USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 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 24 HIS : no HD1:sc= 0 K(o=0,f=-1.4) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 140:sc= -0.935 USER MOD Set 2.2: A 18 CYS SG : rot -47:sc= -0.0392 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.19 K(o=-8.3,f=-7.3) USER MOD Set 2.4: A 32 GLN : amide:sc= -3.59 K(o=-8.3,f=-4.1!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -2.59! K(o=-8.3!,f=-4.3) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.61 K(o=-0.61,f=-5.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0548 K(o=-0.055,f=-0.65) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.532 -8.079 1.115 1.00 0.00 N ATOM 103 CA LYS A 11 -6.039 -6.723 0.941 1.00 0.00 C ATOM 104 C LYS A 11 -5.293 -6.002 -0.177 1.00 0.00 C ATOM 105 O LYS A 11 -4.099 -6.210 -0.394 1.00 0.00 O ATOM 106 CB LYS A 11 -5.908 -5.936 2.247 1.00 0.00 C ATOM 107 CG LYS A 11 -6.536 -6.632 3.442 1.00 0.00 C ATOM 108 CD LYS A 11 -7.993 -6.239 3.615 1.00 0.00 C ATOM 109 CE LYS A 11 -8.917 -7.172 2.848 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.157 -6.480 2.398 1.00 0.00 N ATOM 0 HA LYS A 11 -7.092 -6.788 0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.852 -5.762 2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.373 -4.958 2.121 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.462 -7.712 3.315 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.980 -6.379 4.345 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.253 -6.257 4.673 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.138 -5.216 3.269 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.390 -7.573 1.982 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.183 -8.019 3.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.760 -7.150 1.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.673 -6.119 3.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.905 -5.687 1.774 1.00 0.00 H new ATOM 124 N PRO A 12 -6.010 -5.131 -0.903 1.00 0.00 N ATOM 125 CA PRO A 12 -5.434 -4.360 -2.008 1.00 0.00 C ATOM 126 C PRO A 12 -4.452 -3.298 -1.525 1.00 0.00 C ATOM 127 O PRO A 12 -3.751 -2.677 -2.325 1.00 0.00 O ATOM 128 CB PRO A 12 -6.656 -3.703 -2.656 1.00 0.00 C ATOM 129 CG PRO A 12 -7.667 -3.624 -1.565 1.00 0.00 C ATOM 130 CD PRO A 12 -7.437 -4.832 -0.700 1.00 0.00 C ATOM 0 HA PRO A 12 -4.860 -4.989 -2.688 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.414 -2.714 -3.044 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.024 -4.293 -3.495 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.551 -2.705 -0.991 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.679 -3.621 -1.970 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.659 -4.625 0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.069 -5.668 -1.000 1.00 0.00 H new ATOM 138 N TYR A 13 -4.405 -3.096 -0.213 1.00 0.00 N ATOM 139 CA TYR A 13 -3.509 -2.108 0.376 1.00 0.00 C ATOM 140 C TYR A 13 -2.508 -2.772 1.316 1.00 0.00 C ATOM 141 O TYR A 13 -2.862 -3.209 2.412 1.00 0.00 O ATOM 142 CB TYR A 13 -4.312 -1.048 1.133 1.00 0.00 C ATOM 143 CG TYR A 13 -5.388 -0.392 0.298 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.107 0.726 -0.478 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.685 -0.889 0.285 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.087 1.329 -1.242 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.671 -0.293 -0.477 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.367 0.816 -1.239 1.00 0.00 C ATOM 149 OH TYR A 13 -8.347 1.414 -1.998 1.00 0.00 O ATOM 0 H TYR A 13 -4.977 -3.603 0.463 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.957 -1.628 -0.432 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.773 -1.509 2.007 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.630 -0.281 1.499 