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 7.699 12.217 -3.565 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 6.436 13.267 -3.993 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 7.197 13.426 -2.484 1.00 1.00 H new ATOM 123 N LEU A 9 3.662 15.306 1.305 1.00 1.00 N ATOM 124 CA LEU A 9 2.357 15.719 1.857 1.00 1.00 C ATOM 125 C LEU A 9 1.294 14.638 1.614 1.00 1.00 C ATOM 126 O LEU A 9 1.218 14.078 0.536 1.00 1.00 O ATOM 127 CB LEU A 9 1.923 17.056 1.200 1.00 1.00 C ATOM 128 CG LEU A 9 2.420 17.256 -0.266 1.00 1.00 C ATOM 129 CD1 LEU A 9 1.445 18.212 -0.990 1.00 1.00 C ATOM 130 CD2 LEU A 9 3.805 17.966 -0.254 1.00 1.00 C ATOM 0 H LEU A 9 3.957 15.829 0.480 1.00 1.00 H new ATOM 0 HA LEU A 9 2.456 15.857 2.934 1.00 1.00 H new ATOM 0 HB2 LEU A 9 0.835 17.114 1.211 1.00 1.00 H new ATOM 0 HB3 LEU A 9 2.292 17.881 1.810 1.00 1.00 H new ATOM 0 HG LEU A 9 2.481 16.285 -0.757 1.00 1.00 H new ATOM 0 HD11 LEU A 9 1.778 18.363 -2.017 1.00 1.00 H new ATOM 0 HD12 LEU A 9 0.445 17.778 -0.993 1.00 1.00 H new ATOM 0 HD13 LEU A 9 1.423 19.171 -0.471 1.00 1.00 H new ATOM 0 HD21 LEU A 9 4.151 18.105 -1.278 1.00 1.00 H new ATOM 0 HD22 LEU A 9 3.712 18.937 0.233 1.00 1.00 H new ATOM 0 HD23 LEU A 9 4.523 17.354 0.292 1.00 1.00 H new ATOM 142 N CYS A 10 0.510 14.382 2.633 1.00 1.00 N ATOM 143 CA CYS A 10 -0.562 13.380 2.578 1.00 1.00 C ATOM 144 C CYS A 10 -1.776 13.901 3.362 1.00 1.00 C ATOM 145 O CYS A 10 -1.743 14.980 3.925 1.00 1.00 O ATOM 146 CB CYS A 10 -0.081 12.034 3.197 1.00 1.00 C ATOM 147 SG CYS A 10 -0.296 11.786 4.978 1.00 1.00 S ATOM 0 H CYS A 10 0.586 14.856 3.533 1.00 1.00 H new ATOM 0 HA CYS A 10 -0.836 13.207 1.537 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -0.602 11.226 2.683 1.00 1.00 H new ATOM 0 HB3 CYS A 10 0.980 11.924 2.971 1.00 1.00 H new ATOM 152 N LYS A 11 -2.809 13.097 3.361 1.00 1.00 N ATOM 153 CA LYS A 11 -4.078 13.430 4.071 1.00 1.00 C ATOM 154 C LYS A 11 -4.319 12.380 5.161 1.00 1.00 C ATOM 155 O LYS A 11 -4.702 12.714 6.265 1.00 1.00 O ATOM 156 CB LYS A 11 -5.256 13.431 3.102 1.00 1.00 C ATOM 157 CG LYS A 11 -5.296 14.735 2.253 1.00 1.00 C ATOM 158 CD LYS A 11 -4.972 14.521 0.752 1.00 1.00 C ATOM 159 CE LYS A 11 -3.517 14.077 0.523 1.00 1.00 C ATOM 160 NZ LYS A 11 -3.363 12.602 0.683 1.00 1.00 N ATOM 0 H LYS A 11 -2.823 12.197 2.882 1.00 1.00 H new ATOM 0 HA LYS A 11 -3.992 14.424 4.509 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -5.185 12.567 2.441 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -6.187 13.330 3.660 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.286 15.183 2.340 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -4.585 15.449 2.669 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -5.647 13.770 0.341 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -5.156 15.447 0.208 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -3.199 14.370 -0.478 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -2.864 14.591 1.228 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -2.649 