USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 212 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 11 LYS NZ :NH3+ -142:sc= 0.408 (180deg=-1.84!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0584 X(o=-0.058,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= -3.43! (180deg=-4.42!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot -0:sc= 0.97 USER MOD Single : A 32 ASN : amide:sc= 0.727 K(o=0.73,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 21.460 -2.165 -4.406 1.00 0.00 N ATOM 103 CA GLY A 7 22.064 -2.039 -3.085 1.00 0.00 C ATOM 104 C GLY A 7 21.926 -0.608 -2.576 1.00 0.00 C ATOM 105 O GLY A 7 21.324 0.232 -3.246 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.583 -2.728 -2.390 1.00 0.00 H new ATOM 0 HA3 GLY A 7 23.117 -2.316 -3.131 1.00 0.00 H new ATOM 109 N ARG A 8 22.523 -0.311 -1.424 1.00 0.00 N ATOM 110 CA ARG A 8 22.446 1.032 -0.853 1.00 0.00 C ATOM 111 C ARG A 8 23.814 1.500 -0.367 1.00 0.00 C ATOM 112 O ARG A 8 24.789 0.753 -0.435 1.00 0.00 O ATOM 113 CB ARG A 8 21.457 1.055 0.314 1.00 0.00 C ATOM 114 CG ARG A 8 21.854 0.023 1.376 1.00 0.00 C ATOM 115 CD ARG A 8 21.104 0.293 2.683 1.00 0.00 C ATOM 116 NE ARG A 8 19.729 -0.184 2.596 1.00 0.00 N ATOM 117 CZ ARG A 8 18.845 0.095 3.548 1.00 0.00 C ATOM 118 NH1 ARG A 8 19.101 -0.212 4.790 1.00 0.00 N ATOM 119 NH2 ARG A 8 17.691 0.617 3.231 1.00 0.00 N ATOM 0 H ARG A 8 23.062 -0.977 -0.871 1.00 0.00 H new ATOM 0 HA ARG A 8 22.103 1.709 -1.636 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.432 2.050 0.757 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.452 0.843 -0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 8 21.628 -0.982 1.019 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.929 0.065 1.550 1.00 0.00 H new ATOM 0 HD2 ARG A 8 21.614 -0.201 3.510 1.00 0.00 H new ATOM 0 HD3 ARG A 8 21.111 1.362 2.898 1.00 0.00 H new ATOM 0 HE ARG A 8 19.441 -0.741 1.791 1.00 0.00 H new ATOM 0 HH11 ARG A 8 19.981 -0.667 5.032 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.421 0.003 5.519 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.470 0.810 2.254 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.011 0.832 3.960 1.00 0.00 H new ATOM 133 N CYS A 9 23.868 2.718 0.170 1.00 0.00 N ATOM 134 CA CYS A 9 25.075 3.241 0.804 1.00 0.00 C ATOM 135 C CYS A 9 24.890 3.321 2.318 1.00 0.00 C ATOM 136 O CYS A 9 24.042 4.067 2.805 1.00 0.00 O ATOM 137 CB CYS A 9 25.399 4.632 0.244 1.00 0.00 C ATOM 138 SG CYS A 9 26.277 4.483 -1.334 1.00 0.00 S ATOM 0 H CYS A 9 23.080 3.366 0.178 1.00 0.00 H new ATOM 0 HA CYS A 9 25.903 2.566 0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.479 5.199 0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 9 26.009 5.186 0.957 1.00 0.00 H new ATOM 143 N ARG A 10 25.812 2.707 3.055 1.00 0.00 N ATOM 144 CA ARG A 10 25.866 2.871 4.505 1.00 0.00 C ATOM 145 C ARG A 10 27.245 2.463 5.021 1.00 0.00 C ATOM 146 O ARG A 10 27.925 1.651 4.394 1.00 0.00 O ATOM 147 CB ARG A 10 24.753 2.035 5.154 1.00 0.00 C ATOM 148 CG ARG A 10 23.692 2.922 5.812 1.00 0.00 C ATOM 149 