USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 204 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 15 CYS SG : rot 140:sc= 0.216 USER MOD Set 1.2: A 17 LYS NZ :NH3+ -143:sc= -2.02 (180deg=-0.799) USER MOD Set 1.3: A 18 CYS SG : rot -48:sc= -0.0336 USER MOD Set 1.4: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.5: A 31 HIS : no HE2:sc= -0.155 X(o=-4.6,f=-5.1!) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -2.66 K(o=-4.6,f=-3.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -113:sc= -0.379 (180deg=-0.769) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.291 K(o=0.29,f=-10!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.107) USER MOD Single : A 27 ASN : amide:sc= -0.159 K(o=-0.16,f=-2.1!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0604 K(o=-0.06,f=-1.4!) USER MOD Single : A 33 LYS NZ :NH3+ -170:sc= 0.0675 (180deg=0.0391) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.702 -7.231 -1.115 1.00 0.00 N ATOM 103 CA LYS A 11 -6.799 -6.124 -0.820 1.00 0.00 C ATOM 104 C LYS A 11 -6.777 -5.119 -1.967 1.00 0.00 C ATOM 105 O LYS A 11 -5.857 -5.094 -2.785 1.00 0.00 O ATOM 106 CB LYS A 11 -5.385 -6.648 -0.560 1.00 0.00 C ATOM 107 CG LYS A 11 -5.305 -7.637 0.590 1.00 0.00 C ATOM 108 CD LYS A 11 -5.159 -6.928 1.926 1.00 0.00 C ATOM 109 CE LYS A 11 -5.322 -7.893 3.090 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.218 -8.890 3.143 1.00 0.00 N ATOM 0 HA LYS A 11 -7.163 -5.619 0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.011 -7.126 -1.466 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.727 -5.805 -0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.202 -8.256 0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.458 -8.306 0.438 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.180 -6.452 1.981 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.904 -6.136 2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.351 -7.333 4.025 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.276 -8.412 3.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.366 -9.529 3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.206 -9.442 2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.309 -8.396 3.254 1.00 0.00 H new ATOM 124 N PRO A 12 -7.813 -4.269 -2.031 1.00 0.00 N ATOM 125 CA PRO A 12 -7.934 -3.245 -3.073 1.00 0.00 C ATOM 126 C PRO A 12 -6.904 -2.132 -2.914 1.00 0.00 C ATOM 127 O PRO A 12 -6.557 -1.452 -3.880 1.00 0.00 O ATOM 128 CB PRO A 12 -9.349 -2.698 -2.869 1.00 0.00 C ATOM 129 CG PRO A 12 -9.655 -2.962 -1.435 1.00 0.00 C ATOM 130 CD PRO A 12 -8.945 -4.242 -1.090 1.00 0.00 C ATOM 0 HA PRO A 12 -7.759 -3.653 -4.069 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.398 -1.633 -3.094 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.064 -3.196 -3.524 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.310 -2.142 -0.805 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.729 -3.056 -1.276 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.606 -4.247 -0.054 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.594 -5.108 -1.217 1.00 0.00 H new ATOM 138 N TYR A 13 -6.418 -1.952 -1.691 1.00 0.00 N ATOM 139 CA TYR A 13 -5.429 -0.920 -1.406 1.00 0.00 C ATOM 140 C TYR A 13 -4.088 -1.540 -1.027 1.00 0.00 C ATOM 141 O TYR A 13 -3.836 -1.840 0.141 1.00 0.00 O ATOM 142 CB TYR A 13 -5.920 -0.011 -0.278 1.00 0.00 C ATOM 143 CG TYR A 13 -7.088 0.865 -0.671 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.884 2.088 -1.300 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.395 0.470 -0.415 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.948 2.892 -1.660 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.465 1.267 -0.773 