USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 110:sc= -0.0918 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 0.6 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.133 K(o=-1.1,f=-4.1) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.73 X(o=-1.1,f=-0.93) USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= -0.843 (180deg=-1.56) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.6 K(o=-1.6,f=-4.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.00481 USER MOD Single : A 27 CYS SG : rot 180:sc= -0.163 USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0364) USER MOD Single : A 32 GLN : amide:sc= -0.816 K(o=-0.82,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.008 -8.099 4.002 1.00 0.00 N ATOM 103 CA LYS A 11 -6.302 -6.691 3.767 1.00 0.00 C ATOM 104 C LYS A 11 -6.705 -6.453 2.315 1.00 0.00 C ATOM 105 O LYS A 11 -6.188 -7.083 1.391 1.00 0.00 O ATOM 106 CB LYS A 11 -5.086 -5.830 4.117 1.00 0.00 C ATOM 107 CG LYS A 11 -5.038 -5.410 5.576 1.00 0.00 C ATOM 108 CD LYS A 11 -3.643 -4.964 5.982 1.00 0.00 C ATOM 109 CE LYS A 11 -2.736 -6.153 6.257 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.337 -5.729 6.541 1.00 0.00 N ATOM 0 HA LYS A 11 -7.137 -6.409 4.408 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.178 -6.383 3.877 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.091 -4.938 3.491 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.744 -4.597 5.745 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.353 -6.242 6.206 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.211 -4.351 5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.705 -4.338 6.872 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.124 -6.717 7.105 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.745 -6.823 5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.682 -6.493 6.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.114 -4.876 5.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.236 -5.522 7.555 1.00 0.00 H new ATOM 124 N PRO A 12 -7.648 -5.523 2.106 1.00 0.00 N ATOM 125 CA PRO A 12 -8.139 -5.180 0.768 1.00 0.00 C ATOM 126 C PRO A 12 -7.093 -4.446 -0.063 1.00 0.00 C ATOM 127 O PRO A 12 -6.902 -4.744 -1.242 1.00 0.00 O ATOM 128 CB PRO A 12 -9.334 -4.266 1.053 1.00 0.00 C ATOM 129 CG PRO A 12 -9.049 -3.676 2.391 1.00 0.00 C ATOM 130 CD PRO A 12 -8.307 -4.734 3.160 1.00 0.00 C ATOM 0 HA PRO A 12 -8.392 -6.067 0.187 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.431 -3.492 0.292 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.269 -4.827 1.058 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.451 -2.769 2.298 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.972 -3.399 2.900 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.582 -4.297 3.847 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.984 -5.346 3.756 1.00 0.00 H new ATOM 138 N TYR A 13 -6.417 -3.486 0.559 1.00 0.00 N ATOM 139 CA TYR A 13 -5.391 -2.708 -0.125 1.00 0.00 C ATOM 140 C TYR A 13 -4.035 -3.403 -0.042 1.00 0.00 C ATOM 141 O TYR A 13 -3.693 -4.000 0.978 1.00 0.00 O ATOM 142 CB TYR A 13 -5.296 -1.307 0.479 1.00 0.00 C ATOM 143 CG TYR A 13 -6.641 -0.653 0.706 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.259 0.078 -0.301 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.294 -0.768 1.927 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.487 0.677 -0.097 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.523 -0.173 2.139 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.115 0.548 1.124 1.00 0.00 C ATOM 149 OH TYR A 13 -10.339 1.143 1.330 1.00 0.00 O ATOM 0 H TYR A 13 -6.561 -3.228 1.535 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.673 -2.625 -1.175 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.765 -1.365 1.429 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.701 -0.676 -0.181 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.771 0.180 -1.259 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.833 -1.332 2.724 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.953 1.243 -0.890 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.017 -0.272 3.094 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.645 0.955 2.242 1.00 0.00 H new ATOM 159 N ASN A 14 -3.266 -3.319 -1.123 1.00 0.00 N ATOM 160 CA ASN A 14 -1.947 -3.938 -1.173 1.00 0.00 C ATOM 161 C ASN A 14 -0.997 -3.125 -2.047 1.00 0.00 C ATOM 162 O ASN A 14 -1.201 -2.999 -3.255 1.00 0.00 O ATOM 163 CB ASN A 14 -2.053 -5.368 -1.708 1.00 0.00 C ATOM 164 CG ASN A 14 -2.791 -5.437 -3.031 1.00 0.00 C ATOM 165 OD1 ASN A 14 -3.136 -4.411 -3.617 1.00 0.00 O ATOM 166 ND2 ASN A 14 -3.037 -6.652 -3.508 1.00 0.00 N ATOM 0 H ASN A 14 -3.534 -2.828 -1.976 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.546 -3.964 -0.160 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.052 -5.782 -1.831 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.567 -5.990 -0.975 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.530 -6.762 -4.394 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.733 -7.475 -2.988 1.00 0.00 H new ATOM 173 N CYS A 15 0.042 -2.575 -1.428 1.00 0.00 N ATOM 174 CA CYS A 15 1.025 -1.774 -2.148 1.00 0.00 C ATOM 175 C CYS A 15 1.766 -2.619 -3.180 1.00 0.00 C ATOM 176 O CYS A 15 2.595 -3.459 -2.831 1.00 0.00 O ATOM 177 CB CYS A 15 2.023 -1.153 -1.169 1.00 0.00 C ATOM 178 SG CYS A 15 3.107 0.108 -1.912 1.00 0.00 S ATOM 0 H CYS A 15 0.225 -2.669 -0.429 1.00 0.00 H new ATOM 0 HA CYS A 15 0.495 -0.978 -2.670 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.473 -0.703 -0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.641 -1.945 -0.746 1.00 0.00 H new ATOM 0 HG CYS A 15 2.784 1.281 -1.455 1.00 0.00 H new ATOM 183 N LYS A 16 1.460 -2.391 -4.453 1.00 0.00 N ATOM 184 CA LYS A 16 2.097 -3.129 -5.537 1.00 0.00 C ATOM 185 C LYS A 16 3.551 -2.701 -5.706 1.00 0.00 C ATOM 186 O LYS A 16 4.410 -3.513 -6.048 1.00 0.00 O ATOM 187 CB LYS A 16 1.334 -2.912 -6.846 1.00 0.00 C ATOM 188 CG LYS A 16 1.230 -1.453 -7.254 1.00 0.00 C ATOM 189 CD LYS A 16 -0.041 -1.184 -8.042 1.00 0.00 C ATOM 190 CE LYS A 16 0.143 -1.496 -9.520 1.00 0.00 C ATOM 191 NZ LYS A 16 0.665 -0.323 -10.274 1.00 0.00 N ATOM 0 H LYS A 16 0.774 -1.701 -4.759 1.00 0.00 H new ATOM 0 HA LYS A 16 2.076 -4.189 -5.283 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.829 -3.469 -7.642 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.330 -3.325 -6.745 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.248 -0.823 -6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.097 -1.180 -7.856 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.854 -1.788 -7.640 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.330 -0.140 -7.923 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.831 -2.334 -9.631 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.810 -1.807 -9.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.776 -0.576 -11.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.003 0.469 -10.