CD ARG A 10 24.222 3.450 7.148 1.00 0.00 C ATOM 150 NE ARG A 10 23.296 4.424 7.716 1.00 0.00 N ATOM 151 CZ ARG A 10 23.442 5.730 7.506 1.00 0.00 C ATOM 152 NH1 ARG A 10 23.329 6.564 8.502 1.00 0.00 N ATOM 153 NH2 ARG A 10 23.757 6.168 6.317 1.00 0.00 N ATOM 0 H ARG A 10 26.531 2.092 2.673 1.00 0.00 H new ATOM 0 HA ARG A 10 25.706 3.917 4.768 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.284 1.405 4.399 1.00 0.00 H new ATOM 0 HB3 ARG A 10 25.186 1.369 5.901 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.440 3.754 5.155 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.776 2.353 5.972 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.360 2.622 7.844 1.00 0.00 H new ATOM 0 HD3 ARG A 10 25.199 3.911 7.002 1.00 0.00 H new ATOM 0 HE ARG A 10 22.518 4.096 8.288 1.00 0.00 H new ATOM 0 HH11 ARG A 10 23.129 6.215 9.439 1.00 0.00 H new ATOM 0 HH12 ARG A 10 23.440 7.565 8.344 1.00 0.00 H new ATOM 0 HH21 ARG A 10 23.891 5.509 5.550 1.00 0.00 H new ATOM 0 HH22 ARG A 10 23.869 7.169 6.155 1.00 0.00 H new ATOM 167 N LYS A 11 27.597 2.908 6.225 1.00 0.00 N ATOM 168 CA LYS A 11 28.831 2.447 6.854 1.00 0.00 C ATOM 169 C LYS A 11 28.786 0.935 7.036 1.00 0.00 C ATOM 170 O LYS A 11 29.801 0.300 7.325 1.00 0.00 O ATOM 171 CB LYS A 11 29.047 3.114 8.217 1.00 0.00 C ATOM 172 CG LYS A 11 29.572 4.540 8.040 1.00 0.00 C ATOM 173 CD LYS A 11 29.946 5.114 9.409 1.00 0.00 C ATOM 174 CE LYS A 11 30.352 6.582 9.261 1.00 0.00 C ATOM 175 NZ LYS A 11 31.419 6.713 8.229 1.00 0.00 N ATOM 0 H LYS A 11 27.056 3.575 6.776 1.00 0.00 H new ATOM 0 HA LYS A 11 29.660 2.720 6.201 1.00 0.00 H new ATOM 0 HB2 LYS A 11 28.109 3.132 8.772 1.00 0.00 H new ATOM 0 HB3 LYS A 11 29.755 2.530 8.806 1.00 0.00 H new ATOM 0 HG2 LYS A 11 30.441 4.541 7.382 1.00 0.00 H new ATOM 0 HG3 LYS A 11 28.813 5.163 7.566 1.00 0.00 H new ATOM 0 HD2 LYS A 11 29.102 5.028 10.093 1.00 0.00 H new ATOM 0 HD3 LYS A 11 30.767 4.542 9.842 1.00 0.00 H new ATOM 0 HE2 LYS A 11 29.486 7.181 8.979 1.00 0.00 H new ATOM 0 HE3 LYS A 11 30.709 6.967 10.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 32.106 7.434 8.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 31.903 5.800 8.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 30.993 6.997 7.324 1.00 0.00 H new ATOM 189 N LYS A 12 27.586 0.376 6.923 1.00 0.00 N ATOM 190 CA LYS A 12 27.380 -1.063 7.026 1.00 0.00 C ATOM 191 C LYS A 12 26.529 -1.528 5.849 1.00 0.00 C ATOM 192 O LYS A 12 26.108 -0.719 5.022 1.00 0.00 O ATOM 193 CB LYS A 12 26.710 -1.410 8.359 1.00 0.00 C ATOM 194 CG LYS A 12 25.199 -1.159 8.311 1.00 0.00 C ATOM 195 CD LYS A 12 24.598 -1.382 9.700 1.00 0.00 C ATOM 196 CE LYS A 12 23.073 -1.443 9.589 1.00 0.00 C ATOM 197 NZ LYS A 12 22.493 -1.835 10.904 1.00 0.00 N ATOM 0 H LYS A 12 26.731 0.907 6.758 1.00 0.00 H new ATOM 0 HA LYS A 12 28.341 -1.576 6.995 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.898 -2.456 8.601 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.154 -0.814 9.156 1.00 0.00 H new ATOM 0 HG2 LYS A 12 25.000 -0.141 7.976 1.00 0.00 H new ATOM 0 HG3 LYS A 12 24.731 -1.829 7.589 1.00 0.00 H new ATOM 0 HD2 LYS A 12 24.980 -2.308 10.129 1.00 0.00 H new ATOM 0 HD3 LYS A 12 24.893 -0.575 10.370 1.00 0.00 H new ATOM 0 HE2 LYS A 12 22.681 -0.473 9.282 1.00 0.00 H new ATOM 0 HE3 LYS A 12 22.782 -2.162 8.