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 Single : A 11 LYS NZ :NH3+ -139:sc= -2.86! (180deg=-3.68!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0865) USER MOD Single : A 16 ASN : amide:sc= -2.04 K(o=-2,f=-0.37) 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= -3.01! K(o=-3!,f=-0.45) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -159:sc= 0.155 (180deg=-0.0125) USER MOD Single : A 29 CYS SG : rot 3:sc=-0.00952! USER MOD Single : A 32 ASN : amide:sc= -0.107 K(o=-0.11,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 21.274 -2.302 -4.143 1.00 0.00 N ATOM 103 CA GLY A 7 22.050 -2.124 -2.922 1.00 0.00 C ATOM 104 C GLY A 7 21.744 -0.773 -2.287 1.00 0.00 C ATOM 105 O GLY A 7 20.951 0.000 -2.825 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.820 -2.924 -2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 7 23.114 -2.194 -3.147 1.00 0.00 H new ATOM 109 N ARG A 8 22.493 -0.424 -1.246 1.00 0.00 N ATOM 110 CA ARG A 8 22.284 0.839 -0.544 1.00 0.00 C ATOM 111 C ARG A 8 23.612 1.371 -0.014 1.00 0.00 C ATOM 112 O ARG A 8 24.630 0.685 -0.107 1.00 0.00 O ATOM 113 CB ARG A 8 21.289 0.622 0.600 1.00 0.00 C ATOM 114 CG ARG A 8 21.748 -0.510 1.533 1.00 0.00 C ATOM 115 CD ARG A 8 22.350 0.051 2.826 1.00 0.00 C ATOM 116 NE ARG A 8 21.308 0.369 3.798 1.00 0.00 N ATOM 117 CZ ARG A 8 20.103 0.794 3.429 1.00 0.00 C ATOM 118 NH1 ARG A 8 19.861 2.072 3.326 1.00 0.00 N ATOM 119 NH2 ARG A 8 19.158 -0.071 3.173 1.00 0.00 N ATOM 0 H ARG A 8 23.249 -0.996 -0.870 1.00 0.00 H new ATOM 0 HA ARG A 8 21.875 1.578 -1.233 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.181 1.545 1.170 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.307 0.383 0.191 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.902 -1.154 1.772 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.486 -1.129 1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 8 23.041 -0.675 3.254 1.00 0.00 H new ATOM 0 HD3 ARG A 8 22.928 0.947 2.602 1.00 0.00 H new ATOM 0 HE ARG A 8 21.511 0.262 4.792 1.00 0.00 H new ATOM 0 HH11 ARG A 8 20.597 2.748 3.529 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.936 2.395 3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.345 -1.070 3.256 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.233 0.253 2.890 1.00 0.00 H new ATOM 133 N CYS A 9 23.622 2.604 0.489 1.00 0.00 N ATOM 134 CA CYS A 9 24.839 3.192 1.048 1.00 0.00 C ATOM 135 C CYS A 9 24.724 3.238 2.570 1.00 0.00 C ATOM 136 O CYS A 9 23.863 3.928 3.117 1.00 0.00 O ATOM 137 CB CYS A 9 25.075 4.600 0.479 1.00 0.00 C ATOM 138 SG CYS A 9 26.083 4.513 -1.025 1.00 0.00 S ATOM 0 H CYS A 9 22.805 3.214 0.521 1.00 0.00 H new ATOM 0 HA CYS A 9 25.694 2.575 0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.119 5.074 0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.574 5.221 1.223 1.00 0.00 H new ATOM 143 N ARG A 10 25.720 2.661 3.235 1.00 0.00 N ATOM 144 CA ARG A 10 25.864 2.773 4.684 1.00 0.00 C ATOM 145 C ARG A 10 27.272 2.348 5.095 1.00 0.00 C ATOM 146 O ARG A 10 27.911 1.551 4.406 1.00 0.00 O ATOM 147 CB ARG A 10 24.830 1.907 5.413 1.00 