USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) 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= -0.0641 X(o=-0.064,f=-0.064) 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= -0.14 K(o=-0.14,f=-2.1!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.23) USER MOD Single : A 29 CYS SG : rot 11:sc= 0.0675! USER MOD Single : A 32 ASN : amide:sc= -0.52 K(o=-0.52,f=-2) USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 21.067 -2.456 -4.051 1.00 0.00 N ATOM 103 CA GLY A 7 21.778 -2.264 -2.794 1.00 0.00 C ATOM 104 C GLY A 7 21.583 -0.843 -2.276 1.00 0.00 C ATOM 105 O GLY A 7 20.876 -0.048 -2.894 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.418 -2.979 -2.054 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.840 -2.462 -2.937 1.00 0.00 H new ATOM 109 N ARG A 8 22.238 -0.508 -1.167 1.00 0.00 N ATOM 110 CA ARG A 8 22.128 0.828 -0.588 1.00 0.00 C ATOM 111 C ARG A 8 23.502 1.371 -0.203 1.00 0.00 C ATOM 112 O ARG A 8 24.477 0.619 -0.184 1.00 0.00 O ATOM 113 CB ARG A 8 21.214 0.796 0.640 1.00 0.00 C ATOM 114 CG ARG A 8 21.734 -0.203 1.682 1.00 0.00 C ATOM 115 CD ARG A 8 21.120 0.084 3.057 1.00 0.00 C ATOM 116 NE ARG A 8 21.977 -0.454 4.107 1.00 0.00 N ATOM 117 CZ ARG A 8 21.572 -0.496 5.372 1.00 0.00 C ATOM 118 NH1 ARG A 8 22.448 -0.471 6.338 1.00 0.00 N ATOM 119 NH2 ARG A 8 20.298 -0.569 5.649 1.00 0.00 N ATOM 0 H ARG A 8 22.849 -1.142 -0.652 1.00 0.00 H new ATOM 0 HA ARG A 8 21.696 1.490 -1.339 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.156 1.791 1.081 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.203 0.521 0.339 1.00 0.00 H new ATOM 0 HG2 ARG A 8 21.489 -1.219 1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.821 -0.141 1.743 1.00 0.00 H new ATOM 0 HD2 ARG A 8 20.996 1.158 3.192 1.00 0.00 H new ATOM 0 HD3 ARG A 8 20.128 -0.362 3.122 1.00 0.00 H new ATOM 0 HE ARG A 8 22.904 -0.804 3.866 1.00 0.00 H new ATOM 0 HH11 ARG A 8 23.444 -0.419 6.122 1.00 0.00 H new ATOM 0 HH12 ARG A 8 22.137 -0.503 7.309 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.613 -0.594 4.894 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.988 -0.601 6.620 1.00 0.00 H new ATOM 133 N CYS A 9 23.541 2.609 0.287 1.00 0.00 N ATOM 134 CA CYS A 9 24.766 3.184 0.839 1.00 0.00 C ATOM 135 C CYS A 9 24.651 3.253 2.361 1.00 0.00 C ATOM 136 O CYS A 9 23.806 3.979 2.882 1.00 0.00 O ATOM 137 CB CYS A 9 25.003 4.588 0.262 1.00 0.00 C ATOM 138 SG CYS A 9 26.023 4.499 -1.233 1.00 0.00 S ATOM 0 H CYS A 9 22.736 3.234 0.313 1.00 0.00 H new ATOM 0 HA CYS A 9 25.613 2.553 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.047 5.058 0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.493 5.215 1.007 1.00 0.00 H new ATOM 143 N ARG A 10 25.634 2.673 3.045 1.00 0.00 N ATOM 144 CA ARG A 10 25.727 2.749 4.501 1.00 0.00 C ATOM 145 C ARG A 10 27.144 2.377 4.936 1.00 0.00 C ATOM 146 O ARG A 10 27.799 1.565 4.280 1.00 0.00 O ATOM 147 CB ARG A 10 24.691 1.812 5.138 1.00 0.00 C ATOM 148 CG ARG A 10 23.498 2.594 5.704 1.00 0.00 C ATOM 149 CD ARG A 10 23.822 3.153 7.093 1.00 0.00 C ATOM 150 NE