USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 70:sc= 0.0287 USER MOD Set 1.2: A 18 CYS SG : rot -60:sc= 0.886 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.282 K(o=-3.3,f=-4.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.93! K(o=-3.3!,f=-5.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.102 K(o=-0.1,f=-1.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.563 -8.137 1.215 1.00 0.00 N ATOM 103 CA LYS A 11 -5.996 -6.771 0.947 1.00 0.00 C ATOM 104 C LYS A 11 -5.116 -6.118 -0.114 1.00 0.00 C ATOM 105 O LYS A 11 -3.908 -6.348 -0.179 1.00 0.00 O ATOM 106 CB LYS A 11 -5.962 -5.942 2.233 1.00 0.00 C ATOM 107 CG LYS A 11 -7.256 -5.996 3.027 1.00 0.00 C ATOM 108 CD LYS A 11 -7.843 -7.397 3.041 1.00 0.00 C ATOM 109 CE LYS A 11 -8.809 -7.585 4.200 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.442 -8.933 4.182 1.00 0.00 N ATOM 0 HA LYS A 11 -7.019 -6.808 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.145 -6.296 2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.744 -4.904 1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.070 -5.668 4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.978 -5.302 2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.361 -7.585 2.100 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.039 -8.129 3.114 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.278 -7.446 5.142 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.584 -6.819 4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.093 -9.021 4.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.970 -9.057 3.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.705 -9.664 4.251 1.00 0.00 H new ATOM 124 N PRO A 12 -5.732 -5.285 -0.965 1.00 0.00 N ATOM 125 CA PRO A 12 -5.023 -4.581 -2.037 1.00 0.00 C ATOM 126 C PRO A 12 -4.088 -3.501 -1.502 1.00 0.00 C ATOM 127 O PRO A 12 -3.270 -2.954 -2.241 1.00 0.00 O ATOM 128 CB PRO A 12 -6.152 -3.953 -2.857 1.00 0.00 C ATOM 129 CG PRO A 12 -7.281 -3.805 -1.896 1.00 0.00 C ATOM 130 CD PRO A 12 -7.170 -4.965 -0.945 1.00 0.00 C ATOM 0 HA PRO A 12 -4.383 -5.251 -2.611 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.853 -2.989 -3.268 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.429 -4.587 -3.699 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.218 -2.856 -1.363 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.239 -3.816 -2.415 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.509 -4.698 0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.775 -5.811 -1.271 1.00 0.00 H new ATOM 138 N TYR A 13 -4.216 -3.200 -0.215 1.00 0.00 N ATOM 139 CA TYR A 13 -3.384 -2.183 0.418 1.00 0.00 C ATOM 140 C TYR A 13 -2.432 -2.812 1.432 1.00 0.00 C ATOM 141 O TYR A 13 -2.840 -3.200 2.527 1.00 0.00 O ATOM 142 CB TYR A 13 -4.258 -1.134 1.106 1.00 0.00 C ATOM 143 CG TYR A 13 -5.234 -0.453 0.172 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.873 0.693 -0.526 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.517 -0.955 -0.011 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.762 1.319 -1.379 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.411 -0.336 -0.863 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.029 0.800 -1.545 1.00 0.00 C ATOM 149 OH TYR A 13 -7.917 1.420 -2.393 1.00 0.00 O ATOM 0 H TYR A 13 -4.887 -3.645 0.411 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.792 -1.700 -0.359 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.813 -1.609 1.915 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.616 -0.379 1.560 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.881 1.101 -0.400 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.820 -1.844 0.522 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.466 2.210 -1.913 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.404 -0.740 -0.994 