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 30:sc= 0.174 USER MOD Set 1.2: A 18 CYS SG : rot -32:sc= -0.114 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.198 K(o=-1.1,f=-4.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.38 K(o=-1.1,f=-3) USER MOD Single : A 11 ASN : amide:sc= -0.812 K(o=-0.81,f=-3.4!) 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 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0399 K(o=-0.04,f=-1.7!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 34 THR OG1 : rot -44:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.384 10.233 -3.784 1.00 0.00 N ATOM 99 CA ASN A 11 11.757 9.408 -4.927 1.00 0.00 C ATOM 100 C ASN A 11 10.638 9.376 -5.963 1.00 0.00 C ATOM 101 O ASN A 11 9.480 9.674 -5.672 1.00 0.00 O ATOM 102 CB ASN A 11 12.084 7.985 -4.469 1.00 0.00 C ATOM 103 CG ASN A 11 13.576 7.747 -4.341 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.226 7.290 -5.281 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.126 8.057 -3.172 1.00 0.00 N ATOM 0 HA ASN A 11 12.642 9.847 -5.388 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.605 7.797 -3.508 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.665 7.272 -5.179 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.126 7.919 -3.026 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.548 8.433 -2.420 1.00 0.00 H new ATOM 112 N PRO A 12 10.991 9.005 -7.203 1.00 0.00 N ATOM 113 CA PRO A 12 10.031 8.924 -8.308 1.00 0.00 C ATOM 114 C PRO A 12 9.047 7.772 -8.138 1.00 0.00 C ATOM 115 O PRO A 12 7.864 7.900 -8.457 1.00 0.00 O ATOM 116 CB PRO A 12 10.919 8.693 -9.533 1.00 0.00 C ATOM 117 CG PRO A 12 12.151 8.052 -8.993 1.00 0.00 C ATOM 118 CD PRO A 12 12.353 8.636 -7.622 1.00 0.00 C ATOM 0 HA PRO A 12 9.412 9.818 -8.376 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.427 8.051 -10.263 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.150 9.631 -10.037 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.038 6.969 -8.943 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.009 8.254 -9.634 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.801 7.914 -6.940 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.014 9.502 -7.648 1.00 0.00 H new ATOM 126 N PHE A 13 9.542 6.647 -7.633 1.00 0.00 N ATOM 127 CA PHE A 13 8.705 5.471 -7.421 1.00 0.00 C ATOM 128 C PHE A 13 7.705 5.712 -6.294 1.00 0.00 C ATOM 129 O PHE A 13 8.025 5.541 -5.118 1.00 0.00 O ATOM 130 CB PHE A 13 9.573 4.254 -7.097 1.00 0.00 C ATOM 131 CG PHE A 13 10.584 3.937 -8.162 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.251 3.121 -9.232 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.867 4.456 -8.095 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.179 2.828 -10.212 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.799 4.167 -9.073 1.00 0.00 C ATOM 136 CZ PHE A 13 12.455 3.353 -10.134 1.00 0.00 C ATOM 0 H PHE A 13 10.518 6.524 -7.363 1.00 0.00 H new ATOM 0 HA PHE A 13 8.151 5.279 -8.340 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.093 4.429 -6.155 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.929 3.387 -6.950 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.255 2.710 -9.300 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.142 5.094 -7.268 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.908 2.189 -11.039 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.796 4.577 -9.008 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.181 3.127 -10.901 1.00 0.00 H new ATOM 146 N LYS A 14 6.492 6.109 -6.663 1.00 0.00 N ATOM 147 CA LYS A 14 5.443 6.372 -5.686 1.00 0.00 C ATOM 148 C LYS A 14 4.297 5.376 -5.835 1.00 0.00 C ATOM 149 O LYS A 14 4.027 4.885 -6.931 1.00 0.00 O ATOM 150 CB LYS A 14 4.915 7.800 -5.846 1.00 0.00 C ATOM 151 CG LYS A 14 4.700 8.521 -4.526 1.00 0.00 