USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 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 Set 1.1: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 ASN : amide:sc= -4.21! K(o=-4.2!,f=-3.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0318) USER MOD Single : A 16 ASN : amide:sc= -0.206 K(o=-0.21,f=-1.7) USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0847) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0202 K(o=-0.02,f=-0.82) USER MOD Single : A 27 LYS NZ :NH3+ -129:sc= -3.02! (180deg=-4.57!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 1:sc= 0.351! USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 20.762 -2.268 -3.910 1.00 0.00 N ATOM 103 CA GLY A 7 21.515 -2.154 -2.667 1.00 0.00 C ATOM 104 C GLY A 7 21.310 -0.780 -2.037 1.00 0.00 C ATOM 105 O GLY A 7 20.503 0.013 -2.524 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.197 -2.930 -1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.575 -2.316 -2.862 1.00 0.00 H new ATOM 109 N ARG A 8 22.095 -0.462 -1.011 1.00 0.00 N ATOM 110 CA ARG A 8 22.007 0.847 -0.370 1.00 0.00 C ATOM 111 C ARG A 8 23.387 1.339 0.059 1.00 0.00 C ATOM 112 O ARG A 8 24.333 0.553 0.127 1.00 0.00 O ATOM 113 CB ARG A 8 21.092 0.769 0.856 1.00 0.00 C ATOM 114 CG ARG A 8 21.510 -0.383 1.782 1.00 0.00 C ATOM 115 CD ARG A 8 21.449 0.047 3.251 1.00 0.00 C ATOM 116 NE ARG A 8 20.076 0.345 3.644 1.00 0.00 N ATOM 117 CZ ARG A 8 19.429 -0.382 4.551 1.00 0.00 C ATOM 118 NH1 ARG A 8 18.200 -0.762 4.329 1.00 0.00 N ATOM 119 NH2 ARG A 8 20.016 -0.691 5.674 1.00 0.00 N ATOM 0 H ARG A 8 22.794 -1.087 -0.608 1.00 0.00 H new ATOM 0 HA ARG A 8 21.594 1.551 -1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.129 1.711 1.402 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.060 0.627 0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.855 -1.239 1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.522 -0.705 1.535 1.00 0.00 H new ATOM 0 HD2 ARG A 8 21.850 -0.745 3.884 1.00 0.00 H new ATOM 0 HD3 ARG A 8 22.075 0.926 3.404 1.00 0.00 H new ATOM 0 HE ARG A 8 19.598 1.135 3.210 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.735 -0.502 3.459 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.705 -1.319 5.025 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.969 -0.375 5.855 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.522 -1.248 6.371 1.00 0.00 H new ATOM 133 N CYS A 9 23.444 2.578 0.546 1.00 0.00 N ATOM 134 CA CYS A 9 24.673 3.139 1.102 1.00 0.00 C ATOM 135 C CYS A 9 24.551 3.213 2.623 1.00 0.00 C ATOM 136 O CYS A 9 23.734 3.979 3.133 1.00 0.00 O ATOM 137 CB CYS A 9 24.923 4.541 0.528 1.00 0.00 C ATOM 138 SG CYS A 9 25.963 4.456 -0.953 1.00 0.00 S ATOM 0 H CYS A 9 22.648 3.215 0.566 1.00 0.00 H new ATOM 0 HA CYS A 9 25.514 2.499 0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 9 23.972 5.013 0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.404 5.166 1.280 1.00 0.00 H new ATOM 143 N ARG A 10 25.521 2.626 3.319 1.00 0.00 N ATOM 144 CA ARG A 10 25.608 2.746 4.771 1.00 0.00 C ATOM 145 C ARG A 10 27.029 2.433 5.239 1.00 0.00 