USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 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+ -160:sc= -0.0974 (180deg=-0.668) USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.507 (180deg=-2.2!) USER MOD Single : A 16 ASN : amide:sc= -0.0403 K(o=-0.04,f=-1.8) USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= -0.252 (180deg=-1.19!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.6!) USER MOD Single : A 27 LYS NZ :NH3+ -127:sc= 0 (180deg=-1.82) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot -3:sc= 0.698 USER MOD Single : A 32 ASN : amide:sc= 0.555 K(o=0.56,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 21.108 -2.442 -4.117 1.00 0.00 N ATOM 103 CA GLY A 7 21.850 -2.220 -2.882 1.00 0.00 C ATOM 104 C GLY A 7 21.677 -0.783 -2.398 1.00 0.00 C ATOM 105 O GLY A 7 20.961 0.003 -3.020 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.503 -2.912 -2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.907 -2.429 -3.045 1.00 0.00 H new ATOM 109 N ARG A 8 22.346 -0.433 -1.303 1.00 0.00 N ATOM 110 CA ARG A 8 22.242 0.911 -0.743 1.00 0.00 C ATOM 111 C ARG A 8 23.604 1.411 -0.273 1.00 0.00 C ATOM 112 O ARG A 8 24.563 0.643 -0.209 1.00 0.00 O ATOM 113 CB ARG A 8 21.271 0.912 0.442 1.00 0.00 C ATOM 114 CG ARG A 8 21.663 -0.154 1.477 1.00 0.00 C ATOM 115 CD ARG A 8 21.608 0.420 2.897 1.00 0.00 C ATOM 116 NE ARG A 8 20.243 0.793 3.253 1.00 0.00 N ATOM 117 CZ ARG A 8 19.890 0.960 4.524 1.00 0.00 C ATOM 118 NH1 ARG A 8 19.269 0.002 5.155 1.00 0.00 N ATOM 119 NH2 ARG A 8 20.260 2.031 5.171 1.00 0.00 N ATOM 0 H ARG A 8 22.964 -1.059 -0.787 1.00 0.00 H new ATOM 0 HA ARG A 8 21.872 1.574 -1.525 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.266 1.896 0.912 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.258 0.724 0.087 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.990 -1.008 1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.668 -0.520 1.266 1.00 0.00 H new ATOM 0 HD2 ARG A 8 21.985 -0.316 3.607 1.00 0.00 H new ATOM 0 HD3 ARG A 8 22.258 1.292 2.967 1.00 0.00 H new ATOM 0 HE ARG A 8 19.550 0.927 2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 8 19.056 -0.871 4.673 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.997 0.126 6.130 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.821 2.742 4.702 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.988 2.157 6.146 1.00 0.00 H new ATOM 133 N CYS A 9 23.642 2.653 0.206 1.00 0.00 N ATOM 134 CA CYS A 9 24.851 3.228 0.790 1.00 0.00 C ATOM 135 C CYS A 9 24.694 3.318 2.307 1.00 0.00 C ATOM 136 O CYS A 9 23.802 4.004 2.805 1.00 0.00 O ATOM 137 CB CYS A 9 25.109 4.621 0.201 1.00 0.00 C ATOM 138 SG CYS A 9 26.094 4.495 -1.314 1.00 0.00 S ATOM 0 H CYS A 9 22.841 3.285 0.200 1.00 0.00 H new ATOM 0 HA CYS A 9 25.702 2.588 0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.160 5.113 -0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.631 5.240 0.931 1.00 0.00 H new ATOM 143 N ARG A 10 25.651 2.745 3.030 1.00 0.00 N ATOM 144 CA ARG A 10 25.690 2.869 4.483 1.00 0.00 C ATOM 145 C ARG A 10 27.083 2.493 4.987 1.00 0.00 