C ATOM 152 CD LYS A 14 3.224 8.628 -4.183 1.00 0.00 C ATOM 153 CE LYS A 14 2.742 10.070 -4.239 1.00 0.00 C ATOM 154 NZ LYS A 14 2.265 10.443 -5.599 1.00 0.00 N ATOM 0 H LYS A 14 6.211 6.256 -7.633 1.00 0.00 H new ATOM 0 HA LYS A 14 5.872 6.258 -4.691 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.617 8.372 -6.453 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.972 7.771 -6.392 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.222 7.989 -3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.135 9.519 -4.580 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.643 8.022 -4.878 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.051 8.224 -3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.935 10.211 -3.520 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.553 10.736 -3.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.945 11.433 -5.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.042 10.333 -6.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.474 9.825 -5.871 1.00 0.00 H new ATOM 168 N CYS A 15 3.626 5.083 -4.726 1.00 0.00 N ATOM 169 CA CYS A 15 2.509 4.146 -4.733 1.00 0.00 C ATOM 170 C CYS A 15 1.224 4.835 -5.182 1.00 0.00 C ATOM 171 O CYS A 15 1.000 6.008 -4.886 1.00 0.00 O ATOM 172 CB CYS A 15 2.316 3.540 -3.341 1.00 0.00 C ATOM 173 SG CYS A 15 0.966 2.320 -3.242 1.00 0.00 S ATOM 0 H CYS A 15 3.837 5.481 -3.811 1.00 0.00 H new ATOM 0 HA CYS A 15 2.740 3.349 -5.440 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.246 3.063 -3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.119 4.343 -2.631 1.00 0.00 H new ATOM 0 HG CYS A 15 0.833 1.726 -4.391 1.00 0.00 H new ATOM 178 N SER A 16 0.383 4.097 -5.900 1.00 0.00 N ATOM 179 CA SER A 16 -0.878 4.637 -6.394 1.00 0.00 C ATOM 180 C SER A 16 -1.938 4.633 -5.296 1.00 0.00 C ATOM 181 O SER A 16 -2.599 5.642 -5.051 1.00 0.00 O ATOM 182 CB SER A 16 -1.368 3.827 -7.595 1.00 0.00 C ATOM 183 OG SER A 16 -2.007 4.661 -8.546 1.00 0.00 O ATOM 0 H SER A 16 0.552 3.123 -6.152 1.00 0.00 H new ATOM 0 HA SER A 16 -0.707 5.667 -6.706 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.525 3.317 -8.062 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.061 3.056 -7.259 1.00 0.00 H new ATOM 0 HG SER A 16 -2.310 4.120 -9.305 1.00 0.00 H new ATOM 189 N LYS A 17 -2.095 3.489 -4.639 1.00 0.00 N ATOM 190 CA LYS A 17 -3.073 3.350 -3.566 1.00 0.00 C ATOM 191 C LYS A 17 -2.853 4.408 -2.489 1.00 0.00 C ATOM 192 O LYS A 17 -3.671 5.311 -2.316 1.00 0.00 O ATOM 193 CB LYS A 17 -2.988 1.953 -2.948 1.00 0.00 C ATOM 194 CG LYS A 17 -3.276 0.833 -3.934 1.00 0.00 C ATOM 195 CD LYS A 17 -4.666 0.254 -3.728 1.00 0.00 C ATOM 196 CE LYS A 17 -4.934 -0.901 -4.681 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.190 -1.624 -4.336 1.00 0.00 N ATOM 0 H LYS A 17 -1.557 2.644 -4.831 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.066 3.492 -3.993 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.992 1.810 -2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.694 1.887 -2.120 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.185 1.211 -4.952 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.532 0.045 -3.819 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.769 -0.090 -2.699 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.413 1.034 -3.880 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.001 -0.522 -5.701 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.095 -1.597 -4.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.338 -2.404 -5.