USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 189 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 20:sc= -0.767 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= 0.193 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.21 K(o=-1.4,f=-5.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.41 K(o=-1.4,f=-6.8!) 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 16 ASN : amide:sc= -0.576 K(o=-0.58,f=-3.7!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 25 LYS NZ :NH3+ 164:sc= -1.81 (180deg=-2.22) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.188 K(o=-0.19,f=-1.9!) USER MOD Single : A 34 THR OG1 : rot -46:sc= 0.764 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.297 -8.454 -4.017 1.00 0.00 N ATOM 100 CA LYS A 11 -6.977 -7.840 -4.100 1.00 0.00 C ATOM 101 C LYS A 11 -6.405 -7.966 -5.508 1.00 0.00 C ATOM 102 O LYS A 11 -5.302 -8.472 -5.713 1.00 0.00 O ATOM 103 CB LYS A 11 -6.026 -8.488 -3.091 1.00 0.00 C ATOM 104 CG LYS A 11 -6.396 -8.216 -1.644 1.00 0.00 C ATOM 105 CD LYS A 11 -5.169 -8.201 -0.748 1.00 0.00 C ATOM 106 CE LYS A 11 -5.545 -7.976 0.709 1.00 0.00 C ATOM 107 NZ LYS A 11 -4.350 -7.701 1.554 1.00 0.00 N ATOM 0 HA LYS A 11 -7.081 -6.781 -3.863 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.013 -9.565 -3.257 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.015 -8.125 -3.273 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.911 -7.258 -1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.092 -8.979 -1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.635 -9.146 -0.845 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.488 -7.415 -1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.240 -7.139 0.780 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.065 -8.855 1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.648 -7.553 2.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.698 -8.510 1.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.868 -6.847 1.207 1.00 0.00 H new ATOM 121 N PRO A 12 -7.171 -7.494 -6.503 1.00 0.00 N ATOM 122 CA PRO A 12 -6.759 -7.541 -7.909 1.00 0.00 C ATOM 123 C PRO A 12 -5.610 -6.586 -8.209 1.00 0.00 C ATOM 124 O PRO A 12 -5.167 -6.471 -9.352 1.00 0.00 O ATOM 125 CB PRO A 12 -8.021 -7.113 -8.663 1.00 0.00 C ATOM 126 CG PRO A 12 -8.784 -6.288 -7.685 1.00 0.00 C ATOM 127 CD PRO A 12 -8.497 -6.878 -6.332 1.00 0.00 C ATOM 0 HA PRO A 12 -6.390 -8.527 -8.192 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.773 -6.540 -9.556 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.600 -7.977 -8.989 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.474 -5.244 -7.729 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.852 -6.313 -7.903 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.488 -6.114 -5.554 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.248 -7.614 -6.047 1.00 0.00 H new ATOM 135 N TYR A 13 -5.131 -5.902 -7.176 1.00 0.00 N ATOM 136 CA TYR A 13 -4.033 -4.954 -7.330 1.00 0.00 C ATOM 137 C TYR A 13 -2.754 -5.494 -6.699 1.00 0.00 C ATOM 138 O TYR A 13 -2.798 -6.257 -5.734 1.00 0.00 O ATOM 139 CB TYR A 13 -4.399 -3.610 -6.697 1.00 0.00 C ATOM 140 CG TYR A 13 -5.775 -3.114 -7.082 1.00 0.00 C ATOM 141 CD1 TYR A 13 -6.906 -3.540 -6.398 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.943 -2.218 -8.131 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.164 -3.090 -6.747 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.197 -1.761 -8.487 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.305 -2.201 -7.792 1.00 0.00 C ATOM 146 OH TYR A 13 -9.556 -1.749 -8.142 1.00 0.00 O ATOM 0 H TYR A 13 -5.485 -5.986 -6.223 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.858 -4.811 -8.396 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.346 -3.702 -5.612 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.658 -2.866 -6.990 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.800 -4.236 -5.579 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.078 -1.873 -8.678 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.033 -3.432 -6.205 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.310 -1.064 -9.304 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.480 -1.128 -8.897 1.00 0.00 H new ATOM 156 N GLY A 14 -1.613 -5.092 -7.251 1.00 0.00 N ATOM 157 CA GLY A 14 -0.337 -5.545 -6.730 1.00 0.00 C ATOM 158 C GLY A 14 0.767 -4.526 -6.934 1.00 0.00 C ATOM 159 O GLY A 14 1.171 -4.255 -8.065 1.00 0.00 O ATOM 0 H GLY A 14 -1.550 -4.461 -8.050 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.438 -5.759 -5.666 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.060 -6.479 -7.218 1.00 0.00 H new ATOM 163 N CYS A 15 1.256 -3.958 -5.837 1.00 0.00 N ATOM 164 CA CYS A 15 2.318 -2.961 -5.899 1.00 0.00 C ATOM 165 C CYS A 15 3.466 -3.444 -6.781 1.00 0.00 C ATOM 166 O CYS A 15 4.160 -4.402 -6.444 1.00 0.00 O ATOM 167 CB CYS A 15 2.836 -2.649 -4.494 1.00 0.00 C ATOM 168 SG CYS A 15 3.996 -1.246 -4.424 1.00 0.00 S ATOM 0 H CYS A 15 0.933 -4.171 -4.893 1.00 0.00 H new ATOM 0 HA CYS A 15 1.904 -2.052 -6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.987 -2.437 -3.844 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.330 -3.535 -4.095 1.00 0.00 H new ATOM 0 HG CYS A 15 3.853 -0.511 -5.487 1.00 0.00 H new ATOM 173 N ASN A 16 3.658 -2.773 -7.912 1.00 0.00 N ATOM 174 CA ASN A 16 4.722 -3.133 -8.843 1.00 0.00 C ATOM 175 C ASN A 16 6.050 -2.516 -8.416 1.00 0.00 C ATOM 176 O ASN A 16 6.842 -2.086 -9.254 1.00 0.00 O ATOM 177 CB ASN A 16 4.365 -2.675 -10.259 1.00 0.00 C ATOM 178 CG ASN A 16 2.976 -3.117 -10.676 1.00 0.00 C ATOM 179 OD1 ASN A 16 1.981 -2.747 -10.053 1.00 0.00 O ATOM 180 ND2 ASN A 16 2.902 -3.913 -11.737 1.00 0.00 N ATOM 0 H ASN A 16 3.091 -1.978 -8.206 1.00 0.00 H new ATOM 0 HA ASN A 16 4.827 -4.218 -8.835 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.429 -1.588 -10.314 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.097 -3.073 -10.962 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.994 -4.242 -12.065 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.753 -4.195 -12.223 1.00 0.00 H new ATOM 187 N GLU A 17 6.286 -2.477 -7.109 1.00 0.00 N ATOM 188 CA GLU A 17 7.518 -1.913 -6.572 1.00 0.00 C ATOM 189 C GLU A 17 8.138 -2.846 -5.535 1.00 0.00 C ATOM 190 O GLU A 17 9.348 -3.075 -5.534 1.00 0.00 O ATOM 191 CB GLU A 17 7.248 -0.543 -5.945 1.00 0.00 C ATOM 192 CG GLU A 17 6.920 0.538 -6.961 1.00 0.00 C ATOM 193 CD GLU A 17 8.155 1.267 -7.455 1.00 0.00 C ATOM 194 OE1 GLU A 17 9.243 0.654 -7.458 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.033 2.449 -7.837 1.00 0.00 O ATOM 0 H GLU A 17 5.640 -2.829 -6.402 1.00 0.00 H new ATOM 0 HA GLU A 17 8.222 -1.795 -7.396 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.420 -0.632 -5.242 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.123 -0.237 -5.371 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.403 0.089 -7.810 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.233 1.256 -6.513 1.00 0.00 H new ATOM 202 N CYS A 18 7.300 -3.380 -4.653 1.00 0.00 N ATOM 203 CA CYS A 18 7.763 -4.287 -3.610 1.00 0.00 C ATOM 204 C CYS A 18 7.211 -5.693 -3.828 1.00 0.00 C ATOM 205 O CYS A 18 7.922 -6.683 -3.660 1.00 0.00 O ATOM 206 CB CYS A 18 7.343 -3.770 -2.233 1.00 0.00 C ATOM 207 SG CYS A 18 5.544 -3.569 -2.031 1.00 0.00 S ATOM 0 H CYS A 18 6.296 -3.200 -4.640 1.00 0.00 H new ATOM 0 HA CYS A 18 8.851 -4.331 -3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.709 -4.459 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.827 -2.810 -2.054 1.00 0.00 H new ATOM 0 HG CYS A 18 5.098 -2.731 -2.920 1.00 0.00 H new ATOM 212 N GLY A 19 5.938 -5.772 -4.203 1.00 0.00 N ATOM 213 CA GLY A 19 5.313 -7.061 -4.437 1.00 0.00 C ATOM 214 C GLY A 19 4.154 -7.322 -3.496 1.00 0.00 C ATOM 215 O GLY A 19 3.819 -8.474 -3.216 1.00 0.00 O ATOM 0 H GLY A 19 5.329 -4.967 -4.349 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.959 -7.108 -5.467 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.057 -7.849 -4.320 1.00 0.00 H new ATOM 219 N LYS A 20 3.539 -6.252 -3.005 1.00 0.00 N ATOM 220 CA LYS A 20 2.411 -6.369 -2.089 1.00 0.00 C ATOM 221 C LYS A 20 1.088 -6.324 -2.847 1.00 0.00 C ATOM 222 O LYS A 20 1.060 -6.087 -4.055 1.00 0.00 O ATOM 223 CB LYS A 20 2.453 -5.248 -1.048 1.00 0.00 C ATOM 224 CG LYS A 20 3.371 -5.542 0.126 1.00 0.00 C ATOM 225 CD LYS A 20 3.161 -4.552 1.260 1.00 0.00 C ATOM 226 CE LYS A 20 2.011 -4.974 2.161 1.00 0.00 C ATOM 227 NZ LYS A 20 2.188 -4.480 3.555 1.00 0.00 N ATOM 0 H LYS A 20 3.803 -5.292 -3.227 1.00 0.00 H new ATOM 0 HA LYS A 20 2.486 -7.330 -1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.779 -4.327 -1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.444 -5.072 -0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.189 -6.554 0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.409 -5.504 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.075 -4.471 1.848 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.959 -3.563 0.849 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.074 -4.592 1.757 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.935 -6.061 2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.384 -4.789 4.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.070 -4.865 3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.235 -3.441 3.552 1.00 0.00 H new ATOM 241 N THR A 21 -0.008 -6.552 -2.129 1.00 0.00 N ATOM 242 CA THR A 21 -1.334 -6.538 -2.734 1.00 0.00 C ATOM 243 C THR A 21 -2.307 -5.707 -1.905 1.00 0.00 C ATOM 244 O THR A 21 -2.109 -5.515 -0.705 1.00 0.00 O ATOM 245 CB THR A 21 -1.896 -7.963 -2.890 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.743 -8.687 -1.664 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.189 -8.704 -4.014 1.00 0.00 C ATOM 0 H THR A 21 -0.003 -6.748 -1.128 1.00 0.00 H new ATOM 0 HA THR A 21 -1.226 -6.089 -3.721 1.00 0.00 H new ATOM 0 HB THR A 21 -2.955 -7.887 -3.137 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.104 -9.592 -1.771 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.603 -9.708 -4.105 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.333 -8.166 -4.951 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.124 -8.770 -3.793 1.00 0.00 H new ATOM 255 N PHE A 22 -3.360 -5.218 -2.551 1.00 0.00 N ATOM 256 CA PHE A 22 -4.364 -4.407 -1.872 1.00 0.00 C ATOM 257 C PHE A 22 -5.754 -4.673 -2.444 1.00 0.00 C ATOM 258 O PHE A 22 -5.912 -4.893 -3.644 1.00 0.00 O ATOM 259 CB PHE A 22 -4.024 -2.921 -2.001 1.00 0.00 C ATOM 260 CG PHE A 22 -2.647 -2.577 -1.509 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.530 -2.873 -2.273 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.471 -1.957 -0.282 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.262 -2.557 -1.821 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.205 -1.639 0.174 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.100 -1.939 -0.597 1.00 0.00 C ATOM 0 H PHE A 22 -3.540 -5.369 -3.544 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.364 -4.682 -0.817 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.112 -2.626 -3.047 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.757 -2.339 -1.442 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.651 -3.356 -3.232 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.332 -1.720 0.325 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.601 -2.794 -2.425 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.081 -1.156 1.132 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.890 -1.691 -0.243 1.00 0.00 H new ATOM 275 N SER A 23 -6.759 -4.653 -1.574 1.00 0.00 N ATOM 276 CA SER A 23 -8.135 -4.896 -1.989 1.00 0.00 C ATOM 277 C SER A 23 -8.573 -3.880 -3.040 1.00 0.00 C ATOM 278 O SER A 23 -9.207 -4.234 -4.033 1.00 0.00 O ATOM 279 CB SER A 23 -9.073 -4.834 -0.782 1.00 0.00 C ATOM 280 OG SER A 23 -8.918 -5.976 0.043 1.00 0.00 O ATOM 0 H SER A 23 -6.645 -4.471 -0.577 1.00 0.00 H new ATOM 0 HA SER A 23 -8.185 -5.892 -2.428 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.868 -3.933 -0.204 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.106 -4.765 -1.123 1.00 0.00 H new ATOM 0 HG SER A 23 -9.527 -5.912 