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.105 1.130 -0.484 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.927 -1.757 0.881 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.852 2.198 -1.839 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.674 -0.693 -0.476 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.191 0.929 -1.884 1.00 0.00 H new ATOM 159 N LYS A 14 -1.255 -2.844 0.880 1.00 0.00 N ATOM 160 CA LYS A 14 -0.200 -3.453 1.681 1.00 0.00 C ATOM 161 C LYS A 14 1.073 -2.612 1.634 1.00 0.00 C ATOM 162 O LYS A 14 1.462 -2.116 0.576 1.00 0.00 O ATOM 163 CB LYS A 14 0.094 -4.870 1.184 1.00 0.00 C ATOM 164 CG LYS A 14 1.462 -5.387 1.592 1.00 0.00 C ATOM 165 CD LYS A 14 1.797 -6.693 0.892 1.00 0.00 C ATOM 166 CE LYS A 14 3.296 -6.949 0.875 1.00 0.00 C ATOM 167 NZ LYS A 14 3.668 -7.999 -0.112 1.00 0.00 N ATOM 0 H LYS A 14 -0.945 -2.488 -0.024 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.545 -3.502 2.714 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.670 -5.546 1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.018 -4.888 0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.220 -4.641 1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.489 -5.535 2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.292 -7.517 1.396 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.420 -6.666 -0.130 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.820 -6.024 0.635 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.624 -7.253 1.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.698 -8.144 -0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.188 -8.889 0.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.378 -7.698 -1.065 1.00 0.00 H new ATOM 181 N CYS A 15 1.718 -2.458 2.785 1.00 0.00 N ATOM 182 CA CYS A 15 2.947 -1.679 2.875 1.00 0.00 C ATOM 183 C CYS A 15 4.117 -2.435 2.252 1.00 0.00 C ATOM 184 O CYS A 15 4.161 -3.664 2.282 1.00 0.00 O ATOM 185 CB CYS A 15 3.259 -1.348 4.336 1.00 0.00 C ATOM 186 SG CYS A 15 4.678 -0.227 4.557 1.00 0.00 S ATOM 0 H CYS A 15 1.410 -2.863 3.669 1.00 0.00 H new ATOM 0 HA CYS A 15 2.801 -0.751 2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.378 -0.896 4.791 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.455 -2.276 4.874 1.00 0.00 H new ATOM 0 HG CYS A 15 4.414 0.626 5.502 1.00 0.00 H new ATOM 191 N ASN A 16 5.063 -1.690 1.689 1.00 0.00 N ATOM 192 CA ASN A 16 6.233 -2.290 1.058 1.00 0.00 C ATOM 193 C ASN A 16 7.477 -2.091 1.920 1.00 0.00 C ATOM 194 O ASN A 16 8.399 -2.905 1.893 1.00 0.00 O ATOM 195 CB ASN A 16 6.458 -1.684 -0.329 1.00 0.00 C ATOM 196 CG ASN A 16 5.217 -1.754 -1.198 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.156 -2.191 -0.751 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.345 -1.323 -2.447 1.00 0.00 N ATOM 0 H ASN A 16 5.042 -0.671 1.657 1.00 0.00 H new ATOM 0 HA ASN A 16 6.051 -3.360 0.954 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.766 -0.644 -0.223 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.275 -2.209 -0.824 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.545 -1.346 -3.079 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.244 -0.969 -2.775 1.00 0.00 H new ATOM 205 N GLU A 17 7.493 -1.003 2.683 1.00 0.00 N ATOM 206 CA GLU A 17 8.623 -0.698 3.553 1.00 0.00 C ATOM 207 C GLU A 17 8.792 -1.772 4.623 1.00 0.00 C ATOM 208 O GLU A 17 9.900 -2.248 4.872 1.00 0.00 O ATOM 209 CB GLU A 17 8.433 0.670 4.212 1.00 0.00 C ATOM 210 CG GLU A 17 8.594 1.836 3.252 1.00 0.00 C ATOM 211 CD GLU A 17 7.592 1.799 2.115 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.404 1.523 2.381 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.996 2.044 0.959 1.00 0.00 O ATOM 0 H GLU A 17 6.737 -0.319 2.717 1.00 0.00 H new ATOM 0 HA GLU A 17 9.524 -0.676 2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.440 0.713 4.660 