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.764 0.927 -2.397 1.00 0.00 H new ATOM 159 N LYS A 14 -1.161 -2.909 1.059 1.00 0.00 N ATOM 160 CA LYS A 14 -0.148 -3.488 1.934 1.00 0.00 C ATOM 161 C LYS A 14 1.119 -2.640 1.935 1.00 0.00 C ATOM 162 O LYS A 14 1.636 -2.276 0.878 1.00 0.00 O ATOM 163 CB LYS A 14 0.181 -4.915 1.492 1.00 0.00 C ATOM 164 CG LYS A 14 1.375 -5.516 2.214 1.00 0.00 C ATOM 165 CD LYS A 14 2.097 -6.533 1.347 1.00 0.00 C ATOM 166 CE LYS A 14 3.470 -6.869 1.909 1.00 0.00 C ATOM 167 NZ LYS A 14 4.004 -8.140 1.345 1.00 0.00 N ATOM 0 H LYS A 14 -0.807 -2.594 0.156 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.549 -3.511 2.947 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.690 -5.548 1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.376 -4.918 0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.066 -4.723 2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.042 -5.993 3.135 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.499 -7.442 1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.203 -6.141 0.335 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.161 -6.055 1.689 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.408 -6.951 2.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.941 -8.334 1.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.357 -8.921 1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.087 -8.053 0.312 1.00 0.00 H new ATOM 181 N CYS A 15 1.616 -2.328 3.127 1.00 0.00 N ATOM 182 CA CYS A 15 2.824 -1.524 3.267 1.00 0.00 C ATOM 183 C CYS A 15 4.023 -2.229 2.638 1.00 0.00 C ATOM 184 O CYS A 15 4.438 -3.294 3.092 1.00 0.00 O ATOM 185 CB CYS A 15 3.104 -1.238 4.743 1.00 0.00 C ATOM 186 SG CYS A 15 4.171 0.211 5.031 1.00 0.00 S ATOM 0 H CYS A 15 1.200 -2.620 4.011 1.00 0.00 H new ATOM 0 HA CYS A 15 2.664 -0.580 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.156 -1.086 5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.572 -2.115 5.189 1.00 0.00 H new ATOM 0 HG CYS A 15 3.521 1.296 4.730 1.00 0.00 H new ATOM 191 N ASN A 16 4.574 -1.626 1.590 1.00 0.00 N ATOM 192 CA ASN A 16 5.725 -2.195 0.898 1.00 0.00 C ATOM 193 C ASN A 16 7.029 -1.727 1.535 1.00 0.00 C ATOM 194 O ASN A 16 8.106 -1.894 0.963 1.00 0.00 O ATOM 195 CB ASN A 16 5.699 -1.807 -0.582 1.00 0.00 C ATOM 196 CG ASN A 16 4.858 -2.756 -1.414 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.775 -3.949 -1.121 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.229 -2.229 -2.458 1.00 0.00 N ATOM 0 H ASN A 16 4.242 -0.743 1.201 1.00 0.00 H new ATOM 0 HA ASN A 16 5.669 -3.280 0.984 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.307 -0.795 -0.683 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.718 -1.794 -0.969 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.648 -2.819 -3.054 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.326 -1.235 -2.663 1.00 0.00 H new ATOM 205 N GLU A 17 6.924 -1.141 2.724 1.00 0.00 N ATOM 206 CA GLU A 17 8.096 -0.649 3.439 1.00 0.00 C ATOM 207 C GLU A 17 8.463 -1.582 4.589 1.00 0.00 C ATOM 208 O GLU A 17 9.637 -1.745 4.921 1.00 0.00 O ATOM 209 CB GLU A 17 7.839 0.762 3.973 1.00 0.00 C ATOM 210 CG GLU A 17 7.802 1.826 2.889 1.00 0.00 C ATOM 211 CD GLU A 17 9.177 2.379 2.567 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.136 1.581 2.502 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.294 3.608 2.379 1.00 0.00 O ATOM 0 H GLU A 17 6.040 -0.996 3.212 1.00 0.00 H new ATOM 0 HA GLU A 17 8.931 -0.618 2.739 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.891 0.771 4.511 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.617 1.016 4.693 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.364 1.403 1.985 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.152 2.641 3.207 1.00 0.00 H new ATOM 220 N CYS A 