C ATOM 146 O ARG A 10 27.775 1.736 4.551 1.00 0.00 O ATOM 147 CB ARG A 10 24.594 1.799 5.428 1.00 0.00 C ATOM 148 CG ARG A 10 23.369 2.558 5.953 1.00 0.00 C ATOM 149 CD ARG A 10 23.690 3.202 7.305 1.00 0.00 C ATOM 150 NE ARG A 10 22.518 3.907 7.815 1.00 0.00 N ATOM 151 CZ ARG A 10 22.577 5.174 8.217 1.00 0.00 C ATOM 152 NH1 ARG A 10 23.593 5.587 8.923 1.00 0.00 N ATOM 153 NH2 ARG A 10 21.625 6.007 7.897 1.00 0.00 N ATOM 0 H ARG A 10 26.259 2.061 2.899 1.00 0.00 H new ATOM 0 HA ARG A 10 25.371 3.768 5.066 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.275 1.048 4.705 1.00 0.00 H new ATOM 0 HB3 ARG A 10 25.072 1.267 6.250 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.072 3.325 5.237 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.526 1.876 6.057 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.002 2.437 8.016 1.00 0.00 H new ATOM 0 HD3 ARG A 10 24.523 3.896 7.197 1.00 0.00 H new ATOM 0 HE ARG A 10 21.627 3.413 7.865 1.00 0.00 H new ATOM 0 HH11 ARG A 10 24.342 4.939 9.167 1.00 0.00 H new ATOM 0 HH12 ARG A 10 23.639 6.558 9.231 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.834 5.687 7.338 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.672 6.978 8.206 1.00 0.00 H new ATOM 167 N LYS A 11 27.358 2.847 6.460 1.00 0.00 N ATOM 168 CA LYS A 11 28.639 2.495 7.066 1.00 0.00 C ATOM 169 C LYS A 11 28.745 0.979 7.212 1.00 0.00 C ATOM 170 O LYS A 11 29.779 0.455 7.627 1.00 0.00 O ATOM 171 CB LYS A 11 28.764 3.185 8.432 1.00 0.00 C ATOM 172 CG LYS A 11 29.668 4.418 8.349 1.00 0.00 C ATOM 173 CD LYS A 11 29.589 5.204 9.660 1.00 0.00 C ATOM 174 CE LYS A 11 30.707 6.249 9.733 1.00 0.00 C ATOM 175 NZ LYS A 11 31.906 5.631 10.366 1.00 0.00 N ATOM 0 H LYS A 11 26.757 3.425 7.048 1.00 0.00 H new ATOM 0 HA LYS A 11 29.454 2.834 6.426 1.00 0.00 H new ATOM 0 HB2 LYS A 11 27.776 3.479 8.786 1.00 0.00 H new ATOM 0 HB3 LYS A 11 29.168 2.483 9.161 1.00 0.00 H new ATOM 0 HG2 LYS A 11 30.697 4.114 8.157 1.00 0.00 H new ATOM 0 HG3 LYS A 11 29.362 5.050 7.516 1.00 0.00 H new ATOM 0 HD2 LYS A 11 28.619 5.696 9.737 1.00 0.00 H new ATOM 0 HD3 LYS A 11 29.668 4.520 10.505 1.00 0.00 H new ATOM 0 HE2 LYS A 11 30.952 6.609 8.734 1.00 0.00 H new ATOM 0 HE3 LYS A 11 30.378 7.112 10.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 32.671 6.333 10.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 31.665 5.308 11.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 32.220 4.820 9.796 1.00 0.00 H new ATOM 189 N LYS A 12 27.617 0.305 7.013 1.00 0.00 N ATOM 190 CA LYS A 12 27.555 -1.153 7.030 1.00 0.00 C ATOM 191 C LYS A 12 26.697 -1.635 5.866 1.00 0.00 C ATOM 192 O LYS A 12 26.200 -0.833 5.074 1.00 0.00 O ATOM 193 CB LYS A 12 26.954 -1.672 8.339 1.00 0.00 C ATOM 194 CG LYS A 12 27.991 -1.690 9.465 1.00 0.00 C ATOM 195 CD LYS A 12 27.431 -2.492 10.645 1.00 0.00 C ATOM 196 CE LYS A 12 28.185 -2.147 11.930 1.00 0.00 C ATOM 197 NZ LYS A 12 29.604 -2.590 11.822 1.00 0.00 N ATOM 0 H LYS A 12 26.719 0.754 6.835 1.00 0.00 H new ATOM 0 HA LYS A 12 28.572 -1.536 6.941 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.112 -1.043 8.628 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.563 -2.678 8.187 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.921 -2.137 9.113 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.225 -0.672 9.778 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.370 -2.275 10.769 1.00 0.00 H new ATOM 0 HD3 LYS A 12 27.517 -3.559 10.441 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.143 -1.073 12.109 1.00 0.00 H new ATOM 0 HE3 LYS A 12 27.708 -2.631 12.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 30.074 -2.477 12.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 29.635 -3.590 11.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 30.095 -2.013 11.110 1.00 0.00 H new ATOM 211 N CYS A 13 26.664 -2.950 5.678 1.00 0.00 N ATOM 212 CA CYS A 13 25.874 -3.547 4.607 1.00 0.00 C ATOM 213 C CYS A 13 24.638 -4.232 5.172 1.00 0.00 C ATOM 214 O CYS A 13 24.717 -4.998 6.133 1.00 0.00 O ATOM 215 CB CYS A 13 26.744 -4.567 3.871 1.00 0.00 C ATOM 216 SG CYS A 13 28.242 -3.734 3.293 1.00 0.00 S ATOM 0 H CYS A 13 27.174 -3.622 6.252 1.00 0.00 H new ATOM 0 HA CYS A 13 25.545 -2.768 3.920 1.00 0.00 H new ATOM 0 HB2 CYS A 13 27.002 -5.393 4.534 1.00 0.00 H new ATOM 0 HB3 CYS A 13 26.198 -4.992 3.029 1.00 0.00 H new ATOM 221 N LYS A 14 23.484 -3.827 4.649 1.00 0.00 N ATOM 222 CA LYS A 14 22.206 -4.331 5.138 1.00 0.00 C ATOM 223 C LYS A 14 22.283 -5.840 5.341 1.00 0.00 C ATOM 224 O LYS A 14 23.280 -6.473 4.995 1.00 0.00 O ATOM 225 CB LYS A 14 21.096 -3.934 4.157 1.00 0.00 C ATOM 226 CG LYS A 14 19.868 -4.840 4.295 1.00 0.00 C ATOM 227 CD LYS A 14 18.730 -4.280 3.438 1.00 0.00 C ATOM 228 CE LYS A 14 17.474 -5.152 3.556 1.00 0.00 C ATOM 229 NZ LYS A 14 17.396 -6.066 2.381 1.00 0.00 N ATOM 0 H LYS A 14 23.408 -3.152 3.888 1.00 0.00 H new ATOM 0 HA LYS A 14 21.972 -3.888 6.106 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.806 -2.898 4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.475 -3.988 3.137 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.112 -5.854 3.979 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.559 -4.897 5.339 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.501 -3.262 3.752 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.046 -4.229 2.396 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.504 -5.730 4.480 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.584 -4.524 3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.545 -6.659 2.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.349 -5.504 1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 18.240 -6.673 2.357 1.00 0.00 H new ATOM 243 N GLU A 15 21.286 -6.394 6.021 1.00 0.00 N ATOM 244 CA GLU A 15 21.279 -7.822 6.318 1.00 0.00 C ATOM 245 C GLU A 15 21.826 -8.627 5.140 1.00 0.00 C ATOM 246 O GLU A 15 21.238 -8.649 4.059 1.00 0.00 O ATOM 247 CB GLU A 15 19.848 -8.263 6.659 1.00 0.00 C ATOM 248 CG GLU A 15 19.726 -8.639 8.138 1.00 0.00 C ATOM 249 CD GLU A 15 18.345 -9.225 8.407 1.00 0.00 C ATOM 250 OE1 GLU A 15 18.274 -10.225 9.104 1.00 0.00 O ATOM 251 OE2 GLU A 15 17.388 -8.705 7.859 1.00 0.00 O