12.405 1.413 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -4.273 12.187 0.968 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -3.060 12.185 -0.220 1.00 1.00 H new ATOM 174 N GLU A 12 -4.083 11.142 4.793 1.00 1.00 N ATOM 175 CA GLU A 12 -4.261 9.982 5.726 1.00 1.00 C ATOM 176 C GLU A 12 -2.897 9.284 5.904 1.00 1.00 C ATOM 177 O GLU A 12 -2.030 9.399 5.059 1.00 1.00 O ATOM 178 CB GLU A 12 -5.297 9.023 5.105 1.00 1.00 C ATOM 179 CG GLU A 12 -5.610 7.857 6.076 1.00 1.00 C ATOM 180 CD GLU A 12 -6.730 6.976 5.488 1.00 1.00 C ATOM 181 OE1 GLU A 12 -7.826 7.498 5.358 1.00 1.00 O ATOM 182 OE2 GLU A 12 -6.432 5.829 5.198 1.00 1.00 O ATOM 0 H GLU A 12 -3.766 10.881 3.859 1.00 1.00 H new ATOM 0 HA GLU A 12 -4.617 10.305 6.704 1.00 1.00 H new ATOM 0 HB2 GLU A 12 -6.213 9.568 4.875 1.00 1.00 H new ATOM 0 HB3 GLU A 12 -4.916 8.627 4.164 1.00 1.00 H new ATOM 0 HG2 GLU A 12 -4.714 7.259 6.242 1.00 1.00 H new ATOM 0 HG3 GLU A 12 -5.915 8.251 7.046 1.00 1.00 H new ATOM 189 N ASN A 13 -2.750 8.578 6.999 1.00 1.00 N ATOM 190 CA ASN A 13 -1.479 7.853 7.293 1.00 1.00 C ATOM 191 C ASN A 13 -1.195 6.778 6.230 1.00 1.00 C ATOM 192 O ASN A 13 -0.092 6.677 5.725 1.00 1.00 O ATOM 193 CB ASN A 13 -1.601 7.230 8.710 1.00 1.00 C ATOM 194 CG ASN A 13 -2.802 6.276 8.812 1.00 1.00 C ATOM 195 OD1 ASN A 13 -2.753 5.136 8.393 1.00 1.00 O ATOM 196 ND2 ASN A 13 -3.902 6.710 9.362 1.00 1.00 N ATOM 0 H ASN A 13 -3.472 8.473 7.712 1.00 1.00 H new ATOM 0 HA ASN A 13 -0.638 8.546 7.265 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -0.686 6.689 8.949 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -1.704 8.025 9.449 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -4.712 6.094 9.438 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.953 7.665 9.716 1.00 1.00 H new ATOM 203 N LYS A 14 -2.229 6.022 5.941 1.00 1.00 N ATOM 204 CA LYS A 14 -2.196 4.911 4.934 1.00 1.00 C ATOM 205 C LYS A 14 -1.362 5.285 3.700 1.00 1.00 C ATOM 206 O LYS A 14 -0.737 4.436 3.093 1.00 1.00 O ATOM 207 CB LYS A 14 -3.649 4.598 4.539 1.00 1.00 C ATOM 208 CG LYS A 14 -3.709 3.404 3.555 1.00 1.00 C ATOM 209 CD LYS A 14 -5.180 3.061 3.200 1.00 1.00 C ATOM 210 CE LYS A 14 -5.949 2.518 4.426 1.00 1.00 C ATOM 211 NZ LYS A 14 -5.303 1.276 4.939 1.00 1.00 N ATOM 0 H LYS A 14 -3.140 6.138 6.386 1.00 1.00 H new ATOM 0 HA LYS A 14 -1.720 4.033 5.371 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -4.231 4.369 5.431 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -4.102 5.476 4.080 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -3.157 3.646 2.647 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -3.225 2.535 4.000 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -5.681 3.952 2.821 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -5.199 2.320 2.401 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -5.973 3.273 5.211 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -6.983 2.310 4.151 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -5.967 