18 7.449 -2.191 5.195 1.00 0.00 N ATOM 221 CA CYS A 18 7.663 -3.107 6.309 1.00 0.00 C ATOM 222 C CYS A 18 7.047 -4.472 6.017 1.00 0.00 C ATOM 223 O CYS A 18 7.667 -5.508 6.252 1.00 0.00 O ATOM 224 CB CYS A 18 7.064 -2.530 7.593 1.00 0.00 C ATOM 225 SG CYS A 18 5.287 -2.145 7.478 1.00 0.00 S ATOM 0 H CYS A 18 6.471 -2.067 4.933 1.00 0.00 H new ATOM 0 HA CYS A 18 8.738 -3.233 6.441 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.219 -3.241 8.405 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.605 -1.621 7.857 1.00 0.00 H new ATOM 0 HG CYS A 18 5.092 -1.272 6.535 1.00 0.00 H new ATOM 230 N GLY A 19 5.821 -4.465 5.502 1.00 0.00 N ATOM 231 CA GLY A 19 5.142 -5.707 5.185 1.00 0.00 C ATOM 232 C GLY A 19 3.782 -5.810 5.848 1.00 0.00 C ATOM 233 O GLY A 19 3.181 -6.883 5.887 1.00 0.00 O ATOM 0 H GLY A 19 5.286 -3.621 5.299 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.023 -5.787 4.104 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.761 -6.547 5.500 1.00 0.00 H new ATOM 237 N LYS A 20 3.296 -4.690 6.374 1.00 0.00 N ATOM 238 CA LYS A 20 1.999 -4.657 7.040 1.00 0.00 C ATOM 239 C LYS A 20 0.869 -4.542 6.022 1.00 0.00 C ATOM 240 O LYS A 20 1.103 -4.261 4.847 1.00 0.00 O ATOM 241 CB LYS A 20 1.937 -3.485 8.022 1.00 0.00 C ATOM 242 CG LYS A 20 2.471 -3.821 9.404 1.00 0.00 C ATOM 243 CD LYS A 20 2.057 -2.780 10.430 1.00 0.00 C ATOM 244 CE LYS A 20 0.600 -2.945 10.834 1.00 0.00 C ATOM 245 NZ LYS A 20 0.438 -3.943 11.928 1.00 0.00 N ATOM 0 H LYS A 20 3.781 -3.793 6.352 1.00 0.00 H new ATOM 0 HA LYS A 20 1.876 -5.590 7.590 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.507 -2.650 7.615 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.903 -3.152 8.112 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.103 -4.800 9.709 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.558 -3.886 9.369 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.692 -2.864 11.312 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.211 -1.782 10.020 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.202 -1.983 11.158 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.016 -3.257 9.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.569 -4.027 12.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.795 -4.867 11.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.975 -3.633 12.763 1.00 0.00 H new ATOM 259 N VAL A 21 -0.359 -4.760 6.482 1.00 0.00 N ATOM 260 CA VAL A 21 -1.527 -4.678 5.613 1.00 0.00 C ATOM 261 C VAL A 21 -2.662 -3.915 6.287 1.00 0.00 C ATOM 262 O VAL A 21 -2.832 -3.982 7.504 1.00 0.00 O ATOM 263 CB VAL A 21 -2.030 -6.079 5.216 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.096 -5.977 4.135 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.872 -6.949 4.753 1.00 0.00 C ATOM 0 H VAL A 21 -0.571 -4.995 7.452 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.217 -4.143 4.716 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.478 -6.547 6.092 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.439 -6.976 3.867 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.937 -5.392 4.507 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.676 -5.490 3.255 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.246 -7.935 4.477 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.393 -6.487 3.890 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.147 -7.049 5.560 1.00 0.00 H new ATOM 275 N PHE A 22 -3.436 -3.190 5.487 1.00 0.00 N ATOM 276 CA PHE A 22 -4.556 -2.413 6.006 1.00 0.00 C ATOM 277 C PHE A 22 -5.762 -2.507 5.076 1.00 0.00 C ATOM 278 O PHE A 22 -5.618 -2.769 3.881 1.00 0.00 O ATOM 279 CB PHE A 22 -4.149 -0.948 6.184 1.00 0.00 C ATOM 280 CG PHE A 22 -2.840 -0.773 6.900 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.640 -0.959 6.233 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.810 -0.423 8.240 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.434 -0.798 6.888 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.607 -0.261 8.901 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.417 -0.449 8.224 1.00 0.00 C ATOM 0 H PHE A 22 -3.309 -3.124 4.477 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.834 -2.827 6.975 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.084 -0.475 5.204 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.930 -0.427 6.738 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.647 -1.233 5.188 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.737 -0.275 8.774 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.494 -0.945 6.356 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.597 0.012 9.946 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.524 -0.323 8.739 1.00 0.00 H new ATOM 295 N ARG A 23 -6.949 -2.294 5.632 1.00 0.00 N ATOM 296 CA ARG A 23 -8.180 -2.356 4.854 1.00 0.00 C ATOM 297 C ARG A 23 -8.380 -1.076 4.049 1.00 0.00 C ATOM 298 O ARG A 23 -8.616 -1.120 2.841 1.00 0.00 O ATOM 299 CB ARG A 23 -9.380 -2.585 5.775 1.00 0.00 C ATOM 300 CG ARG A 23 -10.665 -2.914 5.032 1.00 0.00 C ATOM 301 CD ARG A 23 -11.873 -2.851 5.953 1.00 0.00 C ATOM 302 NE ARG A 23 -12.935 -3.757 5.525 1.00 0.00 N ATOM 303 CZ ARG A 23 -14.153 -3.764 6.055 1.00 0.00 C ATOM 304 NH1 ARG A 23 -14.462 -2.917 7.027 1.00 0.00 N ATOM 305 NH2 ARG A 23 -15.066 -4.620 5.611 1.00 0.00 N ATOM 0 H ARG A 23 -7.085 -2.077 6.619 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.099 -3.192 4.160 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.149 -3.399 6.462 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.539 -1.692 6.380 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.799 -2.215 4.207 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.590 -3.910 4.596 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.568 -3.104 6.969 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.256 -1.831 5.980 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.730 -4.421 4.778 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.764 -2.257 7.370 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.398 -2.925 7.432 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.832 -5.272 4.863 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.001 -4.625 6.018 1.00 0.00 H new ATOM 319 N HIS A 24 -8.286 0.064 4.726 1.00 0.00 N ATOM 320 CA HIS A 24 -8.456 1.358 4.074 1.00 0.00 C ATOM 321 C HIS A 24 -7.108 2.035 3.851 1.00 0.00 C ATOM 322 O HIS A 24 -6.202 1.924 4.676 1.00 0.00 O ATOM 323 CB HIS A 24 -9.361 2.260 4.913 1.00 0.00 C ATOM 324 CG HIS A 24 -10.152 3.238 4.099 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.810 4.568 3.979 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.275 3.072 3.361 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.688 5.178 3.203 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.588 4.292 2.815 1.00 0.00 N ATOM 0 H HIS A 24 -8.093 0.118 5.726 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.923 1.190 3.103 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.048 1.638 5.488 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.750 2.807 5.631 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.823 2.151 3.227 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.673 6.223 2.932 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.385 4.483 2.209 1.00 0.00 H new ATOM 336 N ASN A 25 -6.982 2.738 2.729 1.00 0.00 N ATOM 337 CA ASN A 25 -5.744 3.433 2.397 1.00 0.00 C ATOM 338 C ASN A 25 -5.387 4.454 3.474 1.00 0.00 C ATOM 339 O ASN A 25 -4.240 4.534 3.912 1.00 0.00 O ATOM 340 CB ASN A 25 -5.873 4.129 1.041 1.00 0.00 C ATOM 341 CG ASN A 25 -4.743 5.107 0.784 1.00 0.00 C ATOM 342 OD1 ASN A 25 -3.572 