USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 -145:sc= -0.192 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.846 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.0253 K(o=0.63,f=-2.7) USER MOD Set 2.1: A 11 ASN : amide:sc= -0.393 X(o=-0.78,f=-0.78) USER MOD Set 2.2: A 21 SER OG : rot -140:sc= -0.385 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0748) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.886 K(o=-0.89,f=-5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.04 K(o=-1,f=-3.7) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.754 20.263 -0.206 1.00 0.00 N ATOM 100 CA ASN A 11 -0.333 20.120 0.090 1.00 0.00 C ATOM 101 C ASN A 11 0.496 20.161 -1.191 1.00 0.00 C ATOM 102 O ASN A 11 0.087 19.663 -2.240 1.00 0.00 O ATOM 103 CB ASN A 11 -0.075 18.810 0.837 1.00 0.00 C ATOM 104 CG ASN A 11 -1.160 18.499 1.850 1.00 0.00 C ATOM 105 OD1 ASN A 11 -1.107 18.955 2.992 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.151 17.719 1.434 1.00 0.00 N ATOM 0 HA ASN A 11 -0.033 20.955 0.723 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.007 17.993 0.119 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.887 18.868 1.346 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.910 17.475 2.071 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.153 17.364 0.478 1.00 0.00 H new ATOM 113 N PRO A 12 1.689 20.766 -1.104 1.00 0.00 N ATOM 114 CA PRO A 12 2.601 20.885 -2.246 1.00 0.00 C ATOM 115 C PRO A 12 3.202 19.543 -2.650 1.00 0.00 C ATOM 116 O PRO A 12 3.748 19.401 -3.744 1.00 0.00 O ATOM 117 CB PRO A 12 3.693 21.826 -1.731 1.00 0.00 C ATOM 118 CG PRO A 12 3.674 21.656 -0.251 1.00 0.00 C ATOM 119 CD PRO A 12 2.241 21.381 0.115 1.00 0.00 C ATOM 0 HA PRO A 12 2.091 21.249 -3.138 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.667 21.567 -2.147 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.491 22.859 -2.013 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.320 20.833 0.056 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.040 22.552 0.250 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.167 20.711 0.972 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.711 22.296 0.379 1.00 0.00 H new ATOM 127 N TYR A 13 3.096 18.561 -1.762 1.00 0.00 N ATOM 128 CA TYR A 13 3.631 17.230 -2.026 1.00 0.00 C ATOM 129 C TYR A 13 2.797 16.160 -1.328 1.00 0.00 C ATOM 130 O TYR A 13 2.649 16.169 -0.106 1.00 0.00 O ATOM 131 CB TYR A 13 5.086 17.141 -1.562 1.00 0.00 C ATOM 132 CG TYR A 13 5.891 18.388 -1.852 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.512 18.567 -3.082 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.030 19.387 -0.897 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.250 19.704 -3.351 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.764 20.528 -1.158 1.00 0.00 C ATOM 137 CZ TYR A 13 7.372 20.681 -2.386 1.00 0.00 C ATOM 138 OH TYR A 13 8.104 21.816 -2.651 1.00 0.00 O ATOM 0 H TYR A 13 2.644 18.661 -0.853 1.00 0.00 H new ATOM 0 HA TYR A 13 3.588 17.055 -3.101 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.105 16.947 -0.490 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.562 16.290 -2.048 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.416 17.804 -3.841 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.556 19.270 0.066 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.728 19.826 -4.312 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.861 21.296 -0.405 1.00 0.00 H new ATOM 0 HH TYR A 13 8.090 22.405 -1.868 1.00 0.00 H new ATOM 148 N LYS A 14 2.253 15.237 -2.115 1.00 0.00 N ATOM 149 CA LYS A 14 1.435 14.157 -1.576 1.00 0.00 C ATOM 150 C LYS A 14 2.037 12.798 -1.915 1.00 0.00 C ATOM 151 O LYS A 14 2.248 12.475 -3.084 1.00 0.00 O ATOM 152 CB LYS A 14 0.009 14.247 -2.125 1.00 0.00 C ATOM 153 CG LYS A 14 -0.991 13.394 -1.363 1.00 0.00 C ATOM 154 CD LYS A 14 -0.797 11.915 -1.653 1.00 0.00 C ATOM 155 CE LYS A 14 -1.956 11.087 -1.121 