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.153 0.776 5.023 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.481 2.771 3.800 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.604 1.827 2.842 1.00 0.00 H new ATOM 220 N CYS A 18 7.686 -2.149 5.254 1.00 0.00 N ATOM 221 CA CYS A 18 7.709 -3.166 6.299 1.00 0.00 C ATOM 222 C CYS A 18 6.932 -4.406 5.868 1.00 0.00 C ATOM 223 O CYS A 18 7.360 -5.534 6.108 1.00 0.00 O ATOM 224 CB CYS A 18 7.121 -2.607 7.597 1.00 0.00 C ATOM 225 SG CYS A 18 5.357 -2.168 7.485 1.00 0.00 S ATOM 0 H CYS A 18 6.761 -1.765 5.060 1.00 0.00 H new ATOM 0 HA CYS A 18 8.747 -3.451 6.471 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.251 -3.344 8.389 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.687 -1.722 7.888 1.00 0.00 H new ATOM 0 HG CYS A 18 5.149 -1.482 6.401 1.00 0.00 H new ATOM 230 N GLY A 19 5.786 -4.188 5.230 1.00 0.00 N ATOM 231 CA GLY A 19 4.967 -5.297 4.775 1.00 0.00 C ATOM 232 C GLY A 19 3.561 -5.249 5.340 1.00 0.00 C ATOM 233 O GLY A 19 2.610 -5.694 4.698 1.00 0.00 O ATOM 0 H GLY A 19 5.410 -3.263 5.020 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.918 -5.286 3.686 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.439 -6.236 5.064 1.00 0.00 H new ATOM 237 N LYS A 20 3.428 -4.708 6.546 1.00 0.00 N ATOM 238 CA LYS A 20 2.128 -4.603 7.199 1.00 0.00 C ATOM 239 C LYS A 20 1.036 -4.276 6.186 1.00 0.00 C ATOM 240 O LYS A 20 1.224 -3.439 5.304 1.00 0.00 O ATOM 241 CB LYS A 20 2.167 -3.529 8.289 1.00 0.00 C ATOM 242 CG LYS A 20 2.575 -4.060 9.652 1.00 0.00 C ATOM 243 CD LYS A 20 3.132 -2.956 10.536 1.00 0.00 C ATOM 244 CE LYS A 20 3.288 -3.421 11.976 1.00 0.00 C ATOM 245 NZ LYS A 20 4.441 -4.350 12.136 1.00 0.00 N ATOM 0 H LYS A 20 4.205 -4.335 7.092 1.00 0.00 H new ATOM 0 HA LYS A 20 1.899 -5.566 7.655 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.863 -2.745 7.990 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.183 -3.068 8.368 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.713 -4.517 10.138 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.324 -4.842 9.530 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.099 -2.632 10.150 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.469 -2.091 10.501 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.426 -2.556 12.624 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.373 -3.918 12.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.514 -4.644 13.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.298 -5.188 11.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.318 -3.867 11.853 1.00 0.00 H new ATOM 259 N VAL A 21 -0.108 -4.941 6.321 1.00 0.00 N ATOM 260 CA VAL A 21 -1.232 -4.719 5.419 1.00 0.00 C ATOM 261 C VAL A 21 -2.339 -3.927 6.106 1.00 0.00 C ATOM 262 O VAL A 21 -2.457 -3.939 7.331 1.00 0.00 O ATOM 263 CB VAL A 21 -1.811 -6.050 4.905 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.894 -5.797 3.868 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.706 -6.925 4.332 1.00 0.00 C ATOM 0 H VAL A 21 -0.280 -5.637 7.046 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.851 -4.147 4.573 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.263 -6.578 5.745 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.291 -6.749 3.517 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.697 -5.212 4.316 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.471 -5.248 3.027 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.133 -7.862 3.973 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.223 -6.406 3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.031 -7.135 5.107 1.00 0.00 H new ATOM 275 N PHE A 22 -3.149 -3.239 5.308 1.00 0.00 N ATOM 276 CA PHE A 22 -4.247 -2.440 5.838 1.00 0.00 C ATOM 277 C PHE A 22 -5.512 -2.636 5.008 1.00 0.00 C ATOM 278 O PHE A 22 -5.448 -3.011 3.837 1.00 0.00 O ATOM 279 CB