USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 9 SER OG : rot 180:sc= 0.185 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.33! K(o=-1.3!,f=-0.15) USER MOD Single : A 18 LYS NZ :NH3+ -151:sc= -0.265 (180deg=-0.948) USER MOD Single : A 20 THR OG1 : rot -39:sc= 1.19 USER MOD Single : A 22 CYS SG : rot 180:sc= -0.0153 USER MOD Single : A 24 ASN : amide:sc= -0.158 K(o=-0.16,f=-2.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.0138 K(o=-0.014,f=-0.97) USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0161) USER MOD Single : A 31 THR OG1 : rot 12:sc= 1.2 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= -0.118 USER MOD ----------------------------------------------------------------- ATOM 47 N ILE A 4 -4.020 -5.869 1.061 1.00 0.00 N ATOM 48 CA ILE A 4 -3.337 -5.443 2.271 1.00 0.00 C ATOM 49 C ILE A 4 -4.271 -4.543 3.067 1.00 0.00 C ATOM 50 O ILE A 4 -4.543 -3.411 2.664 1.00 0.00 O ATOM 51 CB ILE A 4 -2.022 -4.695 1.947 1.00 0.00 C ATOM 52 CG1 ILE A 4 -1.100 -5.583 1.105 1.00 0.00 C ATOM 53 CG2 ILE A 4 -1.313 -4.255 3.226 1.00 0.00 C ATOM 54 CD1 ILE A 4 0.176 -4.896 0.665 1.00 0.00 C ATOM 0 HA ILE A 4 -3.074 -6.324 2.856 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.271 -3.802 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.843 -6.472 1.680 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.643 -5.920 0.222 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.392 -3.732 2.970 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.964 -3.588 3.792 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.077 -5.131 3.831 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.776 -5.588 0.074 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.071 -4.022 0.062 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.742 -4.583 1.542 1.00 0.00 H new ATOM 66 N ARG A 5 -4.798 -5.080 4.159 1.00 0.00 N ATOM 67 CA ARG A 5 -5.780 -4.377 4.972 1.00 0.00 C ATOM 68 C ARG A 5 -5.143 -3.221 5.725 1.00 0.00 C ATOM 69 O ARG A 5 -4.228 -3.408 6.526 1.00 0.00 O ATOM 70 CB ARG A 5 -6.453 -5.349 5.943 1.00 0.00 C ATOM 71 CG ARG A 5 -7.399 -6.318 5.254 1.00 0.00 C ATOM 72 CD ARG A 5 -8.589 -5.585 4.660 1.00 0.00 C ATOM 73 NE ARG A 5 -9.530 -6.494 4.014 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.852 -6.416 4.149 1.00 0.00 C ATOM 75 NH1 ARG A 5 -11.389 -5.559 5.009 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.633 -7.226 3.450 1.00 0.00 N ATOM 0 H ARG A 5 -4.559 -6.009 4.504 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.539 -3.962 4.308 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.686 -5.914 6.473 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.005 -4.781 6.692 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.868 -6.854 4.468 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.746 -7.064 5.969 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.102 -5.032 5.447 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.237 -4.853 3.933 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.152 -7.234 3.423 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.788 -4.956 5.571 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.403 -5.504 5.108 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.221 -7.906 2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.646 -7.170 3.550 1.00 0.00 H new ATOM 90 N CYS A 6 -5.642 -2.029 5.464 1.00 0.00 N ATOM 91 CA CYS A 6 -5.068 -0.818 6.025 1.00 0.00 C ATOM 92 C CYS A 6 -6.109 0.002 6.769 1.00 0.00 C ATOM 93 O CYS A 6 -7.287 -0.002 6.419 1.00 0.00 O ATOM 94 CB CYS A 6 -4.470 0.021 4.902 1.00 0.00 C ATOM 95 SG CYS A 6 -5.561 0.177 3.442 1.00 0.00 S ATOM 0 H CYS A 6 -6.450 -1.871 4.862 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.295 -1.106 6.737 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.244 1.017 5.284 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.524 -0.423 4.592 1.00 0.00 H new ATOM 100 N GLY A 7 -5.669 0.687 7.816 1.00 0.00 N ATOM 101 CA GLY A 7 -6.514 1.657 8.481 1.00 0.00 C ATOM 102 C GLY A 7 -6.128 3.062 8.076 1.00 0.00 C ATOM 103 O GLY A 7 -6.454 4.037 8.756 1.00 0.00 O ATOM 0 H GLY A 7 -4.737 0.587 8.218 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.558 1.473 8.227 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.424 1.546 9.562 1.00 0.00 H new ATOM 107 N GLY A 8 -5.424 3.151 6.958 1.00 0.00 N ATOM 108 CA GLY A 8 -4.921 4.414 6.475 1.00 0.00 C ATOM 109 C GLY A 8 -3.820 4.206 5.462 1.00 0.00 C ATOM 110 O GLY A 8 -3.264 3.111 5.372 1.00 0.00 O ATOM 0 H GLY A 8 -5.190 2.352 6.368 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.733 4.984 6.023 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.544 5.003 7.311 1.00 0.00 H new ATOM 114 N SER A 9 -3.502 5.236 4.695 1.00 0.00 N ATOM 115 CA SER A 9 -2.449 5.141 3.693 1.00 0.00 C ATOM 116 C SER A 9 -1.087 4.971 4.355 1.00 0.00 C ATOM 117 O SER A 9 -0.184 4.358 3.787 1.00 0.00 O ATOM 118 CB SER A 9 -2.456 6.375 2.791 1.00 0.00 C ATOM 119 OG SER A 9 -3.668 6.450 2.059 1.00 0.00 O ATOM 0 H SER A 9 -3.957 6.148 4.746 1.00 0.00 H new ATOM 0 HA SER A 9 -2.641 4.262 3.078 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.333 7.274 3.395 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.611 6.335 2.103 1.00 0.00 H new ATOM 0 HG SER A 9 -3.657 7.246 1.488 1.00 0.00 H new ATOM 125 N ARG A 10 -0.955 5.481 5.572 1.00 0.00 N ATOM 126 CA ARG A 10 0.294 5.363 6.311 1.00 0.00 C ATOM 127 C ARG A 10 0.468 3.945 6.846 1.00 0.00 C ATOM 128 O ARG A 10 1.541 3.574 7.318 1.00 0.00 O ATOM 129 CB ARG A 10 0.348 6.370 7.457 1.00 0.00 C ATOM 130 CG ARG A 10 0.158 7.811 7.012 1.00 0.00 C ATOM 131 CD ARG A 10 0.504 8.788 8.120 1.00 0.00 C ATOM 132 NE ARG A 10 1.947 8.856 8.356 1.00 0.00 N ATOM 133 CZ ARG A 10 2.506 9.320 9.472 1.00 0.00 C ATOM 134 NH1 ARG A 10 1.752 9.667 10.505 1.00 0.00 N ATOM 135 NH2 ARG A 10 3.828 9.414 9.555 1.00 0.00 N ATOM 0 H ARG A 10 -1.695 5.979 6.067 1.00 0.00 H new ATOM 0 HA ARG A 10 1.112 5.581 5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.423 6.119 8.186 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.308 6.279 7.964 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.785 8.009 6.142 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.876 7.963 6.702 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.131 9.779 7.860 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.001 8.489 9.039 1.00 0.00 H new ATOM 0 HE ARG A 10 2.566 8.526 7.616 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.737 9.579 10.448 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.186 10.022 11.357 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.410 9.132 8.766 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.262 9.769 10.407 1.00 0.00 H new ATOM 149 N ASP A 11 -0.594 3.157 6.750 1.00 0.00 N ATOM 150 CA ASP A 11 -0.568 1.750 7.152 1.00 0.00 C ATOM 151 C ASP A 11 -0.119 0.888 5.983 1.00 0.00 C ATOM 152 O ASP A 11 0.023 -0.327 6.102 1.00 0.00 O ATOM 153 CB ASP A 11 -1.957 1.285 7.613 1.00 0.00 C ATOM 154 CG ASP A 11 -2.242 1.588 9.070 1.00 0.00 C ATOM 155 OD1 ASP A 11 -1.854 0.778 9.939 1.00 0.00 O ATOM 156 OD2 ASP A 11 -2.890 2.614 9.356 1.00 0.00 O ATOM 0 H ASP A 11 -1.497 3.470 6.393 1.00 0.00 H new ATOM 0 HA ASP A 11 0.132 1.648 7.982 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.716 1.765 6.995 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.045 0.211 7.449 1.00 0.00 H new ATOM 161 N CYS A 12 0.107 1.538 4.855 1.00 0.00 N ATOM 162 CA