USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 40:sc= 0.167 USER MOD Set 1.2: A 18 CYS SG : rot -32:sc= -0.0709 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.181 K(o=-0.38,f=-3.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.657 K(o=-0.38,f=-3) USER MOD Single : A 11 ASN : amide:sc= -0.81 K(o=-0.81,f=-4.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -50:sc= 1.12 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0221 X(o=-0.022,f=-0.48) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -34:sc= 0.982 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.530 10.028 -3.918 1.00 0.00 N ATOM 99 CA ASN A 11 11.860 9.228 -5.092 1.00 0.00 C ATOM 100 C ASN A 11 10.699 9.210 -6.082 1.00 0.00 C ATOM 101 O ASN A 11 9.552 9.495 -5.737 1.00 0.00 O ATOM 102 CB ASN A 11 12.213 7.798 -4.678 1.00 0.00 C ATOM 103 CG ASN A 11 13.710 7.576 -4.583 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.430 7.695 -5.575 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.185 7.252 -3.386 1.00 0.00 N ATOM 0 HA ASN A 11 12.723 9.682 -5.579 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.754 7.578 -3.714 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.790 7.099 -5.399 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.184 7.091 -3.260 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.551 7.165 -2.592 1.00 0.00 H new ATOM 112 N PRO A 12 11.002 8.868 -7.343 1.00 0.00 N ATOM 113 CA PRO A 12 9.997 8.804 -8.409 1.00 0.00 C ATOM 114 C PRO A 12 9.027 7.642 -8.222 1.00 0.00 C ATOM 115 O PRO A 12 7.842 7.753 -8.538 1.00 0.00 O ATOM 116 CB PRO A 12 10.835 8.603 -9.674 1.00 0.00 C ATOM 117 CG PRO A 12 12.091 7.959 -9.198 1.00 0.00 C ATOM 118 CD PRO A 12 12.348 8.516 -7.825 1.00 0.00 C ATOM 0 HA PRO A 12 9.371 9.696 -8.433 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.316 7.973 -10.397 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.040 9.553 -10.168 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.985 6.875 -9.166 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.921 8.179 -9.870 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.828 7.783 -7.177 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.003 9.387 -7.861 1.00 0.00 H new ATOM 126 N PHE A 13 9.537 6.528 -7.707 1.00 0.00 N ATOM 127 CA PHE A 13 8.715 5.346 -7.479 1.00 0.00 C ATOM 128 C PHE A 13 7.717 5.587 -6.351 1.00 0.00 C ATOM 129 O PHE A 13 8.002 5.316 -5.184 1.00 0.00 O ATOM 130 CB PHE A 13 9.599 4.142 -7.144 1.00 0.00 C ATOM 131 CG PHE A 13 10.591 3.809 -8.222 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.220 3.034 -9.309 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.895 4.272 -8.147 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.132 2.726 -10.300 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.811 3.967 -9.137 1.00 0.00 C ATOM 136 CZ PHE A 13 12.429 3.194 -10.215 1.00 0.00 C ATOM 0 H PHE A 13 10.515 6.419 -7.440 1.00 0.00 H new ATOM 0 HA PHE A 13 8.160 5.138 -8.394 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.136 4.342 -6.217 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.964 3.274 -6.964 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.207 2.667 -9.382 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.199 4.878 -7.306 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.831 2.119 -11.141 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.825 4.333 -9.067 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.142 2.956 -10.990 1.00 0.00 H new ATOM 146 N LYS A 14 6.543 6.098 -6.707 1.00 0.00 N ATOM 147 CA LYS A 14 5.500 6.376 -5.727 1.00 0.00 C ATOM 148 C LYS A 14 4.335 5.404 -5.881 1.00 0.00 C ATOM 149 O LYS A 14 4.036 4.948 -6.986 1.00 0.00 O ATOM 150 CB LYS A 14 5.001 7.815 -5.877 1.00 0.00 C ATOM 151 CG LYS A 14 4.752 8.514 -4.552 