PHE A 22 -3.864 -0.959 5.862 1.00 0.00 C ATOM 280 CG PHE A 22 -2.648 -0.668 6.694 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.395 -1.099 6.289 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.758 0.037 7.882 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.274 -0.833 7.053 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.640 0.307 8.649 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.397 -0.129 8.235 1.00 0.00 C ATOM 0 H PHE A 22 -3.065 -3.219 4.292 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.446 -2.773 6.857 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.685 -0.622 4.841 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.704 -0.381 6.246 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.293 -1.649 5.365 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.728 0.379 8.212 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.697 -1.175 6.726 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.739 0.859 9.572 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.477 0.080 8.834 1.00 0.00 H new ATOM 295 N ARG A 23 -6.662 -2.380 5.624 1.00 0.00 N ATOM 296 CA ARG A 23 -7.943 -2.530 4.944 1.00 0.00 C ATOM 297 C ARG A 23 -8.188 -1.369 3.984 1.00 0.00 C ATOM 298 O ARG A 23 -8.572 -1.573 2.832 1.00 0.00 O ATOM 299 CB ARG A 23 -9.080 -2.611 5.964 1.00 0.00 C ATOM 300 CG ARG A 23 -8.993 -3.822 6.878 1.00 0.00 C ATOM 301 CD ARG A 23 -8.188 -3.517 8.132 1.00 0.00 C ATOM 302 NE ARG A 23 -8.499 -4.439 9.220 1.00 0.00 N ATOM 303 CZ ARG A 23 -8.322 -4.148 10.504 1.00 0.00 C ATOM 304 NH1 ARG A 23 -7.837 -2.965 10.858 1.00 0.00 N ATOM 305 NH2 ARG A 23 -8.629 -5.040 11.437 1.00 0.00 N ATOM 0 H ARG A 23 -6.733 -2.068 6.592 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.914 -3.455 4.368 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.076 -1.706 6.572 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.032 -2.635 5.433 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.997 -4.141 7.158 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.533 -4.652 6.342 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.124 -3.573 7.902 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.391 -2.495 8.453 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.873 -5.357 8.981 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.599 -2.277 10.144 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.702 -2.744 11.844 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.002 -5.951 11.169 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.492 -4.815 12.422 1.00 0.00 H new ATOM 319 N HIS A 24 -7.964 -0.151 4.467 1.00 0.00 N ATOM 320 CA HIS A 24 -8.160 1.043 3.653 1.00 0.00 C ATOM 321 C HIS A 24 -6.856 1.820 3.505 1.00 0.00 C ATOM 322 O HIS A 24 -5.985 1.760 4.372 1.00 0.00 O ATOM 323 CB HIS A 24 -9.234 1.937 4.272 1.00 0.00 C ATOM 324 CG HIS A 24 -9.960 2.783 3.271 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.833 4.154 3.211 1.00 0.00 N ATOM 326 CD2 HIS A 24 -10.823 2.443 2.286 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.588 4.622 2.234 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.200 3.603 1.656 1.00 0.00 N ATOM 0 H HIS A 24 -7.647 0.035 5.418 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.488 0.728 2.662 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.955 1.312 4.799 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.771 2.586 5.016 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.154 1.445 2.041 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.688 5.660 1.955 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.847 3.668 0.870 1.00 0.00 H new ATOM 336 N ASN A 25 -6.729 2.550 2.401 1.00 0.00 N ATOM 337 CA ASN A 25 -5.530 3.338 2.140 1.00 0.00 C ATOM 338 C ASN A 25 -5.398 4.478 3.146 1.00 0.00 C ATOM 339 O ASN A 25 -4.318 4.724 3.682 1.00 0.00 O ATOM 