USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 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 Set 1.1: A 9 TYR OH : rot -40:sc= -0.0862 USER MOD Set 1.2: A 37 LYS NZ :NH3+ 158:sc= -0.611! (180deg=-1.27!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= -0.667 (180deg=-0.805) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0472 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -10.387 2.902 6.792 1.00 0.00 N ATOM 70 CA CYS A 4 -9.102 2.639 6.100 1.00 0.00 C ATOM 71 C CYS A 4 -7.997 3.498 6.722 1.00 0.00 C ATOM 72 O CYS A 4 -8.232 4.251 7.646 1.00 0.00 O ATOM 73 CB CYS A 4 -9.245 2.964 4.620 1.00 0.00 C ATOM 74 SG CYS A 4 -10.051 4.567 4.434 1.00 0.00 S ATOM 0 HA CYS A 4 -8.838 1.587 6.210 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.265 2.980 4.143 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.829 2.191 4.121 1.00 0.00 H new ATOM 79 N ILE A 5 -6.797 3.389 6.225 1.00 0.00 N ATOM 80 CA ILE A 5 -5.674 4.196 6.786 1.00 0.00 C ATOM 81 C ILE A 5 -5.456 5.426 5.899 1.00 0.00 C ATOM 82 O ILE A 5 -5.909 5.467 4.783 1.00 0.00 O ATOM 83 CB ILE A 5 -4.410 3.335 6.810 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.540 2.271 7.905 1.00 0.00 C ATOM 85 CG2 ILE A 5 -3.189 4.210 7.094 1.00 0.00 C ATOM 86 CD1 ILE A 5 -5.040 0.960 7.292 1.00 0.00 C ATOM 0 H ILE A 5 -6.543 2.774 5.452 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.907 4.521 7.800 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.287 2.852 5.841 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.576 2.113 8.389 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.232 2.611 8.676 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.293 3.590 7.110 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.094 4.966 6.314 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.309 4.699 8.061 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.132 0.205 8.073 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.013 1.123 6.829 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.332 0.618 6.538 1.00 0.00 H new ATOM 98 N ALA A 6 -4.777 6.433 6.372 1.00 0.00 N ATOM 99 CA ALA A 6 -4.573 7.634 5.516 1.00 0.00 C ATOM 100 C ALA A 6 -3.094 8.017 5.469 1.00 0.00 C ATOM 101 O ALA A 6 -2.718 8.992 4.851 1.00 0.00 O ATOM 102 CB ALA A 6 -5.386 8.807 6.068 1.00 0.00 C ATOM 0 H ALA A 6 -4.359 6.477 7.302 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.907 7.399 4.505 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.234 9.684 5.438 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.444 8.545 6.075 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.060 9.029 7.084 1.00 0.00 H new ATOM 108 N LYS A 7 -2.253 7.267 6.116 1.00 0.00 N ATOM 109 CA LYS A 7 -0.802 7.602 6.102 1.00 0.00 C ATOM 110 C LYS A 7 -0.108 6.883 4.939 1.00 0.00 C ATOM 111 O LYS A 7 -0.107 5.671 4.862 1.00 0.00 O ATOM 112 CB LYS A 7 -0.166 7.172 7.425 1.00 0.00 C ATOM 113 CG LYS A 7 0.610 8.348 8.023 1.00 0.00 C ATOM 114 CD LYS A 7 0.643 8.219 9.547 1.00 0.00 C ATOM 115 CE LYS A 7 -0.586 8.906 10.144 1.00 0.00 C ATOM 116 NZ LYS A 7 -0.289 9.323 11.544 1.00 0.00 N ATOM 0 H LYS A 7 -2.504 6.437 6.654 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.685 8.678 5.974 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.937 6.840 8.120 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.502 6.327 7.262 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.626 8.366 7.627 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.140 9.289 7.738 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.660 7.167 9.833 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.553 8.671 9.941 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.858 9.774 9.544 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.439 8.228 10.