1.00 0.00 C ATOM 152 CD LYS A 14 3.267 8.718 -4.300 1.00 0.00 C ATOM 153 CE LYS A 14 2.875 10.182 -4.434 1.00 0.00 C ATOM 154 NZ LYS A 14 2.444 10.516 -5.819 1.00 0.00 N ATOM 0 H LYS A 14 6.290 6.328 -7.668 1.00 0.00 H new ATOM 0 HA LYS A 14 5.928 6.248 -4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.733 8.387 -6.448 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.077 7.812 -6.456 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.182 7.925 -3.742 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.259 9.479 -4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.691 8.120 -5.006 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.014 8.362 -3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.067 10.407 -3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.720 10.811 -4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.185 11.522 -5.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.224 10.326 -6.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.622 9.934 -6.077 1.00 0.00 H new ATOM 168 N CYS A 15 3.679 5.091 -4.769 1.00 0.00 N ATOM 169 CA CYS A 15 2.546 4.174 -4.780 1.00 0.00 C ATOM 170 C CYS A 15 1.272 4.890 -5.219 1.00 0.00 C ATOM 171 O CYS A 15 1.067 6.062 -4.906 1.00 0.00 O ATOM 172 CB CYS A 15 2.347 3.558 -3.394 1.00 0.00 C ATOM 173 SG CYS A 15 0.969 2.371 -3.298 1.00 0.00 S ATOM 0 H CYS A 15 3.913 5.460 -3.847 1.00 0.00 H new ATOM 0 HA CYS A 15 2.760 3.380 -5.495 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.267 3.055 -3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.174 4.358 -2.674 1.00 0.00 H new ATOM 0 HG CYS A 15 0.947 1.644 -4.375 1.00 0.00 H new ATOM 178 N SER A 16 0.418 4.174 -5.945 1.00 0.00 N ATOM 179 CA SER A 16 -0.835 4.741 -6.430 1.00 0.00 C ATOM 180 C SER A 16 -1.889 4.752 -5.327 1.00 0.00 C ATOM 181 O SER A 16 -2.528 5.773 -5.072 1.00 0.00 O ATOM 182 CB SER A 16 -1.347 3.947 -7.632 1.00 0.00 C ATOM 183 OG SER A 16 -2.004 4.793 -8.560 1.00 0.00 O ATOM 0 H SER A 16 0.571 3.201 -6.210 1.00 0.00 H new ATOM 0 HA SER A 16 -0.645 5.769 -6.737 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.513 3.444 -8.121 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.033 3.171 -7.293 1.00 0.00 H new ATOM 0 HG SER A 16 -2.320 4.261 -9.320 1.00 0.00 H new ATOM 189 N LYS A 17 -2.065 3.608 -4.674 1.00 0.00 N ATOM 190 CA LYS A 17 -3.040 3.483 -3.597 1.00 0.00 C ATOM 191 C LYS A 17 -2.798 4.535 -2.520 1.00 0.00 C ATOM 192 O LYS A 17 -3.600 5.452 -2.341 1.00 0.00 O ATOM 193 CB LYS A 17 -2.975 2.083 -2.983 1.00 0.00 C ATOM 194 CG LYS A 17 -3.239 0.968 -3.980 1.00 0.00 C ATOM 195 CD LYS A 17 -4.568 0.282 -3.710 1.00 0.00 C ATOM 196 CE LYS A 17 -4.826 -0.842 -4.702 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.155 -1.478 -4.486 1.00 0.00 N ATOM 0 H LYS A 17 -1.545 2.753 -4.872 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.033 3.642 -4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.991 1.936 -2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.703 2.016 -2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.237 1.375 -4.991 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.433 0.235 -3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.573 -0.118 -2.696 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.375 1.013 -3.769 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.772 -0.450 -5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.044 -1.595 -4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.293 -2.239 -5.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.198 -1.875 -3.