USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 1 LYS N :NH3+ 137:sc= 0.0271 (180deg=-0.174) USER MOD Single : A 1 LYS NZ :NH3+ -178:sc= 1.05 (180deg=0.927) USER MOD Single : A 2 THR OG1 : rot -60:sc= -6.95! USER MOD Single : A 5 ASN : amide:sc= -6.46! C(o=-6.5!,f=-1.7!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00457) USER MOD Single : A 19 ASN : amide:sc= -11.3! C(o=-11!,f=-3.2!) USER MOD Single : A 21 ASN : amide:sc= -4.66! K(o=-4.7!,f=-1.4) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.1 X(o=-0.1,f=-0.1) USER MOD Single : A 26 ASN : amide:sc= -1.53 K(o=-1.5,f=0) USER MOD Single : A 27 ASN : amide:sc= 1.17 K(o=1.2,f=-0.36) USER MOD Single : A 29 HIS : no HD1:sc= -0.0806 K(o=-0.081,f=-0.58) USER MOD Single : A 32 SER OG : rot 164:sc= 0.28 USER MOD Single : A 44 THR OG1 : rot -178:sc= -3.82! USER MOD Single : A 45 ASN : amide:sc= -5.05! C(o=-5!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.630 6.301 6.522 1.00 0.00 N ATOM 2 CA LYS A 1 12.082 5.216 5.681 1.00 0.00 C ATOM 3 C LYS A 1 12.316 5.535 4.210 1.00 0.00 C ATOM 4 O LYS A 1 13.081 6.443 3.884 1.00 0.00 O ATOM 5 CB LYS A 1 10.581 5.041 5.957 1.00 0.00 C ATOM 6 CG LYS A 1 9.761 6.292 5.677 1.00 0.00 C ATOM 7 CD LYS A 1 8.280 6.090 5.978 1.00 0.00 C ATOM 8 CE LYS A 1 8.027 5.833 7.458 1.00 0.00 C ATOM 9 NZ LYS A 1 6.578 5.706 7.766 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 11.958 6.523 7.284 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.534 5.996 6.936 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.785 7.148 5.939 1.00 0.00 H new ATOM 0 HA LYS A 1 12.591 4.284 5.925 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.201 4.223 5.346 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.443 4.752 6.999 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.143 7.117 6.279 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.882 6.577 4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.723 6.972 5.663 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.903 5.250 5.395 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.542 4.921 7.760 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.451 6.648 8.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.451 5.566 8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.083 6.572 7.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.184 4.891 7.254 1.00 0.00 H new ATOM 25 N THR A 2 11.674 4.788 3.331 1.00 0.00 N ATOM 26 CA THR A 2 11.712 5.081 1.911 1.00 0.00 C ATOM 27 C THR A 2 10.414 5.754 1.511 1.00 0.00 C ATOM 28 O THR A 2 9.557 5.987 2.367 1.00 0.00 O ATOM 29 CB THR A 2 11.944 3.832 1.053 1.00 0.00 C ATOM 30 OG1 THR A 2 10.849 2.934 1.197 1.00 0.00 O ATOM 31 CG2 THR A 2 13.237 3.141 1.450 1.00 0.00 C ATOM 0 H THR A 2 11.117 3.970 3.578 1.00 0.00 H new ATOM 0 HA THR A 2 12.558 5.744 1.731 1.00 0.00 H new ATOM 0 HB THR A 2 12.022 4.139 0.010 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.766 2.667 2.136 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.383 2.257 0.829 1.00 0.00 H new ATOM 0 HG22 THR A 2 14.073 3.825 1.309 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.184 2.844 2.497 1.00 0.00 H new ATOM 39 N CYS A 3 10.291 6.110 0.246 1.00 0.00 N ATOM 40 CA CYS A 3 9.112 6.818 -0.236 1.00 0.00 C ATOM 41 C CYS A 3 7.847 6.058 0.154 1.00 0.00 C ATOM 42 O CYS A 3 7.585 4.954 -0.333 1.00 0.00 O ATOM 43 CB CYS A 3 9.179 6.977 -1.755 1.00 0.00 C ATOM 44 SG CYS A 3 10.768 7.640 -2.353 1.00 0.00 S ATOM 0 H CYS A 3 10.992 5.922 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 3 9.085 7.807 0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.001 6.008 -2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.375 7.638 -2.078 1.00 0.00 H new ATOM 49 N GLU A 4 7.068 6.651 1.035 1.00 0.00 N ATOM 50 CA GLU A 4 5.897 5.990 1.566 1.00 0.00 C ATOM 51 C GLU A 4 4.649 6.738 1.168 1.00 0.00 C ATOM 52 O GLU A 4 4.521 7.939 1.418 1.00 0.00 O ATOM 53 CB GLU A 4 5.980 5.894 3.088 1.00 0.00 C ATOM 54 CG GLU A 4 4.752 5.259 3.722 1.00 0.00 C ATOM 55 CD GLU A 4 4.797 5.319 5.234 1.00 0.00 C ATOM 56 OE1 GLU A 4 4.419 6.358 5.803 1.00 0.00 O ATOM 57 OE2 GLU A 4 5.235 4.332 5.864 1.00 0.00 O1- ATOM 0 H GLU A 4 7.226 7.591 1.398 1.00 0.00 H new ATOM 0 HA GLU A 4 5.855 4.982 1.152 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.861 5.313 3.360 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.117 6.894 3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.856 5.768 3.366 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.676 4.220 3.403 1.00 0.00 H new ATOM 64 N ASN A 5 3.730 6.031 0.551 1.00 0.00 N ATOM 65 CA ASN A 5 2.468 6.625 0.193 1.00 0.00 C ATOM 66 C ASN A 5 1.352 5.875 0.851 1.00 0.00 C ATOM 67 O ASN A 5 1.427 4.668 1.072 1.00 0.00 O ATOM 68 CB ASN A 5 2.228 6.577 -1.296 1.00 0.00 C ATOM 69 CG ASN A 5 1.231 7.603 -1.779 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.601 8.662 -2.276 1.00 0.00 O ATOM 71 ND2 ASN A 5 -0.040 7.311 -1.595 1.00 0.00 N ATOM 0 H ASN A 5 3.834 5.051 0.289 1.00 0.00 H new ATOM 0 HA ASN A 5 2.499 7.664 0.521 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.175 6.730 -1.814 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.874 5.582 -1.567 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.761 7.978 -1.870 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.303 6.418 -1.178 1.00 0.00 H new ATOM 78 N LEU A 6 0.317 6.597 1.134 1.00 0.00 N ATOM 79 CA LEU A 6 -0.871 6.010 1.698 1.00 0.00 C ATOM 