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.237 2.477 -1.395 1.00 0.00 C ATOM 149 OH TYR A 13 -10.299 3.274 -1.754 1.00 0.00 O ATOM 0 H TYR A 13 -6.693 -2.508 -0.881 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.291 -0.325 -2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.209 -0.627 0.574 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.096 0.622 0.051 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.876 2.415 -1.511 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.578 -0.476 0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.772 3.840 -2.146 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.475 0.944 -0.567 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.138 2.836 -1.498 1.00 0.00 H new ATOM 159 N LYS A 14 -3.229 -1.730 -2.023 1.00 0.00 N ATOM 160 CA LYS A 14 -1.911 -2.313 -1.797 1.00 0.00 C ATOM 161 C LYS A 14 -0.819 -1.258 -1.933 1.00 0.00 C ATOM 162 O LYS A 14 -1.038 -0.193 -2.512 1.00 0.00 O ATOM 163 CB LYS A 14 -1.660 -3.454 -2.785 1.00 0.00 C ATOM 164 CG LYS A 14 -1.472 -2.988 -4.218 1.00 0.00 C ATOM 165 CD LYS A 14 -1.775 -4.098 -5.210 1.00 0.00 C ATOM 166 CE LYS A 14 -1.648 -3.612 -6.646 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.253 -3.206 -6.972 1.00 0.00 N ATOM 0 H LYS A 14 -3.422 -1.489 -2.995 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.885 -2.708 -0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.774 -4.006 -2.472 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.499 -4.149 -2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.124 -2.137 -4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.447 -2.643 -4.358 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.092 -4.931 -5.045 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.784 -4.474 -5.040 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.965 -4.402 -7.326 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.319 -2.767 -6.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.219 -2.179 -7.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.374 -3.452 -6.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.062 -3.703 -7.830 1.00 0.00 H new ATOM 181 N CYS A 15 0.359 -1.560 -1.398 1.00 0.00 N ATOM 182 CA CYS A 15 1.487 -0.638 -1.461 1.00 0.00 C ATOM 183 C CYS A 15 2.625 -1.227 -2.290 1.00 0.00 C ATOM 184 O CYS A 15 2.814 -2.442 -2.327 1.00 0.00 O ATOM 185 CB CYS A 15 1.984 -0.310 -0.052 1.00 0.00 C ATOM 186 SG CYS A 15 3.217 1.030 0.009 1.00 0.00 S ATOM 0 H CYS A 15 0.558 -2.437 -0.916 1.00 0.00 H new ATOM 0 HA CYS A 15 1.148 0.280 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.131 -0.033 0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.418 -1.208 0.387 1.00 0.00 H new ATOM 0 HG CYS A 15 2.981 1.790 1.037 1.00 0.00 H new ATOM 191 N GLU A 16 3.380 -0.356 -2.952 1.00 0.00 N ATOM 192 CA GLU A 16 4.499 -0.790 -3.780 1.00 0.00 C ATOM 193 C GLU A 16 5.829 -0.521 -3.082 1.00 0.00 C ATOM 194 O GLU A 16 6.797 -1.262 -3.256 1.00 0.00 O ATOM 195 CB GLU A 16 4.468 -0.078 -5.134 1.00 0.00 C ATOM 196 CG GLU A 16 3.360 -0.566 -6.053 1.00 0.00 C ATOM 197 CD GLU A 16 3.418 -2.062 -6.291 1.00 0.00 C ATOM 198 OE1 GLU A 16 4.531 -2.627 -6.247 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.351 -2.668 -6.523 1.00 0.00 O ATOM 0 H GLU A 16 3.237 0.654 -2.931 1.00 0.00 H new ATOM 0 HA GLU A 16 4.403 -1.864 -3.940 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.347 0.993 -4.969 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.428 -0.218 -5.631 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.394 -0.308 -5.620 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.430 -0.047 -7.009 1.00 0.00 H new ATOM 206 N LYS A 17 5.870 0.546 -2.291 1.00 0.00 N