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 21.457 -1.876 10.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 22.857 -2.769 11.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 22.760 -1.133 11.624 1.00 0.00 H new ATOM 211 N CYS A 13 26.366 -2.840 5.721 1.00 0.00 N ATOM 212 CA CYS A 13 25.582 -3.406 4.630 1.00 0.00 C ATOM 213 C CYS A 13 24.244 -3.940 5.127 1.00 0.00 C ATOM 214 O CYS A 13 24.179 -4.700 6.093 1.00 0.00 O ATOM 215 CB CYS A 13 26.402 -4.519 3.978 1.00 0.00 C ATOM 216 SG CYS A 13 27.990 -3.821 3.465 1.00 0.00 S ATOM 0 H CYS A 13 26.765 -3.530 6.357 1.00 0.00 H new ATOM 0 HA CYS A 13 25.361 -2.628 3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.556 -5.339 4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 13 25.871 -4.929 3.119 1.00 0.00 H new ATOM 221 N LYS A 14 23.182 -3.442 4.502 1.00 0.00 N ATOM 222 CA LYS A 14 21.820 -3.812 4.869 1.00 0.00 C ATOM 223 C LYS A 14 21.727 -5.311 5.132 1.00 0.00 C ATOM 224 O LYS A 14 22.682 -6.051 4.898 1.00 0.00 O ATOM 225 CB LYS A 14 20.868 -3.362 3.754 1.00 0.00 C ATOM 226 CG LYS A 14 19.529 -4.101 3.823 1.00 0.00 C ATOM 227 CD LYS A 14 18.556 -3.480 2.819 1.00 0.00 C ATOM 228 CE LYS A 14 17.182 -4.132 2.977 1.00 0.00 C ATOM 229 NZ LYS A 14 16.212 -3.465 2.064 1.00 0.00 N ATOM 0 H LYS A 14 23.240 -2.775 3.732 1.00 0.00 H new ATOM 0 HA LYS A 14 21.531 -3.312 5.793 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.696 -2.289 3.833 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.333 -3.540 2.784 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.672 -5.159 3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.118 -4.039 4.831 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.482 -2.405 2.984 1.00 0.00 H new ATOM 0 HD3 LYS A 14 18.924 -3.622 1.803 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.243 -5.196 2.747 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.844 -4.048 4.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.276 -3.906 2.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.147 -2.455 2.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.534 -3.567 1.080 1.00 0.00 H new ATOM 243 N GLU A 15 20.601 -5.744 5.691 1.00 0.00 N ATOM 244 CA GLU A 15 20.393 -7.159 5.979 1.00 0.00 C ATOM 245 C GLU A 15 21.029 -8.055 4.921 1.00 0.00 C ATOM 246 O GLU A 15 20.644 -8.028 3.753 1.00 0.00 O ATOM 247 CB GLU A 15 18.894 -7.459 6.050 1.00 0.00 C ATOM 248 CG GLU A 15 18.308 -6.856 7.328 1.00 0.00 C ATOM 249 CD GLU A 15 16.833 -7.225 7.439 1.00 0.00 C ATOM 250 OE1 GLU A 15 16.204 -6.773 8.381 1.00 0.00 O ATOM 251 OE2 GLU A 15 16.411 -8.098 6.697 1.00 0.00 O ATOM 0 H GLU A 15 19.822 -5.139 5.952 1.00 0.00 H new ATOM 0 HA GLU A 15 20.869 -7.370 6.936 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.389 -7.046 5.177 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.728 -8.536 6.035 1.00 0.00 H new ATOM 0 HG2 GLU A 15 18.852 -7.224 8.198 1.00 0.00 H new ATOM 0 HG3 GLU A 15 18.422 -5.772 7.316 1.00 0.00 H new ATOM 258 N ASN A 16 22.078 -8.764 5.329 1.00 0.00 N ATOM 259 CA ASN A 16 22.710 -9.759 4.470 1.00 0.00 C ATOM 260 C ASN A 16 23.174 -9.131 3.161 1.00 0.00 C ATOM 261 O ASN A 16 22.794 -9.581 2.081 1.00 0.00 O ATOM 262 CB ASN A 16 21.724 -10.886 4.154 1.00 0.00 C ATOM 263 CG ASN A 16 21.094 -11.406 5.442 1.00 0.00 C ATOM 264 OD1 ASN A 16 19.878 -11.575 5.514 1.00 0.00 O ATOM 265 ND2 ASN A 16 21.855 -11.675 6.468 1.00 0.00 N ATOM 0 H ASN A 16 22.508 -8.667 6.249 1.00 0.00 H new ATOM 0 HA ASN A 16 23.573 -10.159 5.002 1.00 0.00 H new ATOM 0 HB2 ASN A 16 20.948 -10.523 3.481 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.239 -11.697 3.638 1.00 0.00 H new ATOM 0 HD21 ASN A 16 21.441 -12.026 7.332 1.00 0.00 H new ATOM 0 HD22 ASN A 16 22.863 -11.534 6.406 1.00 0.00 H new ATOM 272 N GLU A 17 23.945 -8.053 3.262 1.00 0.00 N ATOM 273 CA GLU A 17 24.423 -7.339 2.082 1.00 0.00 C ATOM 274 C GLU A 17 25.944 -7.237 2.097 1.00 0.00 C ATOM 275 O GLU A 17 26.555 -7.168 3.163 1.00 0.00 O ATOM 276 CB GLU A 17 23.796 -5.940 2.052 1.00 0.00 C ATOM 277 CG GLU A 17 22.299 -5.984 1.719 1.00 0.00 C ATOM 278 CD GLU A 17 21.935 -4.947 0.661 1.00 0.00 C ATOM 279 OE1 GLU A 17 22.595 -3.922 0.614 1.00 0.00 O ATOM 280 OE2 GLU A 17 21.024 -5.204 -0.109 1.00 0.00 O ATOM 0 H GLU A 17 24.253 -7.654 4.149 1.00 0.00 H new ATOM 0 HA GLU A 17 24.130 -7.888 1.187 1.00 0.00 H new ATOM 0 HB2 GLU A 17 23.937 -5.459 3.020 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.313 -5.327 1.313 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.033 -6.979 1.362 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.718 -5.803 2.623 1.00 0.00 H new ATOM 287 N LYS A 18 26.558 -7.413 0.930 1.00 0.00 N ATOM 288 CA LYS A 18 28.014 -7.407 0.824 1.00 0.00 C ATOM 289 C LYS A 18 28.513 -5.973 0.642 1.00 0.00 C ATOM 290 O LYS A 18 28.103 -5.324 -0.320 1.00 0.00 O ATOM 291 CB LYS A 18 28.436 -8.278 -0.366 1.00 0.00 C ATOM 292 CG LYS A 18 28.772 -9.706 0.077 1.00 0.00 C ATOM 293 CD LYS A 18 27.578 -10.339 0.795 1.00 0.00 C ATOM 294 CE LYS A 18 27.729 -11.862 0.803 1.00 0.00 C ATOM 295 NZ LYS A 18 26.736 -12.462 1.738 1.00 0.00 N ATOM 0 H LYS A 18 26.071 -7.561 0.046 1.00 0.00 H new ATOM 0 HA LYS A 18 28.453 -7.813 1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.633 -8.304 -1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.303 -7.834 -0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 18 29.043 -10.308 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 18 29.637 -9.693 0.740 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.516 -9.965 1.817 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.651 -10.058 0.296 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.581 -12.257 -0.202 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.740 -12.135 1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 26.842 -13.497 1.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 26.897 -12.095 2.