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.184 11.255 -1.947 1.00 0.00 N ATOM 0 H LYS A 14 2.364 15.216 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 14 1.407 14.262 -0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.317 15.287 -2.097 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.011 13.942 -3.171 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.883 13.573 -0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.004 13.689 -1.635 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.703 11.763 -2.728 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.134 11.573 -1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.672 10.035 -1.103 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.168 11.378 -0.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.883 10.532 -1.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.586 12.200 -1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.943 11.150 -2.953 1.00 0.00 H new ATOM 170 N CYS A 15 2.310 12.003 -0.885 1.00 0.00 N ATOM 171 CA CYS A 15 2.886 10.677 -1.074 1.00 0.00 C ATOM 172 C CYS A 15 2.036 9.845 -2.029 1.00 0.00 C ATOM 173 O CYS A 15 0.858 9.597 -1.772 1.00 0.00 O ATOM 174 CB CYS A 15 3.015 9.959 0.271 1.00 0.00 C ATOM 175 SG CYS A 15 3.723 8.284 0.154 1.00 0.00 S ATOM 0 H CYS A 15 2.141 12.254 0.089 1.00 0.00 H new ATOM 0 HA CYS A 15 3.877 10.797 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.638 10.560 0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.030 9.894 0.732 1.00 0.00 H new ATOM 0 HG CYS A 15 3.161 7.513 1.037 1.00 0.00 H new ATOM 180 N SER A 16 2.642 9.416 -3.131 1.00 0.00 N ATOM 181 CA SER A 16 1.940 8.615 -4.127 1.00 0.00 C ATOM 182 C SER A 16 1.647 7.217 -3.591 1.00 0.00 C ATOM 183 O SER A 16 0.650 6.596 -3.959 1.00 0.00 O ATOM 184 CB SER A 16 2.767 8.518 -5.410 1.00 0.00 C ATOM 185 OG SER A 16 2.508 9.616 -6.268 1.00 0.00 O ATOM 0 H SER A 16 3.618 9.610 -3.357 1.00 0.00 H new ATOM 0 HA SER A 16 0.993 9.106 -4.350 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.828 8.489 -5.161 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.535 7.586 -5.926 1.00 0.00 H new ATOM 0 HG SER A 16 3.050 9.532 -7.080 1.00 0.00 H new ATOM 191 N GLN A 17 2.523 6.729 -2.719 1.00 0.00 N ATOM 192 CA GLN A 17 2.360 5.404 -2.132 1.00 0.00 C ATOM 193 C GLN A 17 1.056 5.314 -1.346 1.00 0.00 C ATOM 194 O GLN A 17 0.157 4.550 -1.698 1.00 0.00 O ATOM 195 CB GLN A 17 3.543 5.077 -1.220 1.00 0.00 C ATOM 196 CG GLN A 17 4.896 5.293 -1.878 1.00 0.00 C ATOM 197 CD GLN A 17 5.180 4.286 -2.975 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.315 3.990 -3.801 1.00 0.00 O ATOM 199 NE2 GLN A 17 6.395 3.751 -2.989 1.00 0.00 N ATOM 0 H GLN A 17 3.353 7.231 -2.403 1.00 0.00 H new ATOM 0 HA GLN A 17 2.325 4.677 -2.943 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.482 5.694 -0.324 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.467 4.039 -0.898 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.936 6.299 -2.295 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.678 5.230 -1.121 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.081 4.025 -2.286 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.642 3.066 -3.703 1.00 0.00 H new ATOM 208 N CYS A 18 0.960 6.099 -0.278 1.00 0.00 N ATOM 209 CA CYS A 18 -0.233 6.109 0.560 1.00 0.00 C ATOM 210 C CYS A 18 -0.916 7.473 0.519 1.00 0.00 C ATOM 211 O CYS A 18 -0.510 8.358 -0.232 1.00 0.00 O ATOM 212 CB CYS A 18 0.129 5.751 2.003 1.00 0.00 C ATOM 213 SG CYS A 18 1.648 6.554 2.610 1.00 0.00 S ATOM 0 H CYS A 18 1.695 6.737 0.028 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.926 5.364 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.700 6.028 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.247 4.670 2.079 1.00 0.00 H new ATOM 0 HG CYS A 18 1.869 6.191 3.839 1.00 0.00 H new ATOM 218 N GLU A 19 -1.954 7.633 1.333 1.00 0.00 N ATOM 219 CA GLU A 19 -2.694 8.889 1.389 1.00 0.00 C ATOM 220 C GLU