ATOM 207 CA LYS A 17 7.080 0.916 -1.566 1.00 0.00 C ATOM 208 C LYS A 17 7.585 -0.250 -0.721 1.00 0.00 C ATOM 209 O LYS A 17 8.782 -0.539 -0.696 1.00 0.00 O ATOM 210 CB LYS A 17 6.813 2.129 -0.672 1.00 0.00 C ATOM 211 CG LYS A 17 7.065 3.459 -1.360 1.00 0.00 C ATOM 212 CD LYS A 17 6.561 4.624 -0.524 1.00 0.00 C ATOM 213 CE LYS A 17 5.116 4.963 -0.855 1.00 0.00 C ATOM 214 NZ LYS A 17 4.159 4.205 -0.002 1.00 0.00 N ATOM 0 H LYS A 17 5.078 1.170 -2.136 1.00 0.00 H new ATOM 0 HA LYS A 17 7.847 1.173 -2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.779 2.097 -0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.444 2.063 0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.133 3.578 -1.545 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.571 3.466 -2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.645 4.377 0.534 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.190 5.497 -0.698 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.954 6.032 -0.721 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.922 4.741 -1.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.325 3.941 -0.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.620 3.345 0.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.862 4.799 0.799 1.00 0.00 H new ATOM 228 N CYS A 18 6.666 -0.917 -0.032 1.00 0.00 N ATOM 229 CA CYS A 18 7.017 -2.052 0.813 1.00 0.00 C ATOM 230 C CYS A 18 6.523 -3.360 0.200 1.00 0.00 C ATOM 231 O CYS A 18 7.256 -4.346 0.140 1.00 0.00 O ATOM 232 CB CYS A 18 6.425 -1.876 2.212 1.00 0.00 C ATOM 233 SG CYS A 18 4.655 -1.445 2.222 1.00 0.00 S ATOM 0 H CYS A 18 5.671 -0.691 -0.042 1.00 0.00 H new ATOM 0 HA CYS A 18 8.104 -2.094 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.566 -2.800 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.981 -1.097 2.735 1.00 0.00 H new ATOM 0 HG CYS A 18 4.441 -0.471 1.388 1.00 0.00 H new ATOM 238 N GLY A 19 5.273 -3.359 -0.253 1.00 0.00 N ATOM 239 CA GLY A 19 4.702 -4.550 -0.855 1.00 0.00 C ATOM 240 C GLY A 19 3.682 -5.221 0.044 1.00 0.00 C ATOM 241 O GLY A 19 3.625 -6.449 0.121 1.00 0.00 O ATOM 0 H GLY A 19 4.646 -2.555 -0.214 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.230 -4.285 -1.801 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.500 -5.256 -1.084 1.00 0.00 H new ATOM 245 N LYS A 20 2.876 -4.416 0.727 1.00 0.00 N ATOM 246 CA LYS A 20 1.854 -4.938 1.626 1.00 0.00 C ATOM 247 C LYS A 20 0.457 -4.674 1.074 1.00 0.00 C ATOM 248 O LYS A 20 0.299 -4.010 0.050 1.00 0.00 O ATOM 249 CB LYS A 20 1.994 -4.306 3.013 1.00 0.00 C ATOM 250 CG LYS A 20 2.963 -5.042 3.922 1.00 0.00 C ATOM 251 CD LYS A 20 4.407 -4.733 3.564 1.00 0.00 C ATOM 252 CE LYS A 20 5.372 -5.652 4.297 1.00 0.00 C ATOM 253 NZ LYS A 20 5.478 -6.983 3.637 1.00 0.00 N ATOM 0 H LYS A 20 2.911 -3.398 0.675 1.00 0.00 H new ATOM 0 HA LYS A 20 1.995 -6.016 1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.327 -3.274 2.901 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.014 -4.275 3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.776 -4.761 4.958 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.790 -6.116 3.847 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.547 -4.840 2.488 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.631 -3.696 3.813 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.357 -5.187 4.337 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.039 -5.782 5.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.145 -7.581 4.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.543 -7.438 3.