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 25.774 -12.213 1.430 1.00 0.00 H new ATOM 309 N PRO A 19 29.530 -5.546 1.346 1.00 0.00 N ATOM 310 CA PRO A 19 30.148 -4.216 1.079 1.00 0.00 C ATOM 311 C PRO A 19 30.656 -4.110 -0.355 1.00 0.00 C ATOM 312 O PRO A 19 31.599 -4.813 -0.717 1.00 0.00 O ATOM 313 CB PRO A 19 31.295 -4.093 2.091 1.00 0.00 C ATOM 314 CG PRO A 19 31.093 -5.165 3.116 1.00 0.00 C ATOM 315 CD PRO A 19 30.095 -6.179 2.551 1.00 0.00 C ATOM 0 HA PRO A 19 29.424 -3.409 1.190 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.259 -4.209 1.596 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.293 -3.108 2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 19 32.040 -5.652 3.350 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.717 -4.737 4.045 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.588 -7.120 2.306 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.315 -6.408 3.277 1.00 0.00 H new ATOM 323 N ILE A 20 30.272 -3.033 -1.038 1.00 0.00 N ATOM 324 CA ILE A 20 30.828 -2.761 -2.362 1.00 0.00 C ATOM 325 C ILE A 20 30.969 -1.264 -2.630 1.00 0.00 C ATOM 326 O ILE A 20 30.665 -0.436 -1.772 1.00 0.00 O ATOM 327 CB ILE A 20 29.997 -3.506 -3.423 1.00 0.00 C ATOM 328 CG1 ILE A 20 30.897 -3.970 -4.572 1.00 0.00 C ATOM 329 CG2 ILE A 20 28.837 -2.704 -4.039 1.00 0.00 C ATOM 330 CD1 ILE A 20 30.213 -5.093 -5.354 1.00 0.00 C ATOM 0 H ILE A 20 29.593 -2.348 -0.706 1.00 0.00 H new ATOM 0 HA ILE A 20 31.848 -3.143 -2.413 1.00 0.00 H new ATOM 0 HB ILE A 20 29.554 -4.338 -2.876 1.00 0.00 H new ATOM 0 HG12 ILE A 20 31.113 -3.133 -5.236 1.00 0.00 H new ATOM 0 HG13 ILE A 20 31.852 -4.319 -4.178 1.00 0.00 H new ATOM 0 HG21 ILE A 20 28.318 -3.320 -4.773 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.140 -2.410 -3.254 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.230 -1.812 -4.527 1.00 0.00 H new ATOM 0 HD11 ILE A 20 30.861 -5.416 -6.169 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.020 -5.934 -4.689 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.270 -4.730 -5.763 1.00 0.00 H new ATOM 342 N GLY A 21 31.415 -0.941 -3.841 1.00 0.00 N ATOM 343 CA GLY A 21 31.547 0.439 -4.297 1.00 0.00 C ATOM 344 C GLY A 21 31.910 1.391 -3.162 1.00 0.00 C ATOM 345 O GLY A 21 32.459 0.971 -2.144 1.00 0.00 O ATOM 0 H GLY A 21 31.696 -1.632 -4.536 1.00 0.00 H new ATOM 0 HA2 GLY A 21 32.312 0.492 -5.071 1.00 0.00 H new ATOM 0 HA3 GLY A 21 30.610 0.760 -4.752 1.00 0.00 H new ATOM 349 N TYR A 22 31.815 2.690 -3.434 1.00 0.00 N ATOM 350 CA TYR A 22 32.238 3.707 -2.476 1.00 0.00 C ATOM 351 C TYR A 22 31.192 4.817 -2.393 1.00 0.00 C ATOM 352 O TYR A 22 30.322 4.922 -3.256 1.00 0.00 O ATOM 353 CB TYR A 22 33.594 4.280 -2.906 1.00 0.00 C ATOM 354 CG TYR A 22 34.403 4.710 -1.703 1.00 0.00 C ATOM 355 CD1 TYR A 22 35.267 3.794 -1.089 1.00 0.00 C ATOM 356 CD2 TYR A 22 34.201 5.971 -1.130 1.00 0.00 C ATOM 357 CE1 TYR A 22 36.004 4.176 0.039 1.00 0.00 C ATOM 358 CE2 TYR A 22 34.928 6.348 0.005 1.00 0.00 C ATOM 359 CZ TYR A 22 35.826 5.449 0.594 1.00 0.00 C ATOM 360 OH