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.587 -0.042 -9.884 1.00 0.00 H new ATOM 205 N GLU A 17 3.819 -1.422 -5.463 1.00 0.00 N ATOM 206 CA GLU A 17 5.170 -0.888 -5.588 1.00 0.00 C ATOM 207 C GLU A 17 6.184 -1.811 -4.919 1.00 0.00 C ATOM 208 O GLU A 17 7.077 -2.350 -5.573 1.00 0.00 O ATOM 209 CB GLU A 17 5.249 0.509 -4.970 1.00 0.00 C ATOM 210 CG GLU A 17 4.877 1.623 -5.933 1.00 0.00 C ATOM 211 CD GLU A 17 5.997 1.958 -6.899 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.122 2.234 -6.430 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.750 1.945 -8.123 1.00 0.00 O ATOM 0 H GLU A 17 3.119 -0.737 -5.179 1.00 0.00 H new ATOM 0 HA GLU A 17 5.410 -0.822 -6.649 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.587 0.552 -4.105 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.262 0.679 -4.605 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.991 1.330 -6.497 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.613 2.515 -5.366 1.00 0.00 H new ATOM 220 N CYS A 18 6.040 -1.989 -3.610 1.00 0.00 N ATOM 221 CA CYS A 18 6.942 -2.845 -2.850 1.00 0.00 C ATOM 222 C CYS A 18 6.316 -4.216 -2.607 1.00 0.00 C ATOM 223 O CYS A 18 6.988 -5.242 -2.701 1.00 0.00 O ATOM 224 CB CYS A 18 7.296 -2.190 -1.513 1.00 0.00 C ATOM 225 SG CYS A 18 5.850 -1.708 -0.516 1.00 0.00 S ATOM 0 H CYS A 18 5.306 -1.551 -3.053 1.00 0.00 H new ATOM 0 HA CYS A 18 7.853 -2.979 -3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.910 -2.880 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.904 -1.306 -1.703 1.00 0.00 H new ATOM 0 HG CYS A 18 5.025 -1.024 -1.251 1.00 0.00 H new ATOM 230 N GLY A 19 5.024 -4.223 -2.294 1.00 0.00 N ATOM 231 CA GLY A 19 4.329 -5.472 -2.043 1.00 0.00 C ATOM 232 C GLY A 19 3.897 -5.614 -0.597 1.00 0.00 C ATOM 233 O GLY A 19 4.166 -6.631 0.043 1.00 0.00 O ATOM 0 H GLY A 19 4.446 -3.387 -2.210 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.453 -5.533 -2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.979 -6.306 -2.308 1.00 0.00 H new ATOM 237 N LYS A 20 3.226 -4.591 -0.078 1.00 0.00 N ATOM 238 CA LYS A 20 2.755 -4.605 1.302 1.00 0.00 C ATOM 239 C LYS A 20 1.231 -4.584 1.358 1.00 0.00 C ATOM 240 O LYS A 20 0.563 -4.599 0.324 1.00 0.00 O ATOM 241 CB LYS A 20 3.321 -3.407 2.067 1.00 0.00 C ATOM 242 CG LYS A 20 4.796 -3.542 2.404 1.00 0.00 C ATOM 243 CD LYS A 20 5.284 -2.377 3.249 1.00 0.00 C ATOM 244 CE LYS A 20 6.802 -2.283 3.246 1.00 0.00 C ATOM 245 NZ LYS A 20 7.292 -1.181 4.119 1.00 0.00 N ATOM 0 H LYS A 20 2.996 -3.741 -0.593 1.00 0.00 H new ATOM 0 HA LYS A 20 3.105 -5.525 1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.174 -2.505 1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.756 -3.277 2.990 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.964 -4.476 2.940 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.377 -3.593 1.483 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.860 -1.448 2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.928 -2.494 4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.225 -3.229 3.584 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.154 -2.122 2.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.331 -1.151 4.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.909 -0.275 3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.978 -1.347 5.097 1.00 0.00 H new ATOM 259 N SER A 21 0.688 -4.546 2.570 1.00 0.00 N ATOM 260 CA SER A 21 -0.758 -4.525 2.760 1.00 0.00 C ATOM 261 C SER A 21 -1.158 -3.443 3.758 1.00 0.00 C ATOM 262 O SER A 21 -0.393 -3.099 4.659 1.00 0.00 O ATOM 263 CB SER A 21 -1.250 -5.890 3.245 1.00 0.00 C ATOM 264 OG SER A 21 -0.915 -6.910 2.320 1.00 0.00 O ATOM 0 H SER A 21 1.227 -4.529 3.436 1.00 0.00 H new ATOM 0 HA SER A 21 -1.223 -4.300 1.800 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.808 -6.115 4.216 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.331 -5.862 3.385 1.00 0.00 H new ATOM 0 HG SER A 21 -1.239 -7.773 2.653 1.00 0.00 H new ATOM 270 N PHE A 22 -2.364 -2.910 3.591 1.00 0.00 N ATOM 271 CA PHE A 22 -2.868 -1.866 4.476 1.00 0.00 C ATOM 272 C PHE A 22 -4.363 -2.040 4.727 1.00 0.00 C ATOM 273 O PHE A 22 -5.100 -2.501 3.855 1.00 0.00 O ATOM 274 CB PHE A 22 -2.598 -0.485 3.876 1.00 0.00 C ATOM 275 CG PHE A 22 -1.137 -0.145 3.789 