A 19 -1.991 9.893 2.298 1.00 0.00 C ATOM 221 O GLU A 19 -2.637 10.641 3.032 1.00 0.00 O ATOM 222 CB GLU A 19 -4.120 8.645 1.886 1.00 0.00 C ATOM 223 CG GLU A 19 -4.200 8.310 3.366 1.00 0.00 C ATOM 224 CD GLU A 19 -5.538 7.712 3.758 1.00 0.00 C ATOM 225 OE1 GLU A 19 -6.030 6.830 3.024 1.00 0.00 O ATOM 226 OE2 GLU A 19 -6.092 8.127 4.797 1.00 0.00 O ATOM 0 H GLU A 19 -2.302 6.910 1.962 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.735 9.303 0.382 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.721 9.533 1.690 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.561 7.829 1.313 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.405 7.609 3.619 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.026 9.214 3.949 1.00 0.00 H new ATOM 233 N LYS A 20 -0.664 9.905 2.243 1.00 0.00 N ATOM 234 CA LYS A 20 0.128 10.817 3.059 1.00 0.00 C ATOM 235 C LYS A 20 0.502 12.068 2.270 1.00 0.00 C ATOM 236 O LYS A 20 0.409 12.090 1.043 1.00 0.00 O ATOM 237 CB LYS A 20 1.395 10.118 3.558 1.00 0.00 C ATOM 238 CG LYS A 20 1.201 9.363 4.861 1.00 0.00 C ATOM 239 CD LYS A 20 1.484 10.245 6.065 1.00 0.00 C ATOM 240 CE LYS A 20 0.404 11.300 6.249 1.00 0.00 C ATOM 241 NZ LYS A 20 0.257 11.700 7.676 1.00 0.00 N ATOM 0 H LYS A 20 -0.114 9.293 1.641 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.476 11.116 3.916 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.741 9.423 2.793 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.181 10.861 3.692 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.179 8.988 4.916 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.861 8.496 4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.549 9.629 6.962 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.452 10.731 5.942 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.647 12.177 5.649 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.547 10.915 5.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.489 12.420 7.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.000 10.868 8.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.157 12.091 8.021 1.00 0.00 H new ATOM 255 N SER A 21 0.925 13.107 2.983 1.00 0.00 N ATOM 256 CA SER A 21 1.311 14.362 2.350 1.00 0.00 C ATOM 257 C SER A 21 2.220 15.176 3.265 1.00 0.00 C ATOM 258 O SER A 21 2.255 14.959 4.477 1.00 0.00 O ATOM 259 CB SER A 21 0.068 15.179 1.989 1.00 0.00 C ATOM 260 OG SER A 21 -0.345 15.987 3.078 1.00 0.00 O ATOM 0 H SER A 21 1.009 13.104 4.000 1.00 0.00 H new ATOM 0 HA SER A 21 1.860 14.126 1.438 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.281 15.809 1.125 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.742 14.508 1.702 1.00 0.00 H new ATOM 0 HG SER A 21 -1.323 15.983 3.135 1.00 0.00 H new ATOM 266 N PHE A 22 2.955 16.115 2.677 1.00 0.00 N ATOM 267 CA PHE A 22 3.866 16.961 3.439 1.00 0.00 C ATOM 268 C PHE A 22 4.070 18.304 2.743 1.00 0.00 C ATOM 269 O PHE A 22 4.093 18.382 1.515 1.00 0.00 O ATOM 270 CB PHE A 22 5.213 16.260 3.624 1.00 0.00 C ATOM 271 CG PHE A 22 5.092 14.859 4.152 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.654 13.832 3.332 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.416 14.569 5.467 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.541 12.542 3.815 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.306 13.281 5.956 1.00 0.00 C ATOM 276 CZ PHE A 22 4.868 12.266 5.128 1.00 0.00 C ATOM 0 H PHE A 22 2.937 16.309 1.676 1.00 0.00 H new ATOM 0 HA PHE A 22 3.422 17.142 4.418 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.735 16.235 2.668 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.828 16.846 4.308 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.398 14.042 2.304 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.759 15.359 6.118 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.197 11.750 3.166 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.562 13.069 6.983 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.781 