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.904 -0.765 -4.600 1.00 0.00 H new ATOM 211 N CYS A 18 -1.687 4.397 -1.804 1.00 0.00 N ATOM 212 CA CYS A 18 -1.338 5.336 -0.744 1.00 0.00 C ATOM 213 C CYS A 18 -0.213 6.265 -1.190 1.00 0.00 C ATOM 214 O CYS A 18 0.156 6.293 -2.364 1.00 0.00 O ATOM 215 CB CYS A 18 -0.920 4.579 0.518 1.00 0.00 C ATOM 216 SG CYS A 18 0.622 3.625 0.337 1.00 0.00 S ATOM 0 H CYS A 18 -1.013 3.644 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.218 5.940 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.800 5.292 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.723 3.900 0.804 1.00 0.00 H new ATOM 0 HG CYS A 18 0.731 3.205 -0.888 1.00 0.00 H new ATOM 221 N ASP A 19 0.329 7.024 -0.244 1.00 0.00 N ATOM 222 CA ASP A 19 1.413 7.954 -0.538 1.00 0.00 C ATOM 223 C ASP A 19 2.753 7.390 -0.076 1.00 0.00 C ATOM 224 O ASP A 19 3.432 7.984 0.762 1.00 0.00 O ATOM 225 CB ASP A 19 1.154 9.303 0.136 1.00 0.00 C ATOM 226 CG ASP A 19 1.975 10.422 -0.473 1.00 0.00 C ATOM 227 OD1 ASP A 19 2.950 10.119 -1.192 1.00 0.00 O ATOM 228 OD2 ASP A 19 1.643 11.601 -0.231 1.00 0.00 O ATOM 0 H ASP A 19 0.036 7.014 0.733 1.00 0.00 H new ATOM 0 HA ASP A 19 1.452 8.098 -1.618 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.095 9.548 0.056 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.384 9.225 1.199 1.00 0.00 H new ATOM 233 N ARG A 20 3.127 6.240 -0.627 1.00 0.00 N ATOM 234 CA ARG A 20 4.385 5.595 -0.269 1.00 0.00 C ATOM 235 C ARG A 20 5.408 5.739 -1.392 1.00 0.00 C ATOM 236 O ARG A 20 5.049 5.955 -2.550 1.00 0.00 O ATOM 237 CB ARG A 20 4.153 4.114 0.037 1.00 0.00 C ATOM 238 CG ARG A 20 3.930 3.825 1.513 1.00 0.00 C ATOM 239 CD ARG A 20 5.139 3.144 2.136 1.00 0.00 C ATOM 240 NE ARG A 20 5.094 3.178 3.595 1.00 0.00 N ATOM 241 CZ ARG A 20 6.152 2.960 4.368 1.00 0.00 C ATOM 242 NH1 ARG A 20 7.331 2.693 3.823 1.00 0.00 N ATOM 243 NH2 ARG A 20 6.032 3.008 5.689 1.00 0.00 N ATOM 0 H ARG A 20 2.577 5.736 -1.323 1.00 0.00 H new ATOM 0 HA ARG A 20 4.777 6.087 0.621 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.288 3.766 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.012 3.541 -0.311 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.724 4.756 2.040 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.052 3.190 1.632 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.186 2.109 1.799 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.049 3.633 1.790 1.00 0.00 H new ATOM 0 HE ARG A 20 4.201 3.380 4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.427 2.655 2.808 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.142 2.526 4.419 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.127 3.212 6.112 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.845 2.840 6.281 1.00 0.00 H new ATOM 257 N VAL A 21 6.684 5.618 -1.041 1.00 0.00 N ATOM 258 CA VAL A 21 7.760 5.734 -2.019 1.00 0.00 C ATOM 259 C VAL A 21 8.828 4.671 -1.789 1.00 0.00 C ATOM 260 O VAL A 21 8.997 4.175 -0.675 1.00 0.00 O ATOM 261 CB VAL A 21 8.417 7.126 -1.967 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.239 7.375 -3.223 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.362 8.207 -1.787 1.00 0.00 C ATOM 0 H VAL A 21 6.998 5.440 -0.087 1.00 0.00 H new ATOM 0 HA VAL A 21 7.312 5.588 -3.002 1.00 0.00 H new ATOM 0 HB VAL A 21 9.088 7.160 -1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.696 8.363 -3.169 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.019 6.618 -3.303 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.591 7.322 -4.098 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.844 9.184 -1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.664 8.177 -2.623 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.821 8.036 -0.856 1.00 0.00 H new ATOM 273 N PHE A 22 9.549 4.325 -2.851 1.00 0.00 N ATOM 274 CA PHE A 22 10.601 3.319 -2.766 1.00 0.00 C ATOM 275 C PHE A 22 11.788 3.698 -3.647 1.00 0.00 C ATOM 276 O PHE A 22 11.674 4.548 -4.531 1.00 0.00 O ATOM 277 CB PHE A 22 10.062 