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.331 -0.735 2.829 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.571 0.766 4.666 1.00 0.00 C ATOM 278 CE1 PHE A 22 1.013 -0.425 2.747 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.773 1.081 4.588 1.00 0.00 C ATOM 280 CZ PHE A 22 1.566 0.486 3.627 1.00 0.00 C ATOM 0 H PHE A 22 -3.010 -3.184 2.851 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.345 -1.949 5.429 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.034 -0.440 2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.103 0.270 4.479 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.758 -1.445 2.137 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.187 1.235 5.419 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.631 -0.894 1.996 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.202 1.792 5.278 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.616 0.732 3.563 1.00 0.00 H new ATOM 290 N ARG A 23 -4.803 -1.669 5.925 1.00 0.00 N ATOM 291 CA ARG A 23 -6.209 -1.785 6.292 1.00 0.00 C ATOM 292 C ARG A 23 -7.036 -0.683 5.635 1.00 0.00 C ATOM 293 O ARG A 23 -8.010 -0.958 4.934 1.00 0.00 O ATOM 294 CB ARG A 23 -6.369 -1.721 7.812 1.00 0.00 C ATOM 295 CG ARG A 23 -6.229 -3.070 8.497 1.00 0.00 C ATOM 296 CD ARG A 23 -7.556 -3.812 8.543 1.00 0.00 C ATOM 297 NE ARG A 23 -7.372 -5.259 8.612 1.00 0.00 N ATOM 298 CZ ARG A 23 -7.049 -5.907 9.726 1.00 0.00 C ATOM 299 NH1 ARG A 23 -6.876 -5.239 10.858 1.00 0.00 N ATOM 300 NH2 ARG A 23 -6.900 -7.225 9.708 1.00 0.00 N ATOM 0 H ARG A 23 -4.206 -1.286 6.658 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.573 -2.749 5.936 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.624 -1.038 8.219 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.347 -1.303 8.048 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.492 -3.673 7.967 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.855 -2.927 9.511 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.128 -3.478 9.408 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.141 -3.563 7.658 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.498 -5.802 7.758 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.991 -4.226 10.875 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.628 -5.738 11.712 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.033 -7.741 8.839 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.652 -7.722 10.564 1.00 0.00 H new ATOM 314 N TRP A 24 -6.641 0.563 5.868 1.00 0.00 N ATOM 315 CA TRP A 24 -7.345 1.707 5.300 1.00 0.00 C ATOM 316 C TRP A 24 -6.627 2.227 4.060 1.00 0.00 C ATOM 317 O TRP A 24 -5.413 2.080 3.927 1.00 0.00 O ATOM 318 CB TRP A 24 -7.469 2.823 6.339 1.00 0.00 C ATOM 319 CG TRP A 24 -8.702 2.715 7.183 1.00 0.00 C ATOM 320 CD1 TRP A 24 -8.765 2.720 8.547 1.00 0.00 C ATOM 321 CD2 TRP A 24 -10.050 2.583 6.718 1.00 0.00 C ATOM 322 NE1 TRP A 24 -10.070 2.600 8.959 1.00 0.00 N ATOM 323 CE2 TRP A 24 -10.878 2.515 7.856 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.638 2.519 5.452 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -12.261 2.385 7.762 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -12.011 2.388 5.361 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.810 2.323 6.510 1.00 0.00 C ATOM 0 H TRP A 24 -5.837 0.807 6.446 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.343 1.380 5.008 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.592 2.806 6.986 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.470 3.786 5.829 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.913 2.806 9.206 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.386 2.578 9.929 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.031 2.571 4.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.879 2.335 8.