ATOM 0 H GLU A 15 20.478 -5.882 6.375 1.00 0.00 H new ATOM 0 HA GLU A 15 21.927 -8.010 7.174 1.00 0.00 H new ATOM 0 HB2 GLU A 15 19.151 -7.458 6.426 1.00 0.00 H new ATOM 0 HB3 GLU A 15 19.569 -9.115 6.039 1.00 0.00 H new ATOM 0 HG2 GLU A 15 20.497 -9.362 8.404 1.00 0.00 H new ATOM 0 HG3 GLU A 15 19.886 -7.759 8.761 1.00 0.00 H new ATOM 258 N ASN A 16 22.972 -9.262 5.363 1.00 0.00 N ATOM 259 CA ASN A 16 23.538 -10.180 4.382 1.00 0.00 C ATOM 260 C ASN A 16 23.868 -9.459 3.079 1.00 0.00 C ATOM 261 O ASN A 16 23.478 -9.911 2.003 1.00 0.00 O ATOM 262 CB ASN A 16 22.546 -11.307 4.086 1.00 0.00 C ATOM 263 CG ASN A 16 22.040 -11.912 5.391 1.00 0.00 C ATOM 264 OD1 ASN A 16 22.662 -11.740 6.440 1.00 0.00 O ATOM 265 ND2 ASN A 16 20.942 -12.616 5.389 1.00 0.00 N ATOM 0 H ASN A 16 23.526 -9.158 6.213 1.00 0.00 H new ATOM 0 HA ASN A 16 24.457 -10.590 4.802 1.00 0.00 H new ATOM 0 HB2 ASN A 16 21.708 -10.922 3.505 1.00 0.00 H new ATOM 0 HB3 ASN A 16 23.026 -12.076 3.481 1.00 0.00 H new ATOM 0 HD21 ASN A 16 20.597 -13.025 6.257 1.00 0.00 H new ATOM 0 HD22 ASN A 16 20.428 -12.757 4.519 1.00 0.00 H new ATOM 272 N GLU A 17 24.504 -8.294 3.183 1.00 0.00 N ATOM 273 CA GLU A 17 24.842 -7.498 2.006 1.00 0.00 C ATOM 274 C GLU A 17 26.348 -7.288 1.891 1.00 0.00 C ATOM 275 O GLU A 17 27.054 -7.189 2.894 1.00 0.00 O ATOM 276 CB GLU A 17 24.125 -6.145 2.083 1.00 0.00 C ATOM 277 CG GLU A 17 22.615 -6.289 1.851 1.00 0.00 C ATOM 278 CD GLU A 17 22.084 -5.244 0.873 1.00 0.00 C ATOM 279 OE1 GLU A 17 20.937 -4.856 1.022 1.00 0.00 O ATOM 280 OE2 GLU A 17 22.807 -4.882 -0.041 1.00 0.00 O ATOM 0 H GLU A 17 24.795 -7.881 4.069 1.00 0.00 H new ATOM 0 HA GLU A 17 24.514 -8.038 1.118 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.302 -5.695 3.060 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.545 -5.468 1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.401 -7.286 1.467 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.091 -6.194 2.802 1.00 0.00 H new ATOM 287 N LYS A 18 26.844 -7.384 0.660 1.00 0.00 N ATOM 288 CA LYS A 18 28.275 -7.284 0.394 1.00 0.00 C ATOM 289 C LYS A 18 28.683 -5.822 0.230 1.00 0.00 C ATOM 290 O LYS A 18 28.125 -5.139 -0.629 1.00 0.00 O ATOM 291 CB LYS A 18 28.608 -8.045 -0.891 1.00 0.00 C ATOM 292 CG LYS A 18 28.239 -9.523 -0.737 1.00 0.00 C ATOM 293 CD LYS A 18 29.080 -10.176 0.366 1.00 0.00 C ATOM 294 CE LYS A 18 29.253 -11.671 0.084 1.00 0.00 C ATOM 295 NZ LYS A 18 30.287 -11.848 -0.975 1.00 0.00 N ATOM 0 H LYS A 18 26.272 -7.532 -0.172 1.00 0.00 H new ATOM 0 HA LYS A 18 28.820 -7.714 1.234 1.00 0.00 H new ATOM 0 HB2 LYS A 18 28.064 -7.612 -1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.670 -7.949 -1.115 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.180 -9.616 -0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.399 -10.044 -1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 18 30.056 -9.694 0.423 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.598 -10.034 1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.551 -12.194 0.993 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.306 -12.106 -0.