1.949 -3.180 1.00 0.00 C ATOM 278 CG PHE A 22 8.885 1.496 -2.364 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.602 1.909 -2.685 1.00 0.00 C ATOM 280 CD2 PHE A 22 9.062 0.658 -1.274 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.517 1.494 -1.936 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.981 0.240 -0.522 1.00 0.00 C ATOM 283 CZ PHE A 22 6.707 0.659 -0.852 1.00 0.00 C ATOM 0 H PHE A 22 9.424 4.727 -3.780 1.00 0.00 H new ATOM 0 HA PHE A 22 10.939 3.270 -1.731 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.774 1.983 -4.231 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.860 1.212 -3.092 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.448 2.563 -3.531 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.056 0.328 -1.010 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.522 1.822 -2.198 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.132 -0.414 0.324 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.861 0.335 -0.264 1.00 0.00 H new ATOM 293 N THR A 23 12.929 3.062 -3.400 1.00 0.00 N ATOM 294 CA THR A 23 14.137 3.332 -4.168 1.00 0.00 C ATOM 295 C THR A 23 14.289 2.346 -5.320 1.00 0.00 C ATOM 296 O THR A 23 15.393 2.123 -5.816 1.00 0.00 O ATOM 297 CB THR A 23 15.394 3.265 -3.280 1.00 0.00 C ATOM 298 OG1 THR A 23 16.551 3.631 -4.040 1.00 0.00 O ATOM 299 CG2 THR A 23 15.578 1.867 -2.708 1.00 0.00 C ATOM 0 H THR A 23 13.041 2.355 -2.673 1.00 0.00 H new ATOM 0 HA THR A 23 14.037 4.341 -4.569 1.00 0.00 H new ATOM 0 HB THR A 23 15.266 3.965 -2.454 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.567 3.121 -4.877 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.472 1.844 -2.084 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.709 1.603 -2.106 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.686 1.152 -3.523 1.00 0.00 H new ATOM 307 N GLN A 24 13.173 1.759 -5.741 1.00 0.00 N ATOM 308 CA GLN A 24 13.184 0.795 -6.835 1.00 0.00 C ATOM 309 C GLN A 24 11.763 0.446 -7.267 1.00 0.00 C ATOM 310 O GLN A 24 10.798 0.762 -6.571 1.00 0.00 O ATOM 311 CB GLN A 24 13.930 -0.473 -6.419 1.00 0.00 C ATOM 312 CG GLN A 24 15.353 -0.544 -6.949 1.00 0.00 C ATOM 313 CD GLN A 24 15.794 -1.963 -7.248 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.348 -2.572 -8.221 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.676 -2.498 -6.412 1.00 0.00 N ATOM 0 H GLN A 24 12.251 1.934 -5.342 1.00 0.00 H new ATOM 0 HA GLN A 24 13.700 1.249 -7.681 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.953 -0.530 -5.331 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.376 -1.343 -6.772 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.429 0.055 -7.857 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.031 -0.103 -6.218 1.00 0.00 H new ATOM 0 HE21 GLN A 24 17.019 -1.957 -5.618 1.00 0.00 H new ATOM 0 HE22 GLN A 24 17.010 -3.450 -6.564 1.00 0.00 H new ATOM 324 N ARG A 25 11.643 -0.208 -8.418 1.00 0.00 N ATOM 325 CA ARG A 25 10.341 -0.599 -8.942 1.00 0.00 C ATOM 326 C ARG A 25 9.896 -1.935 -8.354 1.00 0.00 C ATOM 327 O ARG A 25 8.702 -2.204 -8.232 1.00 0.00 O ATOM 328 CB ARG A 25 10.388 -0.692 -10.468 1.00 0.00 C ATOM 329 CG ARG A 25 9.017 -0.680 -11.123 1.00 0.00 C ATOM 330 CD ARG A 25 8.354 0.684 -11.004 1.00 0.00 C ATOM 331 NE ARG A 25 7.039 0.710 -11.637 1.00 0.00 N ATOM 332 CZ ARG A 25 6.278 1.797 -11.706 1.00 0.00 C ATOM 333 NH1 ARG A 25 6.700 2.940 -11.184 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.092 1.741 -12.299 1.00 0.00 N ATOM 0 H ARG A 25 12.432 -0.478 -9.005 1.00 0.00 H new ATOM 0 HA ARG A 25 9.618 0.164 -8.653 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.974 0.141 -10.856 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.908 -1.607 -10.752 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.113 -0.948 -12.175 