80 C LEU A 6 -1.822 5.679 0.574 1.00 0.00 C ATOM 81 O LEU A 6 -2.341 6.564 -0.095 1.00 0.00 O ATOM 82 CB LEU A 6 -1.530 6.925 2.726 1.00 0.00 C ATOM 83 CG LEU A 6 -2.097 6.197 3.953 1.00 0.00 C ATOM 84 CD1 LEU A 6 -2.844 7.163 4.847 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.006 5.074 3.535 1.00 0.00 C ATOM 0 H LEU A 6 0.263 7.605 0.985 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.597 5.100 2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.799 7.661 3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.336 7.475 2.241 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.260 5.777 4.511 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.238 6.628 5.711 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.165 7.946 5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.667 7.611 4.291 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.396 4.573 4.421 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.834 5.475 2.951 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.447 4.360 2.930 1.00 0.00 H new ATOM 97 N SER A 7 -2.016 4.408 0.359 1.00 0.00 N ATOM 98 CA SER A 7 -2.864 3.938 -0.695 1.00 0.00 C ATOM 99 C SER A 7 -4.292 3.850 -0.182 1.00 0.00 C ATOM 100 O SER A 7 -4.559 3.182 0.823 1.00 0.00 O ATOM 101 CB SER A 7 -2.368 2.576 -1.163 1.00 0.00 C ATOM 102 OG SER A 7 -0.970 2.607 -1.410 1.00 0.00 O ATOM 0 H SER A 7 -1.587 3.667 0.914 1.00 0.00 H new ATOM 0 HA SER A 7 -2.840 4.626 -1.540 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.592 1.823 -0.407 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.896 2.284 -2.071 1.00 0.00 H new ATOM 0 HG SER A 7 -0.671 1.723 -1.708 1.00 0.00 H new ATOM 108 N GLY A 8 -5.190 4.553 -0.846 1.00 0.00 N ATOM 109 CA GLY A 8 -6.577 4.528 -0.459 1.00 0.00 C ATOM 110 C GLY A 8 -7.309 5.769 -0.900 1.00 0.00 C ATOM 111 O GLY A 8 -7.341 6.092 -2.087 1.00 0.00 O ATOM 0 H GLY A 8 -4.980 5.144 -1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.058 3.651 -0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.649 4.430 0.624 1.00 0.00 H new ATOM 115 N THR A 9 -7.895 6.465 0.053 1.00 0.00 N ATOM 116 CA THR A 9 -8.631 7.681 -0.240 1.00 0.00 C ATOM 117 C THR A 9 -7.692 8.817 -0.659 1.00 0.00 C ATOM 118 O THR A 9 -7.947 9.493 -1.657 1.00 0.00 O ATOM 119 CB THR A 9 -9.514 8.113 0.956 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.097 9.399 0.712 1.00 0.00 O ATOM 121 CG2 THR A 9 -8.724 8.148 2.253 1.00 0.00 C ATOM 0 H THR A 9 -7.876 6.209 1.040 1.00 0.00 H new ATOM 0 HA THR A 9 -9.290 7.462 -1.080 1.00 0.00 H new ATOM 0 HB THR A 9 -10.305 7.370 1.059 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.653 9.656 1.477 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.378 8.456 3.069 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.324 7.156 2.462 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.902 8.858 2.159 1.00 0.00 H new ATOM 129 N PHE A 10 -6.608 9.024 0.081 1.00 0.00 N ATOM 130 CA PHE A 10 -5.660 10.069 -0.263 1.00 0.00 C ATOM 131 C PHE A 10 -4.597 9.505 -1.180 1.00 0.00 C ATOM 132 O PHE A 10 -4.297 8.316 -1.115 1.00 0.00 O ATOM 133 CB PHE A 10 -4.961 10.652 0.971 1.00 0.00 C ATOM 134 CG PHE A 10 -5.656 10.412 2.275 1.00 0.00 C ATOM 135 CD1 PHE A 10 -5.343 9.298 3.033 1.00 0.00 C ATOM 136 CD2 PHE A 10 -6.599 11.303 2.751 1.00 0.00 C ATOM 137 CE1 PHE A 10 -5.964 9.076 4.247 1.00 0.00 C ATOM 138 CE2 PHE A 10 -7.226 11.087 3.961 1.00 0.00 C ATOM 139 CZ PHE A 10 -6.908 9.973 4.711 1.00 0.00 C ATOM 0 H PHE A 10 -6.368 8.486 0.914 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.225 10.864 -0.749 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.957 10.232 1.031 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.849 11.727 0.830 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.606 8.595 2.672 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.848 12.178 2.169 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.713 8.204 4.832 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.964 11.788 4.321 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.396 9.802 5.659 1.00 0.00 H new ATOM 149 N LYS A 11 -4.050 10.354 -2.037 1.00 0.00 N ATOM 150 CA LYS A 11 -2.801 10.051 -2.729 1.00 0.00 C ATOM 151 C LYS A 11 -2.916 8.824 -3.641 1.00 0.00 C ATOM 152 O LYS A 11 -1.925 8.136 -3.892 1.00 0.00 O ATOM 153 CB LYS A 11 -1.711 9.807 -1.685 1.00 0.00 C ATOM 154 CG LYS A 11 -1.550 10.922 -0.664 1.00 0.00 C ATOM 155 CD LYS A 11 -1.130 10.357 0.687 1.00 0.00 C ATOM 156 CE LYS A 11 -0.616 11.439 1.627 1.00 0.00 C ATOM 157 NZ LYS A 11 -1.652 12.459 1.937 1.00 0.00 N1+ ATOM 0 H LYS A 11 -4.451 11.262 -2.272 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.555 10.902 -3.365 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.933 8.879 -1.158 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.760 9.663 -2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.805 11.637 -1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.489 11.466 -0.561 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.979 9.851 1.147 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.353 9.607 0.540 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.274 10.979 2.554 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.248 11.928 1.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.265 13.155 2.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.936 12.942 1.