0.808 1.00 0.00 H new ATOM 286 N GLN A 24 -8.229 -2.617 -2.812 1.00 0.00 N ATOM 287 CA GLN A 24 -8.587 -1.549 -3.738 1.00 0.00 C ATOM 288 C GLN A 24 -7.370 -0.696 -4.082 1.00 0.00 C ATOM 289 O GLN A 24 -6.370 -0.704 -3.364 1.00 0.00 O ATOM 290 CB GLN A 24 -9.686 -0.671 -3.137 1.00 0.00 C ATOM 291 CG GLN A 24 -9.245 0.095 -1.901 1.00 0.00 C ATOM 292 CD GLN A 24 -10.414 0.574 -1.063 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.937 1.668 -1.273 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.831 -0.246 -0.105 1.00 0.00 N ATOM 0 H GLN A 24 -7.703 -2.308 -1.994 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.958 -2.007 -4.655 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.026 0.038 -3.892 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.540 -1.297 -2.880 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.604 -0.543 -1.292 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.645 0.953 -2.205 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.368 -1.144 0.035 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.614 0.023 0.491 1.00 0.00 H new ATOM 303 N LYS A 25 -7.461 0.038 -5.186 1.00 0.00 N ATOM 304 CA LYS A 25 -6.369 0.897 -5.627 1.00 0.00 C ATOM 305 C LYS A 25 -6.212 2.097 -4.698 1.00 0.00 C ATOM 306 O LYS A 25 -5.105 2.420 -4.268 1.00 0.00 O ATOM 307 CB LYS A 25 -6.615 1.377 -7.059 1.00 0.00 C ATOM 308 CG LYS A 25 -5.719 2.529 -7.477 1.00 0.00 C ATOM 309 CD LYS A 25 -5.560 2.592 -8.987 1.00 0.00 C ATOM 310 CE LYS A 25 -4.374 1.764 -9.457 1.00 0.00 C ATOM 311 NZ LYS A 25 -4.584 0.309 -9.218 1.00 0.00 N ATOM 0 H LYS A 25 -8.281 0.055 -5.792 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.448 0.314 -5.599 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.463 0.543 -7.744 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.656 1.684 -7.156 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.139 3.468 -7.115 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.740 2.417 -7.011 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.470 2.230 -9.465 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.427 3.628 -9.297 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.209 1.937 -10.520 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.474 2.091 -8.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.901 -0.237 -9.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.447 0.100 -8.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.551 0.047 -9.497 1.00 0.00 H new ATOM 325 N SER A 26 -7.327 2.752 -4.391 1.00 0.00 N ATOM 326 CA SER A 26 -7.312 3.917 -3.514 1.00 0.00 C ATOM 327 C SER A 26 -6.283 3.747 -2.401 1.00 0.00 C ATOM 328 O SER A 26 -5.653 4.713 -1.971 1.00 0.00 O ATOM 329 CB SER A 26 -8.700 4.145 -2.911 1.00 0.00 C ATOM 330 OG SER A 26 -9.607 4.628 -3.886 1.00 0.00 O ATOM 0 H SER A 26 -8.252 2.496 -4.736 1.00 0.00 H new ATOM 0 HA SER A 26 -7.035 4.786 -4.110 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.075 3.212 -2.492 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.630 4.858 -2.090 1.00 0.00 H new ATOM 0 HG SER A 26 -10.487 4.764 -3.476 1.00 0.00 H new ATOM 336 N ILE A 27 -6.118 2.512 -1.940 1.00 0.00 N ATOM 337 CA ILE A 27 -5.165 2.214 -0.878 1.00 0.00 C ATOM 338 C ILE A 27 -3.760 2.021 -1.439 1.00 0.00 C ATOM 339 O ILE A 27 -2.799 2.621 -0.956 1.00 0.00 O ATOM 340 CB ILE A 27 -5.571 0.952 -0.095 1.00 0.00 C ATOM 341 CG1 ILE A 27 -7.010 1.079 0.409 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.616 0.719 1.066 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.515 -0.161 1.114 1.00 0.00 C ATOM 0 H ILE A 27 -6.632 1.701 -2.285 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.169 3.068 -0.201 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.515 0.093 -0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.074 1.927 1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.664 1.299 -0.435 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.916 -0.177 1.610 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.603 0.589 0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.643 