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.384 -1.435 -10.658 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.255 0.948 -9.951 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.992 1.439 -11.463 1.00 0.00 H new ATOM 0 HE ARG A 25 6.685 -0.153 -12.049 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.611 2.987 -10.728 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.114 3.773 -11.239 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.764 0.863 -12.702 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.508 2.576 -12.352 1.00 0.00 H new ATOM 348 N ASN A 26 10.867 -2.768 -7.992 1.00 0.00 N ATOM 349 CA ASN A 26 10.575 -4.077 -7.418 1.00 0.00 C ATOM 350 C ASN A 26 9.939 -3.936 -6.039 1.00 0.00 C ATOM 351 O ASN A 26 8.940 -4.588 -5.735 1.00 0.00 O ATOM 352 CB ASN A 26 11.855 -4.909 -7.319 1.00 0.00 C ATOM 353 CG ASN A 26 12.249 -5.524 -8.649 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.408 -6.057 -9.372 1.00 0.00 O ATOM 355 ND2 ASN A 26 13.534 -5.451 -8.976 1.00 0.00 N ATOM 0 H ASN A 26 11.861 -2.560 -8.086 1.00 0.00 H new ATOM 0 HA ASN A 26 9.868 -4.585 -8.074 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.668 -4.279 -6.958 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.715 -5.701 -6.583 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.859 -5.847 -9.858 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.196 -4.999 -8.345 1.00 0.00 H new ATOM 362 N TYR A 27 10.524 -3.081 -5.208 1.00 0.00 N ATOM 363 CA TYR A 27 10.016 -2.856 -3.860 1.00 0.00 C ATOM 364 C TYR A 27 8.637 -2.205 -3.899 1.00 0.00 C ATOM 365 O TYR A 27 7.839 -2.356 -2.973 1.00 0.00 O ATOM 366 CB TYR A 27 10.985 -1.976 -3.067 1.00 0.00 C ATOM 367 CG TYR A 27 12.357 -2.588 -2.897 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.505 -3.918 -2.524 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.506 -1.835 -3.110 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.757 -4.481 -2.367 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.762 -2.390 -2.956 1.00 0.00 C ATOM 372 CZ TYR A 27 14.882 -3.713 -2.585 1.00 0.00 C ATOM 373 OH TYR A 27 16.131 -4.269 -2.430 1.00 0.00 O ATOM 0 H TYR A 27 11.351 -2.532 -5.444 1.00 0.00 H new ATOM 0 HA TYR A 27 9.927 -3.824 -3.367 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.085 -1.015 -3.571 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.560 -1.778 -2.083 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.626 -4.522 -2.354 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.415 -0.799 -3.401 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.854 -5.516 -2.075 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.645 -1.791 -3.125 1.00 0.00 H new ATOM 0 HH TYR A 27 16.815 -3.594 -2.622 1.00 0.00 H new ATOM 383 N LEU A 28 8.362 -1.481 -4.979 1.00 0.00 N ATOM 384 CA LEU A 28 7.079 -0.806 -5.141 1.00 0.00 C ATOM 385 C LEU A 28 5.991 -1.796 -5.546 1.00 0.00 C ATOM 386 O LEU A 28 4.898 -1.798 -4.980 1.00 0.00 O ATOM 387 CB LEU A 28 7.192 0.301 -6.190 1.00 0.00 C ATOM 388 CG LEU A 28 5.875 0.922 -6.656 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.044 1.369 -5.463 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.138 2.092 -7.593 1.00 0.00 C ATOM 0 H LEU A 28 9.010 -1.347 -5.755 1.00 0.00 H new ATOM 0 HA LEU A 28 6.805 -0.364 -4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.821 1.094 -5.786 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.708 -0.103 -7.061 1.00 0.00 H new ATOM 0 HG LEU A 28 5.312 0.165 -7.202 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.110 1.808 -5.814 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.825 0.509 -4.830 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.601 2.110 -4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.189 2.521 -7.914 