340 CB ASN A 25 -5.564 3.900 0.717 1.00 0.00 C ATOM 341 CG ASN A 25 -4.755 5.175 0.580 1.00 0.00 C ATOM 342 OD1 ASN A 25 -3.604 5.242 1.010 1.00 0.00 O ATOM 343 ND2 ASN A 25 -5.357 6.196 -0.021 1.00 0.00 N ATOM 0 H ASN A 25 -7.441 2.612 1.674 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.665 2.683 2.245 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.178 3.152 0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.597 4.096 0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.863 7.080 -0.141 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.313 6.095 -0.362 1.00 0.00 H new ATOM 350 N SER A 26 -6.506 5.168 3.398 1.00 0.00 N ATOM 351 CA SER A 26 -6.514 6.284 4.337 1.00 0.00 C ATOM 352 C SER A 26 -5.621 5.989 5.538 1.00 0.00 C ATOM 353 O SER A 26 -4.699 6.747 5.842 1.00 0.00 O ATOM 354 CB SER A 26 -7.941 6.572 4.807 1.00 0.00 C ATOM 355 OG SER A 26 -8.748 7.030 3.736 1.00 0.00 O ATOM 0 H SER A 26 -7.409 4.974 2.965 1.00 0.00 H new ATOM 0 HA SER A 26 -6.124 7.162 3.823 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.376 5.668 5.234 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.922 7.321 5.599 1.00 0.00 H new ATOM 0 HG SER A 26 -9.655 7.205 4.062 1.00 0.00 H new ATOM 361 N TYR A 27 -5.900 4.883 6.218 1.00 0.00 N ATOM 362 CA TYR A 27 -5.125 4.488 7.387 1.00 0.00 C ATOM 363 C TYR A 27 -3.672 4.213 7.011 1.00 0.00 C ATOM 364 O TYR A 27 -2.748 4.767 7.607 1.00 0.00 O ATOM 365 CB TYR A 27 -5.738 3.246 8.037 1.00 0.00 C ATOM 366 CG TYR A 27 -7.154 3.455 8.526 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.497 4.585 9.258 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.148 2.524 8.254 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.789 4.780 9.707 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.443 2.711 8.698 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.758 3.840 9.424 1.00 0.00 C ATOM 372 OH TYR A 27 -11.046 4.031 9.869 1.00 0.00 O ATOM 0 H TYR A 27 -6.658 4.244 5.979 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.148 5.312 8.100 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.728 2.427 7.318 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.114 2.940 8.877 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.741 5.324 9.480 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.905 1.639 7.686 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.039 5.663 10.276 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.204 1.977 8.478 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.605 3.278 9.584 1.00 0.00 H new ATOM 382 N LEU A 28 -3.478 3.354 6.016 1.00 0.00 N ATOM 383 CA LEU A 28 -2.138 3.005 5.557 1.00 0.00 C ATOM 384 C LEU A 28 -1.256 4.245 5.458 1.00 0.00 C ATOM 385 O LEU A 28 -0.110 4.241 5.907 1.00 0.00 O ATOM 386 CB LEU A 28 -2.210 2.305 4.198 1.00 0.00 C ATOM 387 CG LEU A 28 -0.876 2.097 3.480 1.00 0.00 C ATOM 388 CD1 LEU A 28 -0.052 1.030 4.184 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.107 1.719 2.024 1.00 0.00 C ATOM 0 H LEU A 28 -4.231 2.887 5.512 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.696 2.326 6.286 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.681 1.332 4.337 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.864 2.885 3.547 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.320 3.034 3.508 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.894 0.895 3.659 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.144 1.340 5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.602 0.089 4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.147 1.575 1.529 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.683 0.795 1.975 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.657 2.516 1.524 1.00 0.00 H new ATOM 401 N SER A 29 -1.799 5.305 4.868 1.00 0.00 N ATOM 402 CA SER A 29 -1.060 6.553 4.709 1.00 0.00 C ATOM 