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.116 -2.007 -3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.994 -0.966 -4.387 1.00 0.00 H new ATOM 211 N CYS A 18 -1.742 4.291 -1.770 1.00 0.00 N ATOM 212 CA CYS A 18 -1.413 5.237 -0.711 1.00 0.00 C ATOM 213 C CYS A 18 -0.299 6.182 -1.152 1.00 0.00 C ATOM 214 O CYS A 18 0.075 6.213 -2.325 1.00 0.00 O ATOM 215 CB CYS A 18 -0.991 4.490 0.556 1.00 0.00 C ATOM 216 SG CYS A 18 0.565 3.558 0.387 1.00 0.00 S ATOM 0 H CYS A 18 -1.054 3.550 -1.902 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.303 5.828 -0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.886 5.208 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.786 3.800 0.840 1.00 0.00 H new ATOM 0 HG CYS A 18 0.681 3.125 -0.833 1.00 0.00 H new ATOM 221 N ASP A 19 0.227 6.951 -0.205 1.00 0.00 N ATOM 222 CA ASP A 19 1.299 7.896 -0.495 1.00 0.00 C ATOM 223 C ASP A 19 2.652 7.328 -0.077 1.00 0.00 C ATOM 224 O ASP A 19 3.383 7.945 0.697 1.00 0.00 O ATOM 225 CB ASP A 19 1.046 9.223 0.222 1.00 0.00 C ATOM 226 CG ASP A 19 1.950 10.332 -0.278 1.00 0.00 C ATOM 227 OD1 ASP A 19 2.980 10.019 -0.910 1.00 0.00 O ATOM 228 OD2 ASP A 19 1.628 11.515 -0.036 1.00 0.00 O ATOM 0 H ASP A 19 -0.072 6.938 0.770 1.00 0.00 H new ATOM 0 HA ASP A 19 1.315 8.070 -1.571 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.005 9.516 0.082 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.198 9.089 1.293 1.00 0.00 H new ATOM 233 N ARG A 20 2.978 6.147 -0.594 1.00 0.00 N ATOM 234 CA ARG A 20 4.241 5.495 -0.272 1.00 0.00 C ATOM 235 C ARG A 20 5.273 5.737 -1.370 1.00 0.00 C ATOM 236 O ARG A 20 4.922 6.055 -2.507 1.00 0.00 O ATOM 237 CB ARG A 20 4.029 3.992 -0.079 1.00 0.00 C ATOM 238 CG ARG A 20 3.818 3.589 1.371 1.00 0.00 C ATOM 239 CD ARG A 20 5.100 3.056 1.993 1.00 0.00 C ATOM 240 NE ARG A 20 4.843 2.308 3.220 1.00 0.00 N ATOM 241 CZ ARG A 20 5.786 1.992 4.100 1.00 0.00 C ATOM 242 NH1 ARG A 20 7.043 2.359 3.890 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.474 1.309 5.194 1.00 0.00 N ATOM 0 H ARG A 20 2.385 5.623 -1.237 1.00 0.00 H new ATOM 0 HA ARG A 20 4.616 5.924 0.657 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.165 3.677 -0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.893 3.458 -0.474 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.466 4.449 1.941 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.040 2.828 1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.610 2.412 1.276 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.771 3.887 2.209 1.00 0.00 H new ATOM 0 HE ARG A 20 3.886 2.012 3.412 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.287 2.885 3.051 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.765 2.115 4.567 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.508 1.026 5.360 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.200 1.067 5.869 1.00 0.00 H new ATOM 257 N VAL A 21 6.547 5.585 -1.023 1.00 0.00 N ATOM 258 CA VAL A 21 7.629 5.787 -1.978 1.00 0.00 C ATOM 259 C VAL A 21 8.714 4.728 -1.811 1.00 0.00 C ATOM 260 O VAL A 21 8.882 4.161 -0.732 1.00 0.00 O ATOM 261 CB VAL A 21 8.262 7.182 -1.823 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.087 7.534 -3.052 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.187 8.229 -1.575 1.00 0.00 C ATOM 0 H VAL A 21 6.855 5.322 -0.087 1.00 0.00 H new ATOM 0 HA VAL A 21 7.192 5.703 -2.973 1.00 0.00 H new ATOM 0 HB VAL A 21 8.928 7.166 -0.960 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.526 8.523 -2.924 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.881 6.798 -3.180 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.446 7.533 -3.933 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.652 9.209 -1.468 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.494 8.246 -2.417 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.643 7.983 -0.663 1.00 0.00 H new ATOM 273 N PHE A 22 9.447 4.465 -2.888 1.00 0.00 N ATOM 274 CA PHE A 22 10.516 3.473 -2.862 1.00 0.00 C ATOM 275 C PHE A 22 11.686 3.911 -3.738 1.00 0.00 C ATOM 276 O PHE A 22 11.656 