TYR A 22 36.543 5.820 1.712 1.00 0.00 O ATOM 0 H TYR A 22 31.449 3.063 -4.310 1.00 0.00 H new ATOM 0 HA TYR A 22 32.339 3.255 -1.489 1.00 0.00 H new ATOM 0 HB2 TYR A 22 34.147 3.531 -3.472 1.00 0.00 H new ATOM 0 HB3 TYR A 22 33.440 5.131 -3.569 1.00 0.00 H new ATOM 0 HD1 TYR A 22 35.365 2.794 -1.485 1.00 0.00 H new ATOM 0 HD2 TYR A 22 33.484 6.653 -1.564 1.00 0.00 H new ATOM 0 HE1 TYR A 22 36.710 3.488 0.481 1.00 0.00 H new ATOM 0 HE2 TYR A 22 34.796 7.333 0.427 1.00 0.00 H new ATOM 0 HH TYR A 22 36.301 6.735 1.967 1.00 0.00 H new ATOM 370 N CYS A 23 31.190 5.537 -1.275 1.00 0.00 N ATOM 371 CA CYS A 23 30.143 6.511 -0.987 1.00 0.00 C ATOM 372 C CYS A 23 30.692 7.543 0.000 1.00 0.00 C ATOM 373 O CYS A 23 31.907 7.641 0.172 1.00 0.00 O ATOM 374 CB CYS A 23 28.897 5.796 -0.446 1.00 0.00 C ATOM 375 SG CYS A 23 27.437 6.136 -1.464 1.00 0.00 S ATOM 0 H CYS A 23 31.905 5.463 -0.551 1.00 0.00 H new ATOM 0 HA CYS A 23 29.842 7.032 -1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.078 4.722 -0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.709 6.116 0.579 1.00 0.00 H new ATOM 380 N ARG A 24 29.836 8.460 0.443 1.00 0.00 N ATOM 381 CA ARG A 24 30.289 9.630 1.189 1.00 0.00 C ATOM 382 C ARG A 24 30.624 9.240 2.626 1.00 0.00 C ATOM 383 O ARG A 24 30.563 8.053 2.944 1.00 0.00 O ATOM 384 CB ARG A 24 29.185 10.696 1.190 1.00 0.00 C ATOM 385 CG ARG A 24 29.352 11.661 0.014 1.00 0.00 C ATOM 386 CD ARG A 24 29.401 10.890 -1.308 1.00 0.00 C ATOM 387 NE ARG A 24 28.988 11.768 -2.399 1.00 0.00 N ATOM 388 CZ ARG A 24 29.753 11.979 -3.465 1.00 0.00 C ATOM 389 NH1 ARG A 24 31.050 12.048 -3.336 1.00 0.00 N ATOM 390 NH2 ARG A 24 29.202 12.199 -4.628 1.00 0.00 N ATOM 0 H ARG A 24 28.827 8.416 0.299 1.00 0.00 H new ATOM 0 HA ARG A 24 31.184 10.030 0.713 1.00 0.00 H new ATOM 0 HB2 ARG A 24 28.209 10.214 1.133 1.00 0.00 H new ATOM 0 HB3 ARG A 24 29.212 11.252 2.127 1.00 0.00 H new ATOM 0 HG2 ARG A 24 28.525 12.371 -0.002 1.00 0.00 H new ATOM 0 HG3 ARG A 24 30.267 12.240 0.138 1.00 0.00 H new ATOM 0 HD2 ARG A 24 30.410 10.519 -1.488 1.00 0.00 H new ATOM 0 HD3 ARG A 24 28.746 10.020 -1.259 1.00 0.00 H new ATOM 0 HE ARG A 24 28.083 12.235 -2.341 1.00 0.00 H new ATOM 0 HH11 ARG A 24 31.477 11.940 -2.416 1.00 0.00 H new ATOM 0 HH12 ARG A 24 31.636 12.210 -4.155 1.00 0.00 H new ATOM 0 HH21 ARG A 24 28.186 12.209 -4.717 1.00 0.00 H new ATOM 0 HH22 ARG A 24 29.788 12.361 -5.447 1.00 0.00 H new ATOM 404 N ASN A 25 31.396 10.115 3.268 1.00 0.00 N ATOM 405 CA ASN A 25 31.732 9.992 4.685 1.00 0.00 C ATOM 406 C ASN A 25 31.817 8.531 5.118 1.00 0.00 C ATOM 407 O ASN A 25 31.384 8.175 6.214 1.00 0.00 O ATOM 408 CB ASN A 25 30.706 10.753 5.533 1.00 0.00 C ATOM 409 CG ASN A 25 31.061 12.234 5.617 1.00 0.00 C ATOM 410 OD1 ASN A 25 31.954 12.614 6.374 1.00 0.00 O ATOM 411 ND2 ASN A 25 30.323 13.108 4.989 1.00 0.00 N ATOM 0 H ASN A 25 31.808 10.933 2.818 1.00 0.00 H new ATOM 0 HA ASN A 25 32.717 10.432 4.840 1.00 0.00 H new ATOM 0 HB2 ASN A 25 29.712 10.637 5.100 1.00 0.00 H new ATOM 0 HB3 ASN A 25 30.669 10.326 6.535 1.00 0.00 H new