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.476 2.335 4.388 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.880 2.222 6.406 1.00 0.00 H new ATOM 338 N ALA A 25 -7.386 2.835 3.154 1.00 0.00 N ATOM 339 CA ALA A 25 -6.821 3.379 1.925 1.00 0.00 C ATOM 340 C ALA A 25 -5.836 4.504 2.225 1.00 0.00 C ATOM 341 O ALA A 25 -4.647 4.396 1.927 1.00 0.00 O ATOM 342 CB ALA A 25 -7.930 3.875 1.009 1.00 0.00 C ATOM 0 H ALA A 25 -8.394 2.963 3.248 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.277 2.581 1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.494 4.279 0.095 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.593 3.047 0.760 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.498 4.655 1.515 1.00 0.00 H new ATOM 348 N SER A 26 -6.340 5.583 2.815 1.00 0.00 N ATOM 349 CA SER A 26 -5.504 6.731 3.150 1.00 0.00 C ATOM 350 C SER A 26 -4.186 6.280 3.772 1.00 0.00 C ATOM 351 O SER A 26 -3.121 6.802 3.441 1.00 0.00 O ATOM 352 CB SER A 26 -6.243 7.662 4.114 1.00 0.00 C ATOM 353 OG SER A 26 -7.537 7.975 3.628 1.00 0.00 O ATOM 0 H SER A 26 -7.322 5.687 3.071 1.00 0.00 H new ATOM 0 HA SER A 26 -5.285 7.271 2.229 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.323 7.188 5.092 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.670 8.579 4.250 1.00 0.00 H new ATOM 0 HG SER A 26 -7.990 8.569 4.262 1.00 0.00 H new ATOM 359 N CYS A 27 -4.266 5.307 4.673 1.00 0.00 N ATOM 360 CA CYS A 27 -3.080 4.785 5.342 1.00 0.00 C ATOM 361 C CYS A 27 -2.049 4.306 4.326 1.00 0.00 C ATOM 362 O CYS A 27 -0.854 4.568 4.467 1.00 0.00 O ATOM 363 CB CYS A 27 -3.461 3.638 6.279 1.00 0.00 C ATOM 364 SG CYS A 27 -2.078 2.976 7.236 1.00 0.00 S ATOM 0 H CYS A 27 -5.140 4.864 4.957 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.639 5.592 5.927 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.231 3.986 6.967 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.900 2.833 5.690 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.500 2.012 7.999 1.00 0.00 H new ATOM 370 N LEU A 28 -2.518 3.601 3.302 1.00 0.00 N ATOM 371 CA LEU A 28 -1.636 3.083 2.262 1.00 0.00 C ATOM 372 C LEU A 28 -0.999 4.221 1.471 1.00 0.00 C ATOM 373 O LEU A 28 0.192 4.184 1.158 1.00 0.00 O ATOM 374 CB LEU A 28 -2.414 2.164 1.317 1.00 0.00 C ATOM 375 CG LEU A 28 -1.881 2.064 -0.112 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.584 1.269 -0.143 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.919 1.431 -1.026 1.00 0.00 C ATOM 0 H LEU A 28 -3.504 3.375 3.170 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.843 2.512 2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.431 1.163 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.447 2.510 1.275 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.675 3.071 -0.474 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.219 1.208 -1.168 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.162 1.765 0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.764 0.264 0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.522 1.368 -2.039 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.158 0.430 -0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.822 2.041 -1.028 1.00 0.00 H new ATOM 389 N LEU A 29 -1.798 5.234 1.154 1.00 0.00 N ATOM 390 CA LEU A 29 -1.312 6.385 0.402 1.00 0.00 C ATOM 391 C LEU A 29 -0.095 7.005 1.082 1.00 0.00 C ATOM 392 O LEU A 29 0.990 7.062 0.504 1.00 0.00 O ATOM 393 CB LEU A 29 -2.419 7.431 0.260 1.00 0.00 C ATOM 394 CG LEU A 29 -3.526 7.105 -0.744 1.00 0.00 C ATOM 395 CD1 LEU A 29 -4.692 8.068 -0.584 1.00 0.00 C ATOM 396 CD2 LEU A 29 -2.986 7.150 -2.166 1.00 0.00 C ATOM 0 H LEU A 29 -2.785 5.281 1.406 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.016 6.042 -0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.876 7.582 1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.962 8.378 -0.028 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.885 6.095 -0.545 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.470 7.821 -1.306 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.095 7.987 0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.348 9.088 -0.756 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.787 6.916 -2.867 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.599 8.147 -2.377 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.184 6.420 -2.274 1.00 0.00 H new ATOM 408 N LYS A 30 -0.284 7.467 2.313 1.00 0.00 N ATOM 409 CA LYS A 30 0.798 8.080 3.075 1.00 0.00 C ATOM 410 C LYS A 30 2.101 7.310 2.886 1.00 0.00 C ATOM 411 O LYS A 30 3.185 7.894 2.890 1.00 0.00 O ATOM 412 CB LYS A 30 0.436 8.134 4.561 1.00 0.00 C ATOM 413 CG LYS A 30 -0.829 8.924 4.850 1.00 0.00 C ATOM 414 CD LYS A 30 -0.927 9.300 6.319 1.00 0.00 C ATOM 415 CE LYS A 30 -2.038 10.310 6.563 1.00 0.00 C ATOM 416 NZ LYS A 30 -1.657 11.675 6.105 1.00 0.00 N ATOM 0 H LYS A 30 -1.177 7.429 2.805 1.00 0.00 H new ATOM 0 HA LYS A 30 0.940 9.095 2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.312 7.117 4.934 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.265 8.577 5.113 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.842 9.827 4.240 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.700 8.334 4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.111 8.405 6.913 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.024 9.715 6.654 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.940 9.991 6.041 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.277 10.337 7.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.389 12.355 6.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.747 11.943 6.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.569 11.682 5.069 1.00 0.00 H new ATOM 430 N HIS A 31 1.987 5.996 2.718 1.00 0.00 N ATOM 431 CA HIS A 31 3.157 5.146 2.525 1.00 0.00 C ATOM 432 C HIS A 31 3.659 5.232 1.087 1.00 0.00 C ATOM 433 O HIS A 31 4.862 5.169 0.836 1.00 0.00 O ATOM 434 CB HIS A 31 2.823 3.696 2.876 1.00 0.00 C ATOM 435 CG HIS A 31 3.718 2.697 2.208 1.00 0.00 C ATOM 436 ND1 HIS A 31 5.042 2.524 2.553 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.471 1.814 1.212 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.571 1.579 1.796 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.638 1.132 0.975 1.00 0.00 N ATOM 0 H HIS A 31 1.097 5.497 2.712 1.00 0.00 H new ATOM 0 HA HIS A 31 3.947 5.499 3.188 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.891 3.567 3.956 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.790 3.491 2.595 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.531 1.673 0.700 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.593 1.231 1.841 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.764 0.398 0.278 1.00 0.00 H new ATOM 447 N GLN A 32 2.729 5.374 0.148 1.00 0.00 N ATOM 448 CA GLN A 32 3.079 5.466 -1.265 1.00 0.00 C ATOM 449 C GLN A 32 4.085 6.587 -1.504 1.00 0.00 C ATOM 450 O GLN A 32 4.880 6.530 -2.443 1.00 0.00 O ATOM 451 CB GLN A 32 1.824 5.702 -2.107 1.00 0.00 C ATOM 452 CG GLN A 32 1.022 4.438 -2.372 1.00 0.00 C ATOM 453 CD GLN A 32 -0.275 4.714 -3.106 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.473 5.797 -3.658 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.169 3.732 -3.117 1.00 0.00 N ATOM 0 H GLN A 32 1.729 5.428 0.340 1.00 0.00 H new ATOM 0 HA GLN A 32 3.537 4.523 -1.564 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.187 6.427 -1.600 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.114 6.145 -3.060 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.626 