1.577 1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.541 0.001 1.444 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.484 -1.008 0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.885 -0.370 1.978 1.00 0.00 H new ATOM 355 N LEU A 28 -3.648 1.181 -2.462 1.00 0.00 N ATOM 356 CA LEU A 28 -2.360 0.910 -3.092 1.00 0.00 C ATOM 357 C LEU A 28 -1.677 2.206 -3.515 1.00 0.00 C ATOM 358 O LEU A 28 -0.503 2.427 -3.217 1.00 0.00 O ATOM 359 CB LEU A 28 -2.546 -0.002 -4.306 1.00 0.00 C ATOM 360 CG LEU A 28 -1.379 -0.052 -5.293 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.142 -0.636 -4.628 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.757 -0.860 -6.525 1.00 0.00 C ATOM 0 H LEU A 28 -4.433 0.676 -2.873 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.725 0.408 -2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.738 -1.014 -3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.437 0.320 -4.844 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.150 0.966 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.678 -0.664 -5.346 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.141 -0.016 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.357 -1.648 -4.284 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.915 -0.885 -7.216 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.013 -1.877 -6.229 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.614 -0.398 -7.014 1.00 0.00 H new ATOM 374 N SER A 29 -2.420 3.061 -4.210 1.00 0.00 N ATOM 375 CA SER A 29 -1.886 4.335 -4.675 1.00 0.00 C ATOM 376 C SER A 29 -1.061 5.010 -3.583 1.00 0.00 C ATOM 377 O SER A 29 0.096 5.371 -3.797 1.00 0.00 O ATOM 378 CB SER A 29 -3.023 5.259 -5.116 1.00 0.00 C ATOM 379 OG SER A 29 -2.548 6.276 -5.981 1.00 0.00 O ATOM 0 H SER A 29 -3.394 2.894 -4.463 1.00 0.00 H new ATOM 0 HA SER A 29 -1.236 4.138 -5.528 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.793 4.677 -5.622 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.489 5.711 -4.240 1.00 0.00 H new ATOM 0 HG SER A 29 -3.294 6.852 -6.250 1.00 0.00 H new ATOM 385 N ALA A 30 -1.666 5.177 -2.412 1.00 0.00 N ATOM 386 CA ALA A 30 -0.988 5.806 -1.285 1.00 0.00 C ATOM 387 C ALA A 30 0.269 5.035 -0.900 1.00 0.00 C ATOM 388 O ALA A 30 1.293 5.627 -0.556 1.00 0.00 O ATOM 389 CB ALA A 30 -1.930 5.912 -0.095 1.00 0.00 C ATOM 0 H ALA A 30 -2.624 4.886 -2.219 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.688 6.809 -1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.411 6.383 0.739 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.797 6.513 -0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.259 4.915 0.199 1.00 0.00 H new ATOM 395 N HIS A 31 0.186 3.709 -0.960 1.00 0.00 N ATOM 396 CA HIS A 31 1.319 2.856 -0.617 1.00 0.00 C ATOM 397 C HIS A 31 2.443 3.009 -1.638 1.00 0.00 C ATOM 398 O HIS A 31 3.614 2.812 -1.318 1.00 0.00 O ATOM 399 CB HIS A 31 0.878 1.394 -0.542 1.00 0.00 C ATOM 400 CG HIS A 31 2.020 0.429 -0.446 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.517 -0.033 0.754 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.761 -0.163 -1.412 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.515 -0.866 0.523 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.684 -0.963 -0.783 1.00 0.00 N ATOM 0 H HIS A 31 -0.653 3.203 -1.243 1.00 0.00 H new ATOM 0 HA HIS A 31 1.694 3.166 0.359 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.228 1.263 0.323 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.285 1.156 -1.425 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.168 0.228 1.676 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.648 -0.031 -2.478 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.095 -1.381 1.275 1.00 0.00 H new ATOM 412 N GLN A 32 2.076 3.362 -2.866 1.00 0.00 N ATOM 413 CA GLN A 32 3.054 3.539 -3.933 1.00 0.00 C ATOM 414 C GLN A 32 3.862 4.816 -3.724 1.00 0.00 C ATOM 415 O GLN A 32 5.061 4.856 -4.000 1.00 0.00 O ATOM 416 CB GLN A 32 2.355 3.581 -5.293 1.00 0.00 C ATOM 417 CG GLN A 32 2.052 2.204 -5.863 