4.730 0.766 1.00 0.00 O ATOM 343 ND2 ASN A 25 -5.092 6.373 0.582 1.00 0.00 N ATOM 0 H ASN A 25 -7.722 2.841 2.035 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.945 2.694 2.344 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.888 3.379 0.250 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.825 4.658 0.996 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.376 7.077 0.403 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.076 6.641 0.606 1.00 0.00 H new ATOM 350 N SER A 26 -6.379 5.232 3.895 1.00 0.00 N ATOM 351 CA SER A 26 -6.170 6.251 4.917 1.00 0.00 C ATOM 352 C SER A 26 -5.293 5.716 6.045 1.00 0.00 C ATOM 353 O SER A 26 -4.411 6.415 6.545 1.00 0.00 O ATOM 354 CB SER A 26 -7.513 6.721 5.480 1.00 0.00 C ATOM 355 OG SER A 26 -7.327 7.587 6.586 1.00 0.00 O ATOM 0 H SER A 26 -7.335 5.176 3.544 1.00 0.00 H new ATOM 0 HA SER A 26 -5.662 7.097 4.454 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.077 7.236 4.702 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.105 5.858 5.785 1.00 0.00 H new ATOM 0 HG SER A 26 -8.200 7.875 6.927 1.00 0.00 H new ATOM 361 N TYR A 27 -5.542 4.473 6.441 1.00 0.00 N ATOM 362 CA TYR A 27 -4.778 3.844 7.512 1.00 0.00 C ATOM 363 C TYR A 27 -3.362 3.513 7.048 1.00 0.00 C ATOM 364 O TYR A 27 -2.406 3.608 7.819 1.00 0.00 O ATOM 365 CB TYR A 27 -5.480 2.572 7.989 1.00 0.00 C ATOM 366 CG TYR A 27 -6.953 2.763 8.273 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.415 3.911 8.904 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.882 1.796 7.908 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.760 4.090 9.166 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.228 1.967 8.164 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.663 3.115 8.794 1.00 0.00 C ATOM 372 OH TYR A 27 -11.003 3.290 9.051 1.00 0.00 O ATOM 0 H TYR A 27 -6.267 3.881 6.036 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.715 4.549 8.341 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.362 1.797 7.232 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.988 2.213 8.893 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.711 4.677 9.195 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.545 0.896 7.416 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.102 4.988 9.659 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.937 1.206 7.873 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.503 2.513 8.725 1.00 0.00 H new ATOM 382 N LEU A 28 -3.236 3.126 5.784 1.00 0.00 N ATOM 383 CA LEU A 28 -1.937 2.782 5.215 1.00 0.00 C ATOM 384 C LEU A 28 -1.053 4.018 5.090 1.00 0.00 C ATOM 385 O LEU A 28 0.075 4.040 5.583 1.00 0.00 O ATOM 386 CB LEU A 28 -2.116 2.128 3.844 1.00 0.00 C ATOM 387 CG LEU A 28 -0.854 2.002 2.990 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.212 1.207 3.728 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.177 1.351 1.653 1.00 0.00 C ATOM 0 H LEU A 28 -4.017 3.042 5.133 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.449 2.076 5.887 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.532 1.131 3.991 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.854 2.702 3.284 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.466 3.003 2.800 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.103 1.127 3.105 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.464 1.714 4.659 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.166 0.209 3.949 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.267 1.270 1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.590 0.357 1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.906 1.960 1.119 1.00 0.00 H new ATOM 401 N SER A 29 -1.573 5.047 4.428 1.00 0.00 N ATOM 402 CA SER A 29 -0.829 6.287 4.237 1.00 0.00 C ATOM 403 C SER A 29 -0.343 6.841 5.573 1.00 0.00 C ATOM 404 O SER A 