USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 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 120:sc= -0.772 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.438 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.438 K(o=-3.1,f=-6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.33! K(o=-3.1!,f=-4) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.459) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.402 K(o=-0.4,f=0.65) 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= -0.151 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -4.21! C(o=-4.2!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.886 -8.192 3.925 1.00 0.00 N ATOM 103 CA LYS A 11 -6.155 -6.764 3.808 1.00 0.00 C ATOM 104 C LYS A 11 -6.616 -6.411 2.398 1.00 0.00 C ATOM 105 O LYS A 11 -6.154 -6.978 1.408 1.00 0.00 O ATOM 106 CB LYS A 11 -4.904 -5.957 4.165 1.00 0.00 C ATOM 107 CG LYS A 11 -4.595 -5.940 5.651 1.00 0.00 C ATOM 108 CD LYS A 11 -3.291 -5.215 5.941 1.00 0.00 C ATOM 109 CE LYS A 11 -3.147 -4.897 7.422 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.192 -3.779 7.658 1.00 0.00 N ATOM 0 HA LYS A 11 -6.953 -6.512 4.506 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.050 -6.371 3.630 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.032 -4.932 3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.410 -5.454 6.187 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.534 -6.963 6.023 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.452 -5.830 5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.251 -4.291 5.364 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.122 -4.635 7.834 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.805 -5.785 7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.886 -3.788 8.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.364 -3.894 7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.658 -2.874 7.447 1.00 0.00 H new ATOM 124 N PRO A 12 -7.548 -5.451 2.302 1.00 0.00 N ATOM 125 CA PRO A 12 -8.090 -4.999 1.017 1.00 0.00 C ATOM 126 C PRO A 12 -7.065 -4.223 0.196 1.00 0.00 C ATOM 127 O PRO A 12 -6.956 -4.410 -1.016 1.00 0.00 O ATOM 128 CB PRO A 12 -9.251 -4.088 1.422 1.00 0.00 C ATOM 129 CG PRO A 12 -8.896 -3.606 2.786 1.00 0.00 C ATOM 130 CD PRO A 12 -8.144 -4.731 3.441 1.00 0.00 C ATOM 0 HA PRO A 12 -8.387 -5.835 0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.364 -3.257 0.725 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.197 -4.630 1.427 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.284 -2.706 2.734 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.790 -3.351 3.355 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.381 -4.360 4.125 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.807 -5.374 4.021 1.00 0.00 H new ATOM 138 N TYR A 13 -6.316 -3.353 0.864 1.00 0.00 N ATOM 139 CA TYR A 13 -5.301 -2.547 0.195 1.00 0.00 C ATOM 140 C TYR A 13 -3.949 -3.252 0.210 1.00 0.00 C ATOM 141 O TYR A 13 -3.510 -3.755 1.244 1.00 0.00 O ATOM 142 CB TYR A 13 -5.182 -1.178 0.868 1.00 0.00 C ATOM 143 CG TYR A 13 -6.515 -0.508 1.117 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.108 0.288 0.145 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.182 -0.672 2.325 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.324 0.902 0.369 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.399 -0.063 2.558 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.966 0.724 1.577 1.00 0.00 C ATOM 149 OH TYR A 13 -10.179 1.333 1.803 1.00 0.00 O ATOM 0 H TYR A 13 -6.392 -3.188 1.868 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.608 -2.410 -0.842 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.660 -1.293 1.818 