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.608 -12.837 -0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.880 -11.606 -1.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 31.096 -11.224 -0.778 1.00 0.00 H new ATOM 309 N PRO A 19 29.714 -5.356 0.888 1.00 0.00 N ATOM 310 CA PRO A 19 30.203 -3.969 0.652 1.00 0.00 C ATOM 311 C PRO A 19 30.589 -3.757 -0.807 1.00 0.00 C ATOM 312 O PRO A 19 31.543 -4.376 -1.279 1.00 0.00 O ATOM 313 CB PRO A 19 31.411 -3.804 1.585 1.00 0.00 C ATOM 314 CG PRO A 19 31.381 -4.945 2.552 1.00 0.00 C ATOM 315 CD PRO A 19 30.423 -6.007 2.004 1.00 0.00 C ATOM 0 HA PRO A 19 29.432 -3.227 0.859 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.340 -3.806 1.015 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.363 -2.851 2.112 1.00 0.00 H new ATOM 0 HG2 PRO A 19 32.380 -5.363 2.679 1.00 0.00 H new ATOM 0 HG3 PRO A 19 31.051 -4.604 3.533 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.967 -6.888 1.663 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.725 -6.340 2.772 1.00 0.00 H new ATOM 323 N ILE A 20 30.062 -2.696 -1.414 1.00 0.00 N ATOM 324 CA ILE A 20 30.475 -2.323 -2.766 1.00 0.00 C ATOM 325 C ILE A 20 30.522 -0.806 -2.943 1.00 0.00 C ATOM 326 O ILE A 20 30.278 -0.058 -1.995 1.00 0.00 O ATOM 327 CB ILE A 20 29.578 -3.045 -3.790 1.00 0.00 C ATOM 328 CG1 ILE A 20 30.384 -3.384 -5.046 1.00 0.00 C ATOM 329 CG2 ILE A 20 28.327 -2.266 -4.230 1.00 0.00 C ATOM 330 CD1 ILE A 20 29.655 -4.451 -5.867 1.00 0.00 C ATOM 0 H ILE A 20 29.358 -2.086 -0.999 1.00 0.00 H new ATOM 0 HA ILE A 20 31.499 -2.653 -2.943 1.00 0.00 H new ATOM 0 HB ILE A 20 29.229 -3.936 -3.267 1.00 0.00 H new ATOM 0 HG12 ILE A 20 30.529 -2.487 -5.648 1.00 0.00 H new ATOM 0 HG13 ILE A 20 31.374 -3.743 -4.766 1.00 0.00 H new ATOM 0 HG21 ILE A 20 27.764 -2.859 -4.950 1.00 0.00 H new ATOM 0 HG22 ILE A 20 27.702 -2.061 -3.361 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.628 -1.325 -4.691 1.00 0.00 H new ATOM 0 HD11 ILE A 20 30.237 -4.685 -6.758 1.00 0.00 H new ATOM 0 HD12 ILE A 20 29.533 -5.352 -5.266 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.675 -4.077 -6.162 1.00 0.00 H new ATOM 342 N GLY A 21 30.842 -0.368 -4.157 1.00 0.00 N ATOM 343 CA GLY A 21 30.876 1.050 -4.503 1.00 0.00 C ATOM 344 C GLY A 21 31.307 1.926 -3.332 1.00 0.00 C ATOM 345 O GLY A 21 31.962 1.452 -2.405 1.00 0.00 O ATOM 0 H GLY A 21 31.086 -0.987 -4.930 1.00 0.00 H new ATOM 0 HA2 GLY A 21 31.561 1.201 -5.337 1.00 0.00 H new ATOM 0 HA3 GLY A 21 29.888 1.362 -4.842 1.00 0.00 H new ATOM 349 N TYR A 22 31.152 3.239 -3.487 1.00 0.00 N ATOM 350 CA TYR A 22 31.633 4.186 -2.485 1.00 0.00 C ATOM 351 C TYR A 22 30.614 5.304 -2.281 1.00 0.00 C ATOM 352 O TYR A 22 29.772 5.557 -3.145 1.00 0.00 O ATOM 353 CB TYR A 22 32.986 4.754 -2.933 1.00 0.00 C ATOM 354 CG TYR A 22 33.912 4.943 -1.751 1.00 0.00 C ATOM 355 CD1 TYR A 22 33.928 6.157 -1.053 1.00 0.00 C ATOM 356 CD2 TYR A 22 34.732 3.887 -1.338 1.00 0.00 C ATOM 357 CE1 TYR A 22 34.754 6.307 0.068 1.00 0.00 C ATOM 358 CE2 TYR A 22 35.566 4.042 -0.224 1.00 0.00 C ATOM 359 CZ TYR