0.769 5.558 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -5.041 0.665 4.139 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -4.449 1.526 5.478 1.00 1.00 H new ATOM 225 N ASP A 15 -1.403 6.561 3.393 1.00 1.00 N ATOM 226 CA ASP A 15 -0.663 7.142 2.233 1.00 1.00 C ATOM 227 C ASP A 15 0.723 6.530 2.055 1.00 1.00 C ATOM 228 O ASP A 15 1.158 6.339 0.939 1.00 1.00 O ATOM 229 CB ASP A 15 -0.529 8.659 2.436 1.00 1.00 C ATOM 230 CG ASP A 15 0.217 9.284 1.237 1.00 1.00 C ATOM 231 OD1 ASP A 15 -0.366 9.276 0.165 1.00 1.00 O ATOM 232 OD2 ASP A 15 1.330 9.733 1.459 1.00 1.00 O ATOM 0 H ASP A 15 -1.941 7.247 3.922 1.00 1.00 H new ATOM 0 HA ASP A 15 -1.233 6.917 1.331 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -1.516 9.110 2.537 1.00 1.00 H new ATOM 0 HB3 ASP A 15 0.012 8.865 3.360 1.00 1.00 H new ATOM 237 N CYS A 16 1.367 6.255 3.159 1.00 1.00 N ATOM 238 CA CYS A 16 2.719 5.654 3.132 1.00 1.00 C ATOM 239 C CYS A 16 2.736 4.257 3.732 1.00 1.00 C ATOM 240 O CYS A 16 1.910 3.937 4.560 1.00 1.00 O ATOM 241 CB CYS A 16 3.655 6.550 3.917 1.00 1.00 C ATOM 242 SG CYS A 16 4.544 7.743 2.887 1.00 1.00 S ATOM 0 H CYS A 16 0.999 6.428 4.094 1.00 1.00 H new ATOM 0 HA CYS A 16 3.037 5.566 2.093 1.00 1.00 H new ATOM 0 HB2 CYS A 16 3.082 7.089 4.671 1.00 1.00 H new ATOM 0 HB3 CYS A 16 4.378 5.931 4.448 1.00 1.00 H new ATOM 247 N CYS A 17 3.680 3.467 3.280 1.00 1.00 N ATOM 248 CA CYS A 17 3.845 2.083 3.772 1.00 1.00 C ATOM 249 C CYS A 17 4.171 2.190 5.271 1.00 1.00 C ATOM 250 O CYS A 17 3.734 1.391 6.076 1.00 1.00 O ATOM 251 CB CYS A 17 4.987 1.454 3.005 1.00 1.00 C ATOM 252 SG CYS A 17 4.730 0.896 1.303 1.00 1.00 S ATOM 0 H CYS A 17 4.358 3.742 2.569 1.00 1.00 H new ATOM 0 HA CYS A 17 2.955 1.469 3.632 1.00 1.00 H new ATOM 0 HB2 CYS A 17 5.805 2.175 2.991 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.330 0.594 3.580 1.00 1.00 H new ATOM 257 N SER A 18 4.948 3.204 5.573 1.00 1.00 N ATOM 258 CA SER A 18 5.388 3.502 6.953 1.00 1.00 C ATOM 259 C SER A 18 4.215 4.024 7.799 1.00 1.00 C ATOM 260 O SER A 18 4.356 4.212 8.991 1.00 1.00 O ATOM 261 CB SER A 18 6.501 4.545 6.871 1.00 1.00 C ATOM 262 OG SER A 18 7.529 3.906 6.127 1.00 1.00 O ATOM 0 H SER A 18 5.305 3.860 4.878 1.00 1.00 H new ATOM 0 HA SER A 18 5.754 2.596 7.435 1.00 1.00 H new ATOM 0 HB2 SER A 18 6.158 5.454 6.376 1.00 1.00 H new ATOM 0 HB3 SER A 18 6.849 4.834 7.863 1.00 1.00 H new ATOM 0 HG SER A 18 8.289 4.517 6.027 1.00 1.00 H new ATOM 268 N LYS A 19 3.105 4.224 7.125 1.00 1.00 N ATOM 269 CA LYS A 19 1.827 4.733 7.712 1.00 1.00 C ATOM 270 C LYS A 19 1.993 5.626 8.948 1.00 1.00 C ATOM 271 O LYS A 19 1.258 5.500 9.911 1.00 1.00 O ATOM 272 CB LYS A 19 0.943 3.518 8.063 1.00 1.00 C ATOM 273 CG LYS A 19 0.595 2.727 6.787 1.00 1.00 C ATOM 274 CD LYS A 19 -0.439 1.616 7.056 1.00 1.00 C ATOM 275 CE LYS A 19 0.082 0.563 8.057 1.00 1.00 C ATOM 276 NZ LYS A 19 0.124 1.121 9.439 1.00 1.00 N ATOM 0 H LYS A 19 3.035 4.040 6.124 1.00 1.00 H new ATOM 0 HA LYS A 19 1.369 5.374 