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.569 -0.528 0.244 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.609 0.429 -0.802 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.741 -1.287 3.095 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.770 1.518 -0.397 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.904 -0.202 3.502 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.497 1.105 2.702 1.00 0.00 H new ATOM 159 N ASN A 14 -3.293 -3.285 -0.946 1.00 0.00 N ATOM 160 CA ASN A 14 -1.990 -3.928 -1.067 1.00 0.00 C ATOM 161 C ASN A 14 -1.095 -3.164 -2.038 1.00 0.00 C ATOM 162 O ASN A 14 -1.370 -3.102 -3.237 1.00 0.00 O ATOM 163 CB ASN A 14 -2.154 -5.375 -1.538 1.00 0.00 C ATOM 164 CG ASN A 14 -3.264 -5.528 -2.560 1.00 0.00 C ATOM 165 OD1 ASN A 14 -3.420 -4.694 -3.453 1.00 0.00 O ATOM 166 ND2 ASN A 14 -4.042 -6.597 -2.433 1.00 0.00 N ATOM 0 H ASN A 14 -3.643 -2.874 -1.812 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.518 -3.924 -0.085 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.215 -5.722 -1.970 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.364 -6.012 -0.679 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.806 -6.753 -3.091 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.876 -7.262 -1.678 1.00 0.00 H new ATOM 173 N CYS A 15 -0.021 -2.585 -1.512 1.00 0.00 N ATOM 174 CA CYS A 15 0.916 -1.825 -2.331 1.00 0.00 C ATOM 175 C CYS A 15 1.658 -2.740 -3.301 1.00 0.00 C ATOM 176 O CYS A 15 2.341 -3.678 -2.889 1.00 0.00 O ATOM 177 CB CYS A 15 1.919 -1.086 -1.442 1.00 0.00 C ATOM 178 SG CYS A 15 2.910 0.166 -2.320 1.00 0.00 S ATOM 0 H CYS A 15 0.222 -2.628 -0.522 1.00 0.00 H new ATOM 0 HA CYS A 15 0.347 -1.097 -2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.379 -0.601 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.592 -1.814 -0.989 1.00 0.00 H new ATOM 0 HG CYS A 15 2.701 1.335 -1.790 1.00 0.00 H new ATOM 183 N LYS A 16 1.518 -2.461 -4.593 1.00 0.00 N ATOM 184 CA LYS A 16 2.175 -3.257 -5.623 1.00 0.00 C ATOM 185 C LYS A 16 3.621 -2.812 -5.815 1.00 0.00 C ATOM 186 O LYS A 16 4.486 -3.615 -6.161 1.00 0.00 O ATOM 187 CB LYS A 16 1.415 -3.142 -6.946 1.00 0.00 C ATOM 188 CG LYS A 16 1.534 -1.776 -7.600 1.00 0.00 C ATOM 189 CD LYS A 16 1.289 -1.851 -9.098 1.00 0.00 C ATOM 190 CE LYS A 16 -0.181 -1.656 -9.432 1.00 0.00 C ATOM 191 NZ LYS A 16 -0.393 -1.425 -10.888 1.00 0.00 N ATOM 0 H LYS A 16 0.955 -1.689 -4.951 1.00 0.00 H new ATOM 0 HA LYS A 16 2.174 -4.298 -5.299 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.787 -3.899 -7.636 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.362 -3.361 -6.770 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.817 -1.091 -7.147 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.527 -1.367 -7.413 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.882 -1.089 -9.603 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.624 -2.818 -9.475 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.744 -2.535 -9.118 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.572 -0.808 -8.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.408 -1.297 -11.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.124 -0.572 -11.