403 C SER A 29 -0.520 7.039 6.050 1.00 0.00 C ATOM 404 O SER A 29 0.632 7.459 6.152 1.00 0.00 O ATOM 405 CB SER A 29 -1.957 7.625 4.087 1.00 0.00 C ATOM 406 OG SER A 29 -1.261 8.851 3.942 1.00 0.00 O ATOM 0 H SER A 29 -2.747 5.325 4.492 1.00 0.00 H new ATOM 0 HA SER A 29 -0.216 6.366 4.045 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.311 7.287 3.113 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.837 7.775 4.712 1.00 0.00 H new ATOM 0 HG SER A 29 -1.855 9.519 3.541 1.00 0.00 H new ATOM 412 N ARG A 30 -1.363 6.980 7.076 1.00 0.00 N ATOM 413 CA ARG A 30 -0.972 7.416 8.411 1.00 0.00 C ATOM 414 C ARG A 30 0.175 6.564 8.947 1.00 0.00 C ATOM 415 O ARG A 30 0.989 7.030 9.745 1.00 0.00 O ATOM 416 CB ARG A 30 -2.165 7.341 9.365 1.00 0.00 C ATOM 417 CG ARG A 30 -3.419 8.011 8.826 1.00 0.00 C ATOM 418 CD ARG A 30 -3.423 9.503 9.120 1.00 0.00 C ATOM 419 NE ARG A 30 -3.415 9.779 10.554 1.00 0.00 N ATOM 420 CZ ARG A 30 -3.871 10.906 11.088 1.00 0.00 C ATOM 421 NH1 ARG A 30 -4.369 11.858 10.311 1.00 0.00 N ATOM 422 NH2 ARG A 30 -3.830 11.083 12.403 1.00 0.00 N ATOM 0 H ARG A 30 -2.320 6.635 7.008 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.634 8.450 8.343 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.385 6.295 9.577 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.892 7.807 10.312 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.485 7.851 7.750 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.300 7.549 9.271 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.551 9.966 8.657 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.304 9.959 8.668 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.038 9.067 11.180 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.403 11.726 9.300 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.719 12.723 10.724 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.448 10.353 13.004 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.181 11.949 12.812 1.00 0.00 H new ATOM 436 N HIS A 31 0.232 5.312 8.505 1.00 0.00 N ATOM 437 CA HIS A 31 1.279 4.394 8.940 1.00 0.00 C ATOM 438 C HIS A 31 2.573 4.641 8.169 1.00 0.00 C ATOM 439 O HIS A 31 3.616 4.913 8.761 1.00 0.00 O ATOM 440 CB HIS A 31 0.828 2.945 8.751 1.00 0.00 C ATOM 441 CG HIS A 31 1.963 1.975 8.630 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.750 1.600 9.698 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.440 1.301 7.557 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.663 0.739 9.288 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.497 0.540 7.992 1.00 0.00 N ATOM 0 H HIS A 31 -0.434 4.910 7.846 1.00 0.00 H new ATOM 0 HA HIS A 31 1.467 4.573 9.999 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.202 2.655 9.595 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.208 2.880 7.857 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.060 1.352 6.547 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.417 0.276 9.907 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.062 -0.078 7.410 1.00 0.00 H new ATOM 453 N GLN A 32 2.495 4.543 6.846 1.00 0.00 N ATOM 454 CA GLN A 32 3.660 4.754 5.995 1.00 0.00 C ATOM 455 C GLN A 32 4.500 5.922 6.502 1.00 0.00 C ATOM 456 O GLN A 32 5.704 5.987 6.253 1.00 0.00 O ATOM 457 CB GLN A 32 3.224 5.012 4.552 1.00 0.00 C ATOM 458 CG GLN A 32 2.694 3.774 3.846 1.00 0.00 C ATOM 459 CD GLN A 32 3.799 2.922 3.254 1.00 0.00 C ATOM 460 OE1 GLN A 32 4.968 3.309 3.259 1.00 0.00 O ATOM 461 NE2 GLN A 32 3.434 1.754 2.739 1.00 0.00 N ATOM 0 H GLN A 32 1.638 4.319 6.340 1.00 0.00 H new ATOM 0 HA GLN A 32 4.270 3.851 6.026 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.452 5.782 4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.071 5.406 3.990 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.118 3.176 4.552 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.010 