11.258 5.507 1.00 0.00 H new ATOM 286 N SER A 23 4.216 19.359 3.538 1.00 0.00 N ATOM 287 CA SER A 23 4.414 20.700 2.999 1.00 0.00 C ATOM 288 C SER A 23 5.879 20.930 2.639 1.00 0.00 C ATOM 289 O SER A 23 6.418 22.016 2.848 1.00 0.00 O ATOM 290 CB SER A 23 3.955 21.752 4.011 1.00 0.00 C ATOM 291 OG SER A 23 3.542 22.940 3.359 1.00 0.00 O ATOM 0 H SER A 23 4.201 19.312 4.557 1.00 0.00 H new ATOM 0 HA SER A 23 3.816 20.792 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.132 21.355 4.605 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.768 21.976 4.702 1.00 0.00 H new ATOM 0 HG SER A 23 3.252 23.596 4.027 1.00 0.00 H new ATOM 297 N GLY A 24 6.517 19.899 2.095 1.00 0.00 N ATOM 298 CA GLY A 24 7.913 20.007 1.714 1.00 0.00 C ATOM 299 C GLY A 24 8.375 18.841 0.863 1.00 0.00 C ATOM 300 O GLY A 24 8.292 17.686 1.282 1.00 0.00 O ATOM 0 H GLY A 24 6.092 18.990 1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.065 20.936 1.165 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.528 20.063 2.612 1.00 0.00 H new ATOM 304 N LYS A 25 8.861 19.141 -0.336 1.00 0.00 N ATOM 305 CA LYS A 25 9.337 18.109 -1.250 1.00 0.00 C ATOM 306 C LYS A 25 10.130 17.043 -0.501 1.00 0.00 C ATOM 307 O LYS A 25 9.870 15.847 -0.643 1.00 0.00 O ATOM 308 CB LYS A 25 10.206 18.731 -2.345 1.00 0.00 C ATOM 309 CG LYS A 25 10.949 17.707 -3.186 1.00 0.00 C ATOM 310 CD LYS A 25 9.990 16.831 -3.974 1.00 0.00 C ATOM 311 CE LYS A 25 9.603 17.477 -5.296 1.00 0.00 C ATOM 312 NZ LYS A 25 9.137 16.470 -6.290 1.00 0.00 N ATOM 0 H LYS A 25 8.936 20.092 -0.698 1.00 0.00 H new ATOM 0 HA LYS A 25 8.469 17.636 -1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.576 19.336 -2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.929 19.405 -1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.623 18.219 -3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.566 17.083 -2.540 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.452 15.862 -4.163 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.094 16.647 -3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.815 18.210 -5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.459 18.017 -5.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.883 16.950 -7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.898 15.785 -6.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.305 15.972 -5.915 1.00 0.00 H new ATOM 326 N LEU A 26 11.095 17.483 0.298 1.00 0.00 N ATOM 327 CA LEU A 26 11.925 16.566 1.072 1.00 0.00 C ATOM 328 C LEU A 26 11.066 15.664 1.952 1.00 0.00 C ATOM 329 O LEU A 26 10.978 14.458 1.723 1.00 0.00 O ATOM 330 CB LEU A 26 12.915 17.349 1.937 1.00 0.00 C ATOM 331 CG LEU A 26 14.136 16.572 2.430 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.718 15.483 3.406 1.00 0.00 C ATOM 333 CD2 LEU A 26 14.897 15.974 1.255 1.00 0.00 C ATOM 0 H LEU A 26 11.322 18.469 0.427 1.00 0.00 H new ATOM 0 HA LEU A 26 12.479 15.939 0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.263 18.210 1.366 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.381 17.736 2.805 1.00 0.00 H new ATOM 0 HG LEU A 26 14.797 17.264 2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.600 14.941 3.746 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.217 15.935 4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.036 14.792 2.910 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.763 15.424 1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.244 15.296 0.706 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.230 16.773 0.593 1.00 0.00 H new ATOM 345 N ARG A 27 10.432 16.258 2.958 1.00 0.00 N ATOM 346 CA ARG A 27 9.578 15.508 3.872 1.00 0.00 C ATOM 347 C ARG A 27 8.954 14.305 3.170 1.00 0.00 C ATOM 348 O ARG A 27 8.899 13.208 3.727 1.00 0.00 O ATOM 349 CB ARG A 27 8.478 16.412 4.432 1.00 0.00 C ATOM 350 CG ARG A 27 8.870 17.122 5.718 1.00 0.00 C ATOM 351 CD ARG A 27 8.684 16.224 6.930 1.00 0.00 C ATOM 352 NE ARG A 