1.00 0.00 C ATOM 418 CD GLN A 32 2.024 2.194 -7.379 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.670 3.017 -8.029 1.00 0.00 O ATOM 420 NE2 GLN A 32 1.274 1.260 -7.951 1.00 0.00 N ATOM 0 H GLN A 32 1.110 3.531 -3.146 1.00 0.00 H new ATOM 0 HA GLN A 32 3.737 2.690 -3.910 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.423 4.138 -5.197 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.982 4.127 -5.998 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.803 1.496 -5.512 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.090 1.861 -5.483 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.755 0.598 -7.374 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.216 1.204 -8.968 1.00 0.00 H new ATOM 429 N ARG A 33 3.197 5.858 -3.236 1.00 0.00 N ATOM 430 CA ARG A 33 3.852 7.137 -2.991 1.00 0.00 C ATOM 431 C ARG A 33 5.168 6.939 -2.244 1.00 0.00 C ATOM 432 O ARG A 33 6.111 7.713 -2.409 1.00 0.00 O ATOM 433 CB ARG A 33 2.933 8.061 -2.191 1.00 0.00 C ATOM 434 CG ARG A 33 1.792 8.642 -3.010 1.00 0.00 C ATOM 435 CD ARG A 33 1.338 9.985 -2.459 1.00 0.00 C ATOM 436 NE ARG A 33 2.439 10.939 -2.366 1.00 0.00 N ATOM 437 CZ ARG A 33 2.389 12.051 -1.641 1.00 0.00 C ATOM 438 NH1 ARG A 33 1.298 12.347 -0.949 1.00 0.00 N ATOM 439 NH2 ARG A 33 3.433 12.870 -1.608 1.00 0.00 N ATOM 0 H ARG A 33 2.204 5.841 -3.002 1.00 0.00 H new ATOM 0 HA ARG A 33 4.067 7.597 -3.956 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.519 7.507 -1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.524 8.878 -1.776 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.110 8.761 -4.046 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.953 7.946 -3.012 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.557 10.394 -3.100 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.898 9.842 -1.472 1.00 0.00 H new ATOM 0 HE ARG A 33 3.294 10.741 -2.886 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.494 11.720 -0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.263 13.202 -0.393 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.274 12.646 -2.140 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.394 13.724 -1.051 1.00 0.00 H new ATOM 453 N THR A 34 5.224 5.897 -1.420 1.00 0.00 N ATOM 454 CA THR A 34 6.422 5.599 -0.646 1.00 0.00 C ATOM 455 C THR A 34 7.357 4.672 -1.415 1.00 0.00 C ATOM 456 O THR A 34 8.140 3.931 -0.820 1.00 0.00 O ATOM 457 CB THR A 34 6.070 4.948 0.706 1.00 0.00 C ATOM 458 OG1 THR A 34 7.240 4.860 1.526 1.00 0.00 O ATOM 459 CG2 THR A 34 5.482 3.560 0.501 1.00 0.00 C ATOM 0 H THR A 34 4.453 5.246 -1.272 1.00 0.00 H new ATOM 0 HA THR A 34 6.925 6.549 -0.464 1.00 0.00 H new ATOM 0 HB THR A 34 5.326 5.571 1.202 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.987 4.514 0.994 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.241 3.120 1.469 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.575 3.634 -0.099 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.207 2.930 -0.014 1.00 0.00 H new ATOM 467 N HIS A 35 7.271 4.720 -2.740 1.00 0.00 N ATOM 468 CA HIS A 35 8.111 3.884 -3.591 1.00 0.00 C ATOM 469 C HIS A 35 8.735 4.707 -4.714 1.00 0.00 C ATOM 470 O HIS A 35 9.921 4.568 -5.016 1.00 0.00 O ATOM 471 CB HIS A 35 7.293 2.734 -4.180 1.00 0.00 C ATOM 472 CG HIS A 35 7.073 1.604 -3.222 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.104 0.860 -2.686 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.933 1.092 -2.704 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.606 -0.061 -1.881 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.291 0.059 -1.873 1.00 0.00 N ATOM 0 H HIS A 35 6.629 5.328 -3.248 1.00 0.00 H new ATOM 0 HA HIS A 35 8.912 3.473 -2.977 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.326 3.117 -4.506 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.801 2.354 -5.067 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.928 1.432 -2.906 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.177 -0.789 -1.324 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.646 -0.521 -1.337 1.00 0.00 H new