0.00 C ATOM 148 CG ARG A 10 23.442 2.559 5.397 1.00 0.00 C ATOM 149 CD ARG A 10 22.638 2.103 6.617 1.00 0.00 C ATOM 150 NE ARG A 10 23.151 2.770 7.808 1.00 0.00 N ATOM 151 CZ ARG A 10 23.007 2.241 9.019 1.00 0.00 C ATOM 152 NH1 ARG A 10 24.053 2.064 9.779 1.00 0.00 N ATOM 153 NH2 ARG A 10 21.813 1.999 9.485 1.00 0.00 N ATOM 0 H ARG A 10 26.448 2.104 2.787 1.00 0.00 H new ATOM 0 HA ARG A 10 25.696 3.813 4.964 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.778 0.926 4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 10 25.147 1.749 6.444 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.541 3.645 5.401 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.915 2.290 4.482 1.00 0.00 H new ATOM 0 HD2 ARG A 10 21.583 2.338 6.480 1.00 0.00 H new ATOM 0 HD3 ARG A 10 22.711 1.022 6.732 1.00 0.00 H new ATOM 0 HE ARG A 10 23.632 3.664 7.709 1.00 0.00 H new ATOM 0 HH11 ARG A 10 24.978 2.331 9.443 1.00 0.00 H new ATOM 0 HH12 ARG A 10 23.945 1.658 10.709 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.992 2.216 8.920 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.701 1.593 10.414 1.00 0.00 H new ATOM 167 N LYS A 11 27.667 2.722 6.309 1.00 0.00 N ATOM 168 CA LYS A 11 28.967 2.320 6.835 1.00 0.00 C ATOM 169 C LYS A 11 29.021 0.802 6.964 1.00 0.00 C ATOM 170 O LYS A 11 30.087 0.210 7.134 1.00 0.00 O ATOM 171 CB LYS A 11 29.191 2.949 8.211 1.00 0.00 C ATOM 172 CG LYS A 11 29.012 4.466 8.117 1.00 0.00 C ATOM 173 CD LYS A 11 29.375 5.108 9.458 1.00 0.00 C ATOM 174 CE LYS A 11 29.191 6.624 9.360 1.00 0.00 C ATOM 175 NZ LYS A 11 29.974 7.139 8.202 1.00 0.00 N ATOM 0 H LYS A 11 27.111 3.297 6.942 1.00 0.00 H new ATOM 0 HA LYS A 11 29.745 2.659 6.151 1.00 0.00 H new ATOM 0 HB2 LYS A 11 28.486 2.533 8.931 1.00 0.00 H new ATOM 0 HB3 LYS A 11 30.192 2.712 8.572 1.00 0.00 H new ATOM 0 HG2 LYS A 11 29.644 4.869 7.326 1.00 0.00 H new ATOM 0 HG3 LYS A 11 27.982 4.706 7.854 1.00 0.00 H new ATOM 0 HD2 LYS A 11 28.744 4.704 10.250 1.00 0.00 H new ATOM 0 HD3 LYS A 11 30.406 4.872 9.720 1.00 0.00 H new ATOM 0 HE2 LYS A 11 28.136 6.867 9.237 1.00 0.00 H new ATOM 0 HE3 LYS A 11 29.524 7.103 10.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 30.436 8.033 8.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 30.697 6.441 7.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 29.336 7.303 7.397 1.00 0.00 H new ATOM 189 N LYS A 12 27.842 0.191 6.912 1.00 0.00 N ATOM 190 CA LYS A 12 27.703 -1.259 6.973 1.00 0.00 C ATOM 191 C LYS A 12 26.733 -1.701 5.882 1.00 0.00 C ATOM 192 O LYS A 12 26.276 -0.872 5.095 1.00 0.00 O ATOM 193 CB LYS A 12 27.173 -1.660 8.353 1.00 0.00 C ATOM 194 CG LYS A 12 27.470 -3.135 8.636 1.00 0.00 C ATOM 195 CD LYS A 12 27.096 -3.451 10.085 1.00 0.00 C ATOM 196 CE LYS A 12 27.497 -4.890 10.418 1.00 0.00 C ATOM 197 NZ LYS A 12 27.442 -5.090 11.893 1.00 0.00 N ATOM 0 H LYS A 12 26.955 0.688 6.826 1.00 0.00 H new ATOM 0 HA LYS A 12 28.668 -1.741 6.816 1.00 0.00 H new ATOM 0 HB2 LYS A 12 27.633 -1.037 9.120 1.00 0.00 H new ATOM 0 HB3 LYS A 12 26.098 -1.484 8.401 1.00 0.00 H new ATOM 0 HG2 LYS A 12 26.904 -3.770 7.954 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.526 -3.346 8.466 1.00 0.00 H new ATOM 0 HD2 LYS A 12 27.598 -2.758 10.760 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.024 -3.319 10.231 1.00 0.00 H new ATOM 0 HE2 LYS A 12 26.827 -5.591 9.920 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.502 -5.094 10.