CYS A 12 0.418 0.848 3.615 1.00 0.00 C ATOM 163 C CYS A 12 1.878 1.007 3.226 1.00 0.00 C ATOM 164 O CYS A 12 2.368 0.329 2.323 1.00 0.00 O ATOM 165 CB CYS A 12 -0.455 1.409 2.509 1.00 0.00 C ATOM 166 SG CYS A 12 -2.227 1.073 2.726 1.00 0.00 S ATOM 0 H CYS A 12 0.080 2.554 4.772 1.00 0.00 H new ATOM 0 HA CYS A 12 0.226 -0.215 3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.304 2.487 2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.130 0.991 1.556 1.00 0.00 H new ATOM 171 N TYR A 13 2.573 1.898 3.908 1.00 0.00 N ATOM 172 CA TYR A 13 3.937 2.232 3.532 1.00 0.00 C ATOM 173 C TYR A 13 4.893 1.084 3.797 1.00 0.00 C ATOM 174 O TYR A 13 5.582 0.655 2.889 1.00 0.00 O ATOM 175 CB TYR A 13 4.401 3.505 4.236 1.00 0.00 C ATOM 176 CG TYR A 13 3.570 4.711 3.863 1.00 0.00 C ATOM 177 CD1 TYR A 13 2.892 4.750 2.651 1.00 0.00 C ATOM 178 CD2 TYR A 13 3.457 5.801 4.710 1.00 0.00 C ATOM 179 CE1 TYR A 13 2.126 5.836 2.295 1.00 0.00 C ATOM 180 CE2 TYR A 13 2.690 6.898 4.359 1.00 0.00 C ATOM 181 CZ TYR A 13 2.027 6.908 3.148 1.00 0.00 C ATOM 182 OH TYR A 13 1.260 7.993 2.789 1.00 0.00 O ATOM 0 H TYR A 13 2.219 2.402 4.721 1.00 0.00 H new ATOM 0 HA TYR A 13 3.942 2.415 2.458 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.355 3.356 5.315 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.444 3.695 3.984 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.968 3.911 1.975 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.975 5.795 5.658 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.605 5.846 1.349 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.610 7.742 5.029 1.00 0.00 H new ATOM 0 HH TYR A 13 1.292 8.666 3.500 1.00 0.00 H new ATOM 192 N ARG A 14 4.920 0.571 5.020 1.00 0.00 N ATOM 193 CA ARG A 14 5.848 -0.506 5.366 1.00 0.00 C ATOM 194 C ARG A 14 5.744 -1.688 4.387 1.00 0.00 C ATOM 195 O ARG A 14 6.756 -2.088 3.814 1.00 0.00 O ATOM 196 CB ARG A 14 5.652 -0.973 6.815 1.00 0.00 C ATOM 197 CG ARG A 14 6.667 -2.020 7.263 1.00 0.00 C ATOM 198 CD ARG A 14 6.113 -3.432 7.154 1.00 0.00 C ATOM 199 NE ARG A 14 7.136 -4.441 7.422 1.00 0.00 N ATOM 200 CZ ARG A 14 6.968 -5.486 8.229 1.00 0.00 C ATOM 201 NH1 ARG A 14 5.831 -5.640 8.898 1.00 0.00 N ATOM 202 NH2 ARG A 14 7.953 -6.362 8.378 1.00 0.00 N ATOM 0 H ARG A 14 4.318 0.877 5.784 1.00 0.00 H new ATOM 0 HA ARG A 14 6.855 -0.098 5.280 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.717 -0.110 7.478 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.648 -1.383 6.923 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.568 -1.936 6.655 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.959 -1.824 8.295 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.289 -3.554 7.858 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.704 -3.586 6.155 1.00 0.00 H new ATOM 0 HE ARG A 14 8.039 -4.337 6.960 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.082 -4.956 8.795 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.707 -6.443 9.515 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.831 -6.232 7.876 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.832 -7.165 8.995 1.00 0.00 H new ATOM 216 N PRO A 15 4.540 -2.263 4.160 1.00 0.00 N ATOM 217 CA PRO A 15 4.380 -3.364 3.204 1.00 0.00 C ATOM 218 C PRO A 15 4.818 -2.976 1.793 1.00 0.00 C ATOM 219 O PRO A 15 5.732 -3.580 1.238 1.00 0.00 O ATOM 220 CB PRO A 15 2.879 -3.683 3.232 1.00 0.00 C ATOM 221 CG PRO A 15 2.235 -2.497 3.864 1.00 0.00 C ATOM 222 CD PRO A 15 3.257 -1.916 4.804 1.00 0.00 C ATOM 0 HA PRO A 15 5.003 -4.216 3.475 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.494 -3.850 2.226 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.680 -4.589 3.804 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.939 -1.767 3.111 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.331 -2.785 4.401 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.139 -0.838 4.912 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.177 -2.347 5.802 1.00 0.00 H new ATOM 230 N CYS A 16 4.197 -1.946 1.229 1.00 0.00 N ATOM 231 CA CYS A 16 4.447 -1.585 -0.163 1.00 0.00 C ATOM 232 C CYS A 16 5.875 -1.080 -0.372 1.00 0.00 C ATOM 233 O CYS A 16 6.487 -1.366 -1.401 1.00 0.00 O ATOM 234 CB CYS A 16 3.438 -0.539 -0.641 1.00 0.00 C ATOM 235 SG CYS A 16 1.696 -1.051 -0.456 1.00 0.00 S ATOM 0 H CYS A 16 3.522 -1.350 1.709 1.00 0.00 H new ATOM 0 HA CYS A 16 4.325 -2.490 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.596 0.385 -0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.631 -0.315 -1.690 1.00 0.00 H new ATOM 240 N GLN A 17 6.416 -0.358 0.606 1.00 0.00 N ATOM 241 CA GLN A 17 7.763 0.190 0.485 1.00 0.00 C ATOM 242 C GLN A 17 8.790 -0.933 0.502 1.00 0.00 C ATOM 243 O GLN A 17 9.836 -0.837 -0.131 1.00 0.00 O ATOM 244 CB GLN A 17 8.064 1.184 1.613 1.00 0.00 C ATOM 245 CG GLN A 17 9.228 2.113 1.300 1.00 0.00 C ATOM 246 CD GLN A 17 9.627 2.990 2.472 1.00 0.00 C ATOM 247 OE1 GLN A 17 10.091 4.114 2.289 1.00 0.00 O ATOM 248 NE2 GLN A 17 9.459 2.487 3.683 1.00 0.00 N ATOM 0 H GLN A 17 5.946 -0.140 1.485 1.00 0.00 H new ATOM 0 HA GLN A 17 7.822 0.722 -0.464 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.174 1.781 1.809 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.284 0.631 2.526 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.087 1.517 0.992 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.961 2.747 0.455 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.071 1.551 3.797 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.717 3.035 4.503 1.00 0.00 H new ATOM 257 N LYS A 18 8.486 -1.993 1.230 1.00 0.00 N ATOM 258 CA LYS A 18 9.349 -3.163 1.267 1.00 0.00 C ATOM 259 C LYS A 18 9.189 -3.980 -0.012 1.00 0.00 C ATOM 260 O LYS A 18 10.173 -4.374 -0.638 1.00 0.00 O ATOM 261 CB LYS A 18 9.025 -4.032 2.486 1.00 0.00 C ATOM 262 CG LYS A 18 9.899 -3.775 3.712 1.00 0.00 C ATOM 263 CD LYS A 18 9.829 -2.336 4.202 1.00 0.00 C ATOM 264 CE LYS A 18 10.915 -1.467 3.586 1.00 0.00 C ATOM 265 NZ LYS A 18 12.274 -1.970 3.916 1.00 0.00 N ATOM 0 H LYS A 18 7.647 -2.069 1.805 1.00 0.00 H new ATOM 0 HA LYS A 18 10.382 -2.824 1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.983 -3.871 2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.122 -5.080 2.202 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.591 -4.442 4.517 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.933 -4.021 3.472 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.851 -1.919 3.961 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.924 -2.318 5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.790 -1.440 2.504 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.809 -0.443 3.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.944 -1.174 3.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.257 -2.430 4.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.574 -2.658 3.196 1.00 0.00 H new ATOM 279 N ARG A 19 7.940 -4.200 -0.407 1.00 0.00 N ATOM 280 CA ARG A 19 7.629 -5.035 -1.562 1.00 0.00 C ATOM 281 C ARG A 19 8.099 -4.396 -2.868 1.00 0.00 C ATOM 282 O ARG A 19 8.805 -5.023 -3.655 1.00 0.00 O ATOM 283 CB ARG A 19 6.123 -5.297 -1.643 1.00 0.00 C ATOM 284 CG ARG A 19 5.557 -6.021 -0.430 1.00 0.00 C ATOM 285 CD ARG A 19 4.065 -6.268 -0.578 1.00 0.00 C ATOM 286 NE ARG A 19 3.765 -7.145 -1.713 1.00 0.00 N ATOM 287 CZ ARG A 19 2.856 -8.126 -1.697 1.00 0.00 C ATOM 288 NH1 ARG A 19 2.164 -8.395 -0.594 1.00 0.00 N ATOM 289 NH2 ARG A 19 2.649 -8.849 -2.788 1.00 0.00 N