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.722 2.851 -7.072 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.692 1.743 -8.464 1.00 0.00 H new ATOM 402 N VAL A 29 6.299 -2.638 -6.527 1.00 0.00 N ATOM 403 CA VAL A 29 5.349 -3.635 -7.005 1.00 0.00 C ATOM 404 C VAL A 29 4.863 -4.522 -5.865 1.00 0.00 C ATOM 405 O VAL A 29 3.660 -4.657 -5.641 1.00 0.00 O ATOM 406 CB VAL A 29 5.970 -4.522 -8.102 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.978 -5.581 -8.557 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.432 -3.672 -9.276 1.00 0.00 C ATOM 0 H VAL A 29 7.199 -2.650 -7.006 1.00 0.00 H new ATOM 0 HA VAL A 29 4.503 -3.090 -7.424 1.00 0.00 H new ATOM 0 HB VAL A 29 6.840 -5.029 -7.686 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.434 -6.198 -9.332 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.701 -6.208 -7.710 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.087 -5.097 -8.956 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.868 -4.314 -10.041 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.580 -3.136 -9.694 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.179 -2.956 -8.935 1.00 0.00 H new ATOM 418 N GLN A 30 5.806 -5.124 -5.147 1.00 0.00 N ATOM 419 CA GLN A 30 5.473 -5.998 -4.029 1.00 0.00 C ATOM 420 C GLN A 30 4.548 -5.293 -3.043 1.00 0.00 C ATOM 421 O GLN A 30 3.749 -5.933 -2.358 1.00 0.00 O ATOM 422 CB GLN A 30 6.746 -6.455 -3.314 1.00 0.00 C ATOM 423 CG GLN A 30 7.632 -7.352 -4.164 1.00 0.00 C ATOM 424 CD GLN A 30 7.743 -8.758 -3.608 1.00 0.00 C ATOM 425 OE1 GLN A 30 8.623 -9.051 -2.799 1.00 0.00 O ATOM 426 NE2 GLN A 30 6.847 -9.638 -4.041 1.00 0.00 N ATOM 0 H GLN A 30 6.806 -5.022 -5.320 1.00 0.00 H new ATOM 0 HA GLN A 30 4.954 -6.871 -4.426 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.317 -5.578 -3.010 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.470 -6.988 -2.404 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.232 -7.396 -5.177 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.627 -6.913 -4.233 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.134 -9.352 -4.712 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.872 -10.600 -3.702 1.00 0.00 H new ATOM 435 N HIS A 31 4.661 -3.970 -2.975 1.00 0.00 N ATOM 436 CA HIS A 31 3.834 -3.177 -2.072 1.00 0.00 C ATOM 437 C HIS A 31 2.481 -2.868 -2.705 1.00 0.00 C ATOM 438 O HIS A 31 1.480 -2.713 -2.007 1.00 0.00 O ATOM 439 CB HIS A 31 4.547 -1.876 -1.704 1.00 0.00 C ATOM 440 CG HIS A 31 3.684 -0.912 -0.950 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.595 -0.898 0.426 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.868 0.076 -1.387 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.761 0.055 0.802 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.307 0.661 -0.280 1.00 0.00 N ATOM 0 H HIS A 31 5.317 -3.425 -3.534 1.00 0.00 H new ATOM 0 HA HIS A 31 3.667 -3.760 -1.166 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.426 -2.110 -1.103 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.903 -1.396 -2.616 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.691 0.352 -2.416 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.496 0.297 1.821 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.646 1.438 -0.291 1.00 0.00 H new ATOM 452 N GLU A 32 2.460 -2.779 -4.031 1.00 0.00 N ATOM 453 CA GLU A 32 1.230 -2.487 -4.757 1.00 0.00 C ATOM 454 C GLU A 32 0.323 -3.713 -4.808 1.00 0.00 C ATOM 455 O GLU A 32 -0.898 -3.592 -4.907 1.00 0.00 O ATOM 456 CB GLU A 32 1.549 -2.016 -6.178 1.00 0.00 C ATOM 457 CG GLU A 32 2.210 -0.649 -6.232 1.00 0.00 C ATOM 458 CD GLU A 32 1.787 0.157 -7.444 1.00 0.00 C ATOM 459 OE1 GLU A 32 2.136 -0.245 -8.574 1.00 0.00 O ATOM 460 OE2 GLU A 32 1.107 1.188 -7.264 1.00 0.00 O ATOM 0 H GLU A 32 3.280 -2.905 -4.624 1.00 0.00 H new