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.714 -6.067 12.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 28.098 -4.430 12.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 26.475 -4.912 12.232 1.00 0.00 H new ATOM 211 N CYS A 13 26.596 -3.011 5.696 1.00 0.00 N ATOM 212 CA CYS A 13 25.783 -3.534 4.604 1.00 0.00 C ATOM 213 C CYS A 13 24.476 -4.113 5.130 1.00 0.00 C ATOM 214 O CYS A 13 24.460 -4.879 6.093 1.00 0.00 O ATOM 215 CB CYS A 13 26.574 -4.607 3.855 1.00 0.00 C ATOM 216 SG CYS A 13 28.123 -3.860 3.297 1.00 0.00 S ATOM 0 H CYS A 13 27.033 -3.723 6.281 1.00 0.00 H new ATOM 0 HA CYS A 13 25.539 -2.719 3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.773 -5.459 4.505 1.00 0.00 H new ATOM 0 HB3 CYS A 13 26.002 -4.981 3.006 1.00 0.00 H new ATOM 221 N LYS A 14 23.384 -3.602 4.573 1.00 0.00 N ATOM 222 CA LYS A 14 22.047 -3.988 5.006 1.00 0.00 C ATOM 223 C LYS A 14 21.982 -5.496 5.217 1.00 0.00 C ATOM 224 O LYS A 14 22.927 -6.222 4.906 1.00 0.00 O ATOM 225 CB LYS A 14 21.029 -3.500 3.969 1.00 0.00 C ATOM 226 CG LYS A 14 19.706 -4.265 4.060 1.00 0.00 C ATOM 227 CD LYS A 14 18.696 -3.642 3.096 1.00 0.00 C ATOM 228 CE LYS A 14 17.449 -4.525 3.012 1.00 0.00 C ATOM 229 NZ LYS A 14 16.725 -4.501 4.314 1.00 0.00 N ATOM 0 H LYS A 14 23.399 -2.917 3.818 1.00 0.00 H new ATOM 0 HA LYS A 14 21.806 -3.523 5.962 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.843 -2.436 4.116 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.447 -3.616 2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.862 -5.315 3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.322 -4.231 5.080 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.423 -2.643 3.436 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.142 -3.532 2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.795 -4.171 2.215 1.00 0.00 H new ATOM 0 HE3 LYS A 14 17.732 -5.547 2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.805 -4.974 4.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.289 -4.996 5.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.575 -3.515 4.610 1.00 0.00 H new ATOM 243 N GLU A 15 20.904 -5.949 5.847 1.00 0.00 N ATOM 244 CA GLU A 15 20.701 -7.371 6.102 1.00 0.00 C ATOM 245 C GLU A 15 21.247 -8.221 4.957 1.00 0.00 C ATOM 246 O GLU A 15 20.778 -8.134 3.821 1.00 0.00 O ATOM 247 CB GLU A 15 19.203 -7.625 6.301 1.00 0.00 C ATOM 248 CG GLU A 15 18.832 -7.569 7.786 1.00 0.00 C ATOM 249 CD GLU A 15 19.107 -6.184 8.364 1.00 0.00 C ATOM 250 OE1 GLU A 15 18.981 -6.035 9.567 1.00 0.00 O ATOM 251 OE2 GLU A 15 19.388 -5.281 7.593 1.00 0.00 O ATOM 0 H GLU A 15 20.154 -5.350 6.192 1.00 0.00 H new ATOM 0 HA GLU A 15 21.246 -7.657 7.002 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.628 -6.881 5.750 