C ATOM 146 O ARG A 10 27.804 1.746 4.326 1.00 0.00 O ATOM 147 CB ARG A 10 24.610 1.973 5.108 1.00 0.00 C ATOM 148 CG ARG A 10 23.478 2.800 5.728 1.00 0.00 C ATOM 149 CD ARG A 10 23.926 3.365 7.079 1.00 0.00 C ATOM 150 NE ARG A 10 22.826 4.080 7.717 1.00 0.00 N ATOM 151 CZ ARG A 10 23.047 5.074 8.573 1.00 0.00 C ATOM 152 NH1 ARG A 10 22.552 5.019 9.779 1.00 0.00 N ATOM 153 NH2 ARG A 10 23.777 6.095 8.217 1.00 0.00 N ATOM 0 H ARG A 10 26.410 2.190 2.634 1.00 0.00 H new ATOM 0 HA ARG A 10 25.485 3.899 4.775 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.201 1.310 4.346 1.00 0.00 H new ATOM 0 HB3 ARG A 10 25.060 1.340 5.873 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.201 3.613 5.058 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.592 2.179 5.859 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.266 2.556 7.725 1.00 0.00 H new ATOM 0 HD3 ARG A 10 24.772 4.037 6.938 1.00 0.00 H new ATOM 0 HE ARG A 10 21.866 3.812 7.502 1.00 0.00 H new ATOM 0 HH11 ARG A 10 21.995 4.214 10.066 1.00 0.00 H new ATOM 0 HH12 ARG A 10 22.722 5.781 10.435 1.00 0.00 H new ATOM 0 HH21 ARG A 10 24.180 6.132 7.281 1.00 0.00 H new ATOM 0 HH22 ARG A 10 23.945 6.856 8.875 1.00 0.00 H new ATOM 167 N LYS A 11 27.408 2.898 6.212 1.00 0.00 N ATOM 168 CA LYS A 11 28.682 2.514 6.808 1.00 0.00 C ATOM 169 C LYS A 11 28.735 1.002 6.994 1.00 0.00 C ATOM 170 O LYS A 11 29.800 0.418 7.203 1.00 0.00 O ATOM 171 CB LYS A 11 28.868 3.189 8.169 1.00 0.00 C ATOM 172 CG LYS A 11 28.948 4.707 7.992 1.00 0.00 C ATOM 173 CD LYS A 11 29.282 5.350 9.339 1.00 0.00 C ATOM 174 CE LYS A 11 29.345 6.870 9.174 1.00 0.00 C ATOM 175 NZ LYS A 11 29.750 7.496 10.463 1.00 0.00 N ATOM 0 H LYS A 11 26.817 3.483 6.803 1.00 0.00 H new ATOM 0 HA LYS A 11 29.480 2.834 6.138 1.00 0.00 H new ATOM 0 HB2 LYS A 11 28.037 2.934 8.827 1.00 0.00 H new ATOM 0 HB3 LYS A 11 29.777 2.821 8.646 1.00 0.00 H new ATOM 0 HG2 LYS A 11 29.710 4.960 7.255 1.00 0.00 H new ATOM 0 HG3 LYS A 11 28.000 5.092 7.616 1.00 0.00 H new ATOM 0 HD2 LYS A 11 28.527 5.084 10.079 1.00 0.00 H new ATOM 0 HD3 LYS A 11 30.236 4.973 9.708 1.00 0.00 H new ATOM 0 HE2 LYS A 11 30.057 7.132 8.391 1.00 0.00 H new ATOM 0 HE3 LYS A 11 28.373 7.253 8.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 29.792 8.529 10.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 29.055 7.257 11.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 30.686 7.140 10.743 1.00 0.00 H new ATOM 189 N LYS A 12 27.563 0.382 6.906 1.00 0.00 N ATOM 190 CA LYS A 12 27.427 -1.066 7.011 1.00 0.00 C ATOM 191 C LYS A 12 26.552 -1.562 5.867 1.00 0.00 C ATOM 192 O LYS A 12 26.146 -0.772 5.014 1.00 0.00 O ATOM 193 CB LYS A 12 26.790 -1.448 8.348 1.00 0.00 C ATOM 194 CG LYS A 12 27.476 -0.682 9.482 1.00 0.00 C ATOM 195 CD LYS A 12 27.161 -1.350 10.823 1.00 0.00 C ATOM 196 CE LYS A 12 27.860 -0.583 11.947 1.00 0.00 C ATOM 197 NZ LYS A 12 29.333 -0.592 11.719 1.00 0.00 N ATOM 0 H LYS A 12 26.679 0.870 6.760 1.00 0.00 H new ATOM 0 HA LYS A 12 28.414 -1.525 6.955 1.00 0.00 H new ATOM 0 HB2 LYS A 12 25.725 -1.219 8.333 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.883 -2.521 8.513 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.554 -0.662 9.320 1.00 0.00 H new ATOM 0 HG3 LYS A 12 27.135 0.353 9.492 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.084 -1.363 10.991 1.00 0.00 H new ATOM 0 HD3 LYS A 12 27.495 -2.387 10.813 1.00 0.00 H new ATOM 0 HE2 LYS A 12 27.494 0.443 11.983 1.00 0.00 H new ATOM 0 HE3 LYS A 12 27.628 -1.038 12.