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.124 9.790 11.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.049 8.486 12.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.514 9.984 11.546 1.00 0.00 H new ATOM 130 N ASP A 8 0.494 7.620 4.040 1.00 0.00 N ATOM 131 CA ASP A 8 1.198 6.979 2.895 1.00 0.00 C ATOM 132 C ASP A 8 2.247 6.020 3.449 1.00 0.00 C ATOM 133 O ASP A 8 2.944 6.329 4.395 1.00 0.00 O ATOM 134 CB ASP A 8 1.892 8.047 2.046 1.00 0.00 C ATOM 135 CG ASP A 8 0.905 9.171 1.722 1.00 0.00 C ATOM 136 OD1 ASP A 8 0.675 9.997 2.589 1.00 0.00 O ATOM 137 OD2 ASP A 8 0.399 9.188 0.612 1.00 0.00 O ATOM 0 H ASP A 8 0.527 8.639 4.052 1.00 0.00 H new ATOM 0 HA ASP A 8 0.480 6.442 2.275 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.752 8.449 2.582 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.269 7.604 1.124 1.00 0.00 H new ATOM 142 N TYR A 9 2.360 4.855 2.885 1.00 0.00 N ATOM 143 CA TYR A 9 3.359 3.886 3.407 1.00 0.00 C ATOM 144 C TYR A 9 2.969 3.547 4.838 1.00 0.00 C ATOM 145 O TYR A 9 3.746 3.692 5.761 1.00 0.00 O ATOM 146 CB TYR A 9 4.745 4.533 3.398 1.00 0.00 C ATOM 147 CG TYR A 9 5.668 3.766 2.484 1.00 0.00 C ATOM 148 CD1 TYR A 9 5.754 4.108 1.129 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.444 2.721 2.993 1.00 0.00 C ATOM 150 CE1 TYR A 9 6.616 3.401 0.283 1.00 0.00 C ATOM 151 CE2 TYR A 9 7.305 2.013 2.148 1.00 0.00 C ATOM 152 CZ TYR A 9 7.392 2.354 0.793 1.00 0.00 C ATOM 153 OH TYR A 9 8.241 1.654 -0.040 1.00 0.00 O ATOM 0 H TYR A 9 1.808 4.532 2.090 1.00 0.00 H new ATOM 0 HA TYR A 9 3.383 2.987 2.791 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.670 5.569 3.066 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.153 4.551 4.408 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.155 4.917 0.737 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.379 2.460 4.039 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.682 3.663 -0.763 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.902 1.204 2.541 1.00 0.00 H new ATOM 0 HH TYR A 9 7.804 1.508 -0.905 1.00 0.00 H new ATOM 163 N GLY A 10 1.755 3.121 5.032 1.00 0.00 N ATOM 164 CA GLY A 10 1.295 2.800 6.413 1.00 0.00 C ATOM 165 C GLY A 10 1.323 1.291 6.647 1.00 0.00 C ATOM 166 O GLY A 10 1.769 0.528 5.815 1.00 0.00 O ATOM 0 H GLY A 10 1.061 2.981 4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.934 3.299 7.141 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.284 3.179 6.564 1.00 0.00 H new ATOM 170 N ARG A 11 0.842 0.858 7.778 1.00 0.00 N ATOM 171 CA ARG A 11 0.824 -0.600 8.077 1.00 0.00 C ATOM 172 C ARG A 11 -0.606 -1.111 7.908 1.00 0.00 C ATOM 173 O ARG A 11 -1.530 -0.594 8.505 1.00 0.00 O ATOM 174 CB ARG A 11 1.284 -0.833 9.518 1.00 0.00 C ATOM 175 CG ARG A 11 2.785 -1.126 9.539 1.00 0.00 C ATOM 176 CD ARG A 11 3.066 -2.255 10.531 1.00 0.00 C ATOM 177 NE ARG A 11 2.966 -3.564 9.831 1.00 0.00 N ATOM 178 CZ ARG A 11 3.558 -4.615 10.328 1.00 0.00 C ATOM 179 NH1 ARG A 11 3.359 -4.948 11.573 1.00 0.00 N ATOM 180 NH2 ARG A 11 4.354 -5.329 9.579 1.00 0.00 N ATOM 0 H ARG A 11 0.459 1.454 8.512 1.00 0.00 H new ATOM 0 HA ARG A 11 1.494 -1.130 7.400 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.067 0.045 10.126 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.735 -1.667 9.955 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.126 -1.408 8.543 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.338 -0.231 9.823 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.060 -2.136 10.963 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.354 -2.215 11.355 1.00 0.00 H new ATOM 0 HE ARG A 11 2.435 -3.640 8.963 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.740 -4.387 