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.938 -8.600 5.892 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.778 -7.817 7.911 1.00 0.00 H new ATOM 0 HG3 GLU A 15 19.403 -8.317 8.336 1.00 0.00 H new ATOM 258 N ASN A 16 22.316 -8.953 5.250 1.00 0.00 N ATOM 259 CA ASN A 16 22.878 -9.910 4.303 1.00 0.00 C ATOM 260 C ASN A 16 23.288 -9.222 3.005 1.00 0.00 C ATOM 261 O ASN A 16 22.857 -9.628 1.926 1.00 0.00 O ATOM 262 CB ASN A 16 21.854 -11.001 3.982 1.00 0.00 C ATOM 263 CG ASN A 16 21.289 -11.589 5.272 1.00 0.00 C ATOM 264 OD1 ASN A 16 20.271 -12.281 5.245 1.00 0.00 O ATOM 265 ND2 ASN A 16 21.877 -11.332 6.407 1.00 0.00 N ATOM 0 H ASN A 16 22.813 -8.902 6.139 1.00 0.00 H new ATOM 0 HA ASN A 16 23.760 -10.353 4.765 1.00 0.00 H new ATOM 0 HB2 ASN A 16 21.047 -10.586 3.379 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.323 -11.787 3.390 1.00 0.00 H new ATOM 0 HD21 ASN A 16 21.494 -11.705 7.276 1.00 0.00 H new ATOM 0 HD22 ASN A 16 22.720 -10.758 6.426 1.00 0.00 H new ATOM 272 N GLU A 17 24.084 -8.162 3.114 1.00 0.00 N ATOM 273 CA GLU A 17 24.507 -7.405 1.939 1.00 0.00 C ATOM 274 C GLU A 17 26.028 -7.309 1.857 1.00 0.00 C ATOM 275 O GLU A 17 26.711 -7.246 2.880 1.00 0.00 O ATOM 276 CB GLU A 17 23.889 -6.004 2.001 1.00 0.00 C ATOM 277 CG GLU A 17 22.376 -6.037 1.747 1.00 0.00 C ATOM 278 CD GLU A 17 21.951 -4.968 0.741 1.00 0.00 C ATOM 279 OE1 GLU A 17 22.636 -3.963 0.646 1.00 0.00 O ATOM 280 OE2 GLU A 17 20.893 -5.123 0.153 1.00 0.00 O ATOM 0 H GLU A 17 24.448 -7.809 3.999 1.00 0.00 H new ATOM 0 HA GLU A 17 24.164 -7.924 1.044 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.084 -5.564 2.979 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.368 -5.362 1.261 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.090 -7.021 1.376 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.845 -5.885 2.687 1.00 0.00 H new ATOM 287 N LYS A 18 26.550 -7.522 0.652 1.00 0.00 N ATOM 288 CA LYS A 18 27.990 -7.516 0.422 1.00 0.00 C ATOM 289 C LYS A 18 28.488 -6.072 0.339 1.00 0.00 C ATOM 290 O LYS A 18 28.024 -5.328 -0.524 1.00 0.00 O ATOM 291 CB LYS A 18 28.290 -8.265 -0.884 1.00 0.00 C ATOM 292 CG LYS A 18 28.742 -9.704 -0.615 1.00 0.00 C ATOM 293 CD LYS A 18 27.653 -10.481 0.134 1.00 0.00 C ATOM 294 CE LYS A 18 27.771 -11.978 -0.164 1.00 0.00 C ATOM 295 NZ LYS A 18 26.699 -12.721 0.557 1.00 0.00 N ATOM 0 H LYS A 18 25.993 -7.702 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 18 28.504 -8.014 1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.399 -8.274 -1.512 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.066 -7.736 -1.438 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.968 -10.202 -1.558 1.00 0.00 H new ATOM 0 HG3 LYS A 18 29.661 -9.699 -0.029 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.745 -10.308 1.206 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.669 -10.120 -0.164 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.689 -12.152 -1.237 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.750 -12.344 0.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 26.783 -13.737 0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 26.797 -12.565 1.