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 29.824 -0.385 12.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 29.625 -1.528 11.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 29.579 0.131 11.013 1.00 0.00 H new ATOM 211 N CYS A 13 26.436 -2.879 5.731 1.00 0.00 N ATOM 212 CA CYS A 13 25.716 -3.460 4.603 1.00 0.00 C ATOM 213 C CYS A 13 24.375 -4.021 5.056 1.00 0.00 C ATOM 214 O CYS A 13 24.281 -4.745 6.046 1.00 0.00 O ATOM 215 CB CYS A 13 26.559 -4.573 3.976 1.00 0.00 C ATOM 216 SG CYS A 13 28.150 -3.882 3.464 1.00 0.00 S ATOM 0 H CYS A 13 26.828 -3.560 6.382 1.00 0.00 H new ATOM 0 HA CYS A 13 25.533 -2.680 3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.711 -5.380 4.693 1.00 0.00 H new ATOM 0 HB3 CYS A 13 26.040 -5.002 3.118 1.00 0.00 H new ATOM 221 N LYS A 14 23.331 -3.543 4.387 1.00 0.00 N ATOM 222 CA LYS A 14 21.962 -3.899 4.739 1.00 0.00 C ATOM 223 C LYS A 14 21.863 -5.400 4.996 1.00 0.00 C ATOM 224 O LYS A 14 22.826 -6.138 4.798 1.00 0.00 O ATOM 225 CB LYS A 14 21.037 -3.437 3.608 1.00 0.00 C ATOM 226 CG LYS A 14 19.696 -4.179 3.619 1.00 0.00 C ATOM 227 CD LYS A 14 18.727 -3.539 2.614 1.00 0.00 C ATOM 228 CE LYS A 14 17.897 -4.611 1.899 1.00 0.00 C ATOM 229 NZ LYS A 14 17.583 -5.719 2.845 1.00 0.00 N ATOM 0 H LYS A 14 23.408 -2.905 3.595 1.00 0.00 H new ATOM 0 HA LYS A 14 21.655 -3.402 5.659 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.859 -2.366 3.701 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.531 -3.596 2.649 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.851 -5.228 3.368 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.265 -4.151 4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.065 -2.845 3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.287 -2.958 1.881 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.974 -4.175 1.516 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.447 -4.998 1.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.747 -6.237 2.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 18.394 -6.368 2.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 17.389 -5.326 3.788 1.00 0.00 H new ATOM 243 N GLU A 15 20.724 -5.827 5.528 1.00 0.00 N ATOM 244 CA GLU A 15 20.481 -7.239 5.795 1.00 0.00 C ATOM 245 C GLU A 15 21.163 -8.144 4.771 1.00 0.00 C ATOM 246 O GLU A 15 20.822 -8.128 3.589 1.00 0.00 O ATOM 247 CB GLU A 15 18.974 -7.491 5.769 1.00 0.00 C ATOM 248 CG GLU A 15 18.333 -6.786 6.965 1.00 0.00 C ATOM 249 CD GLU A 15 16.814 -6.793 6.824 1.00 0.00 C ATOM 250 OE1 GLU A 15 16.345 -7.113 5.743 1.00 0.00 O ATOM 251 OE2 GLU A 15 16.148 -6.641 7.834 1.00 0.00 O ATOM 0 H GLU A 15 19.951 -5.212 5.784 1.00 0.00 H new ATOM 0 HA GLU A 15 