6.959 1.00 1.00 H new ATOM 0 HB2 LYS A 19 1.464 2.872 8.769 1.00 1.00 H new ATOM 0 HB3 LYS A 19 0.029 3.853 8.552 1.00 1.00 H new ATOM 0 HG2 LYS A 19 0.204 3.410 6.033 1.00 1.00 H new ATOM 0 HG3 LYS A 19 1.503 2.285 6.376 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -1.355 2.061 7.444 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -0.696 1.126 6.117 1.00 1.00 H new ATOM 0 HE2 LYS A 19 -0.562 -0.316 8.035 1.00 1.00 H new ATOM 0 HE3 LYS A 19 1.079 0.236 7.762 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 1.109 1.328 9.700 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -0.436 1.997 9.477 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -0.272 0.428 10.105 1.00 1.00 H new ATOM 290 N LYS A 20 2.963 6.508 8.886 1.00 1.00 N ATOM 291 CA LYS A 20 3.177 7.415 10.050 1.00 1.00 C ATOM 292 C LYS A 20 3.393 8.811 9.480 1.00 1.00 C ATOM 293 O LYS A 20 4.465 9.375 9.526 1.00 1.00 O ATOM 294 CB LYS A 20 4.394 6.863 10.864 1.00 1.00 C ATOM 295 CG LYS A 20 4.755 7.773 12.068 1.00 1.00 C ATOM 296 CD LYS A 20 3.556 8.010 13.026 1.00 1.00 C ATOM 297 CE LYS A 20 3.042 6.681 13.617 1.00 1.00 C ATOM 298 NZ LYS A 20 1.923 6.951 14.563 1.00 1.00 N ATOM 0 H LYS A 20 3.599 6.635 8.099 1.00 1.00 H new ATOM 0 HA LYS A 20 2.334 7.463 10.739 1.00 1.00 H new ATOM 0 HB2 LYS A 20 4.163 5.861 11.225 1.00 1.00 H new ATOM 0 HB3 LYS A 20 5.259 6.774 10.206 1.00 1.00 H new ATOM 0 HG2 LYS A 20 5.575 7.321 12.626 1.00 1.00 H new ATOM 0 HG3 LYS A 20 5.113 8.733 11.697 1.00 1.00 H new ATOM 0 HD2 LYS A 20 3.859 8.677 13.833 1.00 1.00 H new ATOM 0 HD3 LYS A 20 2.750 8.507 12.487 1.00 1.00 H new ATOM 0 HE2 LYS A 20 2.704 6.023 12.817 1.00 1.00 H new ATOM 0 HE3 LYS A 20 3.851 6.165 14.134 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 1.579 6.053 14.959 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 2.260 7.563 15.333 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 1.148 7.426 14.057 1.00 1.00 H new ATOM 312 N CYS A 21 2.325 9.337 8.943 1.00 1.00 N ATOM 313 CA CYS A 21 2.388 10.697 8.346 1.00 1.00 C ATOM 314 C CYS A 21 1.728 11.647 9.357 1.00 1.00 C ATOM 315 O CYS A 21 0.668 11.349 9.873 1.00 1.00 O ATOM 316 CB CYS A 21 1.669 10.588 6.971 1.00 1.00 C ATOM 317 SG CYS A 21 1.476 12.048 5.916 1.00 1.00 S ATOM 0 H CYS A 21 1.413 8.882 8.893 1.00 1.00 H new ATOM 0 HA CYS A 21 3.387 11.089 8.158 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.203 9.838 6.388 1.00 1.00 H new ATOM 0 HB3 CYS A 21 0.671 10.194 7.160 1.00 1.00 H new ATOM 322 N LYS A 22 2.384 12.764 9.602 1.00 1.00 N ATOM 323 CA LYS A 22 1.859 13.785 10.589 1.00 1.00 C ATOM 324 C LYS A 22 1.762 15.210 10.022 1.00 1.00 C ATOM 325 O LYS A 22 2.593 15.628 9.242 1.00 1.00 O ATOM 326 CB LYS A 22 2.781 13.814 11.824 1.00 1.00 C ATOM 327 CG LYS A 22 2.875 12.421 12.512 1.00 1.00 C ATOM 328 CD LYS A 22 1.511 11.941 13.079 1.00 1.00 C ATOM 329 CE LYS A 22 0.994 12.905 14.168 1.00 1.00 C ATOM 330 NZ LYS A 22 -0.286 12.390 14.730 1.00 1.00 N ATOM 0 H LYS A 22 3.267 13.017 