12.158 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.822 -5.770 11.961 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.512 -5.065 8.607 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.818 -6.151 9.966 1.00 0.00 H new ATOM 194 N CYS A 12 -0.803 -2.111 7.097 1.00 0.00 N ATOM 195 CA CYS A 12 -2.185 -2.630 6.897 1.00 0.00 C ATOM 196 C CYS A 12 -2.170 -4.158 6.885 1.00 0.00 C ATOM 197 O CYS A 12 -1.133 -4.782 6.993 1.00 0.00 O ATOM 198 CB CYS A 12 -2.733 -2.118 5.564 1.00 0.00 C ATOM 199 SG CYS A 12 -1.403 -2.079 4.337 1.00 0.00 S ATOM 0 H CYS A 12 -0.074 -2.589 6.567 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.819 -2.283 7.713 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.541 -2.763 5.219 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.154 -1.121 5.691 1.00 0.00 H new ATOM 204 N LYS A 13 -3.317 -4.762 6.753 1.00 0.00 N ATOM 205 CA LYS A 13 -3.378 -6.250 6.731 1.00 0.00 C ATOM 206 C LYS A 13 -4.208 -6.707 5.534 1.00 0.00 C ATOM 207 O LYS A 13 -5.109 -6.022 5.091 1.00 0.00 O ATOM 208 CB LYS A 13 -4.026 -6.760 8.016 1.00 0.00 C ATOM 209 CG LYS A 13 -5.206 -5.864 8.382 1.00 0.00 C ATOM 210 CD LYS A 13 -5.585 -6.090 9.848 1.00 0.00 C ATOM 211 CE LYS A 13 -6.919 -6.837 9.926 1.00 0.00 C ATOM 212 NZ LYS A 13 -6.811 -8.129 9.189 1.00 0.00 N ATOM 0 H LYS A 13 -4.216 -4.289 6.659 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.367 -6.649 6.652 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.364 -7.788 7.882 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.296 -6.767 8.826 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.946 -4.818 8.220 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.057 -6.084 7.737 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.806 -6.663 10.351 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.662 -5.134 10.366 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.184 -7.021 10.967 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.715 -6.227 9.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.580 -8.763 9.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.882 -7.952 8.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.895 -8.574 9.400 1.00 0.00 H new ATOM 226 N TRP A 14 -3.915 -7.863 5.008 1.00 0.00 N ATOM 227 CA TRP A 14 -4.692 -8.365 3.844 1.00 0.00 C ATOM 228 C TRP A 14 -6.071 -8.818 4.316 1.00 0.00 C ATOM 229 O TRP A 14 -6.211 -9.463 5.335 1.00 0.00 O ATOM 230 CB TRP A 14 -3.965 -9.549 3.212 1.00 0.00 C ATOM 231 CG TRP A 14 -2.876 -9.052 2.319 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.561 -7.751 2.104 1.00 0.00 C ATOM 233 CD2 TRP A 14 -1.948 -9.826 1.514 1.00 0.00 C ATOM 234 NE1 TRP A 14 -1.507 -7.690 1.227 1.00 0.00 N ATOM 235 CE2 TRP A 14 -1.094 -8.934 0.837 1.00 0.00 C ATOM 236 CE3 TRP A 14 -1.765 -11.202 1.308 1.00 0.00 C ATOM 237 CZ2 TRP A 14 -0.098 -9.371 -0.011 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -0.753 -11.660 0.446 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.083 -10.742 -0.214 1.00 0.00 C ATOM 0 H TRP A 14 -3.172 -8.481 5.334 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.796 -7.568 3.108 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.547 -10.189 3.989 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.667 -10.157 2.642 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.058 -6.902 2.550 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.082 -6.820 0.905 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.404 -11.911 1.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.538 -8.658 -0.