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.820 -6.861 2.663 1.00 0.00 H new ATOM 267 N GLY A 21 -0.555 -5.197 1.760 1.00 0.00 N ATOM 268 CA GLY A 21 -1.925 -5.005 1.323 1.00 0.00 C ATOM 269 C GLY A 21 -2.801 -4.409 2.407 1.00 0.00 C ATOM 270 O GLY A 21 -2.464 -4.469 3.590 1.00 0.00 O ATOM 0 H GLY A 21 -0.450 -5.750 2.611 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.937 -4.352 0.451 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.341 -5.963 1.010 1.00 0.00 H new ATOM 274 N TYR A 22 -3.927 -3.832 2.004 1.00 0.00 N ATOM 275 CA TYR A 22 -4.852 -3.218 2.949 1.00 0.00 C ATOM 276 C TYR A 22 -6.287 -3.298 2.437 1.00 0.00 C ATOM 277 O TYR A 22 -6.541 -3.148 1.243 1.00 0.00 O ATOM 278 CB TYR A 22 -4.468 -1.759 3.198 1.00 0.00 C ATOM 279 CG TYR A 22 -3.126 -1.592 3.873 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.963 -1.885 5.221 1.00 0.00 C ATOM 281 CD2 TYR A 22 -2.020 -1.141 3.163 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.739 -1.734 5.843 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.791 -0.989 3.776 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.656 -1.286 5.116 1.00 0.00 C ATOM 285 OH TYR A 22 0.566 -1.134 5.730 1.00 0.00 O ATOM 0 H TYR A 22 -4.222 -3.776 1.029 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.789 -3.768 3.888 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.455 -1.228 2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.236 -1.290 3.814 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.809 -2.237 5.793 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.123 -0.905 2.114 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.631 -1.965 6.892 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.059 -0.640 3.209 1.00 0.00 H new ATOM 0 HH TYR A 22 1.222 -0.811 5.077 1.00 0.00 H new ATOM 295 N ASN A 23 -7.222 -3.536 3.352 1.00 0.00 N ATOM 296 CA ASN A 23 -8.633 -3.636 2.994 1.00 0.00 C ATOM 297 C ASN A 23 -9.262 -2.252 2.868 1.00 0.00 C ATOM 298 O ASN A 23 -10.014 -1.983 1.932 1.00 0.00 O ATOM 299 CB ASN A 23 -9.388 -4.459 4.039 1.00 0.00 C ATOM 300 CG ASN A 23 -8.901 -4.190 5.450 1.00 0.00 C ATOM 301 OD1 ASN A 23 -8.280 -3.161 5.718 1.00 0.00 O ATOM 302 ND2 ASN A 23 -9.180 -5.116 6.359 1.00 0.00 N ATOM 0 H ASN A 23 -7.028 -3.663 4.345 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.703 -4.136 2.028 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.452 -4.233 3.976 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.274 -5.519 3.814 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.877 -4.990 7.325 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.697 -5.953 6.092 1.00 0.00 H new ATOM 309 N SER A 24 -8.948 -1.377 3.818 1.00 0.00 N ATOM 310 CA SER A 24 -9.485 -0.021 3.816 1.00 0.00 C ATOM 311 C SER A 24 -8.449 0.972 3.298 1.00 0.00 C ATOM 312 O SER A 24 -7.268 0.647 3.170 1.00 0.00 O ATOM 313 CB SER A 24 -9.928 0.376 5.226 1.00 0.00 C ATOM 314 OG SER A 24 -11.243 -0.080 5.494 1.00 0.00 O ATOM 0 H SER A 24 -8.325 -1.583 4.599 1.00 0.00 H new ATOM 0 HA SER A 24 -10.349 0.001 3.151 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.238 -0.042 5.959 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.887 1.460 5.332 1.00 0.00 H new ATOM 0 HG SER A 24 -11.502 0.184 6.401 1.00 0.00 H new ATOM 320 N LYS A 25 -8.900 2.186 3.000 1.00 0.00 N ATOM 321 CA LYS A 25 -8.015 3.229 2.496 1.00 0.00 C ATOM 322 C LYS A 25 -7.312 3.947 3.643 1.00 0.00 C ATOM 323 O LYS A 25 -6.094 4.124 3.624 1.00 0.00 O ATOM 324 CB LYS A 25 -8.806 4.237 1.658 1.00 0.00 C ATOM 325 CG LYS A 25 -9.891 4.958 2.439 1.00 0.00 C ATOM 326 CD LYS A 25 -10.965 5.513 1.519 1.00 0.00 C ATOM 327 CE LYS A 25 -10.514 6.800 0.847 1.00 0.00 C ATOM 328 NZ LYS A 25 -10.499 7.947 1.797 1.00 0.00 N ATOM 0 H LYS A 25 -9.874 2.472 3.099 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.259 2.757 1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.117 4.974 1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.261 3.718 0.814 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.343 4.271 3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.448 5.771 3.014 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.213 4.772 0.759 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.874 5.699 2.091 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.517 6.661 0.430 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.179 7.027 0.