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.480 11.995 2.361 1.00 0.00 H new ATOM 171 N GLY A 12 -4.116 8.553 -4.126 1.00 0.00 N ATOM 172 CA GLY A 12 -4.320 7.424 -5.018 1.00 0.00 C ATOM 173 C GLY A 12 -4.843 6.189 -4.298 1.00 0.00 C ATOM 174 O GLY A 12 -4.419 5.895 -3.181 1.00 0.00 O ATOM 0 H GLY A 12 -4.956 9.093 -3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.024 7.708 -5.800 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.378 7.181 -5.509 1.00 0.00 H new ATOM 178 N PRO A 13 -5.764 5.432 -4.922 1.00 0.00 N ATOM 179 CA PRO A 13 -6.380 4.248 -4.318 1.00 0.00 C ATOM 180 C PRO A 13 -5.525 2.993 -4.481 1.00 0.00 C ATOM 181 O PRO A 13 -4.352 3.070 -4.854 1.00 0.00 O ATOM 182 CB PRO A 13 -7.692 4.091 -5.104 1.00 0.00 C ATOM 183 CG PRO A 13 -7.713 5.199 -6.112 1.00 0.00 C ATOM 184 CD PRO A 13 -6.295 5.653 -6.267 1.00 0.00 C ATOM 0 HA PRO A 13 -6.512 4.369 -3.243 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.738 3.118 -5.594 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.554 4.154 -4.439 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.116 4.852 -7.063 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.349 6.018 -5.776 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.759 5.073 -7.019 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.231 6.699 -6.566 1.00 0.00 H new ATOM 192 N CYS A 14 -6.118 1.833 -4.204 1.00 0.00 N ATOM 193 CA CYS A 14 -5.404 0.568 -4.319 1.00 0.00 C ATOM 194 C CYS A 14 -6.382 -0.609 -4.455 1.00 0.00 C ATOM 195 O CYS A 14 -6.792 -0.944 -5.564 1.00 0.00 O ATOM 196 CB CYS A 14 -4.478 0.372 -3.117 1.00 0.00 C ATOM 197 SG CYS A 14 -2.810 -0.245 -3.520 1.00 0.00 S ATOM 0 H CYS A 14 -7.088 1.745 -3.900 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.796 0.598 -5.223 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.380 1.323 -2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.949 -0.325 -2.425 1.00 0.00 H new ATOM 202 N ILE A 15 -6.782 -1.215 -3.329 1.00 0.00 N ATOM 203 CA ILE A 15 -7.661 -2.392 -3.358 1.00 0.00 C ATOM 204 C ILE A 15 -8.601 -2.426 -2.146 1.00 0.00 C ATOM 205 O ILE A 15 -8.182 -2.203 -1.009 1.00 0.00 O ATOM 206 CB ILE A 15 -6.859 -3.710 -3.378 1.00 0.00 C ATOM 207 CG1 ILE A 15 -6.010 -3.834 -2.106 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.998 -3.818 -4.631 1.00 0.00 C ATOM 209 CD1 ILE A 15 -4.950 -4.905 -2.190 1.00 0.00 C ATOM 0 H ILE A 15 -6.513 -0.912 -2.393 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.243 -2.305 -4.276 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.566 -4.540 -3.401 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.531 -2.876 -1.904 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.665 -4.048 -1.261 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.446 -4.758 -4.613 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.636 -3.788 -5.514 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.295 -2.985 -4.662 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.389 -4.936 -1.256 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.423 -5.872 -2.361 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.272 -4.682 -3.013 1.00 0.00 H new ATOM 221 N PRO A 16 -9.879 -2.738 -2.357 1.00 0.00 N ATOM 222 CA PRO A 16 -10.880 -2.725 -1.299 1.00 0.00 C ATOM 223 C PRO A 16 -11.003 -4.068 -0.578 1.00 0.00 C ATOM 224 O PRO A 16 -12.019 -4.352 0.050 1.00 0.00 O ATOM 225 CB PRO A 16 -12.158 -2.405 -2.069 1.00 0.00 C ATOM 226 CG PRO A 16 -11.957 -3.003 -3.428 1.00 0.00 C ATOM 227 CD PRO A 16 -10.465 -3.148 -3.643 1.00 0.00 C ATOM 0 HA PRO A 16 -10.639 -2.017 -0.506 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -13.032 -2.831 -1.576 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.321 -1.329 -2.132 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.451 -3.972 -3.498 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.395 -2.366 -4.196 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.196 -4.174 -3.895 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.116 -2.517 -4.460 1.00 0.00 H new ATOM 235 N ASP A 17 -9.958 -4.885 -0.657 1.00 0.00 N ATOM 236 CA ASP A 17 -9.997 -6.227 -0.076 1.00 0.00 C ATOM 237 C ASP A 17 -9.605 -6.230 1.400 1.00 0.00 C ATOM 238 O ASP A 17 -9.917 -7.169 2.128 1.00 0.00 O ATOM 239 CB ASP A 17 -9.084 -7.182 -0.842 1.00 0.00 C ATOM 240 CG ASP A 17 -9.499 -7.369 -2.284 1.00 0.00 C ATOM 241 OD1 ASP A 17 -10.283 -8.298 -2.567 1.00 0.00 O ATOM 242 OD2 ASP A 17 -9.040 -6.585 -3.140 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.078 -4.646 -1.114 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.030 -6.567 -0.155 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.063 -6.803 -0.810 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.080 -8.151 -0.342 1.00 0.00 H new ATOM 247 N GLY A 18 -8.912 -5.181 1.843 1.00 0.00 N ATOM 248 CA GLY A 18 -8.527 -5.096 3.246 1.00 0.00 C ATOM 249 C GLY A 18 -7.355 -5.995 3.593 1.00 0.00 C ATOM 250 O GLY A 18 -7.283 -6.557 4.678 1.00 0.00 O ATOM 0 H GLY A 18 -8.613 -4.396 1.264 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.270 -4.064 3.485 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.381 -5.364 3.869 1.00 0.00 H new ATOM 254 N ASN A 19 -6.416 -6.071 2.670 1.00 0.00 N ATOM 255 CA ASN A 19 -5.272 -6.968 2.753 1.00 0.00 C ATOM 256 C ASN A 19 -4.024 -6.188 2.388 1.00 0.00 C ATOM 257 O ASN A 19 -3.136 -6.690 1.704 1.00 0.00 O ATOM 258 CB ASN A 19 -5.431 -8.116 1.751 1.00 0.00 C ATOM 259 CG ASN A 19 -5.478 -7.615 0.313 1.00 0.00 C ATOM 260 OD1 ASN A 19 -4.863 -8.193 -0.583 