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.617 -12.720 0.290 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.861 -11.095 -0.875 1.00 0.00 H new ATOM 250 N GLY A 15 -7.090 -8.486 3.578 1.00 0.00 N ATOM 251 CA GLY A 15 -8.466 -8.897 3.977 1.00 0.00 C ATOM 252 C GLY A 15 -8.952 -8.043 5.155 1.00 0.00 C ATOM 253 O GLY A 15 -10.076 -8.172 5.595 1.00 0.00 O ATOM 0 H GLY A 15 -7.032 -7.947 2.714 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.146 -8.786 3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.473 -9.951 4.255 1.00 0.00 H new ATOM 257 N GLY A 16 -8.121 -7.175 5.676 1.00 0.00 N ATOM 258 CA GLY A 16 -8.561 -6.333 6.825 1.00 0.00 C ATOM 259 C GLY A 16 -8.628 -4.864 6.399 1.00 0.00 C ATOM 260 O GLY A 16 -9.387 -4.497 5.525 1.00 0.00 O ATOM 0 H GLY A 16 -7.165 -7.015 5.357 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.538 -6.664 7.176 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.867 -6.448 7.658 1.00 0.00 H new ATOM 264 N THR A 17 -7.842 -4.022 7.015 1.00 0.00 N ATOM 265 CA THR A 17 -7.862 -2.576 6.658 1.00 0.00 C ATOM 266 C THR A 17 -6.933 -2.321 5.462 1.00 0.00 C ATOM 267 O THR A 17 -5.732 -2.460 5.579 1.00 0.00 O ATOM 268 CB THR A 17 -7.366 -1.768 7.853 1.00 0.00 C ATOM 269 OG1 THR A 17 -7.363 -2.590 9.011 1.00 0.00 O ATOM 270 CG2 THR A 17 -8.282 -0.565 8.081 1.00 0.00 C ATOM 0 H THR A 17 -7.185 -4.276 7.753 1.00 0.00 H new ATOM 0 HA THR A 17 -8.878 -2.280 6.395 1.00 0.00 H new ATOM 0 HB THR A 17 -6.354 -1.415 7.654 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.043 -2.072 9.779 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.923 0.009 8.936 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.280 0.067 7.193 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.296 -0.912 8.277 1.00 0.00 H new ATOM 278 N PRO A 18 -7.513 -1.950 4.345 1.00 0.00 N ATOM 279 CA PRO A 18 -6.748 -1.664 3.119 1.00 0.00 C ATOM 280 C PRO A 18 -6.106 -0.270 3.224 1.00 0.00 C ATOM 281 O PRO A 18 -5.203 -0.067 4.007 1.00 0.00 O ATOM 282 CB PRO A 18 -7.810 -1.741 2.012 1.00 0.00 C ATOM 283 CG PRO A 18 -9.172 -1.483 2.699 1.00 0.00 C ATOM 284 CD PRO A 18 -8.974 -1.783 4.198 1.00 0.00 C ATOM 0 HA PRO A 18 -5.923 -2.352 2.932 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.619 -0.999 1.237 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.797 -2.718 1.528 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.492 -0.452 2.549 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.947 -2.122 2.275 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.346 -0.969 4.820 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.510 -2.684 4.498 1.00 0.00 H new ATOM 292 N CYS A 19 -6.564 0.692 2.467 1.00 0.00 N ATOM 293 CA CYS A 19 -5.988 2.052 2.541 1.00 0.00 C ATOM 294 C CYS A 19 -7.093 3.050 2.187 1.00 0.00 C ATOM 295 O CYS A 19 -8.083 2.710 1.570 1.00 0.00 O ATOM 296 CB CYS A 19 -4.825 2.185 1.547 1.00 0.00 C ATOM 297 SG CYS A 19 -3.865 0.646 1.506 1.00 0.00 S ATOM 0 H CYS A 19 -7.323 0.584 1.794 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.606 2.247 3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.210 2.410 0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.182 3.017 1.836 1.00 0.00 H new ATOM 302 N CYS A 20 -6.928 4.272 2.579 1.00 0.00 N ATOM 303 CA CYS A 20 -7.955 5.316 2.287 1.00 0.00 C ATOM 304 C CYS A 20 -7.625 5.980 0.961 1.00 0.00 C ATOM 305 O CYS A 20 -8.278 5.780 -0.043 1.00 0.00 O ATOM 306 CB CYS A 20 -7.914 6.425 3.348 1.00 0.00 C ATOM 307 SG CYS A 20 -8.590 5.861 4.930 1.00 0.00 S ATOM 0 H CYS A 20 -6.115 4.605 3.098 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.932 4.833 2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.885 6.756 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.481 7.287 2.996 1.00 0.00 H new ATOM 312 N ARG A 21 -6.621 6.812 1.005 1.00 0.00 N ATOM 313 CA ARG A 21 -6.182 7.587 -0.190 1.00 0.00 C ATOM 314 C ARG A 21 -6.465 6.813 -1.478 1.00 0.00 C ATOM 315 O ARG A 21 -6.771 7.388 -2.504 1.00 0.00 O ATOM 316 CB ARG A 21 -4.675 7.902 -0.124 1.00 0.00 C ATOM 317 CG ARG A 21 -4.079 7.480 1.223 1.00 0.00 C ATOM 318 CD ARG A 21 -4.107 5.953 1.331 1.00 0.00 C ATOM 319 NE ARG A 21 -2.710 5.436 1.389 1.00 0.00 N ATOM 320 CZ ARG A 21 -2.162 5.158 2.540 1.00 0.00 C ATOM 321 NH1 ARG A 21 -2.693 5.606 3.644 1.00 0.00 N ATOM 322 NH2 ARG A 21 -1.078 4.434 2.585 1.00 0.00 N ATOM 0 H ARG A 21 -6.071 6.992 1.845 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.747 8.519 -0.193 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.157 7.385 -0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.517 8.970 -0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.055 7.844 1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.647 7.925 2.040 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.656 5.650 2.223 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.629 5.526 0.475 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.182 5.299 0.527 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.539 6.175 3.609 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.263 5.387 4.542 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.661 4.087 1.722 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.648 4.215 3.484 1.00 0.00 H new ATOM 336 N GLY A 22 -6.356 5.518 -1.438 1.00 0.00 N ATOM 337 CA GLY A 22 -6.608 4.711 -2.663 1.00 0.00 C ATOM 338 C GLY A 22 -5.360 3.888 -2.985 1.00 0.00 C ATOM 339 O GLY A 22 -5.212 3.359 -4.067 1.00 0.00 O ATOM 0 H GLY A 22 -6.103 4.981 -0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.463 4.053 -2.510 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.854 5.365 -3.500 1.00 0.00 H new ATOM 343 N ARG A 23 -4.464 3.774 -2.042 1.00 0.00 N ATOM 344 CA ARG A 23 -3.227 2.987 -2.276 1.00 0.00 C ATOM 345 C ARG A 23 -3.551 1.502 -2.130 1.00 0.00 C ATOM 346 O ARG A 23 -4.696 1.124 -1.980 1.00 0.00 O ATOM 347 CB ARG A 23 -2.176 3.387 -1.245 1.00 0.00 C ATOM 348 CG ARG A 23 -1.420 4.622 -1.740 1.00 0.00 C ATOM 349 CD ARG A 23 -2.372 5.817 -1.811 1.00 0.00 C ATOM 350 NE ARG A 23 -1.589 7.076 -1.668 1.00 0.00 N ATOM 351 CZ ARG A 23 -1.644 7.753 -0.556 1.00 0.00 C ATOM 352 NH1 ARG A 23 -1.089 7.272 0.522 1.00 0.00 N ATOM 353 NH2 ARG A 23 -2.250 8.909 -0.523 1.00 0.00 N ATOM 0 H ARG A 23 -4.539 4.196 -1.116 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.843 3.181 -3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.652 3.598 -0.288 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.481 2.564 -1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.591 4.845 -1.069 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.991 4.428 -2.723 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.908 5.814 -2.760 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.120 5.748 -1.022 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.010 7.408 -2.440 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.615 6.370 0.492 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.129 7.798 1.395 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.681 9.283 -1.368 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.292 9.438 0.348 1.00 0.00 H new ATOM 367 N GLY A 24 -2.565 0.653 -2.172 1.00 0.00 N ATOM 368 CA GLY A 24 -2.849 -0.802 -2.035 1.00 0.00 C ATOM 369 C GLY A 24 -1.904 -1.414 -1.007 1.00 0.00 C ATOM 370 O GLY A 24 -0.706 -1.228 -1.062 1.00 0.00 O ATOM 0 H GLY A 24 -1.583 0.899 -2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.884 -0.953 -1.728 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.726 -1.299 -2.997 1.00 0.00 H new ATOM 374 N CYS A 25 -2.437 -2.149 -0.075 1.00 0.00 N ATOM 375 CA CYS A 25 -1.570 -2.782 0.955 