4.983 -4.345 1.00 0.00 O ATOM 277 CB PHE A 22 9.992 2.115 -3.333 1.00 0.00 C ATOM 278 CG PHE A 22 8.867 1.582 -2.492 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.563 1.994 -2.713 1.00 0.00 C ATOM 280 CD2 PHE A 22 9.115 0.668 -1.481 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.526 1.505 -1.941 1.00 0.00 C ATOM 282 CE2 PHE A 22 8.082 0.175 -0.706 1.00 0.00 C ATOM 283 CZ PHE A 22 6.786 0.595 -0.936 1.00 0.00 C ATOM 0 H PHE A 22 9.320 4.925 -3.790 1.00 0.00 H new ATOM 0 HA PHE A 22 10.868 3.382 -1.835 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.653 2.203 -4.365 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.812 1.396 -3.327 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.354 2.706 -3.498 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.126 0.337 -1.296 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.514 1.834 -2.124 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.288 -0.538 0.079 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.978 0.212 -0.331 1.00 0.00 H new ATOM 293 N THR A 23 12.718 3.075 -3.798 1.00 0.00 N ATOM 294 CA THR A 23 13.899 3.375 -4.597 1.00 0.00 C ATOM 295 C THR A 23 13.948 2.512 -5.852 1.00 0.00 C ATOM 296 O THR A 23 14.606 2.862 -6.831 1.00 0.00 O ATOM 297 CB THR A 23 15.193 3.161 -3.789 1.00 0.00 C ATOM 298 OG1 THR A 23 16.325 3.586 -4.556 1.00 0.00 O ATOM 299 CG2 THR A 23 15.355 1.698 -3.404 1.00 0.00 C ATOM 0 H THR A 23 12.759 2.184 -3.302 1.00 0.00 H new ATOM 0 HA THR A 23 13.828 4.424 -4.884 1.00 0.00 H new ATOM 0 HB THR A 23 15.129 3.755 -2.877 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.144 3.448 -4.035 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.276 1.571 -2.834 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.506 1.386 -2.796 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.400 1.087 -4.306 1.00 0.00 H new ATOM 307 N GLN A 24 13.248 1.383 -5.816 1.00 0.00 N ATOM 308 CA GLN A 24 13.212 0.469 -6.952 1.00 0.00 C ATOM 309 C GLN A 24 11.781 0.046 -7.266 1.00 0.00 C ATOM 310 O GLN A 24 10.878 0.219 -6.447 1.00 0.00 O ATOM 311 CB GLN A 24 14.070 -0.765 -6.668 1.00 0.00 C ATOM 312 CG GLN A 24 15.482 -0.664 -7.222 1.00 0.00 C ATOM 313 CD GLN A 24 15.707 -1.572 -8.415 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.190 -1.323 -9.505 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.481 -2.632 -8.215 1.00 0.00 N ATOM 0 H GLN A 24 12.698 1.079 -5.013 1.00 0.00 H new ATOM 0 HA GLN A 24 13.615 0.992 -7.819 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.122 -0.921 -5.591 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.583 -1.642 -7.094 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.681 0.367 -7.513 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.195 -0.918 -6.438 1.00 0.00 H new ATOM 0 HE21 GLN A 24 16.889 -2.799 -7.295 1.00 0.00 H new ATOM 0 HE22 GLN A 24 16.668 -3.279 -8.981 1.00 0.00 H new ATOM 324 N ARG A 25 11.581 -0.507 -8.457 1.00 0.00 N ATOM 325 CA ARG A 25 10.259 -0.953 -8.880 1.00 0.00 C ATOM 326 C ARG A 25 9.911 -2.298 -8.249 1.00 0.00 C ATOM 327 O ARG A 25 8.763 -2.543 -7.880 1.00 0.00 O ATOM 328 CB ARG A 25 10.197 -1.062 -10.405 1.00 0.00 C ATOM 329 CG ARG A 25 8.784 -1.020 -10.962 1.00 0.00 C ATOM 330 CD ARG A 25 8.284 0.409 -11.107 1.00 0.00 C ATOM 331 NE ARG A 25 6.826 0.481 -11.120 1.00 0.00 N ATOM 332 CZ ARG A 25 6.147 1.592 -11.383 1.00 0.00 C ATOM 333 NH1 ARG A 25 6.791 2.718 -11.655 1.00 0.00 N ATOM 334 NH2 ARG A 25 4.820 1.577 -11.376 1.00 0.00 N ATOM 0 H ARG A 25 12.317 -0.657 -9.147 1.00 0.00 H new ATOM 0 HA ARG A 25 9.530 -0.215 -8.546 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.775 -0.248 -10.843 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.673 -1.993 -10.714 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.760 -1.515 -11.933 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.116 -1.575 -10.304 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.669 1.013 -10.285 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.676 0.838 -12.029 1.00 0.00 H new ATOM 0 HE ARG A 25 6.300 -0.369 -10.916 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.811 2.733 -11.663 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.267 3.569 -11.857 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.321 0.712 -11.169 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.299 2.430 -11.578 1.00 0.00 H new ATOM 348 N ASN A 26 10.910 -3.166 -8.129 1.00 0.00 N ATOM 349 CA ASN A 26 10.710 -4.486 -7.544 1.00 0.00 C ATOM 350 C ASN A 26 10.210 -4.375 -6.107 1.00 0.00 C ATOM 351 O ASN A 26 9.493 -5.248 -5.618 1.00 0.00 O ATOM 352 CB ASN A 26 12.013 -5.287 -7.581 1.00 0.00 C ATOM 353 CG ASN A 26 12.310 -5.845 -8.959 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.426 -5.925 -9.812 1.00 0.00 O ATOM 355 ND2 ASN A 26 13.559 -6.235 -9.183 1.00 0.00 N ATOM 0 H ASN A 26 11.867 -2.979 -8.429 1.00 0.00 H new ATOM 0 HA ASN A 26 9.955 -5.006 -8.134 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.838 -4.648 -7.265 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.953 -6.107 -6.865 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.818 -6.619 -10.092 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.260 -6.150 -8.447 1.00 0.00 H new ATOM 362 N TYR A 27 10.592 -3.294 -5.436 1.00 0.00 N ATOM 363 CA TYR A 27 10.184 -3.068 -4.055 1.00 0.00 C ATOM 364 C TYR A 27 8.808 -2.411 -3.993 1.00 0.00 C ATOM 365 O TYR A 27 8.025 -2.667 -3.078 1.00 0.00 O ATOM 366 CB TYR A 27 11.211 -2.194 -3.334 1.00 0.00 C ATOM 367 CG TYR A 27 12.554 -2.864 -3.148 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.640 -4.196 -2.762 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.736 -2.166 -3.361 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.864 -4.812 -2.591 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.965 -2.775 -3.193 1.00 0.00 C ATOM 372 CZ TYR A 27 15.024 -4.098 -2.808 1.00 0.00 C ATOM 373 OH TYR A 27 16.245 -4.709 -2.640 1.00 0.00 O ATOM 0 H TYR A 27 11.184 -2.561 -5.826 1.00 0.00 H new ATOM 0 HA TYR A 27 10.127 -4.036 -3.557 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.350 -1.271 -3.898 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.816 -1.914 -2.357 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.734 -4.759 -2.593 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.694 -1.130 -3.663 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.913 -5.848 -2.289 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.875 -2.218 -3.362 1.00 0.00 H new ATOM 0 HH TYR A 27 16.961 -4.068 -2.833 1.00 0.00 H new ATOM 383 N LEU A 28 8.521 -1.563 -4.974 1.00 0.00 N ATOM 384 CA LEU A 28 7.239 -0.869 -5.034 1.00 0.00 C ATOM 385 C LEU A 28 6.121 -1.824 -5.439 1.00 0.00 C ATOM 386 O LEU A 28 5.053 -1.841 -4.826 1.00 0.00 O ATOM 387 CB LEU A 28 7.313 0.295 -6.024 1.00 0.00 C ATOM 388 CG LEU A 28 5.974 0.871 -6.485 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.129 1.282 -5.289 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.194 2.053 -7.417 1.00 0.00 C ATOM 0 H LEU A 28 9.158 -1.339 -5.739 1.00 0.00 H new ATOM 0 HA LEU A 28 7.018 -0.480 -4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.893 1.097 -5.568 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.865 -0.037 -6.903 1.00 0.00 H new ATOM 0 HG LEU A 28 5.437 0.097 -7.034 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.180 1.690 -5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.941 0.412 -4.660 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.659 2.039 -4.712 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.230 2.450 -7.735 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.752 2.830 -6.894 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.758 1.727 -8.291 1.00 0.00 H new ATOM 402 N VAL A 29 6.374 -2.620 -6.473 1.00 0.00 N ATOM 403 CA VAL A 29 5.390 -3.581 -6.957 1.00 0.00 C ATOM 404 C VAL A 29 4.894 -4.477 -5.827 1.00 0.00 C ATOM 405 O VAL A 29 3.690 -4.613 -5.613 1.00 0.00 O ATOM 406 CB VAL A 29 5.971 -4.462 -8.078 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.945 -5.487 -8.538 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.436 -3.602 -9.244 1.00 0.00 C ATOM 0 H VAL A 29 7.252 -2.618 -6.992 1.00 0.00 H new ATOM 0 HA VAL A 29 4.554 -3.005 -7.354 1.00 0.00 H new ATOM 0 HB VAL A 29 6.834 -4.998 -7.684 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.374 -6.100 -9.331 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.664 -6.123 -7.698 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.061 -4.973 -8.915 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.844 -4.241 -10.027 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.592 -3.037 -9.639 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.206 -2.911 -8.902 1.00 0.00 H new ATOM 418 N GLN A 30 5.832 -5.084 -5.106 1.00 0.00 N ATOM 419 CA GLN A 30 5.489 -5.968 -3.998 1.00 0.00 C ATOM 420 C GLN A 30 4.556 -5.270 -3.014 1.00 0.00 C ATOM 421 O GLN A 30 3.751 -5.915 -2.342 1.00 0.00 O ATOM 422 CB GLN A 30 6.757 -6.430 -3.276 1.00 0.00 C ATOM 423 CG GLN A 30 7.582 -7.426 -4.074 1.00 0.00 C ATOM 424 CD GLN A 30 7.531 -8.825 -3.493 1.00 0.00 C ATOM 425 OE1 GLN A 30 6.469 -9.307 -3.099 1.00 0.00 O ATOM 426 NE2 GLN A 30 8.682 -9.485 -3.437 1.00 0.00 N ATOM 0 H GLN A 30 6.833 -4.980 -5.269 1.00 0.00 H new ATOM 0 HA GLN A 30 4.973 -6.838 -4.406 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.373 -5.560 -3.049 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.479 -6.881 -2.324 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.220 -7.450 -5.102 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.618 -7.089 -4.108 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.538 -9.046 -3.775 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.710 -10.431 -3.056 1.00 0.00 H new ATOM 435 N HIS A 31 4.669 -3.948 -2.935 1.00 0.00 N ATOM 436 CA HIS A 31 3.834 -3.162 -2.033 1.00 0.00 C ATOM 437 C HIS A 31 2.507 -2.803 -2.695 1.00 0.00 C ATOM 438 O HIS A 31 1.495 -2.623 -2.019 1.00 0.00 O ATOM 439 CB HIS A 31 4.565 -1.889 -1.606 1.00 0.00 C ATOM 440 CG HIS A 31 3.699 -0.921 -0.861 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.591 -0.912 0.514 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.897 0.074 -1.306 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.759 0.046 0.882 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.324 0.660 -0.204 1.00 0.00 N ATOM 0 H HIS A 31 5.330 -3.399 -3.484 1.00 0.00 H new ATOM 0 HA HIS A 31 3.627 -3.767 -1.150 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.414 -2.161 -0.979 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.967 -1.397 -2.491 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.737 0.355 -2.336 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.482 0.286 1.898 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.669 1.442 -0.221 1.00 0.00 H new ATOM 452 N GLU A 32 2.521 -2.701 -4.020 1.00 0.00 N ATOM 453 CA GLU A 32 1.319 -2.361 -4.772 1.00 0.00 C ATOM 454 C GLU A 32 0.362 -3.549 -4.832 1.00 0.00 C ATOM 455 O GLU A 32 -0.849 -3.377 -4.972 1.00 0.00 O ATOM 456 CB GLU A 32 1.685 -1.915 -6.189 1.00 0.00 C ATOM 457 CG GLU A 32 2.391 -0.570 -6.240 1.00 0.00 C ATOM 458 CD GLU A 32 2.189 0.145 -7.562 1.00 0.00 C ATOM 459 OE1 GLU A 32 1.157 0.831 -7.714 1.00 0.00 O ATOM 460 OE2 GLU A 32 3.064 0.017 -8.444 1.00 0.00 O ATOM 0 H GLU A 32 3.351 -2.849 -4.595 1.00 