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.403 8.836 1.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.387 7.961 2.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.696 7.846 2.451 1.00 0.00 H new ATOM 342 N PHE A 26 -8.087 4.357 4.642 1.00 0.00 N ATOM 343 CA PHE A 26 -7.537 5.055 5.799 1.00 0.00 C ATOM 344 C PHE A 26 -6.199 4.452 6.213 1.00 0.00 C ATOM 345 O PHE A 26 -5.206 5.162 6.366 1.00 0.00 O ATOM 346 CB PHE A 26 -8.520 4.997 6.970 1.00 0.00 C ATOM 347 CG PHE A 26 -8.362 6.131 7.942 1.00 0.00 C ATOM 348 CD1 PHE A 26 -8.617 7.436 7.552 1.00 0.00 C ATOM 349 CD2 PHE A 26 -7.958 5.892 9.246 1.00 0.00 C ATOM 350 CE1 PHE A 26 -8.471 8.481 8.444 1.00 0.00 C ATOM 351 CE2 PHE A 26 -7.811 6.933 10.143 1.00 0.00 C ATOM 352 CZ PHE A 26 -8.069 8.230 9.742 1.00 0.00 C ATOM 0 H PHE A 26 -9.097 4.218 4.674 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.375 6.096 5.521 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.538 5.002 6.580 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.387 4.054 7.500 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.933 7.639 6.539 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.756 4.880 9.565 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.671 9.494 8.127 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -7.495 6.733 11.156 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.957 9.045 10.441 1.00 0.00 H new ATOM 362 N ASN A 27 -6.180 3.135 6.392 1.00 0.00 N ATOM 363 CA ASN A 27 -4.964 2.435 6.790 1.00 0.00 C ATOM 364 C ASN A 27 -3.800 2.803 5.875 1.00 0.00 C ATOM 365 O ASN A 27 -2.712 3.143 6.341 1.00 0.00 O ATOM 366 CB ASN A 27 -5.190 0.922 6.763 1.00 0.00 C ATOM 367 CG ASN A 27 -6.309 0.488 7.690 1.00 0.00 C ATOM 368 OD1 ASN A 27 -6.932 1.313 8.358 1.00 0.00 O ATOM 369 ND2 ASN A 27 -6.569 -0.814 7.734 1.00 0.00 N ATOM 0 H ASN A 27 -6.993 2.531 6.268 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.715 2.741 7.806 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.424 0.610 5.745 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.268 0.415 7.048 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.311 -1.166 8.339 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.027 -1.462 7.163 1.00 0.00 H new ATOM 376 N LEU A 28 -4.037 2.733 4.569 1.00 0.00 N ATOM 377 CA LEU A 28 -3.009 3.059 3.587 1.00 0.00 C ATOM 378 C LEU A 28 -2.604 4.526 3.690 1.00 0.00 C ATOM 379 O LEU A 28 -1.417 4.852 3.731 1.00 0.00 O ATOM 380 CB LEU A 28 -3.510 2.754 2.174 1.00 0.00 C ATOM 381 CG LEU A 28 -2.518 3.011 1.040 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.453 1.926 1.006 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.244 3.092 -0.295 1.00 0.00 C ATOM 0 H LEU A 28 -4.932 2.454 4.166 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.134 2.444 3.796 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.812 1.707 2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.404 3.351 1.990 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.027 3.967 1.222 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.756 2.126 0.192 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.913 1.917 1.953 