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.043 -2.245 -11.424 1.00 0.00 H new ATOM 205 N GLU A 17 3.876 -1.527 -5.586 1.00 0.00 N ATOM 206 CA GLU A 17 5.218 -0.977 -5.734 1.00 0.00 C ATOM 207 C GLU A 17 6.246 -1.854 -5.024 1.00 0.00 C ATOM 208 O GLU A 17 7.193 -2.343 -5.640 1.00 0.00 O ATOM 209 CB GLU A 17 5.274 0.447 -5.176 1.00 0.00 C ATOM 210 CG GLU A 17 4.779 1.502 -6.151 1.00 0.00 C ATOM 211 CD GLU A 17 5.863 1.976 -7.099 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.765 1.173 -7.419 1.00 0.00 O ATOM 213 OE2 GLU A 17 5.810 3.150 -7.520 1.00 0.00 O ATOM 0 H GLU A 17 3.171 -0.848 -5.298 1.00 0.00 H new ATOM 0 HA GLU A 17 5.458 -0.953 -6.797 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.676 0.496 -4.266 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.301 0.678 -4.894 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.949 1.096 -6.729 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.392 2.354 -5.592 1.00 0.00 H new ATOM 220 N CYS A 18 6.053 -2.047 -3.724 1.00 0.00 N ATOM 221 CA CYS A 18 6.962 -2.863 -2.928 1.00 0.00 C ATOM 222 C CYS A 18 6.341 -4.221 -2.613 1.00 0.00 C ATOM 223 O CYS A 18 7.015 -5.249 -2.654 1.00 0.00 O ATOM 224 CB CYS A 18 7.324 -2.141 -1.628 1.00 0.00 C ATOM 225 SG CYS A 18 5.889 -1.485 -0.718 1.00 0.00 S ATOM 0 H CYS A 18 5.274 -1.649 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 18 7.869 -3.025 -3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.867 -2.830 -0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.002 -1.319 -1.858 1.00 0.00 H new ATOM 0 HG CYS A 18 5.118 -0.831 -1.536 1.00 0.00 H new ATOM 230 N GLY A 19 5.049 -4.215 -2.298 1.00 0.00 N ATOM 231 CA GLY A 19 4.358 -5.451 -1.980 1.00 0.00 C ATOM 232 C GLY A 19 3.884 -5.497 -0.541 1.00 0.00 C ATOM 233 O GLY A 19 3.918 -6.549 0.098 1.00 0.00 O ATOM 0 H GLY A 19 4.469 -3.377 -2.257 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.502 -5.566 -2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.023 -6.294 -2.167 1.00 0.00 H new ATOM 237 N LYS A 20 3.444 -4.354 -0.027 1.00 0.00 N ATOM 238 CA LYS A 20 2.962 -4.266 1.346 1.00 0.00 C ATOM 239 C LYS A 20 1.441 -4.369 1.396 1.00 0.00 C ATOM 240 O LYS A 20 0.784 -4.511 0.365 1.00 0.00 O ATOM 241 CB LYS A 20 3.417 -2.952 1.985 1.00 0.00 C ATOM 242 CG LYS A 20 4.852 -2.983 2.482 1.00 0.00 C ATOM 243 CD LYS A 20 5.310 -1.610 2.947 1.00 0.00 C ATOM 244 CE LYS A 20 6.407 -1.714 3.996 1.00 0.00 C ATOM 245 NZ LYS A 20 7.198 -0.457 4.097 1.00 0.00 N ATOM 0 H LYS A 20 3.411 -3.474 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 20 3.383 -5.100 1.907 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.311 -2.148 1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.757 -2.716 2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.938 -3.694 3.304 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.507 -3.336 1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.674 -1.038 2.093 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.462 -1.063 3.359 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.963 -1.942 4.965 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.071 -2.542 3.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.935 -0.568 4.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.643 -0.252 3.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.569 0.329 4.360 1.00 0.00 H new ATOM 259 N SER A 21 0.887 -4.294 2.602 1.00 0.00 N ATOM 260 CA SER A 21 -0.557 -4.380 2.787 1.00 0.00 C ATOM 261 C SER A 21 -1.045 -3.314 3.762 1.00 0.00 C ATOM 262 O SER A 21 -0.287 -2.836 4.607 1.00 0.00 O ATOM 263 CB SER A 21 -0.945 -5.770 3.297 1.00 0.00 C ATOM 264 OG SER A 21 -0.488 -6.782 2.417 1.00 0.00 O ATOM 0 H SER A 21 1.416 -4.174 3.466 1.00 0.00 H new ATOM 0 HA SER A 21 -1.033 -4.209 1.821 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.522 -5.928 4.289 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.028 -5.834 3.399 1.00 0.00 H new ATOM 0 HG SER A 21 -0.747 -7.660 2.766 1.00 0.00 H new ATOM 270 N PHE A 22 -2.315 -2.945 3.639 1.00 0.00 N ATOM 271 CA PHE A 22 -2.906 -1.934 4.509 1.00 0.00 C ATOM 272 C PHE A 22 -4.403 -2.174 4.684 1.00 0.00 C ATOM 273 O PHE A 22 -5.065 -2.704 3.792 