1.00 0.00 O ATOM 261 ND2 ASN A 19 -6.259 -6.569 0.084 1.00 0.00 N ATOM 0 H ASN A 19 -6.424 -5.501 1.824 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.202 -7.372 3.763 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.602 -8.814 1.865 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.345 -8.667 1.973 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.369 -6.213 -0.865 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.750 -6.120 0.857 1.00 0.00 H new ATOM 268 N CYS A 20 -3.964 -4.961 2.874 1.00 0.00 N ATOM 269 CA CYS A 20 -3.006 -4.002 2.409 1.00 0.00 C ATOM 270 C CYS A 20 -1.561 -4.502 2.478 1.00 0.00 C ATOM 271 O CYS A 20 -0.980 -4.851 1.443 1.00 0.00 O ATOM 272 CB CYS A 20 -3.176 -2.666 3.153 1.00 0.00 C ATOM 273 SG CYS A 20 -2.859 -2.672 4.936 1.00 0.00 S ATOM 0 H CYS A 20 -4.585 -4.611 3.604 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.211 -3.844 1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.511 -1.935 2.693 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.195 -2.315 2.991 1.00 0.00 H new ATOM 278 N ASN A 21 -0.990 -4.535 3.681 1.00 0.00 N ATOM 279 CA ASN A 21 0.427 -4.867 3.855 1.00 0.00 C ATOM 280 C ASN A 21 0.807 -6.172 3.158 1.00 0.00 C ATOM 281 O ASN A 21 1.819 -6.230 2.463 1.00 0.00 O ATOM 282 CB ASN A 21 0.828 -4.905 5.341 1.00 0.00 C ATOM 283 CG ASN A 21 0.137 -5.988 6.150 1.00 0.00 C ATOM 284 OD1 ASN A 21 0.732 -6.568 7.058 1.00 0.00 O ATOM 285 ND2 ASN A 21 -1.122 -6.249 5.850 1.00 0.00 N ATOM 0 H ASN A 21 -1.485 -4.336 4.551 1.00 0.00 H new ATOM 0 HA ASN A 21 0.989 -4.065 3.376 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.906 -5.049 5.410 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.606 -3.936 5.789 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.637 -6.953 6.378 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.580 -5.746 5.090 1.00 0.00 H new ATOM 292 N LYS A 22 -0.007 -7.202 3.304 1.00 0.00 N ATOM 293 CA LYS A 22 0.300 -8.484 2.692 1.00 0.00 C ATOM 294 C LYS A 22 0.248 -8.416 1.168 1.00 0.00 C ATOM 295 O LYS A 22 1.019 -9.095 0.499 1.00 0.00 O ATOM 296 CB LYS A 22 -0.624 -9.587 3.216 1.00 0.00 C ATOM 297 CG LYS A 22 -2.059 -9.153 3.468 1.00 0.00 C ATOM 298 CD LYS A 22 -2.901 -10.327 3.938 1.00 0.00 C ATOM 299 CE LYS A 22 -4.254 -9.877 4.455 1.00 0.00 C ATOM 300 NZ LYS A 22 -5.147 -11.026 4.744 1.00 0.00 N1+ ATOM 0 H LYS A 22 -0.877 -7.178 3.835 1.00 0.00 H new ATOM 0 HA LYS A 22 1.323 -8.733 2.975 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.629 -10.408 2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.209 -9.977 4.145 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.079 -8.362 4.218 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.484 -8.737 2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.041 -11.027 3.114 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.371 -10.863 4.725 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.118 -9.286 5.361 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.726 -9.227 3.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.061 -10.676 5.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.298 -11.576 3.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.709 -11.633 5.466 1.00 0.00 H new ATOM 314 N HIS A 23 -0.630 -7.585 0.613 1.00 0.00 N ATOM 315 CA HIS A 23 -0.749 -7.487 -0.838 1.00 0.00 C ATOM 316 C HIS A 23 0.561 -7.021 -1.455 1.00 0.00 C ATOM 317 O HIS A 23 1.153 -7.734 -2.261 1.00 0.00 O ATOM 318 CB HIS A 23 -1.877 -6.548 -1.260 1.00 0.00 C ATOM 319 CG HIS A 23 -2.162 -6.601 -2.734 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.644 -5.699 -3.642 1.00 0.00 N ATOM 321 CD2 HIS A 23 -2.919 -7.460 -3.455 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.073 -6.002 -4.852 1.00 0.00 C ATOM 323 NE2 HIS A 23 -2.846 -7.066 -4.766 1.00 0.00 N ATOM 0 H HIS A 23 -1.261 -6.978 1.137 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.988 -8.486 -1.203 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.782 -6.806 -0.711 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.616 -5.527 -0.982 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.477 -8.300 -3.069 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.832 -5.469 -5.760 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.314 -7.523 -5.549 1.00 0.00 H new ATOM 332 N CYS A 24 1.017 -5.832 -1.076 1.00 0.00 N ATOM 333 CA CYS A 24 2.301 -5.339 -1.569 1.00 0.00 C ATOM 334 C CYS A 24 3.380 -6.379 -1.323 1.00 0.00 C ATOM 335 O CYS A 24 4.014 -6.839 -2.257 1.00 0.00 O ATOM 336 CB CYS A 24 2.739 -4.054 -0.872 1.00 0.00 C ATOM 337 SG CYS A 24 1.979 -2.481 -1.416 1.00 0.00 S ATOM 0 H CYS A 24 0.529 -5.201 -0.441 1.00 0.00 H new ATOM 0 HA CYS A 24 2.169 -5.139 -2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.543 -4.169 0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.819 -3.962 -0.989 1.00 0.00 H new ATOM 342 N ARG A 25 3.549 -6.776 -0.062 1.00 0.00 N ATOM 343 CA ARG A 25 4.672 -7.613 0.337 1.00 0.00 C ATOM 344 C ARG A 25 4.692 -8.978 -0.332 1.00 0.00 C ATOM 345 O ARG A 25 5.756 -9.545 -0.553 1.00 0.00 O ATOM 346 CB ARG A 25 4.731 -7.767 1.848 1.00 0.00 C ATOM 347 CG ARG A 25 5.519 -6.643 2.469 1.00 0.00 C ATOM 348 CD ARG A 25 4.602 -5.542 2.926 1.00 0.00 C ATOM 349 NE ARG A 25 4.048 -5.835 4.249 1.00 0.00 N ATOM 350 CZ ARG A 25 4.566 -5.420 5.406 1.00 0.00 C ATOM 351 NH1 ARG A 25 5.671 -4.691 5.430 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 3.979 -5.760 6.545 1.00 