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.926 0.957 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.522 3.275 -1.091 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.763 2.152 -0.485 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.968 3.907 -0.267 1.00 0.00 H new ATOM 395 N ASP A 29 -3.597 5.407 3.732 1.00 0.00 N ATOM 396 CA ASP A 29 -3.345 6.840 3.834 1.00 0.00 C ATOM 397 C ASP A 29 -2.316 7.135 4.921 1.00 0.00 C ATOM 398 O ASP A 29 -1.332 7.835 4.684 1.00 0.00 O ATOM 399 CB ASP A 29 -4.646 7.589 4.129 1.00 0.00 C ATOM 400 CG ASP A 29 -5.467 7.837 2.879 1.00 0.00 C ATOM 401 OD1 ASP A 29 -5.349 7.041 1.924 1.00 0.00 O ATOM 402 OD2 ASP A 29 -6.226 8.828 2.855 1.00 0.00 O ATOM 0 H ASP A 29 -4.585 5.154 3.697 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.946 7.182 2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.239 7.015 4.842 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.413 8.543 4.603 1.00 0.00 H new ATOM 407 N MET A 30 -2.552 6.597 6.113 1.00 0.00 N ATOM 408 CA MET A 30 -1.645 6.803 7.236 1.00 0.00 C ATOM 409 C MET A 30 -0.340 6.041 7.028 1.00 0.00 C ATOM 410 O MET A 30 0.743 6.628 7.052 1.00 0.00 O ATOM 411 CB MET A 30 -2.306 6.356 8.542 1.00 0.00 C ATOM 412 CG MET A 30 -3.285 7.374 9.106 1.00 0.00 C ATOM 413 SD MET A 30 -2.463 8.707 9.999 1.00 0.00 S ATOM 414 CE MET A 30 -3.849 9.438 10.866 1.00 0.00 C ATOM 0 H MET A 30 -3.363 6.016 6.326 1.00 0.00 H new ATOM 0 HA MET A 30 -1.419 7.867 7.297 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.830 5.416 8.371 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.531 6.159 9.283 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.873 7.796 8.291 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.982 6.870 9.775 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.501 10.280 11.465 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.587 9.787 10.144 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.304 8.693 11.518 1.00 0.00 H new ATOM 424 N HIS A 31 -0.449 4.733 6.823 1.00 0.00 N ATOM 425 CA HIS A 31 0.723 3.891 6.610 1.00 0.00 C ATOM 426 C HIS A 31 1.742 4.595 5.718 1.00 0.00 C ATOM 427 O HIS A 31 2.936 4.606 6.014 1.00 0.00 O ATOM 428 CB HIS A 31 0.314 2.558 5.984 1.00 0.00 C ATOM 429 CG HIS A 31 1.409 1.903 5.200 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.593 1.482 5.768 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.494 1.595 3.885 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.359 0.945 4.836 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.716 1.001 3.684 1.00 0.00 N ATOM 0 H HIS A 31 -1.337 4.232 6.800 1.00 0.00 H new ATOM 0 HA HIS A 31 1.184 3.701 7.579 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.012 1.880 6.773 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.543 2.721 5.330 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.839 1.571 6.754 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.741 1.782 3.133 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.344 0.530 4.990 1.00 0.00 H new ATOM 441 N GLN A 32 1.260 5.179 4.625 1.00 0.00 N ATOM 442 CA GLN A 32 2.130 5.882 3.690 1.00 0.00 C ATOM 443 C GLN A 32 3.174 6.708 4.433 1.00 0.00 C ATOM 444 O GLN A 32 4.368 6.627 4.143 1.00 0.00 O ATOM 445 CB GLN A 32 1.303 6.787 2.775 1.00 0.00 C ATOM 446 CG GLN A 32 0.646 6.048 1.620 1.00 0.00 C ATOM 447 CD GLN A 32 0.219 6.976 0.500 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.827 8.024 0.281 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.832 6.595 -0.217 1.00 0.00 N ATOM 0 H GLN A 32 0.273 5.179 4.366 1.00 0.00 H new ATOM 0 HA GLN A 32 2.647 5.138 3.084 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.531 7.279 3.366 