27 8.825 16.960 8.184 1.00 0.00 N ATOM 353 CZ ARG A 27 9.993 17.198 8.769 1.00 0.00 C ATOM 354 NH1 ARG A 27 11.116 16.761 8.216 1.00 0.00 N ATOM 355 NH2 ARG A 27 10.040 17.875 9.909 1.00 0.00 N ATOM 0 H ARG A 27 10.493 17.256 3.161 1.00 0.00 H new ATOM 0 HA ARG A 27 10.196 15.147 4.694 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.214 17.157 3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.585 15.814 4.615 1.00 0.00 H new ATOM 0 HG2 ARG A 27 9.911 17.440 5.656 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.268 18.023 5.836 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.698 15.761 6.890 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.416 15.417 6.899 1.00 0.00 H new ATOM 0 HE ARG A 27 7.980 17.310 8.635 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.084 16.241 7.339 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.012 16.945 8.667 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.178 18.213 10.337 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.938 18.057 10.357 1.00 0.00 H new ATOM 369 N LEU A 28 8.486 14.519 1.945 1.00 0.00 N ATOM 370 CA LEU A 28 7.866 13.453 1.166 1.00 0.00 C ATOM 371 C LEU A 28 8.871 12.348 0.858 1.00 0.00 C ATOM 372 O LEU A 28 8.731 11.217 1.326 1.00 0.00 O ATOM 373 CB LEU A 28 7.291 14.013 -0.136 1.00 0.00 C ATOM 374 CG LEU A 28 7.014 12.994 -1.241 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.668 12.322 -1.023 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.064 13.662 -2.607 1.00 0.00 C ATOM 0 H LEU A 28 8.524 15.421 1.470 1.00 0.00 H new ATOM 0 HA LEU A 28 7.057 13.027 1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.360 14.531 0.095 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.984 14.760 -0.524 1.00 0.00 H new ATOM 0 HG LEU A 28 7.789 12.228 -1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.489 11.600 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.669 11.809 -0.061 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.880 13.075 -1.031 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.865 12.922 -3.382 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.311 14.449 -2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.052 14.095 -2.764 1.00 0.00 H new ATOM 388 N LEU A 29 9.887 12.683 0.069 1.00 0.00 N ATOM 389 CA LEU A 29 10.918 11.720 -0.300 1.00 0.00 C ATOM 390 C LEU A 29 11.321 10.866 0.898 1.00 0.00 C ATOM 391 O LEU A 29 11.137 9.649 0.897 1.00 0.00 O ATOM 392 CB LEU A 29 12.144 12.445 -0.859 1.00 0.00 C ATOM 393 CG LEU A 29 11.984 13.058 -2.251 1.00 0.00 C ATOM 394 CD1 LEU A 29 10.983 12.261 -3.074 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.552 14.513 -2.146 1.00 0.00 C ATOM 0 H LEU A 29 10.018 13.614 -0.327 1.00 0.00 H new ATOM 0 HA LEU A 29 10.509 11.064 -1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.421 13.238 -0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.976 11.741 -0.887 1.00 0.00 H new ATOM 0 HG LEU A 29 12.949 13.021 -2.756 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.882 12.712 -4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.333 11.234 -3.178 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.015 12.265 -2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.443 14.933 -3.146 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.598 14.572 -1.621 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.305 15.077 -1.595 1.00 0.00 H new ATOM 407 N VAL A 30 11.870 11.513 1.921 1.00 0.00 N ATOM 408 CA VAL A 30 12.296 10.815 3.128 1.00 0.00 C ATOM 409 C VAL A 30 11.218 9.853 3.615 1.00 0.00 C ATOM 410 O VAL A 30 11.519 8.781 4.141 1.00 0.00 O ATOM 411 CB VAL A 30 12.635 11.804 4.259 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.495 12.789 4.466 1.00 0.00 C ATOM 413 CG2 VAL A 30 12.944 11.054 5.546 1.00 0.00 C ATOM 0 H VAL A 30 12.030 12.520 1.938 1.00 0.00 H new ATOM 0 HA VAL A 30 13.192 10.251 2.868 1.00 0.00 H new ATOM 0 HB VAL A 30 13.522 12.368 3.972 