9.159 1.00 1.00 H new ATOM 0 HA LYS A 22 0.846 13.473 10.841 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.778 14.139 11.525 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.407 14.547 12.539 1.00 1.00 H new ATOM 0 HG2 LYS A 22 3.243 11.689 11.793 1.00 1.00 H new ATOM 0 HG3 LYS A 22 3.604 12.468 13.321 1.00 1.00 H new ATOM 0 HD2 LYS A 22 0.781 11.873 12.272 1.00 1.00 H new ATOM 0 HD3 LYS A 22 1.619 10.940 13.496 1.00 1.00 H new ATOM 0 HE2 LYS A 22 1.736 13.005 14.960 1.00 1.00 H new ATOM 0 HE3 LYS A 22 0.843 13.898 13.746 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 -0.631 13.042 15.463 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 -0.994 12.317 13.971 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 -0.129 11.451 15.148 1.00 1.00 H new ATOM 344 N ARG A 23 0.738 15.907 10.458 1.00 1.00 N ATOM 345 CA ARG A 23 0.471 17.314 10.011 1.00 1.00 C ATOM 346 C ARG A 23 0.529 18.316 11.171 1.00 1.00 C ATOM 347 O ARG A 23 -0.460 18.885 11.589 1.00 1.00 O ATOM 348 CB ARG A 23 -0.944 17.331 9.270 1.00 1.00 C ATOM 349 CG ARG A 23 -2.072 16.491 9.953 1.00 1.00 C ATOM 350 CD ARG A 23 -2.665 17.149 11.208 1.00 1.00 C ATOM 351 NE ARG A 23 -3.102 18.533 10.847 1.00 1.00 N ATOM 352 CZ ARG A 23 -4.366 18.858 10.891 1.00 1.00 C ATOM 353 NH1 ARG A 23 -4.862 19.315 12.007 1.00 1.00 N ATOM 354 NH2 ARG A 23 -5.087 18.714 9.813 1.00 1.00 N ATOM 0 H ARG A 23 0.056 15.547 11.126 1.00 1.00 H new ATOM 0 HA ARG A 23 1.253 17.634 9.322 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.281 18.365 9.192 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.806 16.963 8.253 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.871 16.320 9.232 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -1.671 15.514 10.222 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -3.510 16.568 11.579 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -1.924 17.180 12.007 1.00 1.00 H new ATOM 0 HE ARG A 23 -2.409 19.227 10.565 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -4.265 19.414 12.828 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -5.847 19.574 12.059 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -4.661 18.354 8.959 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -6.076 18.962 9.824 1.00 1.00 H new ATOM 368 N ARG A 24 1.731 18.508 11.655 1.00 1.00 N ATOM 369 CA ARG A 24 1.955 19.456 12.792 1.00 1.00 C ATOM 370 C ARG A 24 2.381 20.796 12.183 1.00 1.00 C ATOM 371 O ARG A 24 3.419 21.366 12.462 1.00 1.00 O ATOM 372 CB ARG A 24 3.059 18.871 13.711 1.00 1.00 C ATOM 373 CG ARG A 24 2.702 17.429 14.171 1.00 1.00 C ATOM 374 CD ARG A 24 1.359 17.384 14.931 1.00 1.00 C ATOM 375 NE ARG A 24 1.447 18.296 16.111 1.00 1.00 N ATOM 376 CZ ARG A 24 1.305 17.818 17.317 1.00 1.00 C ATOM 377 NH1 ARG A 24 2.340 17.294 17.913 1.00 1.00 N ATOM 378 NH2 ARG A 24 0.133 17.881 17.887 1.00 1.00 N ATOM 0 H ARG A 24 2.572 18.046 11.310 1.00 1.00 H new ATOM 0 HA ARG A 24 1.058 19.601 13.394 1.00 1.00 H new ATOM 0 HB2 ARG A 24 4.011 18.861 