ARG A 10 23.372 2.219 8.118 1.00 0.00 N ATOM 151 CZ ARG A 10 22.082 2.111 8.420 1.00 0.00 C ATOM 152 NH1 ARG A 10 21.183 2.628 7.629 1.00 0.00 N ATOM 153 NH2 ARG A 10 21.717 1.523 9.527 1.00 0.00 N ATOM 0 H ARG A 10 26.386 2.139 2.608 1.00 0.00 H new ATOM 0 HA ARG A 10 25.515 3.765 4.834 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.339 1.098 4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 10 25.161 1.236 5.935 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.240 3.411 5.030 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.626 1.943 5.764 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.895 3.321 7.186 1.00 0.00 H new ATOM 0 HD3 ARG A 10 23.335 4.119 7.229 1.00 0.00 H new ATOM 0 HE ARG A 10 24.055 1.642 8.609 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.470 3.115 6.780 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.193 2.546 7.860 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.422 1.146 10.161 1.00 0.00 H new ATOM 0 HH22 ARG A 10 20.727 1.440 9.758 1.00 0.00 H new ATOM 167 N LYS A 11 27.547 2.824 6.123 1.00 0.00 N ATOM 168 CA LYS A 11 28.837 2.428 6.680 1.00 0.00 C ATOM 169 C LYS A 11 28.903 0.911 6.816 1.00 0.00 C ATOM 170 O LYS A 11 29.979 0.316 6.841 1.00 0.00 O ATOM 171 CB LYS A 11 29.049 3.069 8.054 1.00 0.00 C ATOM 172 CG LYS A 11 28.903 4.587 7.936 1.00 0.00 C ATOM 173 CD LYS A 11 29.498 5.275 9.165 1.00 0.00 C ATOM 174 CE LYS A 11 28.879 4.704 10.442 1.00 0.00 C ATOM 175 NZ LYS A 11 29.220 5.592 11.589 1.00 0.00 N ATOM 0 H LYS A 11 27.004 3.455 6.713 1.00 0.00 H new ATOM 0 HA LYS A 11 29.621 2.769 6.004 1.00 0.00 H new ATOM 0 HB2 LYS A 11 28.323 2.677 8.766 1.00 0.00 H new ATOM 0 HB3 LYS A 11 30.038 2.817 8.436 1.00 0.00 H new ATOM 0 HG2 LYS A 11 29.406 4.938 7.035 1.00 0.00 H new ATOM 0 HG3 LYS A 11 27.850 4.851 7.837 1.00 0.00 H new ATOM 0 HD2 LYS A 11 30.579 5.134 9.182 1.00 0.00 H new ATOM 0 HD3 LYS A 11 29.317 6.349 9.113 1.00 0.00 H new ATOM 0 HE2 LYS A 11 27.797 4.628 10.334 1.00 0.00 H new ATOM 0 HE3 LYS A 11 29.253 3.696 10.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 28.802 5.209 12.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 30.253 5.642 11.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 28.843 6.545 11.414 1.00 0.00 H new ATOM 189 N LYS A 12 27.724 0.303 6.886 1.00 0.00 N ATOM 190 CA LYS A 12 27.589 -1.144 6.990 1.00 0.00 C ATOM 191 C LYS A 12 26.665 -1.633 5.880 1.00 0.00 C ATOM 192 O LYS A 12 26.227 -0.838 5.048 1.00 0.00 O ATOM 193 CB LYS A 12 27.009 -1.500 8.361 1.00 0.00 C ATOM 194 CG LYS A 12 25.949 -0.465 8.746 1.00 0.00 C ATOM 195 CD LYS A 12 25.283 -0.867 10.064 1.00 0.00 C ATOM 196 CE LYS A 12 26.291 -0.796 11.214 1.00 0.00 C ATOM 197 NZ LYS A 12 25.556 -0.666 12.504 1.00 0.00 N ATOM 0 H LYS A 12 26.834 0.801 6.872 1.00 0.00 H new ATOM 0 HA LYS A 12 28.562 -1.624 6.885 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.568 -2.496 8.334 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.801 -1.522 9.109 1.00 0.00 H new ATOM 0 HG2 LYS A 12 26.408 0.519 8.846 1.00 0.00 H new ATOM 0 HG3 LYS A 12 25.200 -0.389 7.958 1.00 0.00 H new ATOM 0 HD2 LYS A 12 24.440 -0.207 10.269 1.00 0.00 H new ATOM 0 HD3 LYS A 12 24.884 -1.878 9.984 1.00 0.00 H new ATOM 0 HE2 LYS A 12 26.912 -1.692 11.225 1.00 0.00 H new ATOM 0 HE3 LYS A 12 26.959 0.054 11.