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 25.768 -12.380 0.242 1.00 0.00 H new ATOM 309 N PRO A 19 29.498 -5.683 1.075 1.00 0.00 N ATOM 310 CA PRO A 19 30.099 -4.333 0.883 1.00 0.00 C ATOM 311 C PRO A 19 30.715 -4.191 -0.504 1.00 0.00 C ATOM 312 O PRO A 19 31.759 -4.789 -0.768 1.00 0.00 O ATOM 313 CB PRO A 19 31.150 -4.192 1.993 1.00 0.00 C ATOM 314 CG PRO A 19 30.986 -5.359 2.916 1.00 0.00 C ATOM 315 CD PRO A 19 30.077 -6.386 2.235 1.00 0.00 C ATOM 0 HA PRO A 19 29.349 -3.544 0.946 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.155 -4.175 1.570 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.015 -3.254 2.532 1.00 0.00 H new ATOM 0 HG2 PRO A 19 31.955 -5.802 3.144 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.552 -5.037 3.863 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.641 -7.264 1.921 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.298 -6.733 2.914 1.00 0.00 H new ATOM 323 N ILE A 20 30.295 -3.155 -1.226 1.00 0.00 N ATOM 324 CA ILE A 20 30.986 -2.751 -2.448 1.00 0.00 C ATOM 325 C ILE A 20 31.024 -1.231 -2.586 1.00 0.00 C ATOM 326 O ILE A 20 30.471 -0.499 -1.766 1.00 0.00 O ATOM 327 CB ILE A 20 30.391 -3.425 -3.696 1.00 0.00 C ATOM 328 CG1 ILE A 20 29.258 -2.636 -4.369 1.00 0.00 C ATOM 329 CG2 ILE A 20 29.818 -4.799 -3.334 1.00 0.00 C ATOM 330 CD1 ILE A 20 29.157 -3.046 -5.841 1.00 0.00 C ATOM 0 H ILE A 20 29.485 -2.583 -0.988 1.00 0.00 H new ATOM 0 HA ILE A 20 32.016 -3.098 -2.367 1.00 0.00 H new ATOM 0 HB ILE A 20 31.224 -3.488 -4.396 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.313 -2.830 -3.861 1.00 0.00 H new ATOM 0 HG13 ILE A 20 29.449 -1.566 -4.290 1.00 0.00 H new ATOM 0 HG21 ILE A 20 29.400 -5.265 -4.226 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.611 -5.430 -2.933 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.035 -4.681 -2.585 1.00 0.00 H new ATOM 0 HD11 ILE A 20 28.353 -2.487 -6.320 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.099 -2.830 -6.344 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.946 -4.113 -5.908 1.00 0.00 H new ATOM 342 N GLY A 21 31.561 -0.794 -3.722 1.00 0.00 N ATOM 343 CA GLY A 21 31.411 0.584 -4.174 1.00 0.00 C ATOM 344 C GLY A 21 31.656 1.573 -3.039 1.00 0.00 C ATOM 345 O GLY A 21 32.107 1.174 -1.967 1.00 0.00 O ATOM 0 H GLY A 21 32.109 -1.382 -4.351 1.00 0.00 H new ATOM 0 HA2 GLY A 21 32.111 0.780 -4.986 1.00 0.00 H new ATOM 0 HA3 GLY A 21 30.408 0.730 -4.575 1.00 0.00 H new ATOM 349 N TYR A 22 31.642 2.862 -3.368 1.00 0.00 N ATOM 350 CA TYR A 22 32.047 3.901 -2.424 1.00 0.00 C ATOM 351 C TYR A 22 30.977 4.990 -2.358 1.00 0.00 C ATOM 352 O TYR A 22 30.078 5.034 -3.198 1.00 0.00 O ATOM 353 CB TYR A 22 33.397 4.483 -2.867 1.00 0.00 C ATOM 354 CG TYR A 22 34.326 4.665 -1.688 1.00 0.00 C ATOM 355 CD1 TYR A 22 34.409 5.902 -1.038 1.00 0.00 C ATOM 356 CD2 TYR A 22 35.141 3.603 -1.278 1.00 0.00 C ATOM 357 CE1 TYR A 22 35.267 6.060 0.057 1.00 0.00 C ATOM 358 CE2 TYR A 22 36.002 3.762 -0.186 1.00 0.00 C ATOM 359 CZ TYR A 22 36.060 4.989 0.487 