1.00 0.00 O ATOM 274 CB PHE A 22 -2.666 -0.535 3.936 1.00 0.00 C ATOM 275 CG PHE A 22 -1.212 -0.191 3.785 1.00 0.00 C ATOM 276 CD1 PHE A 22 -0.486 0.298 4.859 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.570 -0.355 2.567 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.852 0.615 4.723 1.00 0.00 C ATOM 279 CE2 PHE A 22 0.768 -0.040 2.426 1.00 0.00 C ATOM 280 CZ PHE A 22 1.480 0.447 3.505 1.00 0.00 C ATOM 0 H PHE A 22 -2.956 -3.331 2.945 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.428 -2.007 5.486 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.152 -0.461 2.963 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.140 0.201 4.585 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.972 0.433 5.814 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.122 -0.733 1.719 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.406 0.994 5.569 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.257 -0.174 1.472 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.525 0.696 3.396 1.00 0.00 H new ATOM 290 N ARG A 23 -4.928 -1.780 5.839 1.00 0.00 N ATOM 291 CA ARG A 23 -6.345 -1.954 6.133 1.00 0.00 C ATOM 292 C ARG A 23 -7.092 -0.629 6.012 1.00 0.00 C ATOM 293 O ARG A 23 -7.998 -0.342 6.794 1.00 0.00 O ATOM 294 CB ARG A 23 -6.530 -2.529 7.539 1.00 0.00 C ATOM 295 CG ARG A 23 -7.820 -3.314 7.711 1.00 0.00 C ATOM 296 CD ARG A 23 -7.867 -4.020 9.057 1.00 0.00 C ATOM 297 NE ARG A 23 -9.237 -4.275 9.493 1.00 0.00 N ATOM 298 CZ ARG A 23 -9.964 -5.303 9.069 1.00 0.00 C ATOM 299 NH1 ARG A 23 -9.454 -6.167 8.203 1.00 0.00 N ATOM 300 NH2 ARG A 23 -11.204 -5.468 9.513 1.00 0.00 N ATOM 0 H ARG A 23 -4.393 -1.338 6.587 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.758 -2.652 5.405 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.686 -3.178 7.771 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.512 -1.713 8.261 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.672 -2.640 7.623 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.910 -4.048 6.910 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.326 -4.964 8.990 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.356 -3.412 9.803 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.659 -3.628 10.160 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.501 -6.044 7.860 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.014 -6.955 7.879 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.599 -4.805 10.180 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.762 -6.257 9.187 1.00 0.00 H new ATOM 314 N TRP A 24 -6.705 0.174 5.027 1.00 0.00 N ATOM 315 CA TRP A 24 -7.337 1.469 4.804 1.00 0.00 C ATOM 316 C TRP A 24 -6.874 2.082 3.488 1.00 0.00 C ATOM 317 O TRP A 24 -5.959 1.571 2.842 1.00 0.00 O ATOM 318 CB TRP A 24 -7.023 2.419 5.961 1.00 0.00 C ATOM 319 CG TRP A 24 -7.977 2.292 7.110 1.00 0.00 C ATOM 320 CD1 TRP A 24 -7.681 1.890 8.381 1.00 0.00 C ATOM 321 CD2 TRP A 24 -9.383 2.564 7.092 1.00 0.00 C ATOM 322 NE1 TRP A 24 -8.817 1.897 9.154 1.00 0.00 N ATOM 323 CE2 TRP A 24 -9.874 2.308 8.387 1.00 0.00 C ATOM 324 CE3 TRP A 24 -10.273 3.003 6.108 1.00 0.00 C ATOM 325 CZ2 TRP A 24 -11.216 2.474 8.720 1.00 0.00 C ATOM 326 CZ3 TRP A 24 -11.605 3.167 6.440 1.00 0.00 C ATOM 327 CH2 TRP A 24 -12.066 2.904 7.737 1.00 0.00 C ATOM 0 H TRP A 24 -5.957 -0.049 4.370 1.00 0.00 H new ATOM 0 HA TRP A 24 -8.415 1.314 4.752 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -6.011 2.226 6.316 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.042 3.445 5.594 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.698 1.608 8.728 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -8.865 1.638 10.139 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -9.927 3.210 5.106 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -11.573 2.271 9.