20.900 -7.476 6.773 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.546 -7.119 4.838 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.770 -8.561 5.809 1.00 0.00 H new ATOM 0 HG2 GLU A 15 18.623 -7.285 7.890 1.00 0.00 H new ATOM 0 HG3 GLU A 15 18.695 -5.760 7.030 1.00 0.00 H new ATOM 258 N ASN A 16 22.210 -8.830 5.217 1.00 0.00 N ATOM 259 CA ASN A 16 22.880 -9.827 4.390 1.00 0.00 C ATOM 260 C ASN A 16 23.361 -9.213 3.080 1.00 0.00 C ATOM 261 O ASN A 16 22.980 -9.664 1.999 1.00 0.00 O ATOM 262 CB ASN A 16 21.930 -10.988 4.085 1.00 0.00 C ATOM 263 CG ASN A 16 21.334 -11.526 5.380 1.00 0.00 C ATOM 264 OD1 ASN A 16 20.406 -10.932 5.929 1.00 0.00 O ATOM 265 ND2 ASN A 16 21.788 -12.641 5.883 1.00 0.00 N ATOM 0 H ASN A 16 22.613 -8.714 6.147 1.00 0.00 H new ATOM 0 HA ASN A 16 23.742 -10.197 4.944 1.00 0.00 H new ATOM 0 HB2 ASN A 16 21.134 -10.653 3.420 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.467 -11.781 3.565 1.00 0.00 H new ATOM 0 HD21 ASN A 16 21.374 -13.023 6.733 1.00 0.00 H new ATOM 0 HD22 ASN A 16 22.557 -13.131 5.426 1.00 0.00 H new ATOM 272 N GLU A 17 24.158 -8.154 3.183 1.00 0.00 N ATOM 273 CA GLU A 17 24.633 -7.439 2.003 1.00 0.00 C ATOM 274 C GLU A 17 26.152 -7.298 2.014 1.00 0.00 C ATOM 275 O GLU A 17 26.767 -7.215 3.077 1.00 0.00 O ATOM 276 CB GLU A 17 23.979 -6.053 1.966 1.00 0.00 C ATOM 277 CG GLU A 17 22.485 -6.147 1.624 1.00 0.00 C ATOM 278 CD GLU A 17 22.108 -5.196 0.490 1.00 0.00 C ATOM 279 OE1 GLU A 17 22.729 -4.149 0.398 1.00 0.00 O ATOM 280 OE2 GLU A 17 21.097 -5.439 -0.148 1.00 0.00 O ATOM 0 H GLU A 17 24.488 -7.772 4.069 1.00 0.00 H new ATOM 0 HA GLU A 17 24.360 -8.008 1.114 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.102 -5.565 2.933 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.484 -5.430 1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.240 -7.170 1.339 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.893 -5.912 2.509 1.00 0.00 H new ATOM 287 N LYS A 18 26.758 -7.404 0.834 1.00 0.00 N ATOM 288 CA LYS A 18 28.213 -7.383 0.711 1.00 0.00 C ATOM 289 C LYS A 18 28.696 -5.952 0.473 1.00 0.00 C ATOM 290 O LYS A 18 28.187 -5.298 -0.436 1.00 0.00 O ATOM 291 CB LYS A 18 28.643 -8.278 -0.457 1.00 0.00 C ATOM 292 CG LYS A 18 28.713 -9.745 -0.028 1.00 0.00 C ATOM 293 CD LYS A 18 27.314 -10.266 0.304 1.00 0.00 C ATOM 294 CE LYS A 18 27.374 -11.776 0.552 1.00 0.00 C ATOM 295 NZ LYS A 18 28.020 -12.455 -0.606 1.00 0.00 N ATOM 0 H LYS A 18 26.263 -7.505 -0.052 1.00 0.00 H new ATOM 0 HA LYS A 18 28.656 -7.757 1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.938 -8.170 -1.281 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.617 -7.957 -0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 18 29.152 -10.344 -0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 18 29.363 -9.847 0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.925 -9.757 1.186 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.630 -10.049 -0.516 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.934 -11.981 1.464 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.368 -12.169 0.