1.00 0.00 C ATOM 376 C CYS A 25 -0.585 -3.715 0.257 1.00 0.00 C ATOM 377 O CYS A 25 -0.852 -4.882 0.053 1.00 0.00 O ATOM 378 CB CYS A 25 -2.431 -3.573 1.930 1.00 0.00 C ATOM 379 SG CYS A 25 -1.495 -3.888 3.445 1.00 0.00 S ATOM 0 H CYS A 25 -3.435 -2.339 0.019 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.025 -2.017 1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.341 -3.018 2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.739 -4.516 1.478 1.00 0.00 H new ATOM 384 N ILE A 26 0.545 -3.199 -0.123 1.00 0.00 N ATOM 385 CA ILE A 26 1.551 -4.034 -0.825 1.00 0.00 C ATOM 386 C ILE A 26 2.528 -4.624 0.198 1.00 0.00 C ATOM 387 O ILE A 26 3.100 -3.920 1.007 1.00 0.00 O ATOM 388 CB ILE A 26 2.283 -3.148 -1.852 1.00 0.00 C ATOM 389 CG1 ILE A 26 1.722 -3.431 -3.247 1.00 0.00 C ATOM 390 CG2 ILE A 26 3.789 -3.432 -1.853 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.214 -3.169 -3.252 1.00 0.00 C ATOM 0 H ILE A 26 0.817 -2.227 0.024 1.00 0.00 H new ATOM 0 HA ILE A 26 1.073 -4.863 -1.347 1.00 0.00 H new ATOM 0 HB ILE A 26 2.127 -2.104 -1.580 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.215 -2.797 -3.984 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.924 -4.464 -3.529 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.279 -2.793 -2.587 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.198 -3.229 -0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 26 3.962 -4.477 -2.109 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.187 -3.370 -4.245 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.271 -3.821 -2.526 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.025 -2.128 -2.988 1.00 0.00 H new ATOM 403 N CYS A 27 2.728 -5.910 0.157 1.00 0.00 N ATOM 404 CA CYS A 27 3.674 -6.548 1.112 1.00 0.00 C ATOM 405 C CYS A 27 4.950 -6.934 0.361 1.00 0.00 C ATOM 406 O CYS A 27 5.101 -6.647 -0.810 1.00 0.00 O ATOM 407 CB CYS A 27 3.030 -7.804 1.707 1.00 0.00 C ATOM 408 SG CYS A 27 1.344 -7.422 2.242 1.00 0.00 S ATOM 0 H CYS A 27 2.276 -6.548 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 27 3.914 -5.853 1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.016 -8.604 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.619 -8.162 2.552 1.00 0.00 H new ATOM 413 N SER A 28 5.868 -7.583 1.019 1.00 0.00 N ATOM 414 CA SER A 28 7.129 -7.987 0.335 1.00 0.00 C ATOM 415 C SER A 28 6.982 -9.413 -0.183 1.00 0.00 C ATOM 416 O SER A 28 7.832 -10.258 0.026 1.00 0.00 O ATOM 417 CB SER A 28 8.277 -7.940 1.326 1.00 0.00 C ATOM 418 OG SER A 28 8.787 -6.616 1.399 1.00 0.00 O ATOM 0 H SER A 28 5.801 -7.852 2.001 1.00 0.00 H new ATOM 0 HA SER A 28 7.328 -7.307 -0.494 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.936 -8.264 2.309 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.065 -8.628 1.019 1.00 0.00 H new ATOM 0 HG SER A 28 9.527 -6.586 2.040 1.00 0.00 H new ATOM 424 N ILE A 29 5.905 -9.684 -0.851 1.00 0.00 N ATOM 425 CA ILE A 29 5.664 -11.036 -1.390 1.00 0.00 C ATOM 426 C ILE A 29 6.068 -12.088 -0.356 1.00 0.00 C ATOM 427 O ILE A 29 6.425 -13.200 -0.687 1.00 0.00 O ATOM 428 CB ILE A 29 6.452 -11.194 -2.688 1.00 0.00 C ATOM 429 CG1 ILE A 29 7.926 -11.522 -2.409 1.00 0.00 C ATOM 430 CG2 ILE A 29 6.373 -9.890 -3.483 1.00 0.00 C ATOM 431 CD1 ILE A 29 8.387 -12.630 -3.357 1.00 0.00 C ATOM 0 H ILE A 29 5.167 -9.008 -1.049 1.00 0.00 H new ATOM 0 HA ILE A 29 4.605 -11.176 -1.605 1.00 0.00 H new ATOM 0 HB ILE A 29 6.017 -12.017 -3.255 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.540 -10.632 -2.546 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.050 -11.839 -1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.934 -9.996 -4.412 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.331 -9.666 -3.712 