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.302 3.504 5.687 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.112 3.043 7.965 1.00 0.00 H new ATOM 338 N ALA A 25 -7.510 3.181 3.094 1.00 0.00 N ATOM 339 CA ALA A 25 -7.161 3.864 1.855 1.00 0.00 C ATOM 340 C ALA A 25 -6.085 4.918 2.094 1.00 0.00 C ATOM 341 O ALA A 25 -5.143 5.045 1.313 1.00 0.00 O ATOM 342 CB ALA A 25 -8.397 4.499 1.235 1.00 0.00 C ATOM 0 H ALA A 25 -8.270 3.617 3.616 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.761 3.124 1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.121 5.006 0.310 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.134 3.725 1.019 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.823 5.222 1.931 1.00 0.00 H new ATOM 348 N SER A 26 -6.234 5.673 3.178 1.00 0.00 N ATOM 349 CA SER A 26 -5.277 6.720 3.517 1.00 0.00 C ATOM 350 C SER A 26 -3.949 6.118 3.967 1.00 0.00 C ATOM 351 O SER A 26 -2.883 6.518 3.498 1.00 0.00 O ATOM 352 CB SER A 26 -5.842 7.619 4.619 1.00 0.00 C ATOM 353 OG SER A 26 -6.038 6.892 5.819 1.00 0.00 O ATOM 0 H SER A 26 -7.008 5.579 3.836 1.00 0.00 H new ATOM 0 HA SER A 26 -5.100 7.319 2.624 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.160 8.450 4.801 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.789 8.049 4.292 1.00 0.00 H new ATOM 0 HG SER A 26 -6.398 7.489 6.508 1.00 0.00 H new ATOM 359 N CYS A 27 -4.023 5.155 4.879 1.00 0.00 N ATOM 360 CA CYS A 27 -2.827 4.497 5.394 1.00 0.00 C ATOM 361 C CYS A 27 -1.886 4.113 4.258 1.00 0.00 C ATOM 362 O CYS A 27 -0.683 4.373 4.318 1.00 0.00 O ATOM 363 CB CYS A 27 -3.210 3.254 6.198 1.00 0.00 C ATOM 364 SG CYS A 27 -1.974 2.755 7.420 1.00 0.00 S ATOM 0 H CYS A 27 -4.898 4.813 5.277 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.309 5.199 6.048 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.155 3.441 6.708 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.379 2.426 5.509 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.389 1.696 8.050 1.00 0.00 H new ATOM 370 N LEU A 28 -2.439 3.490 3.223 1.00 0.00 N ATOM 371 CA LEU A 28 -1.649 3.068 2.072 1.00 0.00 C ATOM 372 C LEU A 28 -1.095 4.273 1.319 1.00 0.00 C ATOM 373 O LEU A 28 0.074 4.294 0.933 1.00 0.00 O ATOM 374 CB LEU A 28 -2.499 2.211 1.132 1.00 0.00 C ATOM 375 CG LEU A 28 -2.008 2.112 -0.313 1.00 0.00 C ATOM 376 CD1 LEU A 28 -0.616 1.502 -0.363 1.00 0.00 C ATOM 377 CD2 LEU A 28 -2.980 1.295 -1.152 1.00 0.00 C ATOM 0 H LEU A 28 -3.432 3.266 3.157 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.810 2.475 2.436 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.558 1.204 1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.513 2.612 1.124 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.957 3.118 -0.729 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.283 1.439 -1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.075 2.126 0.203 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.641 0.502 0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.615 1.235 -2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.063 0.290 -0.737 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.959 1.773 -1.143 1.00 0.00 H new ATOM 389 N LEU A 29 -1.942 5.277 1.116 1.00 0.00 N ATOM 390 CA LEU A 29 -1.537 6.488 0.411 1.00 0.00 C ATOM 391 C LEU A 29 -0.296 7.102 1.052 1.00 0.00 C ATOM 392 O LEU A 29 0.742 7.247 0.407 1.00 0.00 O ATOM 393 CB LEU A 29 -2.679 7.506 0.407 1.00 0.00 C ATOM 394 CG LEU A 29 -3.805 7.247 -0.595 1.00 0.00 C ATOM 395 CD1 LEU A 29 -4.921 8.265 -0.418 1.00 0.00 C ATOM 396 CD2 LEU A 29 -3.270 7.281 -2.019 1.00 0.00 