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.698 -13.443 -0.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 27.761 -11.964 -1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.053 -12.433 -0.489 1.00 0.00 H new ATOM 309 N PRO A 19 29.776 -5.526 1.077 1.00 0.00 N ATOM 310 CA PRO A 19 30.323 -4.167 0.800 1.00 0.00 C ATOM 311 C PRO A 19 30.708 -4.010 -0.668 1.00 0.00 C ATOM 312 O PRO A 19 31.629 -4.684 -1.127 1.00 0.00 O ATOM 313 CB PRO A 19 31.543 -4.022 1.719 1.00 0.00 C ATOM 314 CG PRO A 19 31.507 -5.156 2.695 1.00 0.00 C ATOM 315 CD PRO A 19 30.422 -6.143 2.249 1.00 0.00 C ATOM 0 HA PRO A 19 29.583 -3.390 0.993 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.465 -4.045 1.139 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.518 -3.066 2.241 1.00 0.00 H new ATOM 0 HG2 PRO A 19 32.477 -5.652 2.737 1.00 0.00 H new ATOM 0 HG3 PRO A 19 31.295 -4.787 3.698 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.854 -7.110 1.993 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.700 -6.318 3.047 1.00 0.00 H new ATOM 323 N ILE A 20 30.262 -2.917 -1.284 1.00 0.00 N ATOM 324 CA ILE A 20 30.730 -2.579 -2.627 1.00 0.00 C ATOM 325 C ILE A 20 30.801 -1.069 -2.853 1.00 0.00 C ATOM 326 O ILE A 20 30.532 -0.284 -1.945 1.00 0.00 O ATOM 327 CB ILE A 20 29.869 -3.321 -3.668 1.00 0.00 C ATOM 328 CG1 ILE A 20 30.715 -3.705 -4.885 1.00 0.00 C ATOM 329 CG2 ILE A 20 28.647 -2.542 -4.183 1.00 0.00 C ATOM 330 CD1 ILE A 20 30.019 -4.814 -5.677 1.00 0.00 C ATOM 0 H ILE A 20 29.590 -2.261 -0.885 1.00 0.00 H new ATOM 0 HA ILE A 20 31.759 -2.919 -2.745 1.00 0.00 H new ATOM 0 HB ILE A 20 29.495 -4.192 -3.131 1.00 0.00 H new ATOM 0 HG12 ILE A 20 30.868 -2.833 -5.521 1.00 0.00 H new ATOM 0 HG13 ILE A 20 31.700 -4.041 -4.562 1.00 0.00 H new ATOM 0 HG21 ILE A 20 28.108 -3.150 -4.910 1.00 0.00 H new ATOM 0 HG22 ILE A 20 27.988 -2.306 -3.348 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.978 -1.618 -4.657 1.00 0.00 H new ATOM 0 HD11 ILE A 20 30.628 -5.081 -6.541 1.00 0.00 H new ATOM 0 HD12 ILE A 20 29.889 -5.689 -5.040 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.044 -4.463 -6.015 1.00 0.00 H new ATOM 342 N GLY A 21 31.144 -0.686 -4.078 1.00 0.00 N ATOM 343 CA GLY A 21 31.164 0.711 -4.499 1.00 0.00 C ATOM 344 C GLY A 21 31.560 1.654 -3.366 1.00 0.00 C ATOM 345 O GLY A 21 32.197 1.238 -2.399 1.00 0.00 O ATOM 0 H GLY A 21 31.418 -1.340 -4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 21 31.863 0.828 -5.327 1.00 0.00 H new ATOM 0 HA3 GLY A 21 30.178 0.989 -4.872 1.00 0.00 H new ATOM 349 N TYR A 22 31.408 2.953 -3.607 1.00 0.00 N ATOM 350 CA TYR A 22 31.868 3.963 -2.660 1.00 0.00 C ATOM 351 C TYR A 22 30.842 5.086 -2.534 1.00 0.00 C ATOM 352 O TYR A 22 30.033 5.301 -3.437 1.00 0.00 O ATOM 353 CB TYR A 22 33.206 4.538 -3.132 1.00 0.00 C ATOM 354 CG TYR A 22 33.885 5.259 -1.991 1.00 0.00 C ATOM 355 CD1 TYR A 22 33.605 6.608 -1.750 1.00 0.00 C ATOM 356 CD2 TYR A 22 34.837 4.589 -1.212 1.00 0.00 C ATOM 357 CE1 TYR A 22 34.220 7.268 -0.678 1.00 0.00 C ATOM 358 CE2 TYR A 22 35.466 5.255 -0.153 1.00 0.00 C ATOM 359 