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.752 13.480 5.269 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.326 13.349 3.546 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.588 12.246 4.732 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.181 11.768 6.335 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.076 10.463 5.840 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.796 10.393 5.386 1.00 0.00 H new ATOM 423 N HIS A 31 9.960 10.242 3.436 1.00 0.00 N ATOM 424 CA HIS A 31 8.836 9.414 3.856 1.00 0.00 C ATOM 425 C HIS A 31 8.607 8.269 2.874 1.00 0.00 C ATOM 426 O HIS A 31 8.070 7.223 3.240 1.00 0.00 O ATOM 427 CB HIS A 31 7.568 10.259 3.976 1.00 0.00 C ATOM 428 CG HIS A 31 6.312 9.448 4.063 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.785 9.004 5.258 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.477 9.001 3.096 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.681 8.318 5.021 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.472 8.302 3.717 1.00 0.00 N ATOM 0 H HIS A 31 9.693 11.126 3.003 1.00 0.00 H new ATOM 0 HA HIS A 31 9.075 8.991 4.832 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.645 10.890 4.861 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.502 10.924 3.115 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.582 9.164 2.034 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.056 7.850 5.767 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.691 7.844 3.248 1.00 0.00 H new ATOM 440 N GLN A 32 9.018 8.475 1.627 1.00 0.00 N ATOM 441 CA GLN A 32 8.856 7.460 0.592 1.00 0.00 C ATOM 442 C GLN A 32 9.890 6.351 0.752 1.00 0.00 C ATOM 443 O GLN A 32 9.706 5.241 0.252 1.00 0.00 O ATOM 444 CB GLN A 32 8.978 8.092 -0.795 1.00 0.00 C ATOM 445 CG GLN A 32 7.940 9.169 -1.067 1.00 0.00 C ATOM 446 CD GLN A 32 8.049 9.745 -2.465 1.00 0.00 C ATOM 447 OE1 GLN A 32 9.141 10.069 -2.932 1.00 0.00 O ATOM 448 NE2 GLN A 32 6.913 9.876 -3.141 1.00 0.00 N ATOM 0 H GLN A 32 9.465 9.335 1.309 1.00 0.00 H new ATOM 0 HA GLN A 32 7.863 7.024 0.698 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.973 8.523 -0.902 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.886 7.311 -1.550 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.943 8.751 -0.927 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.055 9.971 -0.338 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.030 9.594 -2.714 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.923 10.258 -4.087 1.00 0.00 H new ATOM 457 N ARG A 33 10.978 6.659 1.450 1.00 0.00 N ATOM 458 CA ARG A 33 12.043 5.688 1.673 1.00 0.00 C ATOM 459 C ARG A 33 11.571 4.565 2.592 1.00 0.00 C ATOM 460 O ARG A 33 11.875 3.395 2.365 1.00 0.00 O ATOM 461 CB ARG A 33 13.270 6.375 2.277 1.00 0.00 C ATOM 462 CG ARG A 33 13.265 6.402 3.797 1.00 0.00 C ATOM 463 CD ARG A 33 14.314 7.361 4.339 1.00 0.00 C ATOM 464 NE ARG A 33 15.664 6.813 4.232 1.00 0.00 N ATOM 465 CZ ARG A 33 16.199 5.997 5.133 1.00 0.00 C ATOM 466 NH1 ARG A 33 15.503 5.636 6.202 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.434 5.540 4.965 1.00 0.00 N ATOM 0 H ARG A 33 11.145 7.573 1.871 1.00 0.00 H new ATOM 0 HA ARG A 33 12.314 5.256 0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.169 5.863 1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.324 7.398 1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.279 6.700 4.154 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.454 5.399 4.181 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.261 8.303 3.793 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.095 7.585 5.383 1.00 0.00 H new ATOM 0 HE ARG A 33 16.226 7.071 3.421 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.554 5.985 6.334 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.917 5.009 6.892 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.972 5.816 4.144 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.844 4.913 5.657 1.00 0.00 H new