A 22 35.580 5.254 0.476 1.00 0.00 C ATOM 360 OH TYR A 22 36.403 5.405 1.574 1.00 0.00 O ATOM 0 H TYR A 22 30.699 3.670 -4.293 1.00 0.00 H new ATOM 0 HA TYR A 22 31.763 3.673 -1.532 1.00 0.00 H new ATOM 0 HB2 TYR A 22 33.446 4.080 -3.656 1.00 0.00 H new ATOM 0 HB3 TYR A 22 32.835 5.708 -3.438 1.00 0.00 H new ATOM 0 HD1 TYR A 22 33.304 6.976 -1.379 1.00 0.00 H new ATOM 0 HD2 TYR A 22 34.722 2.952 -1.879 1.00 0.00 H new ATOM 0 HE1 TYR A 22 34.753 7.236 0.618 1.00 0.00 H new ATOM 0 HE2 TYR A 22 36.198 3.227 0.095 1.00 0.00 H new ATOM 0 HH TYR A 22 36.908 4.578 1.720 1.00 0.00 H new ATOM 370 N CYS A 23 30.590 5.845 -1.067 1.00 0.00 N ATOM 371 CA CYS A 23 29.576 6.811 -0.656 1.00 0.00 C ATOM 372 C CYS A 23 30.207 7.771 0.353 1.00 0.00 C ATOM 373 O CYS A 23 31.431 7.842 0.468 1.00 0.00 O ATOM 374 CB CYS A 23 28.353 6.101 -0.057 1.00 0.00 C ATOM 375 SG CYS A 23 26.878 6.255 -1.095 1.00 0.00 S ATOM 0 H CYS A 23 31.272 5.627 -0.341 1.00 0.00 H new ATOM 0 HA CYS A 23 29.225 7.371 -1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.584 5.045 0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.144 6.516 0.929 1.00 0.00 H new ATOM 380 N ARG A 24 29.380 8.658 0.896 1.00 0.00 N ATOM 381 CA ARG A 24 29.855 9.767 1.719 1.00 0.00 C ATOM 382 C ARG A 24 30.235 9.293 3.118 1.00 0.00 C ATOM 383 O ARG A 24 30.061 8.117 3.438 1.00 0.00 O ATOM 384 CB ARG A 24 28.722 10.790 1.846 1.00 0.00 C ATOM 385 CG ARG A 24 27.415 10.036 2.100 1.00 0.00 C ATOM 386 CD ARG A 24 26.354 10.989 2.654 1.00 0.00 C ATOM 387 NE ARG A 24 25.110 10.262 2.875 1.00 0.00 N ATOM 388 CZ ARG A 24 25.055 9.234 3.717 1.00 0.00 C ATOM 389 NH1 ARG A 24 24.893 8.023 3.258 1.00 0.00 N ATOM 390 NH2 ARG A 24 25.182 9.432 5.001 1.00 0.00 N ATOM 0 H ARG A 24 28.367 8.630 0.780 1.00 0.00 H new ATOM 0 HA ARG A 24 30.736 10.202 1.247 1.00 0.00 H new ATOM 0 HB2 ARG A 24 28.926 11.482 2.664 1.00 0.00 H new ATOM 0 HB3 ARG A 24 28.645 11.386 0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 24 27.061 9.585 1.173 1.00 0.00 H new ATOM 0 HG3 ARG A 24 27.587 9.222 2.805 1.00 0.00 H new ATOM 0 HD2 ARG A 24 26.700 11.430 3.589 1.00 0.00 H new ATOM 0 HD3 ARG A 24 26.188 11.810 1.956 1.00 0.00 H new ATOM 0 HE ARG A 24 24.267 10.547 2.375 1.00 0.00 H new ATOM 0 HH11 ARG A 24 24.809 7.865 2.254 1.00 0.00 H new ATOM 0 HH12 ARG A 24 24.851 7.234 3.903 1.00 0.00 H new ATOM 0 HH21 ARG A 24 25.324 10.376 5.360 1.00 0.00 H new ATOM 0 HH22 ARG A 24 25.140 8.642 5.645 1.00 0.00 H new ATOM 404 N ASN A 25 31.023 10.127 3.791 1.00 0.00 N ATOM 405 CA ASN A 25 31.399 9.919 5.186 1.00 0.00 C ATOM 406 C ASN A 25 31.505 8.438 5.535 1.00 0.00 C ATOM 407 O ASN A 25 31.095 8.028 6.621 1.00 0.00 O ATOM 408 CB ASN A 25 30.373 10.576 6.110 1.00 0.00 C ATOM 409 CG ASN A 25 30.472 12.096 6.022 1.00 0.00 C ATOM 410 OD1 ASN A 25 31.572 12.647 5.994 1.00 0.00 O ATOM 411 ND2 ASN A 25 29.382 12.811 6.083 1.00 0.00 N ATOM 0 H ASN A 25 31.421 10.972 3.381 1.00 0.00 H new ATOM 0 HA ASN A 25 32.379 10.374 5.326 1.00 0.00 H new ATOM 0 HB2 ASN A 25 29.368 10.254 5.835 1.00 0.00 H new ATOM 0 HB3 ASN A 25 30.541 10.253 7.138 