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 26.237 -0.617 13.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 24.981 0.201 12.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 24.936 -1.491 12.635 1.00 0.00 H new ATOM 211 N CYS A 13 26.552 -2.950 5.739 1.00 0.00 N ATOM 212 CA CYS A 13 25.788 -3.531 4.640 1.00 0.00 C ATOM 213 C CYS A 13 24.472 -4.119 5.131 1.00 0.00 C ATOM 214 O CYS A 13 24.430 -4.869 6.107 1.00 0.00 O ATOM 215 CB CYS A 13 26.617 -4.612 3.943 1.00 0.00 C ATOM 216 SG CYS A 13 28.163 -3.871 3.365 1.00 0.00 S ATOM 0 H CYS A 13 26.977 -3.632 6.368 1.00 0.00 H new ATOM 0 HA CYS A 13 25.558 -2.736 3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.824 -5.432 4.631 1.00 0.00 H new ATOM 0 HB3 CYS A 13 26.062 -5.032 3.104 1.00 0.00 H new ATOM 221 N LYS A 14 23.395 -3.651 4.509 1.00 0.00 N ATOM 222 CA LYS A 14 22.048 -4.054 4.889 1.00 0.00 C ATOM 223 C LYS A 14 21.987 -5.558 5.136 1.00 0.00 C ATOM 224 O LYS A 14 22.962 -6.274 4.917 1.00 0.00 O ATOM 225 CB LYS A 14 21.067 -3.617 3.798 1.00 0.00 C ATOM 226 CG LYS A 14 19.725 -4.339 3.944 1.00 0.00 C ATOM 227 CD LYS A 14 18.698 -3.693 3.013 1.00 0.00 C ATOM 228 CE LYS A 14 17.334 -4.349 3.241 1.00 0.00 C ATOM 229 NZ LYS A 14 16.296 -3.610 2.471 1.00 0.00 N ATOM 0 H LYS A 14 23.431 -2.988 3.735 1.00 0.00 H new ATOM 0 HA LYS A 14 21.767 -3.566 5.823 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.912 -2.540 3.854 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.492 -3.827 2.817 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.839 -5.395 3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.381 -4.285 4.977 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.637 -2.622 3.206 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.004 -3.813 1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.362 -5.392 2.926 1.00 0.00 H new ATOM 0 HE3 LYS A 14 17.088 -4.343 4.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.368 -4.054 2.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.264 -2.621 2.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.530 -3.638 1.458 1.00 0.00 H new ATOM 243 N GLU A 15 20.891 -5.998 5.744 1.00 0.00 N ATOM 244 CA GLU A 15 20.707 -7.407 6.070 1.00 0.00 C ATOM 245 C GLU A 15 21.346 -8.319 5.028 1.00 0.00 C ATOM 246 O GLU A 15 20.931 -8.345 3.869 1.00 0.00 O ATOM 247 CB GLU A 15 19.210 -7.709 6.154 1.00 0.00 C ATOM 248 CG GLU A 15 18.591 -6.864 7.270 1.00 0.00 C ATOM 249 CD GLU A 15 17.092 -7.129 7.357 1.00 0.00 C ATOM 250 OE1 GLU A 15 16.674 -8.156 6.848 1.00 0.00 O ATOM 251 OE2 GLU A 15 16.375 -6.191 7.662 1.00 0.00 O ATOM 0 H GLU A 15 20.115 -5.397 6.022 1.00 0.00 H new ATOM 0 HA GLU A 15 21.194 -7.599 7.026 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.727 -7.487 5.202 1.00 0.00 H new ATOM 0 HB3 GLU A 15 19.051 -8.769 6.352 