13.180 1.00 1.00 H new ATOM 0 HB3 ARG A 24 3.188 19.512 14.583 1.00 1.00 H new ATOM 0 HG2 ARG A 24 2.650 16.773 13.302 1.00 1.00 H new ATOM 0 HG3 ARG A 24 3.495 17.046 14.813 1.00 1.00 H new ATOM 0 HD2 ARG A 24 0.543 17.691 14.276 1.00 1.00 H new ATOM 0 HD3 ARG A 24 1.142 16.366 15.255 1.00 1.00 H new ATOM 0 HE ARG A 24 1.618 19.292 15.974 1.00 1.00 H new ATOM 0 HH11 ARG A 24 3.241 17.263 17.436 1.00 1.00 H new ATOM 0 HH12 ARG A 24 2.248 16.915 18.856 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -0.654 18.299 17.390 1.00 1.00 H new ATOM 0 HH22 ARG A 24 0.004 17.512 18.829 1.00 1.00 H new ATOM 392 N GLY A 25 1.480 21.221 11.340 1.00 1.00 N ATOM 393 CA GLY A 25 1.546 22.464 10.568 1.00 1.00 C ATOM 394 C GLY A 25 0.168 23.117 10.576 1.00 1.00 C ATOM 395 O GLY A 25 -0.703 22.743 11.339 1.00 1.00 O ATOM 0 H GLY A 25 0.628 20.692 11.152 1.00 1.00 H new ATOM 0 HA2 GLY A 25 2.286 23.138 10.999 1.00 1.00 H new ATOM 0 HA3 GLY A 25 1.861 22.257 9.545 1.00 1.00 H new ATOM 399 N THR A 26 0.024 24.082 9.711 1.00 1.00 N ATOM 400 CA THR A 26 -1.262 24.818 9.590 1.00 1.00 C ATOM 401 C THR A 26 -2.154 24.049 8.612 1.00 1.00 C ATOM 402 O THR A 26 -3.275 23.704 8.934 1.00 1.00 O ATOM 403 CB THR A 26 -0.980 26.258 9.076 1.00 1.00 C ATOM 404 OG1 THR A 26 -0.213 26.113 7.888 1.00 1.00 O ATOM 405 CG2 THR A 26 -0.053 27.025 10.038 1.00 1.00 C ATOM 0 H THR A 26 0.756 24.395 9.073 1.00 1.00 H new ATOM 0 HA THR A 26 -1.765 24.895 10.554 1.00 1.00 H new ATOM 0 HB THR A 26 -1.929 26.782 8.958 1.00 1.00 H new ATOM 0 HG1 THR A 26 -0.814 26.004 7.122 1.00 1.00 H new ATOM 0 HG21 THR A 26 0.125 28.028 9.650 1.00 1.00 H new ATOM 0 HG22 THR A 26 -0.523 27.093 11.019 1.00 1.00 H new ATOM 0 HG23 THR A 26 0.896 26.497 10.127 1.00 1.00 H new ATOM 413 N ASN A 27 -1.618 23.805 7.446 1.00 1.00 N ATOM 414 CA ASN A 27 -2.368 23.056 6.388 1.00 1.00 C ATOM 415 C ASN A 27 -2.494 21.578 6.791 1.00 1.00 C ATOM 416 O ASN A 27 -1.796 21.117 7.675 1.00 1.00 O ATOM 417 CB ASN A 27 -1.610 23.145 5.052 1.00 1.00 C ATOM 418 CG ASN A 27 -1.485 24.600 4.589 1.00 1.00 C ATOM 419 OD1 ASN A 27 -0.901 25.435 5.251 1.00 1.00 O ATOM 420 ND2 ASN A 27 -2.021 24.945 3.450 1.00 1.00 N ATOM 0 H ASN A 27 -0.679 24.096 7.175 1.00 1.00 H new ATOM 0 HA ASN A 27 -3.360 23.495 6.279 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -0.618 22.708 5.163 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -2.132 22.562 4.294 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -1.948 25.908 3.123 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -2.513 24.251 2.887 1.00 1.00 H new ATOM 427 N ILE A 28 -3.381 20.876 6.128 1.00 1.00 N ATOM 428 CA ILE A 28 -3.578 19.423 6.435 1.00 1.00 C ATOM 429 C ILE A 28 -2.355 18.646 5.944 1.00 1.00 C ATOM 430 O ILE A 28 -2.130 17.539 6.390 1.00 1.00 O ATOM 431 CB ILE A 28 -4.834 18.891 5.730 1.00 1.00 C ATOM 432 CG1 ILE A 28 -6.050 19.718 6.207 1.00 1.00 C ATOM 433 CG2 ILE A 28 -5.031 17.382 6.102 1.00 1.00 C ATOM 434 CD1 ILE A 28 -7.320 19.298 5.437 1.00 1.00 