1.00 0.00 H new ATOM 0 HD21 ASN A 25 29.441 13.829 6.108 1.00 0.00 H new ATOM 0 HD22 ASN A 25 28.471 12.352 6.106 1.00 0.00 H new ATOM 418 N GLY A 26 32.316 7.717 4.768 1.00 0.00 N ATOM 419 CA GLY A 26 32.637 6.333 5.099 1.00 0.00 C ATOM 420 C GLY A 26 31.659 5.369 4.437 1.00 0.00 C ATOM 421 O GLY A 26 31.978 4.198 4.230 1.00 0.00 O ATOM 0 H GLY A 26 32.761 8.065 3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.653 6.105 4.776 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.609 6.199 6.180 1.00 0.00 H new ATOM 425 N LYS A 27 30.429 5.823 4.218 1.00 0.00 N ATOM 426 CA LYS A 27 29.383 4.906 3.783 1.00 0.00 C ATOM 427 C LYS A 27 29.647 4.505 2.335 1.00 0.00 C ATOM 428 O LYS A 27 30.296 5.253 1.603 1.00 0.00 O ATOM 429 CB LYS A 27 27.990 5.531 3.936 1.00 0.00 C ATOM 430 CG LYS A 27 27.934 6.516 5.113 1.00 0.00 C ATOM 431 CD LYS A 27 26.633 6.344 5.900 1.00 0.00 C ATOM 432 CE LYS A 27 26.630 7.305 7.090 1.00 0.00 C ATOM 433 NZ LYS A 27 25.319 7.211 7.792 1.00 0.00 N ATOM 0 H LYS A 27 30.137 6.794 4.331 1.00 0.00 H new ATOM 0 HA LYS A 27 29.403 4.018 4.415 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.721 6.049 3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.252 4.743 4.086 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.787 6.353 5.771 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.008 7.538 4.742 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.776 6.542 5.256 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.539 5.315 6.248 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.441 7.058 7.775 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.801 8.326 6.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.923 8.164 7.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.663 6.635 7.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.455 6.768 8.723 1.00 0.00 H new ATOM 447 N LYS A 28 29.493 3.213 2.065 1.00 0.00 N ATOM 448 CA LYS A 28 29.765 2.638 0.750 1.00 0.00 C ATOM 449 C LYS A 28 28.477 2.038 0.203 1.00 0.00 C ATOM 450 O LYS A 28 27.625 1.636 0.993 1.00 0.00 O ATOM 451 CB LYS A 28 30.853 1.566 0.832 1.00 0.00 C ATOM 452 CG LYS A 28 31.972 2.062 1.749 1.00 0.00 C ATOM 453 CD LYS A 28 33.219 1.198 1.561 1.00 0.00 C ATOM 454 CE LYS A 28 34.307 1.670 2.528 1.00 0.00 C ATOM 455 NZ LYS A 28 35.567 0.921 2.267 1.00 0.00 N ATOM 0 H LYS A 28 29.175 2.532 2.754 1.00 0.00 H new ATOM 0 HA LYS A 28 30.124 3.423 0.084 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.436 0.635 1.216 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.247 1.353 -0.162 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.203 3.103 1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 28 31.646 2.024 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.981 0.150 1.745 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.574 1.269 0.533 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.476 2.740 2.406 1.00 0.00 H new ATOM 0 HE3 LYS A 28 33.985 1.513 3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 36.305 1.243 2.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 35.401 -0.096 2.