0.00 N ATOM 0 H ARG A 25 2.918 -6.529 0.700 1.00 0.00 H new ATOM 0 HA ARG A 25 5.562 -7.088 -0.010 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.721 -7.778 2.257 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.189 -8.723 2.103 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.094 -7.019 3.315 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.235 -6.251 1.746 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.148 -4.599 2.957 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.791 -5.418 2.208 1.00 0.00 H new ATOM 0 HE ARG A 25 3.200 -6.400 4.289 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.136 -4.441 4.557 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.057 -4.380 6.321 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.137 -6.335 6.533 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.370 -5.446 7.434 1.00 0.00 H new ATOM 366 N ASN A 26 3.532 -9.498 -0.654 1.00 0.00 N ATOM 367 CA ASN A 26 3.451 -10.821 -1.274 1.00 0.00 C ATOM 368 C ASN A 26 3.661 -10.736 -2.776 1.00 0.00 C ATOM 369 O ASN A 26 4.372 -11.549 -3.359 1.00 0.00 O ATOM 370 CB ASN A 26 2.108 -11.497 -0.979 1.00 0.00 C ATOM 371 CG ASN A 26 2.022 -12.078 0.422 1.00 0.00 C ATOM 372 OD1 ASN A 26 1.306 -13.050 0.661 1.00 0.00 O ATOM 373 ND2 ASN A 26 2.754 -11.495 1.353 1.00 0.00 N ATOM 0 H ASN A 26 2.633 -9.040 -0.504 1.00 0.00 H new ATOM 0 HA ASN A 26 4.247 -11.426 -0.840 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.306 -10.771 -1.113 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.942 -12.293 -1.705 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.739 -11.849 2.310 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.335 -10.691 1.116 1.00 0.00 H new ATOM 380 N ASN A 27 3.053 -9.740 -3.398 1.00 0.00 N ATOM 381 CA ASN A 27 3.064 -9.634 -4.850 1.00 0.00 C ATOM 382 C ASN A 27 4.297 -8.891 -5.362 1.00 0.00 C ATOM 383 O ASN A 27 5.012 -9.387 -6.232 1.00 0.00 O ATOM 384 CB ASN A 27 1.788 -8.945 -5.335 1.00 0.00 C ATOM 385 CG ASN A 27 0.536 -9.728 -4.985 1.00 0.00 C ATOM 386 OD1 ASN A 27 0.096 -10.588 -5.748 1.00 0.00 O ATOM 387 ND2 ASN A 27 -0.046 -9.440 -3.829 1.00 0.00 N ATOM 0 H ASN A 27 2.546 -8.994 -2.923 1.00 0.00 H new ATOM 0 HA ASN A 27 3.105 -10.646 -5.254 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.726 -7.950 -4.894 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.839 -8.812 -6.416 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.889 -9.938 -3.545 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.350 -8.720 -3.224 1.00 0.00 H new ATOM 394 N GLU A 28 4.547 -7.703 -4.823 1.00 0.00 N ATOM 395 CA GLU A 28 5.660 -6.875 -5.285 1.00 0.00 C ATOM 396 C GLU A 28 6.787 -6.843 -4.246 1.00 0.00 C ATOM 397 O GLU A 28 7.939 -6.536 -4.552 1.00 0.00 O ATOM 398 CB GLU A 28 5.157 -5.454 -5.573 1.00 0.00 C ATOM 399 CG GLU A 28 6.185 -4.549 -6.227 1.00 0.00 C ATOM 400 CD GLU A 28 6.618 -5.029 -7.596 1.00 0.00 C ATOM 401 OE1 GLU A 28 6.073 -4.532 -8.604 1.00 0.00 O ATOM 402 OE2 GLU A 28 7.509 -5.900 -7.674 1.00 0.00 O1- ATOM 0 H GLU A 28 3.998 -7.291 -4.069 1.00 0.00 H new ATOM 0 HA GLU A 28 6.062 -7.307 -6.201 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.281 -5.515 -6.218 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.833 -4.999 -4.637 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.771 -3.545 -6.316 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.060 -4.477 -5.581 1.00 0.00 H new ATOM 409 N HIS A 29 6.416 -7.179 -3.017 1.00 0.00 N ATOM 410 CA HIS A 29 7.312 -7.232 -1.873 1.00 0.00 C ATOM 411 C HIS A 29 7.855 -5.856 -1.528 1.00 0.00 C ATOM 412 O HIS A 29 9.064 -5.648 -1.483 1.00 0.00 O ATOM 413 CB HIS A 29 8.458 -8.229 -2.047 1.00 0.00 C ATOM 414 CG HIS A 29 8.859 -8.821 -0.729 1.00 0.00 C ATOM 415 ND1 HIS A 29 8.790 -8.112 0.452 1.00 0.00 N ATOM 416 CD2 HIS A 29 9.245 -10.073 -0.389 1.00 0.00 C ATOM 417 CE1 HIS A 29 9.104 -8.899 1.457 1.00 0.00 C ATOM 418 NE2 HIS A 29 9.390 -10.097 0.979 1.00 0.00 N ATOM 0 H HIS A 29 5.455 -7.429 -2.784 1.00 0.00 H new ATOM 0 HA HIS A 29 6.706 -7.591 -1.041 1.00 0.00 H new ATOM 0 HB2 HIS A 29 8.154 -9.023 -2.729 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.314 -7.729 -2.501 1.00 0.00 H new ATOM 0 HD2 HIS A 29 9.409 -10.899 -1.065 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.125 -8.614 2.499 1.00 0.00 H new ATOM 0 HE2 HIS A 29 9.672 -10.906 1.533 1.00 0.00 H new ATOM 427 N LEU A 30 6.956 -4.915 -1.261 1.00 0.00 N ATOM 428 CA LEU A 30 7.377 -3.578 -0.876 1.00 0.00 C ATOM 429 C LEU A 30 7.673 -3.519 0.616 1.00 0.00 C ATOM 430 O LEU A 30 7.594 -4.536 1.306 1.00 0.00 O ATOM 431 CB LEU A 30 6.347 -2.513 -1.250 1.00 0.00 C ATOM 432 CG LEU A 30 5.898 -2.507 -2.714 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.204 -1.198 -3.051 1.00 0.00 C ATOM 434 CD2 LEU A 30 7.075 -2.733 -3.644 1.00 0.00 C ATOM 0 H LEU A 30 5.946 -5.052 -1.304 1.00 0.00 H new ATOM 0 HA LEU A 30 8.288 -3.360 -1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.468 -2.648 -0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.762 -1.533 -1.013 1.00 0.00 H new ATOM 0 HG LEU A 30 5.191 -3.325 -2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.891 -1.210 -4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.330 -1.075 -2.412 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.892 -0.369 -2.888 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.729 -2.724 -4.678 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.810 -1.941 -3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.533 -3.697 -3.423 1.00 0.00 H new ATOM 446 N LEU A 31 7.980 -2.337 1.119 1.00 0.00 N ATOM 447 CA LEU A 31 8.561 -2.223 2.454 1.00 0.00 C ATOM 448 C LEU A 31 7.510 -2.117 3.550 1.00 0.00 C ATOM 449 O LEU A 31 7.525 -2.906 4.494 1.00 0.00 O ATOM 450 CB LEU A 31 9.504 -1.031 2.487 1.00 0.00 C ATOM 451 CG LEU A 31 10.432 -0.973 1.281 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.477 0.110 1.449 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.094 -2.319 1.040 1.00 0.00 C ATOM 0 H LEU A 31 7.841 -1.450 0.635 1.00 0.00 H new ATOM 0 HA LEU A 31 9.114 -3.140 2.658 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.919 -0.113 2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.102 -1.073 3.397 1.00 0.00 H new ATOM 0 HG LEU A 31 9.826 -0.728 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.126 0.129 0.573 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.985 1.077 1.557 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.074 -0.095 2.338 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.752 -2.251 0.173 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.677 -2.600 1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.329 -3.073 0.856 1.00 0.00 H new ATOM 465 N SER A 32 6.573 -1.184 3.429 1.00 0.00 N ATOM 466 CA SER A 32 5.482 -1.145 4.410 1.00 0.00 C ATOM 467 C SER A 32 4.297 -1.880 3.830 1.00 0.00 C ATOM 468 O SER A 32 3.461 -2.431 4.546 1.00 0.00 O ATOM 469 CB SER A 32 5.080 0.285 4.764 1.00 0.00 C ATOM 470 OG SER A 32 4.611 0.372 6.100 1.00 0.00 O ATOM 0 H SER A 32 6.538 -0.472 2.699 1.00 0.00 H new ATOM 0 HA SER A 32 5.823 -1.619 5.330 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.935 0.949 4.632 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.303 0.627 4.080 1.00 0.00 H new ATOM 0 HG SER A 32 4.605 1.310 6.384 1.00 0.00 H new ATOM 476 N GLY A 33 4.273 -1.898 2.509 1.00 0.00 N ATOM 477 CA GLY A 33 3.401 -2.760 1.764 1.00 0.00 C ATOM 478 C GLY A 33 1.912 -2.597 2.004 1.00 0.00 C ATOM 479 O GLY A 33 1.144 -3.407 1.515 1.00 0.00 O ATOM 0 H GLY A 33 4.867 -1.306 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.593 -2.603 0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.671 -3.792 1.988 1.00 0.00 H new ATOM 483 N ARG A 34 1.480 -1.568 2.703 1.00 0.00 N ATOM 484 CA ARG A 34 0.064 -1.449 3.024 1.00 0.00 C ATOM 485 C ARG A 34 -0.753 -0.954 1.801 1.00 0.00 C ATOM 486 O ARG A 34 -0.949 0.233 1.633 1.00 0.00 O ATOM 487 CB ARG A 34 -0.139 -0.501 4.219 1.00 0.00 C ATOM 488 CG ARG A 34 0.895 -0.589 5.325 1.00 0.00 C ATOM 489 CD ARG A 34 0.669 0.526 6.341 1.00 0.00 C ATOM 490 NE ARG A 34 1.813 0.695 7.236 1.00 0.00 N ATOM 491 CZ ARG A 34 1.752 0.563 8.560 1.00 0.00 C ATOM 492 NH1 ARG A 34 0.641 0.130 9.147 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 2.815 0.836 9.301 1.00 0.00 N ATOM 0 H ARG A 34 2.070 -0.814 3.056 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.300 -2.440 3.293 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.155 0.523 3.845 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.120 -0.698 4.651 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.831 -1.559 5.817 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.897 -0.511 4.904 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.479 1.462 5.815 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.221 0.305 6.929 1.00 0.00 H new ATOM 0 HE ARG A 34 2.715 0.929 6.820 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.176 -0.105 8.583 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.605 0.033 10.162 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.679 1.147 8.858 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.769 0.735 10.315 1.00 0.00 H new ATOM 507 N CYS A 35 -1.184 -1.864 0.915 1.00 0.00 N ATOM 508 CA CYS A 35 -2.061 -1.492 -0.222 1.00 0.00 C ATOM 509 C CYS A 35 -3.569 -1.726 0.020 1.00 0.00 C ATOM 510 O CYS A 35 -4.013 -2.863 0.145 1.00 0.00 O ATOM 511 CB CYS A 35 -1.616 -2.217 -1.496 1.00 0.00 C ATOM 512 SG CYS A 35 -2.827 -2.167 -2.866 1.00 0.00 S ATOM 0 H CYS A 35 -0.946 -2.855 0.956 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.945 -0.414 -0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.680 -1.777 -1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.408 -3.258 -1.251 1.00 0.00 H new ATOM 517 N ARG A 36 -4.361 -0.647 0.046 1.00 0.00 N ATOM 518 CA ARG A 36 -5.827 -0.749 0.154 1.00 0.00 C ATOM 519 C ARG A 36 -6.519 0.454 -0.504 1.00 0.00 C ATOM 520 O ARG A 36 -5.873 1.428 -0.852 1.00 0.00 O ATOM 521 CB ARG A 36 -6.248 -0.845 1.613 1.00 0.00 C ATOM 522 CG ARG A 36 -6.424 -2.261 2.144 1.00 0.00 C ATOM 523 CD ARG A 36 -6.785 -2.216 3.620 1.00 0.00 C ATOM 524 NE ARG A 36 -6.302 -3.352 4.401 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.169 -3.323 5.734 1.00 0.00 C ATOM 526 NH1 ARG A 36 -6.355 -2.189 6.397 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -5.851 -4.424 6.400 1.00 0.00 N ATOM 0 H ARG A 36 -4.013 0.310 -0.006 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.134 -1.654 -0.370 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.503 -0.335 2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.187 -0.307 1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.206 -2.775 1.584 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.505 -2.829 2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.383 -1.299 4.051 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.870 -2.163 3.713 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.054 -4.209 3.907 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.600 -1.337 5.892 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.253 -2.169 7.412 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.706 -5.300 5.898 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.751 -4.395 7.415 1.00 0.00 H new ATOM 541 N ASP A 37 -7.837 0.355 -0.692 1.00 0.00 N ATOM 542 CA ASP A 37 -8.621 1.397 -1.367 1.00 0.00 C ATOM 543 C ASP A 37 -9.706 1.962 -0.452 1.00 0.00 C ATOM 544 O ASP A 37 -9.631 3.117 -0.037 1.00 0.00 O ATOM 545 CB ASP A 37 -9.254 0.844 -2.650 1.00 0.00 C ATOM 546 CG ASP A 37 -10.318 1.756 -3.233 1.00 0.00 C ATOM 547 OD1 ASP A 37 -10.028 2.943 -3.463 1.00 0.00 O ATOM 548 OD2 ASP A 37 -11.445 1.276 -3.478 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.390 -0.444 -0.383 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.939 2.208 -1.624 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.473 0.686 -3.394 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.695 -0.130 -2.439 1.00 0.00 H new ATOM 553 N ASP A 38 -10.718 1.148 -0.152 1.00 0.00 N ATOM 554 CA ASP A 38 -11.788 1.563 0.760 1.00 0.00 C ATOM 555 C ASP A 38 -11.205 1.884 2.127 1.00 0.00 C ATOM 556 O ASP A 38 -11.661 2.782 2.831 1.00 0.00 O ATOM 557 CB ASP A 38 -12.840 0.459 0.896 1.00 0.00 C ATOM 558 CG ASP A 38 -14.024 0.894 1.740 1.00 0.00 C ATOM 559 OD1 ASP A 38 -14.164 0.407 2.879 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.818 1.735 1.269 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.821 0.204 -0.523 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.266 2.452 0.350 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -13.190 0.169 -0.095 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.382 -0.423 1.343 1.00 0.00 H new ATOM 565 N PHE A 39 -10.180 1.132 2.469 1.00 0.00 N ATOM 566 CA PHE A 39 -9.438 1.318 3.698 1.00 0.00 C ATOM 567 C PHE A 39 -8.125 2.008 3.358 1.00 0.00 C ATOM 568 O PHE A 39 -7.732 2.031 2.193 1.00 0.00 O ATOM 569 CB PHE A 39 -9.167 -0.031 4.354 1.00 0.00 C ATOM 570 CG PHE A 39 -10.277 -1.033 4.167 1.00 0.00 C ATOM 571 CD1 PHE A 39 -10.218 -1.988 3.155 1.00 0.00 C ATOM 572 CD2 PHE A 39 -11.383 -1.016 5.000 1.00 0.00 C ATOM 573 CE1 PHE A 39 -11.244 -2.897 2.984 1.00 0.00 C ATOM 574 CE2 PHE A 39 -12.408 -1.925 4.831 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.338 -2.866 3.823 1.00 0.00 C ATOM 0 H PHE A 39 -9.834 0.364 1.893 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.012 1.927 4.396 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.245 -0.444 3.946 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -9.003 0.121 5.421 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -9.362 -2.018 2.498 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.444 -0.283 5.791 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.189 -3.631 2.194 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.265 -1.900 5.488 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.140 -3.578 3.692 1.00 0.00 H new ATOM 585 N ARG A 40 -7.436 2.548 4.350 1.00 0.00 N ATOM 586 CA ARG A 40 -6.250 3.341 4.071 1.00 0.00 C ATOM 587 C ARG A 40 -5.017 2.683 4.667 1.00 0.00 C ATOM 588 O ARG A 40 -4.914 2.480 5.878 1.00 0.00 O ATOM 589 CB ARG A 40 -6.430 4.753 4.644 1.00 0.00 C ATOM 590 CG ARG A 40 -7.008 4.763 6.052 1.00 0.00 C ATOM 591 CD ARG A 40 -7.083 6.166 6.627 1.00 0.00 C ATOM 592 NE ARG A 40 -5.776 6.661 7.060 1.00 0.00 N ATOM 593 CZ ARG A 40 -5.571 7.880 7.556 1.00 0.00 C ATOM 594 NH1 ARG A 40 -6.584 8.732 7.667 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -4.358 8.245 7.951 1.00 0.00 N ATOM 0 H ARG A 40 -7.671 2.455 5.338 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.113 3.407 2.992 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.465 5.260 4.651 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.085 5.324 3.986 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -8.005 4.324 6.037 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.394 4.138 6.700 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.494 6.842 5.877 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.770 6.173 7.473 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.974 6.036 6.977 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.520 8.453 7.372 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.426 9.665 8.047 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.579 7.591 7.875 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.205 9.179 8.330 1.00 0.00 H new ATOM 609 N CYS A 41 -4.087 2.343 3.796 1.00 0.00 N ATOM 610 CA CYS A 41 -2.854 1.703 4.200 1.00 0.00 C ATOM 611 C CYS A 41 -1.606 2.330 3.512 1.00 0.00 C ATOM 612 O CYS A 41 -1.643 2.605 2.321 1.00 0.00 O ATOM 613 CB CYS A 41 -3.025 0.217 3.928 1.00 0.00 C ATOM 614 SG CYS A 41 -3.376 -0.772 5.432 1.00 0.00 S ATOM 0 H CYS A 41 -4.166 2.503 2.792 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.662 1.859 5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.838 0.078 3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.119 -0.164 3.457 1.00 0.00 H new ATOM 619 N TRP A 42 -0.519 2.576 4.264 1.00 0.00 N ATOM 620 CA TRP A 42 0.747 3.124 3.693 1.00 0.00 C ATOM 621 C TRP A 42 1.668 2.037 3.088 1.00 0.00 C ATOM 622 O TRP A 42 2.315 1.304 3.825 1.00 0.00 O ATOM 623 CB TRP A 42 1.582 3.828 4.777 1.00 0.00 C ATOM 624 CG TRP A 42 0.962 5.026 5.431 1.00 0.00 C