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.798 -9.078 -2.893 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.433 -12.865 -3.161 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.779 -13.521 -3.198 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.277 -12.295 -4.389 1.00 0.00 H new ATOM 443 N MET A 30 6.009 -11.735 0.898 1.00 0.00 N ATOM 444 CA MET A 30 6.382 -12.701 1.969 1.00 0.00 C ATOM 445 C MET A 30 5.292 -12.723 3.047 1.00 0.00 C ATOM 446 O MET A 30 5.263 -13.597 3.890 1.00 0.00 O ATOM 447 CB MET A 30 7.709 -12.275 2.596 1.00 0.00 C ATOM 448 CG MET A 30 8.867 -12.728 1.704 1.00 0.00 C ATOM 449 SD MET A 30 10.427 -12.549 2.603 1.00 0.00 S ATOM 450 CE MET A 30 11.505 -12.376 1.158 1.00 0.00 C ATOM 0 H MET A 30 5.717 -10.815 1.228 1.00 0.00 H new ATOM 0 HA MET A 30 6.483 -13.697 1.538 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.734 -11.192 2.719 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.810 -12.711 3.590 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.725 -13.766 1.404 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.891 -12.133 0.791 1.00 0.00 H new ATOM 0 HE1 MET A 30 12.537 -12.251 1.487 1.00 0.00 H new ATOM 0 HE2 MET A 30 11.427 -13.269 0.537 1.00 0.00 H new ATOM 0 HE3 MET A 30 11.201 -11.504 0.579 1.00 0.00 H new ATOM 460 N GLY A 31 4.394 -11.772 3.031 1.00 0.00 N ATOM 461 CA GLY A 31 3.314 -11.747 4.058 1.00 0.00 C ATOM 462 C GLY A 31 3.895 -11.291 5.397 1.00 0.00 C ATOM 463 O GLY A 31 3.576 -11.830 6.438 1.00 0.00 O ATOM 0 H GLY A 31 4.363 -11.013 2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.517 -11.072 3.747 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.871 -12.738 4.160 1.00 0.00 H new ATOM 467 N THR A 32 4.749 -10.303 5.380 1.00 0.00 N ATOM 468 CA THR A 32 5.352 -9.820 6.649 1.00 0.00 C ATOM 469 C THR A 32 5.388 -8.289 6.655 1.00 0.00 C ATOM 470 O THR A 32 4.836 -7.648 7.529 1.00 0.00 O ATOM 471 CB THR A 32 6.774 -10.367 6.764 1.00 0.00 C ATOM 472 OG1 THR A 32 6.732 -11.788 6.833 1.00 0.00 O ATOM 473 CG2 THR A 32 7.431 -9.813 8.024 1.00 0.00 C ATOM 0 H THR A 32 5.053 -9.811 4.540 1.00 0.00 H new ATOM 0 HA THR A 32 4.755 -10.165 7.493 1.00 0.00 H new ATOM 0 HB THR A 32 7.352 -10.064 5.891 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.644 -12.139 6.905 1.00 0.00 H new ATOM 0 HG21 THR A 32 8.446 -10.203 8.107 1.00 0.00 H new ATOM 0 HG22 THR A 32 7.464 -8.725 7.969 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.854 -10.115 8.898 1.00 0.00 H new ATOM 481 N ASN A 33 6.040 -7.701 5.694 1.00 0.00 N ATOM 482 CA ASN A 33 6.125 -6.222 5.640 1.00 0.00 C ATOM 483 C ASN A 33 4.937 -5.656 4.857 1.00 0.00 C ATOM 484 O ASN A 33 5.106 -4.991 3.855 1.00 0.00 O ATOM 485 CB ASN A 33 7.429 -5.807 4.954 1.00 0.00 C ATOM 486 CG ASN A 33 8.619 -6.179 5.840 1.00 0.00 C ATOM 487 OD1 ASN A 33 9.002 -5.422 6.709 1.00 0.00 O ATOM 488 ND2 ASN A 33 9.224 -7.321 5.654 1.00 0.00 N ATOM 0 H ASN A 33 6.521 -8.188 4.938 1.00 0.00 H new ATOM 0 HA ASN A 33 6.104 -5.829 6.656 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.515 -6.301 3.986 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.426 -4.734 4.765 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.019 -7.578 6.239 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.901 -7.956 4.924 1.00 0.00 H new ATOM 495 N CYS A 34 3.740 -5.912 5.306 1.00 0.00 N ATOM 496 CA CYS A 34 2.548 -5.382 4.581 1.00 0.00 C ATOM 497 C CYS A 34 2.352 -3.904 4.931 1.00 0.00 C ATOM 498 O CYS A 34 2.370 -3.520 6.084 1.00 0.00 O ATOM 499 CB CYS A 34 1.305 -6.169 4.994 1.00 0.00 C ATOM 500 SG CYS A 34 1.351 -7.808 4.226 1.00 0.00 S ATOM 0 H CYS A 34 3.534 -6.463 6.140 1.00 0.00 H new ATOM 0 HA CYS A 34 2.704 -5.486 