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 35.876 1.092 1.289 1.00 0.00 H new ATOM 469 N CYS A 29 28.481 1.635 -1.064 1.00 0.00 N ATOM 470 CA CYS A 29 27.282 1.008 -1.611 1.00 0.00 C ATOM 471 C CYS A 29 27.419 -0.486 -1.379 1.00 0.00 C ATOM 472 O CYS A 29 28.291 -1.138 -1.939 1.00 0.00 O ATOM 473 CB CYS A 29 27.183 1.198 -3.127 1.00 0.00 C ATOM 474 SG CYS A 29 26.499 2.829 -3.504 1.00 0.00 S ATOM 0 H CYS A 29 29.266 1.725 -1.709 1.00 0.00 H new ATOM 0 HA CYS A 29 26.408 1.452 -1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.169 1.095 -3.580 1.00 0.00 H new ATOM 0 HB3 CYS A 29 26.551 0.421 -3.558 1.00 0.00 H new ATOM 0 HG CYS A 29 26.268 3.469 -2.396 1.00 0.00 H new ATOM 479 N CYS A 30 26.646 -1.029 -0.453 1.00 0.00 N ATOM 480 CA CYS A 30 26.673 -2.476 -0.317 1.00 0.00 C ATOM 481 C CYS A 30 25.683 -3.092 -1.294 1.00 0.00 C ATOM 482 O CYS A 30 24.472 -3.026 -1.086 1.00 0.00 O ATOM 483 CB CYS A 30 26.310 -2.859 1.116 1.00 0.00 C ATOM 484 SG CYS A 30 27.510 -2.150 2.275 1.00 0.00 S ATOM 0 H CYS A 30 26.026 -0.526 0.182 1.00 0.00 H new ATOM 0 HA CYS A 30 27.672 -2.850 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.308 -2.501 1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.293 -3.944 1.217 1.00 0.00 H new ATOM 489 N VAL A 31 26.214 -3.908 -2.198 1.00 0.00 N ATOM 490 CA VAL A 31 25.369 -4.616 -3.150 1.00 0.00 C ATOM 491 C VAL A 31 24.932 -5.922 -2.503 1.00 0.00 C ATOM 492 O VAL A 31 25.746 -6.802 -2.219 1.00 0.00 O ATOM 493 CB VAL A 31 26.134 -4.845 -4.461 1.00 0.00 C ATOM 494 CG1 VAL A 31 25.852 -6.223 -5.072 1.00 0.00 C ATOM 495 CG2 VAL A 31 25.724 -3.784 -5.485 1.00 0.00 C ATOM 0 H VAL A 31 27.213 -4.094 -2.291 1.00 0.00 H new ATOM 0 HA VAL A 31 24.483 -4.032 -3.402 1.00 0.00 H new ATOM 0 HB VAL A 31 27.196 -4.782 -4.222 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.418 -6.333 -5.997 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.151 -7.001 -4.369 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.787 -6.316 -5.285 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.268 -3.947 -6.416 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.653 -3.855 -5.673 1.00 0.00 H new ATOM 0 HG23 VAL A 31 25.959 -2.793 -5.096 1.00 0.00 H new ATOM 505 N ASN A 32 23.618 -6.054 -2.371 1.00 0.00 N ATOM 506 CA ASN A 32 23.046 -7.186 -1.660 1.00 0.00 C ATOM 507 C ASN A 32 23.627 -8.486 -2.206 1.00 0.00 C ATOM 508 O ASN A 32 23.916 -9.353 -1.398 1.00 0.00 O ATOM 509 CB ASN A 32 21.523 -7.149 -1.815 1.00 0.00 C ATOM 510 CG ASN A 32 20.836 -7.744 -0.591 1.00 0.00 C ATOM 511 OD1 ASN A 32 21.125 -8.879 -0.209 1.00 0.00 O ATOM 512 ND2 ASN A 32 20.046 -6.992 0.125 1.00 0.00 N ATOM 513 OXT ASN A 32 24.042 -8.472 -3.353 1.00 0.00 O ATOM 0 H ASN A 32 22.934 -5.396 -2.745 1.00 0.00 H new ATOM 0 HA ASN A 32 23.292 -7.130 -0.600 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.193 -6.120 -1.958 1.00 0.00 H new ATOM 0 HB3 ASN A 32 21.231 -7.704 -2.706 1.00 0.00 H new ATOM 0 HD21 ASN A 32 19.666 -7.343 1.004 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.809 -6.053 -0.194 1.00 0.00 H new