ATOM 625 CD1 TRP A 42 0.219 5.038 6.574 1.00 0.00 C ATOM 626 CD2 TRP A 42 1.067 6.393 5.007 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.148 6.323 6.885 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.357 7.173 5.937 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.685 7.034 3.929 1.00 0.00 C ATOM 630 CZ2 TRP A 42 0.252 8.559 5.822 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.577 8.403 3.814 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.868 9.155 4.755 1.00 0.00 C ATOM 0 H TRP A 42 -0.481 2.408 5.269 1.00 0.00 H new ATOM 0 HA TRP A 42 0.422 3.811 2.912 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.816 3.099 5.553 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.529 4.135 4.332 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.043 4.163 7.151 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.707 6.601 7.692 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.239 6.465 3.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.296 9.141 6.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.049 8.904 2.982 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.805 10.227 4.638 1.00 0.00 H new ATOM 643 N CYS A 43 1.782 1.944 1.769 1.00 0.00 N ATOM 644 CA CYS A 43 2.776 1.034 1.183 1.00 0.00 C ATOM 645 C CYS A 43 4.039 1.818 0.821 1.00 0.00 C ATOM 646 O CYS A 43 4.010 2.751 0.014 1.00 0.00 O ATOM 647 CB CYS A 43 2.209 0.259 -0.028 1.00 0.00 C ATOM 648 SG CYS A 43 3.269 -1.064 -0.687 1.00 0.00 S ATOM 0 H CYS A 43 1.221 2.467 1.097 1.00 0.00 H new ATOM 0 HA CYS A 43 3.036 0.280 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.252 -0.177 0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.008 0.970 -0.829 1.00 0.00 H new ATOM 653 N THR A 44 5.130 1.459 1.483 1.00 0.00 N ATOM 654 CA THR A 44 6.413 2.137 1.328 1.00 0.00 C ATOM 655 C THR A 44 7.326 1.379 0.377 1.00 0.00 C ATOM 656 O THR A 44 7.389 0.148 0.434 1.00 0.00 O ATOM 657 CB THR A 44 7.128 2.250 2.689 1.00 0.00 C ATOM 658 OG1 THR A 44 6.213 2.701 3.681 1.00 0.00 O ATOM 659 CG2 THR A 44 8.311 3.194 2.623 1.00 0.00 C ATOM 0 H THR A 44 5.152 0.685 2.147 1.00 0.00 H new ATOM 0 HA THR A 44 6.207 3.128 0.923 1.00 0.00 H new ATOM 0 HB THR A 44 7.500 1.260 2.951 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.681 2.800 4.537 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.789 3.247 3.601 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.028 2.828 1.888 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.968 4.187 2.332 1.00 0.00 H new ATOM 667 N ASN A 45 8.027 2.126 -0.476 1.00 0.00 N ATOM 668 CA ASN A 45 9.044 1.578 -1.371 1.00 0.00 C ATOM 669 C ASN A 45 10.000 2.704 -1.776 1.00 0.00 C ATOM 670 O ASN A 45 9.885 3.822 -1.275 1.00 0.00 O ATOM 671 CB ASN A 45 8.384 0.934 -2.598 1.00 0.00 C ATOM 672 CG ASN A 45 9.357 0.117 -3.433 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.904 0.599 -4.423 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.605 -1.112 -3.018 1.00 0.00 N ATOM 0 H ASN A 45 7.904 3.135 -0.565 1.00 0.00 H new ATOM 0 HA ASN A 45 9.610 0.798 -0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.567 0.292 -2.270 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.946 1.714 -3.220 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.271 -1.697 -3.524 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.131 -1.477 -2.192 1.00 0.00 H new ATOM 681 N ARG A 46 10.950 2.425 -2.651 1.00 0.00 N ATOM 682 CA ARG A 46 11.923 3.430 -3.038 1.00 0.00 C ATOM 683 C ARG A 46 11.500 4.088 -4.343 1.00 0.00 C ATOM 684 O ARG A 46 11.175 3.403 -5.313 1.00 0.00 O ATOM 685 CB ARG A 46 13.323 2.823 -3.188 1.00 0.00 C ATOM 686 CG ARG A 46 13.784 2.006 -1.996 1.00 0.00 C ATOM 687 CD ARG A 46 13.456 0.534 -2.161 1.00 0.00 C ATOM 688 NE ARG A 46 13.982 -0.260 -1.054 1.00 0.00 N ATOM 689 CZ ARG A 46 13.956 -1.591 -0.997 1.00 0.00 C ATOM 690 NH1 ARG A 46 13.411 -2.298 -1.976 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.487 -2.210 0.048 1.00 0.00 N ATOM 0 H ARG A 46 11.068 1.519 -3.104 1.00 0.00 H new ATOM 0 HA ARG A 46 11.963 4.181 -2.249 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.338 2.189 -4.075 1.00 0.00 H new ATOM 0 HB3 ARG A 46 14.038 3.628 -3.360 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.860 2.126 -1.867 1.00 0.00 H new ATOM 0 HG3 ARG A 46 13.310 2.385 -1.091 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.375 0.406 -2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.872 0.171 -3.101 1.00 0.00 H new ATOM 0 HE ARG A 46 14.399 0.240 -0.269 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.006 -1.824 -2.783 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.396 -3.316 -1.922 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.911 -1.668 0.801 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.471 -3.229 0.100 1.00 0.00 H new ATOM 705 N CYS A 47 11.488 5.410 -4.359 1.00 0.00 N ATOM 706 CA CYS A 47 11.105 6.151 -5.548 1.00 0.00 C ATOM 707 C CYS A 47 12.307 6.915 -6.086 1.00 0.00 C ATOM 708 O CYS A 47 12.682 6.697 -7.255 1.00 0.00 O ATOM 709 CB CYS A 47 9.932 7.102 -5.254 1.00 0.00 C ATOM 710 SG CYS A 47 10.315 8.497 -4.134 1.00 0.00 S ATOM 711 OXT CYS A 47 12.915 7.688 -5.317 1.00 0.00 O ATOM 0 H CYS A 47 11.740 5.993 -3.561 1.00 0.00 H new ATOM 0 HA CYS A 47 10.769 5.445 -6.308 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.568 7.506 -6.199 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.117 6.523 -4.820 1.00 0.00 H new TER 716 CYS A 47