1.00 0.00 H new ATOM 0 HG2 GLU A 15 19.066 -7.101 8.222 1.00 0.00 H new ATOM 0 HG3 GLU A 15 18.771 -5.806 7.078 1.00 0.00 H new ATOM 258 N ASN A 16 22.448 -8.951 5.420 1.00 0.00 N ATOM 259 CA ASN A 16 23.110 -9.931 4.567 1.00 0.00 C ATOM 260 C ASN A 16 23.523 -9.306 3.240 1.00 0.00 C ATOM 261 O ASN A 16 23.156 -9.804 2.174 1.00 0.00 O ATOM 262 CB ASN A 16 22.175 -11.113 4.300 1.00 0.00 C ATOM 263 CG ASN A 16 21.474 -11.528 5.588 1.00 0.00 C ATOM 264 OD1 ASN A 16 20.250 -11.663 5.615 1.00 0.00 O ATOM 265 ND2 ASN A 16 22.178 -11.718 6.671 1.00 0.00 N ATOM 0 H ASN A 16 22.901 -8.802 6.322 1.00 0.00 H new ATOM 0 HA ASN A 16 24.003 -10.280 5.085 1.00 0.00 H new ATOM 0 HB2 ASN A 16 21.436 -10.839 3.547 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.743 -11.953 3.899 1.00 0.00 H new ATOM 0 HD21 ASN A 16 21.714 -11.979 7.541 1.00 0.00 H new ATOM 0 HD22 ASN A 16 23.192 -11.606 6.647 1.00 0.00 H new ATOM 272 N GLU A 17 24.264 -8.203 3.305 1.00 0.00 N ATOM 273 CA GLU A 17 24.688 -7.495 2.101 1.00 0.00 C ATOM 274 C GLU A 17 26.203 -7.321 2.068 1.00 0.00 C ATOM 275 O GLU A 17 26.852 -7.254 3.112 1.00 0.00 O ATOM 276 CB GLU A 17 23.996 -6.127 2.046 1.00 0.00 C ATOM 277 CG GLU A 17 22.498 -6.266 1.735 1.00 0.00 C ATOM 278 CD GLU A 17 22.047 -5.288 0.651 1.00 0.00 C ATOM 279 OE1 GLU A 17 22.824 -5.020 -0.250 1.00 0.00 O ATOM 280 OE2 GLU A 17 20.932 -4.804 0.751 1.00 0.00 O ATOM 0 H GLU A 17 24.583 -7.781 4.177 1.00 0.00 H new ATOM 0 HA GLU A 17 24.403 -8.086 1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.125 -5.614 2.999 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.471 -5.508 1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.287 -7.286 1.414 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.921 -6.092 2.643 1.00 0.00 H new ATOM 287 N LYS A 18 26.772 -7.380 0.866 1.00 0.00 N ATOM 288 CA LYS A 18 28.222 -7.336 0.697 1.00 0.00 C ATOM 289 C LYS A 18 28.674 -5.895 0.457 1.00 0.00 C ATOM 290 O LYS A 18 28.143 -5.245 -0.442 1.00 0.00 O ATOM 291 CB LYS A 18 28.616 -8.241 -0.480 1.00 0.00 C ATOM 292 CG LYS A 18 29.112 -9.607 0.008 1.00 0.00 C ATOM 293 CD LYS A 18 27.978 -10.385 0.688 1.00 0.00 C ATOM 294 CE LYS A 18 27.164 -11.176 -0.341 1.00 0.00 C ATOM 295 NZ LYS A 18 27.765 -12.531 -0.500 1.00 0.00 N ATOM 0 H LYS A 18 26.250 -7.459 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 18 28.715 -7.697 1.600 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.759 -8.378 -1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.396 -7.757 -1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 18 29.499 -10.181 -0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 18 29.937 -9.471 0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.393 -11.066 1.431 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.325 -9.693 1.220 1.00 0.00 H new ATOM 0 HE2 LYS A 18 26.127 -11.260 -0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.157 -10.653 -1.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.217 -13.074 -1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.748 -12.439 -0.