C ATOM 0 H LEU A 29 -2.913 5.276 1.430 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.296 6.217 -0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.111 7.542 1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.260 8.492 0.205 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.213 6.254 -0.406 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.713 8.065 -1.139 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.323 8.192 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.527 9.268 -0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.085 7.095 -2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.835 8.260 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.506 6.513 -2.139 1.00 0.00 H new ATOM 408 N LYS A 30 -0.411 7.460 2.326 1.00 0.00 N ATOM 409 CA LYS A 30 0.701 8.056 3.057 1.00 0.00 C ATOM 410 C LYS A 30 1.994 7.287 2.801 1.00 0.00 C ATOM 411 O LYS A 30 3.074 7.876 2.728 1.00 0.00 O ATOM 412 CB LYS A 30 0.399 8.079 4.557 1.00 0.00 C ATOM 413 CG LYS A 30 1.447 8.810 5.378 1.00 0.00 C ATOM 414 CD LYS A 30 2.568 7.878 5.808 1.00 0.00 C ATOM 415 CE LYS A 30 2.261 7.215 7.142 1.00 0.00 C ATOM 416 NZ LYS A 30 3.293 6.208 7.511 1.00 0.00 N ATOM 0 H LYS A 30 -1.264 7.348 2.874 1.00 0.00 H new ATOM 0 HA LYS A 30 0.829 9.079 2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.570 8.552 4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.317 7.054 4.918 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.860 9.632 4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.979 9.249 6.259 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.719 7.113 5.046 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.499 8.439 5.885 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.201 7.976 7.920 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.285 6.733 7.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.048 5.779 8.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.333 5.468 6.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.221 6.672 7.584 1.00 0.00 H new ATOM 430 N HIS A 31 1.877 5.971 2.663 1.00 0.00 N ATOM 431 CA HIS A 31 3.037 5.122 2.412 1.00 0.00 C ATOM 432 C HIS A 31 3.542 5.301 0.983 1.00 0.00 C ATOM 433 O HIS A 31 4.745 5.416 0.751 1.00 0.00 O ATOM 434 CB HIS A 31 2.686 3.655 2.661 1.00 0.00 C ATOM 435 CG HIS A 31 3.566 2.695 1.922 1.00 0.00 C ATOM 436 ND1 HIS A 31 4.864 2.420 2.300 1.00 0.00 N ATOM 437 CD2 HIS A 31 3.328 1.941 0.823 1.00 0.00 C ATOM 438 CE1 HIS A 31 5.386 1.541 1.464 1.00 0.00 C ATOM 439 NE2 HIS A 31 4.475 1.234 0.559 1.00 0.00 N ATOM 0 H HIS A 31 0.991 5.469 2.721 1.00 0.00 H new ATOM 0 HA HIS A 31 3.829 5.420 3.099 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.755 3.450 3.729 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.650 3.483 2.370 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.408 1.903 0.259 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.388 1.141 1.512 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.603 0.578 -0.211 1.00 0.00 H new ATOM 447 N GLN A 32 2.615 5.323 0.031 1.00 0.00 N ATOM 448 CA GLN A 32 2.967 5.486 -1.374 1.00 0.00 C ATOM 449 C GLN A 32 3.998 6.596 -1.551 1.00 0.00 C ATOM 450 O GLN A 32 4.721 6.632 -2.547 1.00 0.00 O ATOM 451 CB GLN A 32 1.719 5.796 -2.202 1.00 0.00 C ATOM 452 CG GLN A 32 0.758 4.624 -2.317 1.00 0.00 C ATOM 453 CD GLN A 32 -0.598 5.031 -2.857 1.00 0.00 C ATOM 454 OE1 GLN A 32 -0.808 6.185 -3.233 1.00 0.00 O ATOM 455 NE2 GLN A 32 -1.527 4.084 -2.900 1.00 0.00 N ATOM 0 H GLN A 32 1.615 5.230 0.207 1.00 0.00 H new ATOM 0 HA GLN A 32 3.403 4.550 -1.724 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.196 6.641 -1.754 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.024 