ATOM 0 H ARG A 19 7.121 -3.809 0.059 1.00 0.00 H new ATOM 0 HA ARG A 19 8.161 -5.977 -1.429 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.604 -4.346 -1.761 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.914 -5.886 -2.536 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.073 -6.972 -0.298 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.742 -5.431 0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.679 -6.715 0.338 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.551 -5.316 -0.709 1.00 0.00 H new ATOM 0 HE ARG A 19 4.287 -6.997 -2.577 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.323 -7.850 0.254 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.474 -9.146 -0.595 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.182 -8.657 -3.636 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.957 -9.598 -2.780 1.00 0.00 H new ATOM 303 N THR A 20 7.712 -3.147 -3.093 1.00 0.00 N ATOM 304 CA THR A 20 7.972 -2.491 -4.371 1.00 0.00 C ATOM 305 C THR A 20 9.224 -1.618 -4.315 1.00 0.00 C ATOM 306 O THR A 20 9.715 -1.156 -5.346 1.00 0.00 O ATOM 307 CB THR A 20 6.769 -1.630 -4.813 1.00 0.00 C ATOM 308 OG1 THR A 20 6.585 -0.529 -3.913 1.00 0.00 O ATOM 309 CG2 THR A 20 5.497 -2.466 -4.856 1.00 0.00 C ATOM 0 H THR A 20 7.219 -2.569 -2.412 1.00 0.00 H new ATOM 0 HA THR A 20 8.132 -3.284 -5.101 1.00 0.00 H new ATOM 0 HB THR A 20 6.977 -1.248 -5.812 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.756 -0.825 -2.995 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.661 -1.841 -5.170 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.624 -3.285 -5.564 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.295 -2.872 -3.865 1.00 0.00 H new ATOM 317 N GLY A 21 9.727 -1.386 -3.109 1.00 0.00 N ATOM 318 CA GLY A 21 10.915 -0.570 -2.945 1.00 0.00 C ATOM 319 C GLY A 21 10.587 0.877 -2.629 1.00 0.00 C ATOM 320 O GLY A 21 11.445 1.626 -2.158 1.00 0.00 O ATOM 0 H GLY A 21 9.333 -1.749 -2.241 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.528 -0.983 -2.144 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.510 -0.613 -3.857 1.00 0.00 H new ATOM 324 N CYS A 22 9.340 1.271 -2.859 1.00 0.00 N ATOM 325 CA CYS A 22 8.934 2.656 -2.669 1.00 0.00 C ATOM 326 C CYS A 22 7.649 2.744 -1.852 1.00 0.00 C ATOM 327 O CYS A 22 6.798 1.858 -1.929 1.00 0.00 O ATOM 328 CB CYS A 22 8.738 3.336 -4.025 1.00 0.00 C ATOM 329 SG CYS A 22 10.190 3.238 -5.118 1.00 0.00 S ATOM 0 H CYS A 22 8.595 0.651 -3.177 1.00 0.00 H new ATOM 0 HA CYS A 22 9.724 3.169 -2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.885 2.881 -4.529 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.489 4.385 -3.862 1.00 0.00 H new ATOM 0 HG CYS A 22 9.929 3.838 -6.241 1.00 0.00 H new ATOM 334 N PRO A 23 7.497 3.821 -1.058 1.00 0.00 N ATOM 335 CA PRO A 23 6.368 3.987 -0.140 1.00 0.00 C ATOM 336 C PRO A 23 5.124 4.558 -0.809 1.00 0.00 C ATOM 337 O PRO A 23 4.146 4.878 -0.137 1.00 0.00 O ATOM 338 CB PRO A 23 6.913 4.984 0.875 1.00 0.00 C ATOM 339 CG PRO A 23 7.822 5.854 0.079 1.00 0.00 C ATOM 340 CD PRO A 23 8.428 4.972 -0.984 1.00 0.00 C ATOM 0 HA PRO A 23 6.043 3.033 0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 23 6.112 5.561 1.336 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.448 4.481 1.681 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.274 6.682 -0.369 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.596 6.289 0.711 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.501 5.490 -1.940 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.436 4.655 -0.715 1.00 0.00 H new ATOM 348 N ASN A 24 5.173 4.714 -2.122 1.00 0.00 N ATOM 349 CA ASN A 24 4.016 5.188 -2.873 1.00 0.00 C ATOM 350 C ASN A 24 2.900 4.159 -2.816 1.00 0.00 C ATOM 