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 27.750 -13.027 0.414 1.00 0.00 H new ATOM 309 N PRO A 19 29.729 -5.435 1.083 1.00 0.00 N ATOM 310 CA PRO A 19 30.250 -4.066 0.806 1.00 0.00 C ATOM 311 C PRO A 19 30.631 -3.901 -0.661 1.00 0.00 C ATOM 312 O PRO A 19 31.563 -4.560 -1.123 1.00 0.00 O ATOM 313 CB PRO A 19 31.467 -3.903 1.726 1.00 0.00 C ATOM 314 CG PRO A 19 31.410 -5.005 2.736 1.00 0.00 C ATOM 315 CD PRO A 19 30.372 -6.030 2.268 1.00 0.00 C ATOM 0 HA PRO A 19 29.497 -3.302 0.998 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.392 -3.955 1.152 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.450 -2.930 2.217 1.00 0.00 H new ATOM 0 HG2 PRO A 19 32.388 -5.475 2.841 1.00 0.00 H new ATOM 0 HG3 PRO A 19 31.139 -4.610 3.715 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.845 -6.981 2.021 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.640 -6.231 3.051 1.00 0.00 H new ATOM 323 N ILE A 20 30.160 -2.818 -1.276 1.00 0.00 N ATOM 324 CA ILE A 20 30.620 -2.470 -2.618 1.00 0.00 C ATOM 325 C ILE A 20 30.657 -0.960 -2.845 1.00 0.00 C ATOM 326 O ILE A 20 30.379 -0.179 -1.934 1.00 0.00 O ATOM 327 CB ILE A 20 29.774 -3.235 -3.654 1.00 0.00 C ATOM 328 CG1 ILE A 20 30.625 -3.587 -4.878 1.00 0.00 C ATOM 329 CG2 ILE A 20 28.523 -2.495 -4.159 1.00 0.00 C ATOM 330 CD1 ILE A 20 29.970 -4.727 -5.662 1.00 0.00 C ATOM 0 H ILE A 20 29.474 -2.178 -0.876 1.00 0.00 H new ATOM 0 HA ILE A 20 31.657 -2.784 -2.739 1.00 0.00 H new ATOM 0 HB ILE A 20 29.429 -4.118 -3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 20 30.736 -2.712 -5.518 1.00 0.00 H new ATOM 0 HG13 ILE A 20 31.626 -3.880 -4.563 1.00 0.00 H new ATOM 0 HG21 ILE A 20 27.999 -3.119 -4.883 1.00 0.00 H new ATOM 0 HG22 ILE A 20 27.863 -2.281 -3.319 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.820 -1.560 -4.634 1.00 0.00 H new ATOM 0 HD11 ILE A 20 30.582 -4.970 -6.530 1.00 0.00 H new ATOM 0 HD12 ILE A 20 29.882 -5.605 -5.022 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.978 -4.418 -5.992 1.00 0.00 H new ATOM 342 N GLY A 21 31.002 -0.568 -4.068 1.00 0.00 N ATOM 343 CA GLY A 21 31.030 0.834 -4.473 1.00 0.00 C ATOM 344 C GLY A 21 31.425 1.763 -3.328 1.00 0.00 C ATOM 345 O GLY A 21 32.057 1.334 -2.362 1.00 0.00 O ATOM 0 H GLY A 21 31.271 -1.216 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 21 31.733 0.957 -5.296 1.00 0.00 H new ATOM 0 HA3 GLY A 21 30.047 1.121 -4.847 1.00 0.00 H new ATOM 349 N TYR A 22 31.286 3.065 -3.562 1.00 0.00 N ATOM 350 CA TYR A 22 31.764 4.070 -2.618 1.00 0.00 C ATOM 351 C TYR A 22 30.732 5.184 -2.461 1.00 0.00 C ATOM 352 O TYR A 22 29.859 5.355 -3.310 1.00 0.00 O ATOM 353 CB TYR A 22 33.089 4.653 -3.122 1.00 0.00 C ATOM 354 CG TYR A 22 33.838 5.308 -1.986 1.00 0.00 C ATOM 355 CD1 TYR A 22 34.789 4.575 -1.266 1.00 0.00 C ATOM 356 CD2 TYR A 22 33.542 6.624 -1.610 1.00 0.00 C ATOM 357 CE1 TYR A 22 35.479 5.171 -0.204 1.00 0.00 C ATOM 358 CE2 TYR A 22 34.213 7.213 -0.532 1.00 0.00 C ATOM 359 CZ TYR A 22 35.188 6.490 0.165 1.00 0.00 C ATOM 360 OH TYR A 22 35.848 7.067 1.231 1.00 0.00 O ATOM 0 H TYR