3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.265 -6.264 6.079 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.405 -5.636 4.687 1.00 0.00 H new ATOM 505 N GLU A 35 2.158 -3.073 3.945 1.00 0.00 N ATOM 506 CA GLU A 35 1.958 -1.629 4.214 1.00 0.00 C ATOM 507 C GLU A 35 1.222 -0.987 3.037 1.00 0.00 C ATOM 508 O GLU A 35 1.287 -1.460 1.919 1.00 0.00 O ATOM 509 CB GLU A 35 3.317 -0.948 4.399 1.00 0.00 C ATOM 510 CG GLU A 35 3.885 -1.299 5.775 1.00 0.00 C ATOM 511 CD GLU A 35 4.629 -0.088 6.342 1.00 0.00 C ATOM 512 OE1 GLU A 35 5.123 0.701 5.553 1.00 0.00 O ATOM 513 OE2 GLU A 35 4.691 0.030 7.554 1.00 0.00 O ATOM 0 H GLU A 35 2.130 -3.337 2.960 1.00 0.00 H new ATOM 0 HA GLU A 35 1.366 -1.509 5.122 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.005 -1.270 3.618 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.209 0.132 4.304 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.080 -1.593 6.449 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.561 -2.150 5.695 1.00 0.00 H new ATOM 520 N CYS A 36 0.527 0.091 3.276 1.00 0.00 N ATOM 521 CA CYS A 36 -0.205 0.766 2.168 1.00 0.00 C ATOM 522 C CYS A 36 0.784 1.602 1.367 1.00 0.00 C ATOM 523 O CYS A 36 1.367 2.543 1.876 1.00 0.00 O ATOM 524 CB CYS A 36 -1.291 1.679 2.736 1.00 0.00 C ATOM 525 SG CYS A 36 -2.739 0.695 3.186 1.00 0.00 S ATOM 0 H CYS A 36 0.435 0.533 4.190 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.671 0.015 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.913 2.209 3.610 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.567 2.434 2.000 1.00 0.00 H new ATOM 530 N LYS A 37 0.988 1.254 0.123 1.00 0.00 N ATOM 531 CA LYS A 37 1.945 2.003 -0.721 1.00 0.00 C ATOM 532 C LYS A 37 1.303 2.300 -2.084 1.00 0.00 C ATOM 533 O LYS A 37 0.630 1.454 -2.643 1.00 0.00 O ATOM 534 CB LYS A 37 3.180 1.132 -0.926 1.00 0.00 C ATOM 535 CG LYS A 37 4.114 1.272 0.279 1.00 0.00 C ATOM 536 CD LYS A 37 5.155 0.150 0.255 1.00 0.00 C ATOM 537 CE LYS A 37 5.304 -0.441 1.660 1.00 0.00 C ATOM 538 NZ LYS A 37 6.747 -0.676 1.952 1.00 0.00 N ATOM 0 H LYS A 37 0.524 0.474 -0.342 1.00 0.00 H new ATOM 0 HA LYS A 37 2.216 2.943 -0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.886 0.090 -1.051 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.699 1.428 -1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.610 2.242 0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.539 1.229 1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.852 -0.627 -0.447 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.113 0.536 -0.092 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.879 0.239 2.399 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.751 -1.377 1.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.891 -0.713 2.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.045 -1.578 1.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.313 0.099 1.551 1.00 0.00 H new ATOM 552 N PRO A 38 1.530 3.493 -2.580 1.00 0.00 N ATOM 553 CA PRO A 38 0.996 3.928 -3.879 1.00 0.00 C ATOM 554 C PRO A 38 1.884 3.427 -5.020 1.00 0.00 C ATOM 555 O PRO A 38 2.261 4.178 -5.899 1.00 0.00 O ATOM 556 CB PRO A 38 1.040 5.454 -3.794 1.00 0.00 C ATOM 557 CG PRO A 38 2.107 5.797 -2.727 1.00 0.00 C ATOM 558 CD PRO A 38 2.318 4.523 -1.885 1.00 0.00 C ATOM 0 HA PRO A 38 -0.004 3.543 -4.078 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.300 5.890 -4.759 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.066 5.856 -3.514 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.039 6.108 -3.198 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.775 6.625 -2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.372 4.250 -1.834 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.975 4.662 -0.860 1.00 0.00 H new