CZ TYR A 22 35.152 6.592 0.118 1.00 0.00 C ATOM 360 OH TYR A 22 35.762 7.242 1.172 1.00 0.00 O ATOM 0 H TYR A 22 30.971 3.330 -4.448 1.00 0.00 H new ATOM 0 HA TYR A 22 31.995 3.495 -1.684 1.00 0.00 H new ATOM 0 HB2 TYR A 22 33.847 3.737 -3.500 1.00 0.00 H new ATOM 0 HB3 TYR A 22 33.044 5.225 -3.963 1.00 0.00 H new ATOM 0 HD1 TYR A 22 32.916 7.140 -2.389 1.00 0.00 H new ATOM 0 HD2 TYR A 22 35.085 3.560 -1.428 1.00 0.00 H new ATOM 0 HE1 TYR A 22 33.975 8.298 -0.466 1.00 0.00 H new ATOM 0 HE2 TYR A 22 36.193 4.737 0.455 1.00 0.00 H new ATOM 0 HH TYR A 22 36.380 6.628 1.621 1.00 0.00 H new ATOM 370 N CYS A 23 30.776 5.681 -1.346 1.00 0.00 N ATOM 371 CA CYS A 23 29.786 6.708 -1.035 1.00 0.00 C ATOM 372 C CYS A 23 30.412 7.737 -0.094 1.00 0.00 C ATOM 373 O CYS A 23 31.635 7.807 0.033 1.00 0.00 O ATOM 374 CB CYS A 23 28.528 6.088 -0.410 1.00 0.00 C ATOM 375 SG CYS A 23 27.080 6.253 -1.484 1.00 0.00 S ATOM 0 H CYS A 23 31.406 5.465 -0.573 1.00 0.00 H new ATOM 0 HA CYS A 23 29.480 7.202 -1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.708 5.033 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.325 6.568 0.547 1.00 0.00 H new ATOM 380 N ARG A 24 29.586 8.682 0.343 1.00 0.00 N ATOM 381 CA ARG A 24 30.056 9.846 1.086 1.00 0.00 C ATOM 382 C ARG A 24 30.375 9.473 2.529 1.00 0.00 C ATOM 383 O ARG A 24 30.284 8.294 2.871 1.00 0.00 O ATOM 384 CB ARG A 24 28.969 10.923 1.097 1.00 0.00 C ATOM 385 CG ARG A 24 28.491 11.230 -0.325 1.00 0.00 C ATOM 386 CD ARG A 24 29.552 12.022 -1.091 1.00 0.00 C ATOM 387 NE ARG A 24 29.980 13.178 -0.312 1.00 0.00 N ATOM 388 CZ ARG A 24 31.222 13.647 -0.381 1.00 0.00 C ATOM 389 NH1 ARG A 24 31.871 13.614 -1.512 1.00 0.00 N ATOM 390 NH2 ARG A 24 31.815 14.076 0.699 1.00 0.00 N ATOM 0 H ARG A 24 28.577 8.663 0.193 1.00 0.00 H new ATOM 0 HA ARG A 24 30.958 10.217 0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 24 28.127 10.590 1.704 1.00 0.00 H new ATOM 0 HB3 ARG A 24 29.356 11.831 1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 24 28.274 10.300 -0.850 1.00 0.00 H new ATOM 0 HG3 ARG A 24 27.562 11.799 -0.287 1.00 0.00 H new ATOM 0 HD2 ARG A 24 30.408 11.383 -1.306 1.00 0.00 H new ATOM 0 HD3 ARG A 24 29.150 12.349 -2.050 1.00 0.00 H new ATOM 0 HE ARG A 24 29.309 13.639 0.302 1.00 0.00 H new ATOM 0 HH11 ARG A 24 31.426 13.228 -2.345 1.00 0.00 H new ATOM 0 HH12 ARG A 24 32.824 13.974 -1.564 1.00 0.00 H new ATOM 0 HH21 ARG A 24 31.326 14.051 1.594 1.00 0.00 H new ATOM 0 HH22 ARG A 24 32.768 14.436 0.649 1.00 0.00 H new ATOM 404 N ASN A 25 31.159 10.343 3.163 1.00 0.00 N ATOM 405 CA ASN A 25 31.492 10.228 4.580 1.00 0.00 C ATOM 406 C ASN A 25 31.538 8.774 5.040 1.00 0.00 C ATOM 407 O ASN A 25 31.099 8.455 6.145 1.00 0.00 O ATOM 408 CB ASN A 25 30.479 11.008 5.423 1.00 0.00 C ATOM 409 CG ASN A 25 30.748 12.507 5.337 1.00 0.00 C ATOM 410 OD1 ASN A 25 31.759 12.922 4.770 1.00 0.00 O ATOM 411 ND2 ASN A 25 30.038 13.320 6.070 1.00 0.00 N ATOM 0 H ASN A 25 31.582 11.150 2.706 1.00 0.00 H new ATOM 0 HA ASN A 25 32.487 10.651 4.717 1.00 0.00 H new ATOM 0 HB2 ASN A 25 29.468 10.794 5.076 1.00 0.00 H new