29 0.850 7.078 5.761 1.00 0.00 O ATOM 405 CB SER A 29 -1.702 7.326 3.529 1.00 0.00 C ATOM 406 OG SER A 29 -0.964 8.500 3.239 1.00 0.00 O ATOM 0 H SER A 29 -2.506 5.047 4.015 1.00 0.00 H new ATOM 0 HA SER A 29 0.040 6.068 3.616 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.098 6.904 2.605 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.557 7.576 4.157 1.00 0.00 H new ATOM 0 HG SER A 29 -1.544 9.147 2.785 1.00 0.00 H new ATOM 412 N ARG A 30 -1.276 7.044 6.497 1.00 0.00 N ATOM 413 CA ARG A 30 -0.944 7.570 7.815 1.00 0.00 C ATOM 414 C ARG A 30 0.179 6.761 8.457 1.00 0.00 C ATOM 415 O ARG A 30 0.973 7.289 9.237 1.00 0.00 O ATOM 416 CB ARG A 30 -2.178 7.556 8.719 1.00 0.00 C ATOM 417 CG ARG A 30 -2.637 6.159 9.101 1.00 0.00 C ATOM 418 CD ARG A 30 -3.661 6.197 10.225 1.00 0.00 C ATOM 419 NE ARG A 30 -3.661 4.964 11.007 1.00 0.00 N ATOM 420 CZ ARG A 30 -4.538 4.705 11.971 1.00 0.00 C ATOM 421 NH1 ARG A 30 -5.481 5.588 12.268 1.00 0.00 N ATOM 422 NH2 ARG A 30 -4.473 3.560 12.639 1.00 0.00 N ATOM 0 H ARG A 30 -2.268 6.852 6.357 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.603 8.598 7.692 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.959 8.118 9.627 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.994 8.072 8.213 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.069 5.666 8.230 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.778 5.564 9.410 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.449 7.042 10.880 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.654 6.360 9.806 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.949 4.263 10.802 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.535 6.469 11.756 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.153 5.387 13.008 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.749 2.878 12.413 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.147 3.362 13.379 1.00 0.00 H new ATOM 436 N HIS A 31 0.240 5.475 8.124 1.00 0.00 N ATOM 437 CA HIS A 31 1.266 4.592 8.667 1.00 0.00 C ATOM 438 C HIS A 31 2.609 4.835 7.985 1.00 0.00 C ATOM 439 O HIS A 31 3.645 4.908 8.644 1.00 0.00 O ATOM 440 CB HIS A 31 0.852 3.130 8.499 1.00 0.00 C ATOM 441 CG HIS A 31 1.985 2.164 8.658 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.422 1.712 9.885 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.772 1.563 7.735 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.430 0.875 9.710 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.662 0.767 8.414 1.00 0.00 N ATOM 0 H HIS A 31 -0.409 5.022 7.481 1.00 0.00 H new ATOM 0 HA HIS A 31 1.374 4.811 9.729 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.079 2.894 9.230 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.409 2.998 7.512 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.711 1.686 6.664 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.972 0.366 10.493 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.384 0.187 7.987 1.00 0.00 H new ATOM 453 N GLN A 32 2.581 4.957 6.662 1.00 0.00 N ATOM 454 CA GLN A 32 3.797 5.190 5.891 1.00 0.00 C ATOM 455 C GLN A 32 4.615 6.327 6.495 1.00 0.00 C ATOM 456 O GLN A 32 5.809 6.457 6.225 1.00 0.00 O ATOM 457 CB GLN A 32 3.450 5.512 4.437 1.00 0.00 C ATOM 458 CG GLN A 32 2.931 4.316 3.656 1.00 0.00 C ATOM 459 CD GLN A 32 2.867 4.575 2.164 1.00 0.00 C ATOM 460 OE1 GLN A 32 2.843 5.725 1.723 1.00 0.00 O ATOM 461 NE2 GLN A 32 2.838 3.506 1.377 1.00 0.00 N ATOM 0 H GLN A 32 1.731 4.898 6.102 1.00 0.00 H new ATOM 0 HA GLN A 32 4.396 4.280 5.921 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.699 6.302 4.418 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.337 5.904 3.939 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.575 3.457 3.844 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.937 4.054 4.018 