ATOM 0 HD21 ASN A 25 30.486 14.106 5.126 1.00 0.00 H new ATOM 0 HD22 ASN A 25 29.583 12.794 4.362 1.00 0.00 H new ATOM 418 N GLY A 26 32.649 7.774 4.411 1.00 0.00 N ATOM 419 CA GLY A 26 32.990 6.422 4.838 1.00 0.00 C ATOM 420 C GLY A 26 32.027 5.404 4.238 1.00 0.00 C ATOM 421 O GLY A 26 32.352 4.221 4.130 1.00 0.00 O ATOM 0 H GLY A 26 33.098 8.071 3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 26 34.010 6.187 4.534 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.959 6.361 5.926 1.00 0.00 H new ATOM 425 N LYS A 27 30.805 5.840 3.954 1.00 0.00 N ATOM 426 CA LYS A 27 29.761 4.897 3.575 1.00 0.00 C ATOM 427 C LYS A 27 30.023 4.374 2.166 1.00 0.00 C ATOM 428 O LYS A 27 30.651 5.058 1.360 1.00 0.00 O ATOM 429 CB LYS A 27 28.382 5.562 3.661 1.00 0.00 C ATOM 430 CG LYS A 27 28.378 6.635 4.752 1.00 0.00 C ATOM 431 CD LYS A 27 26.942 6.908 5.205 1.00 0.00 C ATOM 432 CE LYS A 27 26.967 7.929 6.341 1.00 0.00 C ATOM 433 NZ LYS A 27 25.573 8.191 6.798 1.00 0.00 N ATOM 0 H LYS A 27 30.517 6.818 3.978 1.00 0.00 H new ATOM 0 HA LYS A 27 29.774 4.055 4.268 1.00 0.00 H new ATOM 0 HB2 LYS A 27 28.126 6.009 2.701 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.621 4.812 3.876 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.980 6.307 5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.831 7.552 4.375 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.349 7.286 4.372 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.470 5.984 5.539 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.569 7.554 7.169 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.431 8.855 6.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.526 9.127 7.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.930 8.167 5.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.290 7.462 7.484 1.00 0.00 H new ATOM 447 N LYS A 28 29.853 3.065 2.002 1.00 0.00 N ATOM 448 CA LYS A 28 30.179 2.383 0.754 1.00 0.00 C ATOM 449 C LYS A 28 28.891 1.845 0.146 1.00 0.00 C ATOM 450 O LYS A 28 27.954 1.553 0.890 1.00 0.00 O ATOM 451 CB LYS A 28 31.160 1.233 0.997 1.00 0.00 C ATOM 452 CG LYS A 28 32.200 1.673 2.029 1.00 0.00 C ATOM 453 CD LYS A 28 33.221 0.553 2.236 1.00 0.00 C ATOM 454 CE LYS A 28 34.203 0.964 3.335 1.00 0.00 C ATOM 455 NZ LYS A 28 35.222 -0.106 3.519 1.00 0.00 N ATOM 0 H LYS A 28 29.487 2.449 2.728 1.00 0.00 H new ATOM 0 HA LYS A 28 30.654 3.089 0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.626 0.352 1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.650 0.953 0.065 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.702 2.579 1.691 1.00 0.00 H new ATOM 0 HG3 LYS A 28 31.711 1.913 2.973 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.714 -0.371 2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.757 0.357 1.307 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.690 1.902 3.069 1.00 0.00 H new ATOM 0 HE3 LYS A 28 33.668 1.136 4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 35.889 0.174 4.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 34.750 -0.992 3.