3.745 -2.957 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.801 3.947 -1.424 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.964 2.850 -2.647 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.061 3.859 -3.596 1.00 0.00 H new ATOM 464 N ARG A 33 4.045 7.604 -0.651 1.00 0.00 N ATOM 465 CA ARG A 33 4.953 8.739 -0.771 1.00 0.00 C ATOM 466 C ARG A 33 6.379 8.268 -1.039 1.00 0.00 C ATOM 467 O ARG A 33 7.064 8.795 -1.915 1.00 0.00 O ATOM 468 CB ARG A 33 4.914 9.587 0.501 1.00 0.00 C ATOM 469 CG ARG A 33 3.669 10.450 0.621 1.00 0.00 C ATOM 470 CD ARG A 33 2.432 9.715 0.127 1.00 0.00 C ATOM 471 NE ARG A 33 1.263 10.588 0.070 1.00 0.00 N ATOM 472 CZ ARG A 33 0.219 10.366 -0.721 1.00 0.00 C ATOM 473 NH1 ARG A 33 0.198 9.306 -1.516 1.00 0.00 N ATOM 474 NH2 ARG A 33 -0.808 11.207 -0.717 1.00 0.00 N ATOM 0 H ARG A 33 3.394 7.666 0.131 1.00 0.00 H new ATOM 0 HA ARG A 33 4.626 9.347 -1.614 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.974 8.929 1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.794 10.229 0.526 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.528 10.744 1.661 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.803 11.366 0.046 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.626 9.304 -0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.223 8.873 0.786 1.00 0.00 H new ATOM 0 HE ARG A 33 1.247 11.413 0.670 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.985 8.657 -1.522 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.605 9.139 -2.122 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.796 12.024 -0.106 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.609 11.036 -1.324 1.00 0.00 H new ATOM 488 N VAL A 34 6.821 7.272 -0.277 1.00 0.00 N ATOM 489 CA VAL A 34 8.165 6.729 -0.432 1.00 0.00 C ATOM 490 C VAL A 34 8.437 6.340 -1.880 1.00 0.00 C ATOM 491 O VAL A 34 9.568 6.435 -2.358 1.00 0.00 O ATOM 492 CB VAL A 34 8.380 5.498 0.468 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.075 5.837 1.919 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.524 4.334 -0.008 1.00 0.00 C ATOM 0 H VAL A 34 6.267 6.825 0.454 1.00 0.00 H new ATOM 0 HA VAL A 34 8.860 7.514 -0.133 1.00 0.00 H new ATOM 0 HB VAL A 34 9.426 5.200 0.402 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.233 4.955 2.540 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.735 6.638 2.252 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.038 6.162 2.007 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.689 3.473 0.639 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.472 4.618 0.026 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.797 4.076 -1.031 1.00 0.00 H new ATOM 504 N HIS A 35 7.392 5.901 -2.576 1.00 0.00 N ATOM 505 CA HIS A 35 7.518 5.498 -3.972 1.00 0.00 C ATOM 506 C HIS A 35 7.350 6.697 -4.901 1.00 0.00 C ATOM 507 O HIS A 35 6.951 6.548 -6.056 1.00 0.00 O ATOM 508 CB HIS A 35 6.482 4.427 -4.311 1.00 0.00 C ATOM 509 CG HIS A 35 6.560 3.218 -3.430 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.683 2.423 -3.341 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.647 2.671 -2.593 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.457 1.438 -2.490 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.228 1.566 -2.022 1.00 0.00 N ATOM 0 H HIS A 35 6.449 5.816 -2.196 1.00 0.00 H new ATOM 0 HA HIS A 35 8.517 5.086 -4.117 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.485 4.860 -4.232 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.615 4.120 -5.348 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.647 3.036 -2.409 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.157 0.661 -2.222 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.783 0.945 -1.346 1.00 0.00 H new