351 O ASN A 24 2.891 3.187 -3.579 1.00 0.00 O ATOM 352 CB ASN A 24 4.370 5.479 -4.333 1.00 0.00 C ATOM 353 CG ASN A 24 5.380 6.602 -4.498 1.00 0.00 C ATOM 354 OD1 ASN A 24 6.276 6.784 -3.672 1.00 0.00 O ATOM 355 ND2 ASN A 24 5.228 7.372 -5.565 1.00 0.00 N ATOM 0 H ASN A 24 5.997 4.521 -2.691 1.00 0.00 H new ATOM 0 HA ASN A 24 3.684 6.119 -2.413 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.768 4.573 -4.790 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.460 5.736 -4.875 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.867 8.151 -5.727 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.472 7.186 -6.224 1.00 0.00 H new ATOM 362 N ALA A 25 1.983 4.365 -1.889 1.00 0.00 N ATOM 363 CA ALA A 25 0.854 3.476 -1.709 1.00 0.00 C ATOM 364 C ALA A 25 -0.352 4.253 -1.221 1.00 0.00 C ATOM 365 O ALA A 25 -0.222 5.188 -0.426 1.00 0.00 O ATOM 366 CB ALA A 25 1.200 2.373 -0.723 1.00 0.00 C ATOM 0 H ALA A 25 2.001 5.153 -1.241 1.00 0.00 H new ATOM 0 HA ALA A 25 0.614 3.021 -2.670 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.341 1.713 -0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.046 1.799 -1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.461 2.814 0.239 1.00 0.00 H new ATOM 372 N LYS A 26 -1.519 3.870 -1.707 1.00 0.00 N ATOM 373 CA LYS A 26 -2.760 4.502 -1.300 1.00 0.00 C ATOM 374 C LYS A 26 -3.706 3.468 -0.712 1.00 0.00 C ATOM 375 O LYS A 26 -3.950 2.420 -1.310 1.00 0.00 O ATOM 376 CB LYS A 26 -3.428 5.198 -2.487 1.00 0.00 C ATOM 377 CG LYS A 26 -2.602 6.325 -3.083 1.00 0.00 C ATOM 378 CD LYS A 26 -3.304 6.945 -4.277 1.00 0.00 C ATOM 379 CE LYS A 26 -2.448 8.012 -4.937 1.00 0.00 C ATOM 380 NZ LYS A 26 -3.119 8.606 -6.122 1.00 0.00 N ATOM 0 H LYS A 26 -1.633 3.119 -2.388 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.529 5.250 -0.542 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.630 4.459 -3.262 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.391 5.596 -2.167 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.423 7.088 -2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.627 5.944 -3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.542 6.168 -5.003 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.249 7.383 -3.957 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.225 8.797 -4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.495 7.577 -5.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.502 9.330 -6.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.309 7.862 -6.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.016 9.043 -5.830 1.00 0.00 H new ATOM 394 N CYS A 27 -4.225 3.761 0.465 1.00 0.00 N ATOM 395 CA CYS A 27 -5.192 2.887 1.105 1.00 0.00 C ATOM 396 C CYS A 27 -6.580 3.186 0.558 1.00 0.00 C ATOM 397 O CYS A 27 -7.284 4.063 1.066 1.00 0.00 O ATOM 398 CB CYS A 27 -5.153 3.077 2.623 1.00 0.00 C ATOM 399 SG CYS A 27 -6.333 2.051 3.561 1.00 0.00 S ATOM 0 H CYS A 27 -3.993 4.599 0.999 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.943 1.848 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.145 2.858 2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.348 4.126 2.848 1.00 0.00 H new ATOM 404 N ILE A 28 -6.955 2.488 -0.502 1.00 0.00 N ATOM 405 CA ILE A 28 -8.246 2.698 -1.129 1.00 0.00 C ATOM 406 C ILE A 28 -9.138 1.473 -0.930 1.00 0.00 C ATOM 407 O ILE A 28 -8.703 0.336 -1.117 1.00 0.00 O ATOM 408 CB ILE A 28 -8.102 3.021 -2.640 1.00 0.00 C ATOM 409 CG1 ILE A 28 -9.461 3.347 -3.258 1.00 0.00 C ATOM 410 CG2 ILE A 28 -7.452 1.866 -3.382 1.00 0.00 C ATOM 411 CD1 ILE A 28 -10.106 4.591 -2.684 1.00 0.00 C ATOM 0 H ILE A 28 -6.381 1.771 -0.945 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.712 3.559 -0.649 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.460 