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 35.740 -0.249 2.629 1.00 0.00 H new ATOM 469 N CYS A 29 28.964 1.358 -1.087 1.00 0.00 N ATOM 470 CA CYS A 29 27.774 0.767 -1.686 1.00 0.00 C ATOM 471 C CYS A 29 27.779 -0.716 -1.366 1.00 0.00 C ATOM 472 O CYS A 29 28.633 -1.460 -1.829 1.00 0.00 O ATOM 473 CB CYS A 29 27.804 0.886 -3.209 1.00 0.00 C ATOM 474 SG CYS A 29 27.124 2.498 -3.656 1.00 0.00 S ATOM 0 H CYS A 29 29.799 1.358 -1.672 1.00 0.00 H new ATOM 0 HA CYS A 29 26.897 1.283 -1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.824 0.787 -3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 29 27.221 0.086 -3.665 1.00 0.00 H new ATOM 0 HG CYS A 29 26.779 3.137 -2.578 1.00 0.00 H new ATOM 479 N CYS A 30 26.898 -1.147 -0.482 1.00 0.00 N ATOM 480 CA CYS A 30 26.814 -2.581 -0.268 1.00 0.00 C ATOM 481 C CYS A 30 25.892 -3.195 -1.312 1.00 0.00 C ATOM 482 O CYS A 30 24.672 -3.071 -1.219 1.00 0.00 O ATOM 483 CB CYS A 30 26.276 -2.833 1.139 1.00 0.00 C ATOM 484 SG CYS A 30 27.447 -2.208 2.373 1.00 0.00 S ATOM 0 H CYS A 30 26.266 -0.567 0.070 1.00 0.00 H new ATOM 0 HA CYS A 30 27.798 -3.039 -0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.310 -2.342 1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.113 -3.900 1.289 1.00 0.00 H new ATOM 489 N VAL A 31 26.466 -4.077 -2.125 1.00 0.00 N ATOM 490 CA VAL A 31 25.685 -4.805 -3.117 1.00 0.00 C ATOM 491 C VAL A 31 25.144 -6.059 -2.443 1.00 0.00 C ATOM 492 O VAL A 31 25.900 -6.936 -2.022 1.00 0.00 O ATOM 493 CB VAL A 31 26.553 -5.148 -4.339 1.00 0.00 C ATOM 494 CG1 VAL A 31 26.250 -6.542 -4.901 1.00 0.00 C ATOM 495 CG2 VAL A 31 26.303 -4.137 -5.462 1.00 0.00 C ATOM 0 H VAL A 31 27.461 -4.303 -2.116 1.00 0.00 H new ATOM 0 HA VAL A 31 24.857 -4.197 -3.482 1.00 0.00 H new ATOM 0 HB VAL A 31 27.588 -5.119 -3.998 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.890 -6.734 -5.762 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.439 -7.293 -4.134 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.205 -6.592 -5.207 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.922 -4.389 -6.323 1.00 0.00 H new ATOM 0 HG22 VAL A 31 25.252 -4.166 -5.750 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.556 -3.136 -5.113 1.00 0.00 H new ATOM 505 N ASN A 32 23.820 -6.143 -2.427 1.00 0.00 N ATOM 506 CA ASN A 32 23.130 -7.195 -1.693 1.00 0.00 C ATOM 507 C ASN A 32 23.844 -8.533 -1.851 1.00 0.00 C ATOM 508 O ASN A 32 23.702 -9.119 -2.911 1.00 0.00 O ATOM 509 CB ASN A 32 21.699 -7.305 -2.220 1.00 0.00 C ATOM 510 CG ASN A 32 20.873 -8.189 -1.293 1.00 0.00 C ATOM 511 OD1 ASN A 32 20.870 -9.411 -1.445 1.00 0.00 O ATOM 512 ND2 ASN A 32 20.231 -7.651 -0.292 1.00 0.00 N ATOM 513 OXT ASN A 32 24.727 -8.795 -1.051 1.00 0.00 O ATOM 0 H ASN A 32 23.202 -5.494 -2.915 1.00 0.00 H new ATOM 0 HA ASN A 32 23.123 -6.942 -0.633 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.250 -6.314 -2.288 1.00 0.00 H new ATOM 0 HB3 ASN A 32 21.704 -7.723 -3.227 1.00 0.00 H new ATOM 0 HD21 ASN A 32 19.725 -8.243 0.367 1.00 0.00 H new ATOM 0 HD22 ASN A 32 20.235 -6.639 -0.168 1.00 0.00 H new