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.860 2.571 1.785 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.794 3.619 0.364 1.00 0.00 H new ATOM 470 N ARG A 33 3.965 7.147 7.314 1.00 0.00 N ATOM 471 CA ARG A 33 4.632 8.274 7.954 1.00 0.00 C ATOM 472 C ARG A 33 5.907 7.822 8.660 1.00 0.00 C ATOM 473 O ARG A 33 6.979 8.391 8.451 1.00 0.00 O ATOM 474 CB ARG A 33 3.693 8.947 8.957 1.00 0.00 C ATOM 475 CG ARG A 33 2.392 9.435 8.341 1.00 0.00 C ATOM 476 CD ARG A 33 2.624 10.613 7.408 1.00 0.00 C ATOM 477 NE ARG A 33 2.930 11.839 8.140 1.00 0.00 N ATOM 478 CZ ARG A 33 2.004 12.616 8.692 1.00 0.00 C ATOM 479 NH1 ARG A 33 0.721 12.294 8.595 1.00 0.00 N ATOM 480 NH2 ARG A 33 2.361 13.716 9.342 1.00 0.00 N ATOM 0 H ARG A 33 2.977 7.052 7.550 1.00 0.00 H new ATOM 0 HA ARG A 33 4.901 8.992 7.179 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.465 8.243 9.757 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.208 9.792 9.414 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.921 8.621 7.790 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.701 9.727 9.132 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.445 10.382 6.729 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.737 10.769 6.794 1.00 0.00 H new ATOM 0 HE ARG A 33 3.908 12.114 8.233 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.444 11.449 8.096 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.012 12.892 9.019 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.347 13.966 9.418 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.650 14.312 9.765 1.00 0.00 H new ATOM 494 N ILE A 34 5.783 6.796 9.495 1.00 0.00 N ATOM 495 CA ILE A 34 6.925 6.268 10.230 1.00 0.00 C ATOM 496 C ILE A 34 8.056 5.881 9.284 1.00 0.00 C ATOM 497 O ILE A 34 9.225 5.859 9.672 1.00 0.00 O ATOM 498 CB ILE A 34 6.533 5.040 11.073 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.166 3.866 10.163 1.00 0.00 C ATOM 500 CG2 ILE A 34 5.375 5.381 11.999 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.463 2.513 10.772 1.00 0.00 C ATOM 0 H ILE A 34 4.903 6.314 9.679 1.00 0.00 H new ATOM 0 HA ILE A 34 7.266 7.061 10.895 1.00 0.00 H new ATOM 0 HB ILE A 34 7.388 4.749 11.684 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.104 3.922 9.922 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.711 3.960 9.224 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.110 4.503 12.588 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.669 6.191 12.667 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.515 5.694 11.406 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.178 1.728 10.072 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.529 2.437 10.988 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.897 2.398 11.696 1.00 0.00 H new ATOM 513 N HIS A 35 7.702 5.577 8.039 1.00 0.00 N ATOM 514 CA HIS A 35 8.688 5.193 7.035 1.00 0.00 C ATOM 515 C HIS A 35 9.309 6.426 6.385 1.00 0.00 C ATOM 516 O HIS A 35 10.487 6.722 6.588 1.00 0.00 O ATOM 517 CB HIS A 35 8.043 4.309 5.968 1.00 0.00 C ATOM 518 CG HIS A 35 7.775 2.910 6.431 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.759 2.079 6.924 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.625 2.197 6.476 1.00 0.00 C ATOM 521 CE1 HIS A 35 8.226 0.915 7.250 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.932 0.961 6.988 1.00 0.00 N ATOM 0 H HIS A 35 6.740 5.589 7.701 1.00 0.00 H new ATOM 0 HA HIS A 35 9.477 4.630 7.533 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.105 4.764 5.650 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.693 4.275 5.094 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.648 2.537 6.167 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.758 0.070 7.661 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.269 0.201 7.141 1.00 0.00 H new