ATOM 0 HA GLU A 32 0.707 -1.691 -4.227 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.203 -2.746 -6.655 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.627 -1.987 -6.758 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.962 -0.094 -5.327 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.293 -0.774 -6.243 1.00 0.00 H new ATOM 467 N ARG A 33 0.930 -4.893 -4.740 1.00 0.00 N ATOM 468 CA ARG A 33 0.179 -6.142 -4.780 1.00 0.00 C ATOM 469 C ARG A 33 -0.440 -6.448 -3.419 1.00 0.00 C ATOM 470 O ARG A 33 -1.496 -7.075 -3.332 1.00 0.00 O ATOM 471 CB ARG A 33 1.088 -7.295 -5.210 1.00 0.00 C ATOM 472 CG ARG A 33 2.261 -7.529 -4.272 1.00 0.00 C ATOM 473 CD ARG A 33 2.965 -8.841 -4.576 1.00 0.00 C ATOM 474 NE ARG A 33 2.139 -9.997 -4.238 1.00 0.00 N ATOM 475 CZ ARG A 33 2.519 -11.255 -4.434 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.706 -11.517 -4.963 1.00 0.00 N ATOM 477 NH2 ARG A 33 1.711 -12.253 -4.101 1.00 0.00 N ATOM 0 H ARG A 33 1.940 -5.010 -4.657 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.624 -6.031 -5.508 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.497 -8.208 -5.273 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.469 -7.092 -6.211 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.970 -6.706 -4.362 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.908 -7.535 -3.241 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.223 -8.877 -5.634 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.900 -8.888 -4.018 1.00 0.00 H new ATOM 0 HE ARG A 33 1.220 -9.829 -3.829 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.330 -10.752 -5.220 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.996 -12.484 -5.113 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.797 -12.055 -3.694 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.004 -13.218 -4.252 1.00 0.00 H new ATOM 491 N THR A 34 0.226 -6.001 -2.358 1.00 0.00 N ATOM 492 CA THR A 34 -0.257 -6.228 -1.002 1.00 0.00 C ATOM 493 C THR A 34 -1.543 -5.452 -0.739 1.00 0.00 C ATOM 494 O THR A 34 -2.349 -5.836 0.109 1.00 0.00 O ATOM 495 CB THR A 34 0.797 -5.823 0.045 1.00 0.00 C ATOM 496 OG1 THR A 34 1.113 -4.433 -0.091 1.00 0.00 O ATOM 497 CG2 THR A 34 2.062 -6.653 -0.111 1.00 0.00 C ATOM 0 H THR A 34 1.101 -5.480 -2.412 1.00 0.00 H new ATOM 0 HA THR A 34 -0.456 -7.296 -0.912 1.00 0.00 H new ATOM 0 HB THR A 34 0.382 -6.006 1.036 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.061 -4.177 -1.035 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.792 -6.349 0.639 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.823 -7.708 0.022 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.479 -6.498 -1.106 1.00 0.00 H new ATOM 505 N HIS A 35 -1.729 -4.359 -1.472 1.00 0.00 N ATOM 506 CA HIS A 35 -2.919 -3.529 -1.318 1.00 0.00 C ATOM 507 C HIS A 35 -4.179 -4.318 -1.662 1.00 0.00 C ATOM 508 O HIS A 35 -4.529 -4.468 -2.832 1.00 0.00 O ATOM 509 CB HIS A 35 -2.820 -2.290 -2.208 1.00 0.00 C ATOM 510 CG HIS A 35 -2.128 -1.135 -1.552 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.727 -0.343 -0.595 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.878 -0.642 -1.718 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.877 0.589 -0.203 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.747 0.429 -0.868 1.00 0.00 N ATOM 0 H HIS A 35 -1.072 -4.027 -2.178 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.981 -3.215 -0.276 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.287 -2.551 -3.122 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.824 -1.982 -2.502 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.678 -0.459 -0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.124 -1.020 -2.393 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.073 1.352 0.536 1.00 0.00 H new