C ATOM 0 H ILE A 28 -3.977 21.246 5.388 1.00 1.00 H new ATOM 0 HA ILE A 28 -3.701 19.297 7.511 1.00 1.00 H new ATOM 0 HB ILE A 28 -4.733 18.979 4.648 1.00 1.00 H new ATOM 0 HG12 ILE A 28 -6.200 19.572 7.277 1.00 1.00 H new ATOM 0 HG13 ILE A 28 -5.858 20.780 6.054 1.00 1.00 H new ATOM 0 HG21 ILE A 28 -5.922 16.998 5.605 1.00 1.00 H new ATOM 0 HG22 ILE A 28 -4.160 16.811 5.779 1.00 1.00 H new ATOM 0 HG23 ILE A 28 -5.148 17.286 7.181 1.00 1.00 H new ATOM 0 HD11 ILE A 28 -8.168 19.889 5.784 1.00 1.00 H new ATOM 0 HD12 ILE A 28 -7.172 19.467 4.371 1.00 1.00 H new ATOM 0 HD13 ILE A 28 -7.519 18.241 5.612 1.00 1.00 H new ATOM 446 N GLU A 29 -1.622 19.267 5.045 1.00 1.00 N ATOM 447 CA GLU A 29 -0.387 18.676 4.442 1.00 1.00 C ATOM 448 C GLU A 29 0.381 17.909 5.520 1.00 1.00 C ATOM 449 O GLU A 29 1.131 18.451 6.310 1.00 1.00 O ATOM 450 CB GLU A 29 0.464 19.815 3.867 1.00 1.00 C ATOM 451 CG GLU A 29 -0.287 20.485 2.699 1.00 1.00 C ATOM 452 CD GLU A 29 0.576 21.626 2.132 1.00 1.00 C ATOM 453 OE1 GLU A 29 0.719 22.610 2.842 1.00 1.00 O ATOM 454 OE2 GLU A 29 1.049 21.449 1.020 1.00 1.00 O ATOM 0 H GLU A 29 -1.843 20.199 4.693 1.00 1.00 H new ATOM 0 HA GLU A 29 -0.640 17.981 3.641 1.00 1.00 H new ATOM 0 HB2 GLU A 29 0.678 20.549 4.643 1.00 1.00 H new ATOM 0 HB3 GLU A 29 1.422 19.427 3.521 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -0.501 19.753 1.920 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -1.246 20.874 3.042 1.00 1.00 H new ATOM 461 N LYS A 30 0.123 16.631 5.476 1.00 1.00 N ATOM 462 CA LYS A 30 0.728 15.664 6.422 1.00 1.00 C ATOM 463 C LYS A 30 2.012 15.120 5.798 1.00 1.00 C ATOM 464 O LYS A 30 1.994 14.695 4.667 1.00 1.00 O ATOM 465 CB LYS A 30 -0.354 14.637 6.629 1.00 1.00 C ATOM 466 CG LYS A 30 -0.158 14.018 7.977 1.00 1.00 C ATOM 467 CD LYS A 30 -1.388 13.316 8.454 1.00 1.00 C ATOM 468 CE LYS A 30 -1.728 12.155 7.581 1.00 1.00 C ATOM 469 NZ LYS A 30 -2.877 11.490 8.206 1.00 1.00 N ATOM 0 H LYS A 30 -0.507 16.207 4.795 1.00 1.00 H new ATOM 0 HA LYS A 30 1.031 16.073 7.386 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -1.338 15.102 6.564 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -0.309 13.875 5.851 1.00 1.00 H new ATOM 0 HG2 LYS A 30 0.670 13.310 7.934 1.00 1.00 H new ATOM 0 HG3 LYS A 30 0.120 14.791 8.694 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -1.238 12.972 9.477 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -2.224 14.016 8.472 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -1.973 12.486 6.572 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -0.883 11.472 7.496 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -2.715 10.463 8.225 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -2.994 11.840 9.178 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.737 11.695 7.658 1.00 1.00 H new ATOM 483 N ARG A 31 3.106 15.106 6.512 1.00 1.00 N ATOM 484 CA ARG A 31 4.351 14.590 5.889 1.00 1.00 C ATOM 485 C ARG A 31 4.435 13.119 6.211 1.00 1.00 C ATOM 486 O ARG A 31 3.955 12.717 