A 22 30.846 3.449 -4.398 1.00 0.00 H new ATOM 0 HA TYR A 22 31.919 3.601 -1.646 1.00 0.00 H new ATOM 0 HB2 TYR A 22 33.698 3.863 -3.561 1.00 0.00 H new ATOM 0 HB3 TYR A 22 32.897 5.382 -3.909 1.00 0.00 H new ATOM 0 HD1 TYR A 22 34.991 3.548 -1.531 1.00 0.00 H new ATOM 0 HD2 TYR A 22 32.795 7.185 -2.152 1.00 0.00 H new ATOM 0 HE1 TYR A 22 36.235 4.614 0.330 1.00 0.00 H new ATOM 0 HE2 TYR A 22 33.978 8.225 -0.238 1.00 0.00 H new ATOM 0 HH TYR A 22 35.530 7.986 1.354 1.00 0.00 H new ATOM 370 N CYS A 23 30.733 5.812 -1.289 1.00 0.00 N ATOM 371 CA CYS A 23 29.709 6.788 -0.924 1.00 0.00 C ATOM 372 C CYS A 23 30.315 7.768 0.083 1.00 0.00 C ATOM 373 O CYS A 23 31.534 7.809 0.250 1.00 0.00 O ATOM 374 CB CYS A 23 28.477 6.075 -0.348 1.00 0.00 C ATOM 375 SG CYS A 23 27.005 6.261 -1.388 1.00 0.00 S ATOM 0 H CYS A 23 31.439 5.661 -0.569 1.00 0.00 H new ATOM 0 HA CYS A 23 29.378 7.340 -1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.700 5.015 -0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.266 6.470 0.646 1.00 0.00 H new ATOM 380 N ARG A 24 29.492 8.678 0.595 1.00 0.00 N ATOM 381 CA ARG A 24 29.971 9.780 1.426 1.00 0.00 C ATOM 382 C ARG A 24 30.298 9.320 2.843 1.00 0.00 C ATOM 383 O ARG A 24 30.169 8.131 3.132 1.00 0.00 O ATOM 384 CB ARG A 24 28.895 10.863 1.512 1.00 0.00 C ATOM 385 CG ARG A 24 28.706 11.519 0.143 1.00 0.00 C ATOM 386 CD ARG A 24 27.544 12.510 0.224 1.00 0.00 C ATOM 387 NE ARG A 24 27.838 13.550 1.203 1.00 0.00 N ATOM 388 CZ ARG A 24 27.530 14.825 0.988 1.00 0.00 C ATOM 389 NH1 ARG A 24 28.321 15.769 1.421 1.00 0.00 N ATOM 390 NH2 ARG A 24 26.456 15.130 0.313 1.00 0.00 N ATOM 0 H ARG A 24 28.483 8.674 0.448 1.00 0.00 H new ATOM 0 HA ARG A 24 30.879 10.166 0.963 1.00 0.00 H new ATOM 0 HB2 ARG A 24 27.954 10.427 1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 24 29.181 11.614 2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.619 12.033 -0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 24 28.503 10.761 -0.613 1.00 0.00 H new ATOM 0 HD2 ARG A 24 27.370 12.959 -0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 24 26.629 11.987 0.502 1.00 0.00 H new ATOM 0 HE ARG A 24 28.293 13.291 2.078 1.00 0.00 H new ATOM 0 HH11 ARG A 24 29.175 15.528 1.924 1.00 0.00 H new ATOM 0 HH12 ARG A 24 28.085 16.748 1.256 1.00 0.00 H new ATOM 0 HH21 ARG A 24 25.854 14.390 -0.049 1.00 0.00 H new ATOM 0 HH22 ARG A 24 26.218 16.108 0.147 1.00 0.00 H new ATOM 404 N ASN A 25 31.064 10.157 3.538 1.00 0.00 N ATOM 405 CA ASN A 25 31.406 9.950 4.944 1.00 0.00 C ATOM 406 C ASN A 25 31.507 8.464 5.284 1.00 0.00 C ATOM 407 O ASN A 25 31.069 8.032 6.350 1.00 0.00 O ATOM 408 CB ASN A 25 30.368 10.631 5.842 1.00 0.00 C ATOM 409 CG ASN A 25 30.644 12.126 5.975 1.00 0.00 C ATOM 410 OD1 ASN A 25 31.739 12.587 5.653 1.00 0.00 O ATOM 411 ND2 ASN A 25 29.813 12.862 6.660 1.00 0.00 N ATOM 0 H ASN A 25 31.468 11.004 3.139 1.00 0.00 H new ATOM 0 HA ASN A 25 32.384 10.397 5.121 1.00 0.00 H new ATOM 0 HB2 ASN A 25 29.371 10.479 5.429 1.00 0.00 H new ATOM 0 HB3 ASN A 25 30.378 10.168 6.829 1.00 0.00 H new ATOM 