ATOM 0 HB3 ASN A 25 30.535 10.682 6.462 1.00 0.00 H new ATOM 0 HD21 ASN A 25 30.321 14.295 6.171 1.00 0.00 H new ATOM 0 HD22 ASN A 25 29.200 12.981 6.542 1.00 0.00 H new ATOM 418 N GLY A 26 32.347 7.978 4.348 1.00 0.00 N ATOM 419 CA GLY A 26 32.661 6.629 4.808 1.00 0.00 C ATOM 420 C GLY A 26 31.718 5.604 4.188 1.00 0.00 C ATOM 421 O GLY A 26 32.075 4.435 4.039 1.00 0.00 O ATOM 0 H GLY A 26 32.795 8.242 3.471 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.691 6.384 4.549 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.587 6.586 5.895 1.00 0.00 H new ATOM 425 N LYS A 27 30.484 6.014 3.909 1.00 0.00 N ATOM 426 CA LYS A 27 29.473 5.047 3.501 1.00 0.00 C ATOM 427 C LYS A 27 29.772 4.565 2.083 1.00 0.00 C ATOM 428 O LYS A 27 30.437 5.267 1.321 1.00 0.00 O ATOM 429 CB LYS A 27 28.066 5.655 3.592 1.00 0.00 C ATOM 430 CG LYS A 27 28.043 6.812 4.594 1.00 0.00 C ATOM 431 CD LYS A 27 26.609 7.069 5.064 1.00 0.00 C ATOM 432 CE LYS A 27 26.618 8.194 6.102 1.00 0.00 C ATOM 433 NZ LYS A 27 25.230 8.424 6.596 1.00 0.00 N ATOM 0 H LYS A 27 30.166 6.982 3.956 1.00 0.00 H new ATOM 0 HA LYS A 27 29.504 4.193 4.177 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.753 6.011 2.610 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.352 4.889 3.896 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.678 6.577 5.448 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.450 7.712 4.133 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.979 7.343 4.218 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.186 6.162 5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.273 7.932 6.933 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.015 9.108 5.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.989 9.431 6.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.564 7.852 6.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.168 8.149 7.597 1.00 0.00 H new ATOM 447 N LYS A 28 29.561 3.272 1.858 1.00 0.00 N ATOM 448 CA LYS A 28 29.877 2.634 0.583 1.00 0.00 C ATOM 449 C LYS A 28 28.626 1.941 0.056 1.00 0.00 C ATOM 450 O LYS A 28 27.763 1.576 0.853 1.00 0.00 O ATOM 451 CB LYS A 28 31.010 1.622 0.758 1.00 0.00 C ATOM 452 CG LYS A 28 32.128 2.283 1.568 1.00 0.00 C ATOM 453 CD LYS A 28 33.394 1.428 1.502 1.00 0.00 C ATOM 454 CE LYS A 28 34.496 2.111 2.316 1.00 0.00 C ATOM 455 NZ LYS A 28 35.756 1.324 2.218 1.00 0.00 N ATOM 0 H LYS A 28 29.167 2.637 2.552 1.00 0.00 H new ATOM 0 HA LYS A 28 30.206 3.389 -0.130 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.647 0.731 1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.385 1.301 -0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.331 3.280 1.177 1.00 0.00 H new ATOM 0 HG3 LYS A 28 31.815 2.405 2.605 1.00 0.00 H new ATOM 0 HD2 LYS A 28 33.197 0.431 1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.712 1.304 0.467 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.659 3.124 1.947 1.00 0.00 H new ATOM 0 HE3 LYS A 28 34.190 2.197 3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 36.501 1.792 2.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 35.597 0.366 2.