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.946 7.571 2.375 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.341 5.306 1.227 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.225 5.506 1.989 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.306 5.718 -0.001 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.165 7.179 -0.984 1.00 0.00 H new ATOM 458 N LYS A 33 2.717 7.505 5.393 1.00 0.00 N ATOM 459 CA LYS A 33 3.611 8.347 6.180 1.00 0.00 C ATOM 460 C LYS A 33 4.796 7.541 6.704 1.00 0.00 C ATOM 461 O LYS A 33 5.927 8.027 6.730 1.00 0.00 O ATOM 462 CB LYS A 33 2.852 8.978 7.350 1.00 0.00 C ATOM 463 CG LYS A 33 2.094 10.239 6.974 1.00 0.00 C ATOM 464 CD LYS A 33 1.511 10.924 8.198 1.00 0.00 C ATOM 465 CE LYS A 33 0.175 10.315 8.594 1.00 0.00 C ATOM 466 NZ LYS A 33 -0.922 10.742 7.683 1.00 0.00 N ATOM 0 H LYS A 33 1.732 7.586 5.645 1.00 0.00 H new ATOM 0 HA LYS A 33 3.990 9.137 5.532 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.149 8.248 7.752 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.559 9.213 8.146 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.763 10.926 6.455 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.292 9.989 6.279 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.210 10.842 9.030 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.381 11.987 7.994 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.254 9.228 8.582 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.068 10.606 9.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.837 10.447 8.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.906 11.777 7.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.791 10.300 6.751 1.00 0.00 H new ATOM 480 N VAL A 34 4.529 6.307 7.119 1.00 0.00 N ATOM 481 CA VAL A 34 5.574 5.433 7.639 1.00 0.00 C ATOM 482 C VAL A 34 6.857 5.566 6.826 1.00 0.00 C ATOM 483 O VAL A 34 7.934 5.792 7.379 1.00 0.00 O ATOM 484 CB VAL A 34 5.127 3.960 7.635 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.252 3.059 8.121 1.00 0.00 C ATOM 486 CG2 VAL A 34 3.882 3.779 8.490 1.00 0.00 C ATOM 0 H VAL A 34 3.598 5.890 7.105 1.00 0.00 H new ATOM 0 HA VAL A 34 5.765 5.744 8.666 1.00 0.00 H new ATOM 0 HB VAL A 34 4.882 3.676 6.612 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.917 2.022 8.111 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.115 3.168 7.464 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.531 3.341 9.136 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.580 2.732 8.476 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.098 4.081 9.515 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.075 4.395 8.093 1.00 0.00 H new ATOM 496 N HIS A 35 6.734 5.425 5.510 1.00 0.00 N ATOM 497 CA HIS A 35 7.885 5.531 4.620 1.00 0.00 C ATOM 498 C HIS A 35 8.438 6.952 4.613 1.00 0.00 C ATOM 499 O HIS A 35 9.640 7.163 4.782 1.00 0.00 O ATOM 500 CB HIS A 35 7.497 5.115 3.200 1.00 0.00 C ATOM 501 CG HIS A 35 6.766 3.810 3.136 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.293 2.628 3.613 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.541 3.503 2.649 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.425 1.651 3.421 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.353 2.156 2.838 1.00 0.00 N ATOM 0 H HIS A 35 5.850 5.237 5.037 1.00 0.00 H new ATOM 0 HA HIS A 35 8.661 4.860 4.989 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.873 5.893 2.760 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.399 5.047 2.591 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.841 4.190 2.196 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.568 0.616 3.694 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.520 1.631 2.571 1.00 0.00 H new