3.897 -2.734 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.340 3.474 -4.334 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.131 2.500 -3.110 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.362 2.117 -4.439 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.461 1.679 -2.968 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.065 0.972 -3.272 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -11.067 4.760 -3.170 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -10.259 4.460 -1.613 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.457 5.450 -2.855 1.00 0.00 H new ATOM 423 N ASN A 29 -10.371 1.724 -0.515 1.00 0.00 N ATOM 424 CA ASN A 29 -11.353 0.669 -0.272 1.00 0.00 C ATOM 425 C ASN A 29 -10.821 -0.374 0.702 1.00 0.00 C ATOM 426 O ASN A 29 -11.017 -1.576 0.504 1.00 0.00 O ATOM 427 CB ASN A 29 -11.779 0.002 -1.581 1.00 0.00 C ATOM 428 CG ASN A 29 -12.594 0.927 -2.461 1.00 0.00 C ATOM 429 OD1 ASN A 29 -13.315 1.793 -1.968 1.00 0.00 O ATOM 430 ND2 ASN A 29 -12.488 0.751 -3.767 1.00 0.00 N ATOM 0 H ASN A 29 -10.722 2.665 -0.336 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.227 1.139 0.178 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.893 -0.325 -2.125 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.363 -0.891 -1.358 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.016 1.345 -4.406 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.878 0.021 -4.135 1.00 0.00 H new ATOM 437 N LYS A 30 -10.133 0.098 1.743 1.00 0.00 N ATOM 438 CA LYS A 30 -9.625 -0.765 2.813 1.00 0.00 C ATOM 439 C LYS A 30 -8.500 -1.685 2.306 1.00 0.00 C ATOM 440 O LYS A 30 -8.094 -2.631 2.984 1.00 0.00 O ATOM 441 CB LYS A 30 -10.791 -1.572 3.414 1.00 0.00 C ATOM 442 CG LYS A 30 -10.440 -2.410 4.637 1.00 0.00 C ATOM 443 CD LYS A 30 -9.825 -1.576 5.749 1.00 0.00 C ATOM 444 CE LYS A 30 -10.723 -0.425 6.176 1.00 0.00 C ATOM 445 NZ LYS A 30 -12.029 -0.891 6.717 1.00 0.00 N ATOM 0 H LYS A 30 -9.912 1.086 1.869 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.190 -0.143 3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.589 -0.880 3.685 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.189 -2.232 2.644 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.339 -2.901 5.009 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.743 -3.197 4.348 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.624 -2.214 6.609 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.866 -1.180 5.415 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.211 0.169 6.933 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.900 0.230 5.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.583 -0.072 7.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.554 -1.392 5.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.864 -1.535 7.517 1.00 0.00 H new ATOM 459 N THR A 31 -7.982 -1.392 1.119 1.00 0.00 N ATOM 460 CA THR A 31 -6.911 -2.189 0.537 1.00 0.00 C ATOM 461 C THR A 31 -5.769 -1.303 0.039 1.00 0.00 C ATOM 462 O THR A 31 -5.986 -0.348 -0.711 1.00 0.00 O ATOM 463 CB THR A 31 -7.432 -3.068 -0.623 1.00 0.00 C ATOM 464 OG1 THR A 31 -8.231 -2.287 -1.525 1.00 0.00 O ATOM 465 CG2 THR A 31 -8.254 -4.236 -0.095 1.00 0.00 C ATOM 0 H THR A 31 -8.287 -0.608 0.542 1.00 0.00 H new ATOM 0 HA THR A 31 -6.532 -2.839 1.325 1.00 0.00 H new ATOM 0 HB THR A 31 -6.567 -3.462 -1.157 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.116 -1.335 -1.323 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.609 -4.839 -0.931 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.635 -4.851 0.558 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.108 -3.856 0.466 1.00 0.00 H new ATOM 473 N CYS A 32 -4.561 -1.613 0.484 1.00 0.00 N