1.00 0.00 C ATOM 360 OH TYR A 22 36.908 5.145 1.564 1.00 0.00 O ATOM 0 H TYR A 22 31.354 3.213 -4.282 1.00 0.00 H new ATOM 0 HA TYR A 22 32.157 3.475 -1.427 1.00 0.00 H new ATOM 0 HB2 TYR A 22 33.859 3.821 -3.599 1.00 0.00 H new ATOM 0 HB3 TYR A 22 33.239 5.442 -3.360 1.00 0.00 H new ATOM 0 HD1 TYR A 22 33.812 6.734 -1.381 1.00 0.00 H new ATOM 0 HD2 TYR A 22 35.105 2.661 -1.805 1.00 0.00 H new ATOM 0 HE1 TYR A 22 35.317 7.009 0.571 1.00 0.00 H new ATOM 0 HE2 TYR A 22 36.622 2.939 0.138 1.00 0.00 H new ATOM 0 HH TYR A 22 37.384 4.305 1.730 1.00 0.00 H new ATOM 370 N CYS A 23 30.973 5.738 -1.258 1.00 0.00 N ATOM 371 CA CYS A 23 29.886 6.663 -0.947 1.00 0.00 C ATOM 372 C CYS A 23 30.418 7.743 -0.003 1.00 0.00 C ATOM 373 O CYS A 23 31.625 7.825 0.231 1.00 0.00 O ATOM 374 CB CYS A 23 28.703 5.905 -0.328 1.00 0.00 C ATOM 375 SG CYS A 23 27.133 6.238 -1.168 1.00 0.00 S ATOM 0 H CYS A 23 31.718 5.721 -0.561 1.00 0.00 H new ATOM 0 HA CYS A 23 29.523 7.138 -1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.907 4.835 -0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.612 6.180 0.723 1.00 0.00 H new ATOM 380 N ARG A 24 29.534 8.623 0.459 1.00 0.00 N ATOM 381 CA ARG A 24 29.933 9.773 1.267 1.00 0.00 C ATOM 382 C ARG A 24 30.244 9.350 2.701 1.00 0.00 C ATOM 383 O ARG A 24 30.219 8.156 2.998 1.00 0.00 O ATOM 384 CB ARG A 24 28.805 10.809 1.296 1.00 0.00 C ATOM 385 CG ARG A 24 28.792 11.649 0.016 1.00 0.00 C ATOM 386 CD ARG A 24 28.313 10.822 -1.178 1.00 0.00 C ATOM 387 NE ARG A 24 27.883 11.711 -2.254 1.00 0.00 N ATOM 388 CZ ARG A 24 26.620 11.756 -2.668 1.00 0.00 C ATOM 389 NH1 ARG A 24 26.110 12.878 -3.096 1.00 0.00 N ATOM 390 NH2 ARG A 24 25.908 10.662 -2.703 1.00 0.00 N ATOM 0 H ARG A 24 28.531 8.561 0.287 1.00 0.00 H new ATOM 0 HA ARG A 24 30.828 10.204 0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 24 27.846 10.304 1.412 1.00 0.00 H new ATOM 0 HB3 ARG A 24 28.929 11.461 2.161 1.00 0.00 H new ATOM 0 HG2 ARG A 24 28.140 12.512 0.150 1.00 0.00 H new ATOM 0 HG3 ARG A 24 29.793 12.033 -0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 24 29.116 10.173 -1.529 1.00 0.00 H new ATOM 0 HD3 ARG A 24 27.489 10.175 -0.877 1.00 0.00 H new ATOM 0 HE ARG A 24 28.572 12.316 -2.701 1.00 0.00 H new ATOM 0 HH11 ARG A 24 26.680 13.723 -3.114 1.00 0.00 H new ATOM 0 HH12 ARG A 24 25.141 12.910 -3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 24 26.321 9.775 -2.413 1.00 0.00 H new ATOM 0 HH22 ARG A 24 24.939 10.694 -3.020 1.00 0.00 H new ATOM 404 N ASN A 25 30.942 10.248 3.392 1.00 0.00 N ATOM 405 CA ASN A 25 31.246 10.105 4.814 1.00 0.00 C ATOM 406 C ASN A 25 31.416 8.645 5.224 1.00 0.00 C ATOM 407 O ASN A 25 30.977 8.261 6.307 1.00 0.00 O ATOM 408 CB ASN A 25 30.148 10.747 5.669 1.00 0.00 C ATOM 409 CG ASN A 25 29.527 11.942 4.955 1.00 0.00 C ATOM 410 OD1 ASN A 25 28.372 12.278 5.212 1.00 0.00 O ATOM 411 ND2 ASN A 25 30.227 12.614 4.083 1.00 0.00 N ATOM 0 H ASN A 25 31.316 11.102 2.978 1.00 0.00 H new ATOM 0 HA ASN A 25 32.193 10.617 4.985 1.00 0.00 H new ATOM 0 HB2 ASN A 25 29.376 10.010 5.890 1.00 0.00 H new ATOM 0 HB3 ASN