6.104 -3.202 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.192 3.866 -2.969 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.631 4.166 -1.336 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.309 3.141 -2.578 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.459 4.299 -3.255 1.00 0.00 H new ATOM 464 N ARG A 33 4.060 7.500 -0.579 1.00 0.00 N ATOM 465 CA ARG A 33 5.001 8.613 -0.629 1.00 0.00 C ATOM 466 C ARG A 33 6.428 8.109 -0.824 1.00 0.00 C ATOM 467 O ARG A 33 7.189 8.660 -1.619 1.00 0.00 O ATOM 468 CB ARG A 33 4.912 9.442 0.653 1.00 0.00 C ATOM 469 CG ARG A 33 3.712 10.373 0.694 1.00 0.00 C ATOM 470 CD ARG A 33 3.562 11.029 2.058 1.00 0.00 C ATOM 471 NE ARG A 33 2.727 12.226 2.001 1.00 0.00 N ATOM 472 CZ ARG A 33 2.347 12.909 3.075 1.00 0.00 C ATOM 473 NH1 ARG A 33 2.726 12.515 4.283 1.00 0.00 N ATOM 474 NH2 ARG A 33 1.587 13.988 2.942 1.00 0.00 N ATOM 0 H ARG A 33 3.470 7.484 0.253 1.00 0.00 H new ATOM 0 HA ARG A 33 4.737 9.242 -1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.868 8.768 1.509 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.823 10.032 0.758 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.820 11.142 -0.071 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.807 9.813 0.457 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.126 10.316 2.757 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.547 11.292 2.444 1.00 0.00 H new ATOM 0 HE ARG A 33 2.419 12.556 1.086 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.311 11.686 4.389 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.433 13.041 5.106 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.294 14.294 2.014 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.296 14.512 3.767 1.00 0.00 H new ATOM 488 N VAL A 34 6.784 7.058 -0.092 1.00 0.00 N ATOM 489 CA VAL A 34 8.119 6.479 -0.184 1.00 0.00 C ATOM 490 C VAL A 34 8.497 6.197 -1.634 1.00 0.00 C ATOM 491 O VAL A 34 9.675 6.204 -1.993 1.00 0.00 O ATOM 492 CB VAL A 34 8.222 5.172 0.625 1.00 0.00 C ATOM 493 CG1 VAL A 34 8.032 5.447 2.109 1.00 0.00 C ATOM 494 CG2 VAL A 34 7.204 4.157 0.128 1.00 0.00 C ATOM 0 H VAL A 34 6.166 6.590 0.571 1.00 0.00 H new ATOM 0 HA VAL A 34 8.810 7.211 0.233 1.00 0.00 H new ATOM 0 HB VAL A 34 9.218 4.753 0.482 1.00 0.00 H new ATOM 0 HG11 VAL A 34 8.108 4.512 2.665 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.802 6.137 2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.049 5.889 2.274 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.291 3.240 0.710 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.199 4.565 0.240 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.392 3.938 -0.923 1.00 0.00 H new ATOM 504 N HIS A 35 7.489 5.948 -2.465 1.00 0.00 N ATOM 505 CA HIS A 35 7.715 5.664 -3.878 1.00 0.00 C ATOM 506 C HIS A 35 7.634 6.942 -4.708 1.00 0.00 C ATOM 507 O HIS A 35 8.088 6.980 -5.852 1.00 0.00 O ATOM 508 CB HIS A 35 6.693 4.647 -4.385 1.00 0.00 C ATOM 509 CG HIS A 35 6.722 3.347 -3.642 1.00 0.00 C ATOM 510 ND1 HIS A 35 7.774 2.458 -3.721 1.00 0.00 N ATOM 511 CD2 HIS A 35 5.822 2.788 -2.799 1.00 0.00 C ATOM 512 CE1 HIS A 35 7.518 1.408 -2.962 1.00 0.00 C ATOM 513 NE2 HIS A 35 6.340 1.583 -2.391 1.00 0.00 N ATOM 0 H HIS A 35 6.508 5.937 -2.184 1.00 0.00 H new ATOM 0 HA HIS A 35 8.716 5.245 -3.984 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.695 5.078 -4.308 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.877 4.456 -5.442 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.873 3.211 -2.503 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.163 0.551 -2.831 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.888 0.930 -1.751 1.00 0.00 H new