0 HD21 ASN A 25 30.072 13.812 6.925 1.00 0.00 H new ATOM 0 HD22 ASN A 25 28.904 12.487 6.931 1.00 0.00 H new ATOM 418 N GLY A 26 32.341 7.758 4.529 1.00 0.00 N ATOM 419 CA GLY A 26 32.657 6.373 4.853 1.00 0.00 C ATOM 420 C GLY A 26 31.651 5.419 4.217 1.00 0.00 C ATOM 421 O GLY A 26 31.931 4.231 4.060 1.00 0.00 O ATOM 0 H GLY A 26 32.807 8.118 3.696 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.661 6.134 4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.656 6.240 5.935 1.00 0.00 H new ATOM 425 N LYS A 27 30.433 5.900 3.988 1.00 0.00 N ATOM 426 CA LYS A 27 29.372 5.007 3.541 1.00 0.00 C ATOM 427 C LYS A 27 29.655 4.548 2.114 1.00 0.00 C ATOM 428 O LYS A 27 30.343 5.247 1.371 1.00 0.00 O ATOM 429 CB LYS A 27 27.998 5.683 3.642 1.00 0.00 C ATOM 430 CG LYS A 27 27.980 6.713 4.778 1.00 0.00 C ATOM 431 CD LYS A 27 26.580 6.829 5.384 1.00 0.00 C ATOM 432 CE LYS A 27 26.663 7.700 6.639 1.00 0.00 C ATOM 433 NZ LYS A 27 25.328 7.740 7.300 1.00 0.00 N ATOM 0 H LYS A 27 30.161 6.877 4.101 1.00 0.00 H new ATOM 0 HA LYS A 27 29.351 4.134 4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.758 6.172 2.698 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.229 4.930 3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.692 6.422 5.550 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.299 7.684 4.400 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.891 7.269 4.663 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.193 5.841 5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.409 7.299 7.325 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.981 8.709 6.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.381 8.331 8.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.628 8.141 6.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.042 6.776 7.564 1.00 0.00 H new ATOM 447 N LYS A 28 29.495 3.244 1.905 1.00 0.00 N ATOM 448 CA LYS A 28 29.818 2.605 0.633 1.00 0.00 C ATOM 449 C LYS A 28 28.540 1.980 0.087 1.00 0.00 C ATOM 450 O LYS A 28 27.679 1.604 0.881 1.00 0.00 O ATOM 451 CB LYS A 28 30.889 1.530 0.841 1.00 0.00 C ATOM 452 CG LYS A 28 31.931 2.057 1.831 1.00 0.00 C ATOM 453 CD LYS A 28 33.052 1.031 2.014 1.00 0.00 C ATOM 454 CE LYS A 28 33.983 1.501 3.136 1.00 0.00 C ATOM 455 NZ LYS A 28 34.679 2.751 2.718 1.00 0.00 N ATOM 0 H LYS A 28 29.138 2.601 2.612 1.00 0.00 H new ATOM 0 HA LYS A 28 30.210 3.338 -0.072 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.436 0.615 1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.363 1.280 -0.108 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.345 2.998 1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 28 31.459 2.266 2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.632 0.055 2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.611 0.915 1.085 1.00 0.00 H new ATOM 0 HE2 LYS A 28 33.411 1.679 4.047 1.00 0.00 H new ATOM 0 HE3 LYS A 28 34.714 0.725 3.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 35.462 2.948 3.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 35.054 2.634 1.