A 25 30.566 11.066 6.624 1.00 0.00 H new ATOM 0 HD21 ASN A 25 29.817 13.421 3.612 1.00 0.00 H new ATOM 0 HD22 ASN A 25 31.185 12.333 3.872 1.00 0.00 H new ATOM 418 N GLY A 26 32.311 7.941 4.538 1.00 0.00 N ATOM 419 CA GLY A 26 32.661 6.584 4.939 1.00 0.00 C ATOM 420 C GLY A 26 31.720 5.565 4.307 1.00 0.00 C ATOM 421 O GLY A 26 32.050 4.383 4.220 1.00 0.00 O ATOM 0 H GLY A 26 32.802 8.283 3.712 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.688 6.368 4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.617 6.500 6.025 1.00 0.00 H new ATOM 425 N LYS A 27 30.492 5.988 4.027 1.00 0.00 N ATOM 426 CA LYS A 27 29.469 5.034 3.616 1.00 0.00 C ATOM 427 C LYS A 27 29.786 4.511 2.219 1.00 0.00 C ATOM 428 O LYS A 27 30.528 5.154 1.475 1.00 0.00 O ATOM 429 CB LYS A 27 28.081 5.684 3.661 1.00 0.00 C ATOM 430 CG LYS A 27 28.021 6.714 4.792 1.00 0.00 C ATOM 431 CD LYS A 27 26.564 7.001 5.160 1.00 0.00 C ATOM 432 CE LYS A 27 26.537 7.888 6.405 1.00 0.00 C ATOM 433 NZ LYS A 27 25.125 8.099 6.830 1.00 0.00 N ATOM 0 H LYS A 27 30.186 6.960 4.075 1.00 0.00 H new ATOM 0 HA LYS A 27 29.464 4.192 4.308 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.865 6.166 2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.318 4.921 3.812 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.558 6.341 5.664 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.515 7.635 4.483 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.056 7.496 4.332 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.032 6.069 5.349 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.105 7.422 7.210 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.012 8.846 6.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.104 8.702 7.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.597 8.561 6.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.687 7.181 7.048 1.00 0.00 H new ATOM 447 N LYS A 28 29.551 3.217 2.030 1.00 0.00 N ATOM 448 CA LYS A 28 29.913 2.531 0.794 1.00 0.00 C ATOM 449 C LYS A 28 28.632 2.008 0.156 1.00 0.00 C ATOM 450 O LYS A 28 27.744 1.597 0.901 1.00 0.00 O ATOM 451 CB LYS A 28 30.860 1.374 1.119 1.00 0.00 C ATOM 452 CG LYS A 28 31.834 1.821 2.212 1.00 0.00 C ATOM 453 CD LYS A 28 32.878 0.729 2.448 1.00 0.00 C ATOM 454 CE LYS A 28 33.600 0.977 3.776 1.00 0.00 C ATOM 455 NZ LYS A 28 34.382 2.243 3.694 1.00 0.00 N ATOM 0 H LYS A 28 29.107 2.617 2.725 1.00 0.00 H new ATOM 0 HA LYS A 28 30.418 3.208 0.105 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.293 0.505 1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.408 1.073 0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.324 2.749 1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 28 31.292 2.025 3.135 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.397 -0.249 2.463 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.597 0.718 1.629 1.00 0.00 H new ATOM 0 HE2 LYS A 28 32.876 1.037 4.589 1.00 0.00 H new ATOM 0 HE3 LYS A 28 34.264 0.142 4.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 35.129 2.237 4.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 34.814 2.324 2.