7.247 1.00 1.00 O ATOM 487 CB ARG A 31 5.572 15.313 6.458 1.00 1.00 C ATOM 488 CG ARG A 31 5.438 16.842 6.345 1.00 1.00 C ATOM 489 CD ARG A 31 5.249 17.301 4.883 1.00 1.00 C ATOM 490 NE ARG A 31 5.189 18.793 4.873 1.00 1.00 N ATOM 491 CZ ARG A 31 4.136 19.410 4.409 1.00 1.00 C ATOM 492 NH1 ARG A 31 3.916 19.411 3.123 1.00 1.00 N ATOM 493 NH2 ARG A 31 3.341 20.007 5.253 1.00 1.00 N ATOM 0 H ARG A 31 3.189 15.423 7.478 1.00 1.00 H new ATOM 0 HA ARG A 31 4.334 14.756 4.812 1.00 1.00 H new ATOM 0 HB2 ARG A 31 5.703 15.036 7.504 1.00 1.00 H new ATOM 0 HB3 ARG A 31 6.467 14.987 5.928 1.00 1.00 H new ATOM 0 HG2 ARG A 31 4.590 17.176 6.942 1.00 1.00 H new ATOM 0 HG3 ARG A 31 6.327 17.315 6.761 1.00 1.00 H new ATOM 0 HD2 ARG A 31 6.073 16.948 4.263 1.00 1.00 H new ATOM 0 HD3 ARG A 31 4.334 16.880 4.466 1.00 1.00 H new ATOM 0 HE ARG A 31 5.976 19.334 5.231 1.00 1.00 H new ATOM 0 HH11 ARG A 31 4.562 18.934 2.495 1.00 1.00 H new ATOM 0 HH12 ARG A 31 3.097 19.889 2.746 1.00 1.00 H new ATOM 0 HH21 ARG A 31 3.548 19.985 6.252 1.00 1.00 H new ATOM 0 HH22 ARG A 31 2.512 20.496 4.915 1.00 1.00 H new ATOM 507 N CYS A 32 5.061 12.406 5.314 1.00 1.00 N ATOM 508 CA CYS A 32 5.246 10.924 5.412 1.00 1.00 C ATOM 509 C CYS A 32 6.434 10.341 6.188 1.00 1.00 C ATOM 510 O CYS A 32 7.545 10.300 5.693 1.00 1.00 O ATOM 511 CB CYS A 32 5.284 10.384 3.968 1.00 1.00 C ATOM 512 SG CYS A 32 3.820 9.589 3.267 1.00 1.00 S ATOM 0 H CYS A 32 5.473 12.811 4.474 1.00 1.00 H new ATOM 0 HA CYS A 32 4.407 10.601 6.028 1.00 1.00 H new ATOM 0 HB2 CYS A 32 5.545 11.218 3.316 1.00 1.00 H new ATOM 0 HB3 CYS A 32 6.102 9.666 3.911 1.00 1.00 H new ATOM 517 N ARG A 33 6.159 9.904 7.392 1.00 1.00 N ATOM 518 CA ARG A 33 7.210 9.301 8.251 1.00 1.00 C ATOM 519 C ARG A 33 6.796 7.822 8.522 1.00 1.00 C ATOM 520 O ARG A 33 5.728 7.412 8.067 1.00 1.00 O ATOM 521 CB ARG A 33 7.294 10.109 9.568 1.00 1.00 C ATOM 522 CG ARG A 33 7.291 11.647 9.324 1.00 1.00 C ATOM 523 CD ARG A 33 8.484 12.096 8.457 1.00 1.00 C ATOM 524 NE ARG A 33 9.754 11.761 9.166 1.00 1.00 N ATOM 525 CZ ARG A 33 10.600 12.709 9.465 1.00 1.00 C ATOM 526 NH1 ARG A 33 11.333 13.224 8.516 1.00 1.00 N ATOM 527 NH2 ARG A 33 10.684 13.110 10.704 1.00 1.00 N ATOM 528 OXT ARG A 33 7.588 7.170 9.182 1.00 1.00 O ATOM 0 H ARG A 33 5.233 9.943 7.818 1.00 1.00 H new ATOM 0 HA ARG A 33 8.190 9.323 7.775 1.00 1.00 H new ATOM 0 HB2 ARG A 33 6.452 9.844 10.208 1.00 1.00 H new ATOM 0 HB3 ARG A 33 8.201 9.831 10.104 1.00 1.00 H new ATOM 0 HG2 ARG A 33 6.360 11.935 8.836 1.00 1.00 H new ATOM 0 HG3 ARG A 33 7.323 12.166 10.282 1.00 1.00 H new ATOM 0 HD2 ARG A 33 8.452 11.600 7.487 1.00 1.00 H new ATOM 0 HD3 ARG A 33 8.430 13.168 8.268 1.00 1.00 H new ATOM 0 HE ARG A 33 9.960 10.794 9.416 1.00 1.00 H new ATOM 0 HH11 ARG A 33 11.240 12.885 7.559 1.00 1.00 H new ATOM 0 HH12 ARG A 33 11.999 13.966 8.732 1.00 1.00 H new ATOM 0 HH21 ARG A 33 10.095 12.684 11.419 1.00 1.00 H new ATOM 0 HH22 ARG A 33 11.339 13.850 10.957 1.00 1.00 H new TER 542 ARG A 33