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 34.007 3.545 2.734 1.00 0.00 H new ATOM 469 N CYS A 29 28.567 1.517 -1.158 1.00 0.00 N ATOM 470 CA CYS A 29 27.384 0.856 -1.697 1.00 0.00 C ATOM 471 C CYS A 29 27.504 -0.631 -1.416 1.00 0.00 C ATOM 472 O CYS A 29 28.401 -1.298 -1.913 1.00 0.00 O ATOM 473 CB CYS A 29 27.290 1.030 -3.213 1.00 0.00 C ATOM 474 SG CYS A 29 26.555 2.645 -3.558 1.00 0.00 S ATOM 0 H CYS A 29 29.363 1.582 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 29 26.502 1.295 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.279 0.959 -3.665 1.00 0.00 H new ATOM 0 HB3 CYS A 29 26.683 0.236 -3.649 1.00 0.00 H new ATOM 0 HG CYS A 29 26.497 3.339 -2.460 1.00 0.00 H new ATOM 479 N CYS A 30 26.709 -1.139 -0.490 1.00 0.00 N ATOM 480 CA CYS A 30 26.746 -2.578 -0.281 1.00 0.00 C ATOM 481 C CYS A 30 25.809 -3.257 -1.271 1.00 0.00 C ATOM 482 O CYS A 30 24.589 -3.186 -1.124 1.00 0.00 O ATOM 483 CB CYS A 30 26.310 -2.874 1.152 1.00 0.00 C ATOM 484 SG CYS A 30 27.540 -2.251 2.328 1.00 0.00 S ATOM 0 H CYS A 30 26.064 -0.613 0.100 1.00 0.00 H new ATOM 0 HA CYS A 30 27.755 -2.959 -0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.343 -2.411 1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.182 -3.948 1.285 1.00 0.00 H new ATOM 489 N VAL A 31 26.382 -4.090 -2.132 1.00 0.00 N ATOM 490 CA VAL A 31 25.582 -4.818 -3.108 1.00 0.00 C ATOM 491 C VAL A 31 25.117 -6.111 -2.450 1.00 0.00 C ATOM 492 O VAL A 31 25.916 -6.984 -2.110 1.00 0.00 O ATOM 493 CB VAL A 31 26.396 -5.078 -4.385 1.00 0.00 C ATOM 494 CG1 VAL A 31 26.161 -6.479 -4.959 1.00 0.00 C ATOM 495 CG2 VAL A 31 26.001 -4.066 -5.465 1.00 0.00 C ATOM 0 H VAL A 31 27.384 -4.276 -2.174 1.00 0.00 H new ATOM 0 HA VAL A 31 24.712 -4.236 -3.412 1.00 0.00 H new ATOM 0 HB VAL A 31 27.446 -4.984 -4.108 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.761 -6.608 -5.860 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.449 -7.228 -4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.106 -6.599 -5.205 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.580 -4.254 -6.369 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.939 -4.167 -5.687 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.202 -3.056 -5.108 1.00 0.00 H new ATOM 505 N ASN A 32 23.799 -6.240 -2.373 1.00 0.00 N ATOM 506 CA ASN A 32 23.195 -7.375 -1.695 1.00 0.00 C ATOM 507 C ASN A 32 23.827 -8.673 -2.181 1.00 0.00 C ATOM 508 O ASN A 32 24.179 -8.721 -3.349 1.00 0.00 O ATOM 509 CB ASN A 32 21.690 -7.382 -1.963 1.00 0.00 C ATOM 510 CG ASN A 32 21.018 -8.435 -1.090 1.00 0.00 C ATOM 511 OD1 ASN A 32 21.301 -9.624 -1.230 1.00 0.00 O ATOM 512 ND2 ASN A 32 20.248 -8.055 -0.106 1.00 0.00 N ATOM 513 OXT ASN A 32 24.188 -9.475 -1.336 1.00 0.00 O ATOM 0 H ASN A 32 23.133 -5.577 -2.769 1.00 0.00 H new ATOM 0 HA ASN A 32 23.367 -7.290 -0.622 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.269 -6.399 -1.753 1.00 0.00 H new ATOM 0 HB3 ASN A 32 21.499 -7.592 -3.015 1.00 0.00 H new ATOM 0 HD21 ASN A 32 19.880 -8.745 0.549 1.00 0.00 H new ATOM 0 HD22 ASN A 32 20.015 -7.068 0.008 1.00 0.00 H new