ATOM 474 CA CYS A 32 -3.372 -0.886 0.061 1.00 0.00 C ATOM 475 C CYS A 32 -3.073 -1.112 -1.414 1.00 0.00 C ATOM 476 O CYS A 32 -2.809 -2.236 -1.843 1.00 0.00 O ATOM 477 CB CYS A 32 -2.164 -1.313 0.891 1.00 0.00 C ATOM 478 SG CYS A 32 -2.325 -0.950 2.663 1.00 0.00 S ATOM 0 H CYS A 32 -4.377 -2.369 1.143 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.568 0.175 0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.007 -2.384 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.276 -0.812 0.507 1.00 0.00 H new ATOM 483 N LYS A 33 -3.125 -0.040 -2.183 1.00 0.00 N ATOM 484 CA LYS A 33 -2.749 -0.084 -3.583 1.00 0.00 C ATOM 485 C LYS A 33 -1.331 0.461 -3.727 1.00 0.00 C ATOM 486 O LYS A 33 -1.124 1.674 -3.737 1.00 0.00 O ATOM 487 CB LYS A 33 -3.734 0.743 -4.421 1.00 0.00 C ATOM 488 CG LYS A 33 -3.901 0.252 -5.853 1.00 0.00 C ATOM 489 CD LYS A 33 -2.660 0.489 -6.705 1.00 0.00 C ATOM 490 CE LYS A 33 -2.821 -0.117 -8.093 1.00 0.00 C ATOM 491 NZ LYS A 33 -1.680 0.206 -8.989 1.00 0.00 N ATOM 0 H LYS A 33 -3.427 0.878 -1.858 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.780 -1.112 -3.944 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.707 0.735 -3.930 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.396 1.779 -4.441 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.132 -0.813 -5.843 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.752 0.758 -6.309 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.474 1.560 -6.792 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.790 0.054 -6.214 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.915 -1.199 -8.005 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.745 0.248 -8.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.836 -0.229 -9.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.604 1.238 -9.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.800 -0.165 -8.578 1.00 0.00 H new ATOM 505 N CYS A 34 -0.359 -0.434 -3.793 1.00 0.00 N ATOM 506 CA CYS A 34 1.036 -0.032 -3.917 1.00 0.00 C ATOM 507 C CYS A 34 1.342 0.368 -5.360 1.00 0.00 C ATOM 508 O CYS A 34 0.989 -0.349 -6.299 1.00 0.00 O ATOM 509 CB CYS A 34 1.963 -1.174 -3.491 1.00 0.00 C ATOM 510 SG CYS A 34 1.335 -2.180 -2.103 1.00 0.00 S ATOM 0 H CYS A 34 -0.508 -1.443 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 34 1.207 0.823 -3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.133 -1.826 -4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.930 -0.755 -3.212 1.00 0.00 H new ATOM 515 N TYR A 35 1.984 1.517 -5.533 1.00 0.00 N ATOM 516 CA TYR A 35 2.338 2.003 -6.860 1.00 0.00 C ATOM 517 C TYR A 35 3.826 1.819 -7.138 1.00 0.00 C ATOM 518 O TYR A 35 4.221 1.451 -8.244 1.00 0.00 O ATOM 519 CB TYR A 35 1.960 3.479 -7.014 1.00 0.00 C ATOM 520 CG TYR A 35 0.473 3.739 -6.944 1.00 0.00 C ATOM 521 CD1 TYR A 35 -0.158 3.960 -5.727 1.00 0.00 C ATOM 522 CD2 TYR A 35 -0.299 3.768 -8.096 1.00 0.00 C ATOM 523 CE1 TYR A 35 -1.518 4.199 -5.662 1.00 0.00 C ATOM 524 CE2 TYR A 35 -1.658 4.009 -8.041 1.00 0.00 C ATOM 525 CZ TYR A 35 -2.263 4.223 -6.822 1.00 0.00 C ATOM 526 OH TYR A 35 -3.618 4.462 -6.760 1.00 0.00 O ATOM 0 H TYR A 35 2.270 2.130 -4.770 1.00 0.00 H new ATOM 0 HA TYR A 35 1.777 1.414 -7.585 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.457 4.055 -6.233 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.338 3.843 -7.969 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.423 3.945 -4.817 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.171 3.599 -9.054 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.995 4.366 -4.707 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -2.243 4.030 -8.949 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.995 4.447 -7.665 1.00 0.00 H new