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 36.051 1.264 1.223 1.00 0.00 H new ATOM 469 N CYS A 29 28.661 1.471 -1.187 1.00 0.00 N ATOM 470 CA CYS A 29 27.484 0.799 -1.726 1.00 0.00 C ATOM 471 C CYS A 29 27.628 -0.681 -1.420 1.00 0.00 C ATOM 472 O CYS A 29 28.519 -1.349 -1.931 1.00 0.00 O ATOM 473 CB CYS A 29 27.406 0.932 -3.249 1.00 0.00 C ATOM 474 SG CYS A 29 26.656 2.522 -3.676 1.00 0.00 S ATOM 0 H CYS A 29 29.459 1.538 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 29 26.594 1.246 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.403 0.860 -3.683 1.00 0.00 H new ATOM 0 HB3 CYS A 29 26.817 0.116 -3.667 1.00 0.00 H new ATOM 0 HG CYS A 29 26.310 3.144 -2.589 1.00 0.00 H new ATOM 479 N CYS A 30 26.839 -1.187 -0.489 1.00 0.00 N ATOM 480 CA CYS A 30 26.862 -2.629 -0.298 1.00 0.00 C ATOM 481 C CYS A 30 25.920 -3.283 -1.300 1.00 0.00 C ATOM 482 O CYS A 30 24.700 -3.202 -1.160 1.00 0.00 O ATOM 483 CB CYS A 30 26.427 -2.964 1.126 1.00 0.00 C ATOM 484 SG CYS A 30 27.614 -2.302 2.324 1.00 0.00 S ATOM 0 H CYS A 30 26.209 -0.660 0.115 1.00 0.00 H new ATOM 0 HA CYS A 30 27.873 -3.005 -0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.438 -2.548 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.347 -4.045 1.243 1.00 0.00 H new ATOM 489 N VAL A 31 26.491 -4.108 -2.170 1.00 0.00 N ATOM 490 CA VAL A 31 25.691 -4.824 -3.154 1.00 0.00 C ATOM 491 C VAL A 31 25.220 -6.125 -2.521 1.00 0.00 C ATOM 492 O VAL A 31 26.019 -6.986 -2.154 1.00 0.00 O ATOM 493 CB VAL A 31 26.502 -5.072 -4.435 1.00 0.00 C ATOM 494 CG1 VAL A 31 26.266 -6.466 -5.025 1.00 0.00 C ATOM 495 CG2 VAL A 31 26.095 -4.050 -5.498 1.00 0.00 C ATOM 0 H VAL A 31 27.493 -4.296 -2.214 1.00 0.00 H new ATOM 0 HA VAL A 31 24.824 -4.231 -3.445 1.00 0.00 H new ATOM 0 HB VAL A 31 27.553 -4.983 -4.162 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.864 -6.585 -5.928 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.555 -7.223 -4.296 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.211 -6.583 -5.271 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.669 -4.224 -6.408 1.00 0.00 H new ATOM 0 HG22 VAL A 31 25.032 -4.154 -5.714 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.294 -3.043 -5.130 1.00 0.00 H new ATOM 505 N ASN A 32 23.901 -6.249 -2.457 1.00 0.00 N ATOM 506 CA ASN A 32 23.268 -7.374 -1.784 1.00 0.00 C ATOM 507 C ASN A 32 24.026 -8.669 -2.051 1.00 0.00 C ATOM 508 O ASN A 32 24.641 -8.746 -3.102 1.00 0.00 O ATOM 509 CB ASN A 32 21.824 -7.500 -2.271 1.00 0.00 C ATOM 510 CG ASN A 32 21.054 -8.436 -1.349 1.00 0.00 C ATOM 511 OD1 ASN A 32 21.012 -9.642 -1.591 1.00 0.00 O ATOM 512 ND2 ASN A 32 20.525 -7.966 -0.252 1.00 0.00 N ATOM 513 OXT ASN A 32 24.232 -9.402 -1.098 1.00 0.00 O ATOM 0 H ASN A 32 23.247 -5.581 -2.865 1.00 0.00 H new ATOM 0 HA ASN A 32 23.282 -7.195 -0.709 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.349 -6.519 -2.289 1.00 0.00 H new ATOM 0 HB3 ASN A 32 21.806 -7.882 -3.292 1.00 0.00 H new ATOM 0 HD21 ASN A 32 20.074 -8.599 0.409 1.00 0.00 H new ATOM 0 HD22 ASN A 32 20.562 -6.966 -0.056 1.00 0.00 H new