4.077 3.053 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.454 1.473 2.756 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.134 1.138 2.326 1.00 0.00 H new ATOM 470 N ARG A 33 3.857 6.842 7.213 1.00 0.00 N ATOM 471 CA ARG A 33 4.544 8.008 7.753 1.00 0.00 C ATOM 472 C ARG A 33 5.825 7.599 8.474 1.00 0.00 C ATOM 473 O ARG A 33 6.901 8.129 8.198 1.00 0.00 O ATOM 474 CB ARG A 33 3.627 8.769 8.713 1.00 0.00 C ATOM 475 CG ARG A 33 2.330 9.238 8.072 1.00 0.00 C ATOM 476 CD ARG A 33 1.820 10.516 8.719 1.00 0.00 C ATOM 477 NE ARG A 33 2.432 11.706 8.134 1.00 0.00 N ATOM 478 CZ ARG A 33 1.990 12.292 7.027 1.00 0.00 C ATOM 479 NH1 ARG A 33 0.938 11.799 6.387 1.00 0.00 N ATOM 480 NH2 ARG A 33 2.600 13.372 6.557 1.00 0.00 N ATOM 0 H ARG A 33 2.861 6.802 7.428 1.00 0.00 H new ATOM 0 HA ARG A 33 4.808 8.660 6.920 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.392 8.128 9.563 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.162 9.634 9.105 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.489 9.406 7.007 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.575 8.457 8.162 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.737 10.572 8.607 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.028 10.489 9.789 1.00 0.00 H new ATOM 0 HE ARG A 33 3.244 12.109 8.601 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.467 10.968 6.745 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.600 12.251 5.537 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.410 13.754 7.046 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.259 13.821 5.707 1.00 0.00 H new ATOM 494 N ILE A 34 5.700 6.654 9.400 1.00 0.00 N ATOM 495 CA ILE A 34 6.848 6.173 10.160 1.00 0.00 C ATOM 496 C ILE A 34 8.025 5.863 9.241 1.00 0.00 C ATOM 497 O ILE A 34 9.181 5.897 9.663 1.00 0.00 O ATOM 498 CB ILE A 34 6.498 4.912 10.971 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.216 3.737 10.032 1.00 0.00 C ATOM 500 CG2 ILE A 34 5.300 5.177 11.871 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.561 2.391 10.628 1.00 0.00 C ATOM 0 H ILE A 34 4.816 6.206 9.642 1.00 0.00 H new ATOM 0 HA ILE A 34 7.128 6.971 10.848 1.00 0.00 H new ATOM 0 HB ILE A 34 7.350 4.654 11.600 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.161 3.745 9.760 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.783 3.874 9.111 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.065 4.276 12.438 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.535 5.988 12.560 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.441 5.456 11.261 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.335 1.605 9.907 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.622 2.363 10.874 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.974 2.233 11.533 1.00 0.00 H new ATOM 513 N HIS A 35 7.722 5.562 7.982 1.00 0.00 N ATOM 514 CA HIS A 35 8.756 5.248 7.002 1.00 0.00 C ATOM 515 C HIS A 35 9.279 6.518 6.339 1.00 0.00 C ATOM 516 O HIS A 35 10.485 6.766 6.312 1.00 0.00 O ATOM 517 CB HIS A 35 8.209 4.293 5.941 1.00 0.00 C ATOM 518 CG HIS A 35 7.787 2.965 6.491 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.571 2.222 7.348 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.654 2.248 6.303 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.939 1.105 7.661 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.773 1.097 7.041 1.00 0.00 N ATOM 0 H HIS A 35 6.770 5.529 7.617 1.00 0.00 H new ATOM 0 HA HIS A 35 9.582 4.765 7.524 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.357 4.760 5.448 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.971 4.135 5.178 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.813 2.529 5.687 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.313 0.330 8.313 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.075 0.356 7.101 1.00 0.00 H new