0.00 H new ATOM 0 HA GLU A 32 0.820 -1.539 -4.258 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.326 -2.670 -6.644 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.777 -1.863 -6.790 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.023 0.060 -5.430 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.458 -0.717 -6.070 1.00 0.00 H new ATOM 467 N ARG A 33 0.915 -4.753 -4.728 1.00 0.00 N ATOM 468 CA ARG A 33 0.112 -5.969 -4.772 1.00 0.00 C ATOM 469 C ARG A 33 -0.529 -6.247 -3.416 1.00 0.00 C ATOM 470 O ARG A 33 -1.655 -6.741 -3.338 1.00 0.00 O ATOM 471 CB ARG A 33 0.975 -7.159 -5.194 1.00 0.00 C ATOM 472 CG ARG A 33 2.201 -7.364 -4.320 1.00 0.00 C ATOM 473 CD ARG A 33 2.944 -8.638 -4.691 1.00 0.00 C ATOM 474 NE ARG A 33 2.321 -9.823 -4.109 1.00 0.00 N ATOM 475 CZ ARG A 33 2.490 -10.198 -2.846 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.259 -9.483 -2.036 1.00 0.00 N ATOM 477 NH2 ARG A 33 1.890 -11.290 -2.390 1.00 0.00 N ATOM 0 H ARG A 33 1.916 -4.912 -4.613 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.681 -5.825 -5.506 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.367 -8.064 -5.171 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.295 -7.017 -6.226 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.869 -6.509 -4.423 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.900 -7.409 -3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.972 -8.739 -5.776 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.977 -8.567 -4.351 1.00 0.00 H new ATOM 0 HE ARG A 33 1.723 -10.395 -4.705 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.722 -8.643 -2.382 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.387 -9.773 -1.067 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.298 -11.843 -3.010 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.021 -11.576 -1.420 1.00 0.00 H new ATOM 491 N THR A 34 0.195 -5.927 -2.348 1.00 0.00 N ATOM 492 CA THR A 34 -0.302 -6.143 -0.995 1.00 0.00 C ATOM 493 C THR A 34 -1.616 -5.404 -0.767 1.00 0.00 C ATOM 494 O THR A 34 -2.425 -5.802 0.072 1.00 0.00 O ATOM 495 CB THR A 34 0.722 -5.684 0.060 1.00 0.00 C ATOM 496 OG1 THR A 34 0.979 -4.283 -0.084 1.00 0.00 O ATOM 497 CG2 THR A 34 2.024 -6.460 -0.076 1.00 0.00 C ATOM 0 H THR A 34 1.128 -5.517 -2.394 1.00 0.00 H new ATOM 0 HA THR A 34 -0.468 -7.215 -0.887 1.00 0.00 H new ATOM 0 HB THR A 34 0.304 -5.877 1.048 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.098 -4.068 -1.033 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.732 -6.119 0.679 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.830 -7.524 0.063 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.444 -6.295 -1.068 1.00 0.00 H new ATOM 505 N HIS A 35 -1.822 -4.327 -1.518 1.00 0.00 N ATOM 506 CA HIS A 35 -3.039 -3.533 -1.398 1.00 0.00 C ATOM 507 C HIS A 35 -4.257 -4.334 -1.848 1.00 0.00 C ATOM 508 O HIS A 35 -4.624 -4.317 -3.023 1.00 0.00 O ATOM 509 CB HIS A 35 -2.922 -2.253 -2.225 1.00 0.00 C ATOM 510 CG HIS A 35 -2.207 -1.144 -1.516 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.750 -0.462 -0.447 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.985 -0.602 -1.726 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.893 0.454 -0.032 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.814 0.390 -0.791 1.00 0.00 N ATOM 0 H HIS A 35 -1.162 -3.984 -2.216 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.168 -3.268 -0.349 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.397 -2.477 -3.154 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.921 -1.914 -2.498 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.669 -0.637 -0.041 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.276 -0.895 -2.487 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.048 1.139 0.789 1.00 0.00 H new