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 33.750 3.053 3.855 1.00 0.00 H new ATOM 469 N CYS A 29 28.694 1.596 -1.106 1.00 0.00 N ATOM 470 CA CYS A 29 27.538 0.928 -1.690 1.00 0.00 C ATOM 471 C CYS A 29 27.704 -0.565 -1.463 1.00 0.00 C ATOM 472 O CYS A 29 28.320 -1.259 -2.269 1.00 0.00 O ATOM 473 CB CYS A 29 27.427 1.193 -3.192 1.00 0.00 C ATOM 474 SG CYS A 29 26.626 2.795 -3.440 1.00 0.00 S ATOM 0 H CYS A 29 29.499 1.706 -1.723 1.00 0.00 H new ATOM 0 HA CYS A 29 26.633 1.311 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.416 1.190 -3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 29 26.850 0.403 -3.673 1.00 0.00 H new ATOM 0 HG CYS A 29 26.398 3.349 -2.286 1.00 0.00 H new ATOM 479 N CYS A 30 26.885 -1.074 -0.552 1.00 0.00 N ATOM 480 CA CYS A 30 26.783 -2.513 -0.384 1.00 0.00 C ATOM 481 C CYS A 30 25.795 -3.062 -1.404 1.00 0.00 C ATOM 482 O CYS A 30 24.583 -2.960 -1.211 1.00 0.00 O ATOM 483 CB CYS A 30 26.318 -2.842 1.036 1.00 0.00 C ATOM 484 SG CYS A 30 27.512 -2.234 2.257 1.00 0.00 S ATOM 0 H CYS A 30 26.293 -0.523 0.070 1.00 0.00 H new ATOM 0 HA CYS A 30 27.759 -2.972 -0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.342 -2.391 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.197 -3.920 1.144 1.00 0.00 H new ATOM 489 N VAL A 31 26.309 -3.918 -2.280 1.00 0.00 N ATOM 490 CA VAL A 31 25.461 -4.610 -3.243 1.00 0.00 C ATOM 491 C VAL A 31 24.959 -5.880 -2.565 1.00 0.00 C ATOM 492 O VAL A 31 25.716 -6.820 -2.322 1.00 0.00 O ATOM 493 CB VAL A 31 26.259 -4.904 -4.523 1.00 0.00 C ATOM 494 CG1 VAL A 31 25.887 -6.241 -5.181 1.00 0.00 C ATOM 495 CG2 VAL A 31 26.094 -3.751 -5.520 1.00 0.00 C ATOM 0 H VAL A 31 27.301 -4.148 -2.343 1.00 0.00 H new ATOM 0 HA VAL A 31 24.608 -4.002 -3.544 1.00 0.00 H new ATOM 0 HB VAL A 31 27.304 -4.992 -4.227 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.488 -6.384 -6.079 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.078 -7.056 -4.483 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.831 -6.233 -5.449 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.663 -3.968 -6.424 1.00 0.00 H new ATOM 0 HG22 VAL A 31 25.040 -3.637 -5.773 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.462 -2.828 -5.073 1.00 0.00 H new ATOM 505 N ASN A 32 23.638 -5.951 -2.465 1.00 0.00 N ATOM 506 CA ASN A 32 22.976 -7.052 -1.778 1.00 0.00 C ATOM 507 C ASN A 32 23.615 -8.384 -2.156 1.00 0.00 C ATOM 508 O ASN A 32 23.832 -8.586 -3.339 1.00 0.00 O ATOM 509 CB ASN A 32 21.492 -7.059 -2.152 1.00 0.00 C ATOM 510 CG ASN A 32 20.737 -8.027 -1.248 1.00 0.00 C ATOM 511 OD1 ASN A 32 20.604 -9.205 -1.581 1.00 0.00 O ATOM 512 ND2 ASN A 32 20.276 -7.612 -0.099 1.00 0.00 N ATOM 513 OXT ASN A 32 24.095 -9.056 -1.257 1.00 0.00 O ATOM 0 H ASN A 32 23.001 -5.255 -2.853 1.00 0.00 H new ATOM 0 HA ASN A 32 23.083 -6.915 -0.702 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.078 -6.056 -2.053 1.00 0.00 H new ATOM 0 HB3 ASN A 32 21.372 -7.352 -3.195 1.00 0.00 H new ATOM 0 HD21 ASN A 32 19.804 -8.264 0.527 1.00 0.00 H new ATOM 0 HD22 ASN A 32 20.388 -6.635 0.173 1.00 0.00 H new