USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 190 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 -152:sc= 0.175 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.358 USER MOD Set 1.3: A 20 MET CE :methyl -130:sc= -0.685 (180deg=-3.87!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.97! C(o=-8.3!,f=-12!) USER MOD Set 1.5: A 34 SER OG : rot -77:sc= 0.985 USER MOD Set 1.6: A 35 HIS : no HD1:sc= -6.17! C(o=-8.3!,f=-8.4!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 16 LYS NZ :NH3+ -131:sc= -2.14 (180deg=-4.07!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.285 F(o=-1.5,f=-0.28) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 94:sc= 0.0079 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 152:sc= 0.49 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.686 -0.517 -1.511 1.00 0.00 N ATOM 125 CA PRO A 12 8.498 -0.070 -2.894 1.00 0.00 C ATOM 126 C PRO A 12 7.096 -0.367 -3.414 1.00 0.00 C ATOM 127 O PRO A 12 6.427 0.511 -3.960 1.00 0.00 O ATOM 128 CB PRO A 12 9.539 -0.880 -3.672 1.00 0.00 C ATOM 129 CG PRO A 12 9.764 -2.100 -2.847 1.00 0.00 C ATOM 130 CD PRO A 12 9.598 -1.669 -1.416 1.00 0.00 C ATOM 0 HA PRO A 12 8.615 1.009 -2.993 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.177 -1.137 -4.668 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.462 -0.315 -3.804 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.050 -2.882 -3.104 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.760 -2.509 -3.018 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.177 -2.466 -0.803 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.551 -1.391 -0.967 1.00 0.00 H new ATOM 138 N PHE A 13 6.656 -1.609 -3.241 1.00 0.00 N ATOM 139 CA PHE A 13 5.332 -2.021 -3.693 1.00 0.00 C ATOM 140 C PHE A 13 4.327 -1.975 -2.546 1.00 0.00 C ATOM 141 O PHE A 13 4.653 -2.310 -1.408 1.00 0.00 O ATOM 142 CB PHE A 13 5.387 -3.432 -4.281 1.00 0.00 C ATOM 143 CG PHE A 13 6.473 -3.613 -5.304 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.244 -3.312 -6.637 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.721 -4.084 -4.932 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.241 -3.478 -7.580 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.722 -4.252 -5.871 1.00 0.00 C ATOM 148 CZ PHE A 13 8.482 -3.948 -7.196 1.00 0.00 C ATOM 0 H PHE A 13 7.197 -2.348 -2.791 1.00 0.00 H new ATOM 0 HA PHE A 13 5.007 -1.325 -4.466 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.537 -4.148 -3.473 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.425 -3.664 -4.739 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.276 -2.944 -6.943 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.915 -4.323 -3.897 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.050 -3.240 -8.616 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.691 -4.621 -5.568 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.263 -4.077 -7.931 1.00 0.00 H new ATOM 158 N GLN A 14 3.104 -1.557 -2.856 1.00 0.00 N ATOM 159 CA GLN A 14 2.051 -1.466 -1.851 1.00 0.00 C ATOM 160 C GLN A 14 0.705 -1.884 -2.433 1.00 0.00 C ATOM 161 O GLN A 14 0.476 -1.771 -3.638 1.00 0.00 O ATOM 162 CB GLN A 14 1.962 -0.040 -1.303 1.00 0.00 C ATOM 163 CG GLN A 14 0.826 0.161 -0.313 1.00 0.00 C ATOM 164 CD GLN A 14 0.840 1.539 0.319 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.466 2.465 -0.197 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.147 1.683 1.443 1.00 0.00 N ATOM 0 H GLN A 14 2.818 -1.276 -3.794 1.00 0.00 H new ATOM 0 HA GLN A 14 2.301 -2.146 -1.037 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.905 0.214 -0.818 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.835 0.653 -2.135 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.126 0.009 -0.822 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.893 -0.594 0.470 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.358 0.889 1.836 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.119 2.588 1.913 1.00 0.00 H new ATOM 175 N CYS A 15 -0.183 -2.368 -1.571 1.00 0.00 N ATOM 176 CA CYS A 15 -1.506 -2.804 -1.998 1.00 0.00 C ATOM 177 C CYS A 15 -2.453 -1.615 -2.137 1.00 0.00 C ATOM 178 O CYS A 15 -2.534 -0.764 -1.251 1.00 0.00 O ATOM 179 CB CYS A 15 -2.081 -3.813 -1.002 1.00 0.00 C ATOM 180 SG CYS A 15 -3.520 -4.738 -1.627 1.00 0.00 S ATOM 0 H CYS A 15 -0.009 -2.468 -0.571 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.405 -3.282 -2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.299 -4.521 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.369 -3.286 -0.092 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.281 -5.082 -0.631 1.00 0.00 H new ATOM 185 N LYS A 16 -3.167 -1.562 -3.256 1.00 0.00 N ATOM 186 CA LYS A 16 -4.110 -0.480 -3.513 1.00 0.00 C ATOM 187 C LYS A 16 -5.507 -0.848 -3.026 1.00 0.00 C ATOM 188 O LYS A 16 -6.471 -0.123 -3.271 1.00 0.00 O ATOM 189 CB LYS A 16 -4.149 -0.153 -5.007 1.00 0.00 C ATOM 190 CG LYS A 16 -2.874 0.493 -5.522 1.00 0.00 C ATOM 191 CD LYS A 16 -1.831 -0.549 -5.892 1.00 0.00 C ATOM 192 CE LYS A 16 -2.230 -1.318 -7.142 1.00 0.00 C ATOM 193 NZ LYS A 16 -3.025 -2.534 -6.815 1.00 0.00 N ATOM 0 H LYS A 16 -3.110 -2.257 -4.001 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.773 0.399 -2.964 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.333 -1.070 -5.566 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.989 0.514 -5.203 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.102 1.106 -6.394 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.469 1.160 -4.760 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.870 -0.061 -6.055 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.699 -1.244 -5.063 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.811 -0.669 -7.797 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.334 -1.607 -7.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.631 -3.353 -7.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.987 -2.708 -5.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.013 -2.391 -7.105 1.00 0.00 H new ATOM 207 N GLU A 17 -5.609 -1.978 -2.333 1.00 0.00 N ATOM 208 CA GLU A 17 -6.890 -2.441 -1.811 1.00 0.00 C ATOM 209 C GLU A 17 -6.989 -2.188 -0.310 1.00 0.00 C ATOM 210 O GLU A 17 -7.979 -1.639 0.175 1.00 0.00 O ATOM 211 CB GLU A 17 -7.075 -3.932 -2.102 1.00 0.00 C ATOM 212 CG GLU A 17 -6.664 -4.334 -3.508 1.00 0.00 C ATOM 213 CD GLU A 17 -7.607 -3.799 -4.568 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.007 -2.620 -4.467 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.947 -4.560 -5.498 1.00 0.00 O ATOM 0 H GLU A 17 -4.821 -2.589 -2.120 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.681 -1.880 -2.309 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.492 -4.509 -1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.121 -4.196 -1.949 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.656 -3.969 -3.706 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.628 -5.421 -3.575 1.00 0.00 H new ATOM 222 N CYS A 18 -5.956 -2.593 0.422 1.00 0.00 N ATOM 223 CA CYS A 18 -5.925 -2.412 1.868 1.00 0.00 C ATOM 224 C CYS A 18 -4.678 -1.642 2.294 1.00 0.00 C ATOM 225 O CYS A 18 -4.646 -1.034 3.362 1.00 0.00 O ATOM 226 CB CYS A 18 -5.965 -3.769 2.574 1.00 0.00 C ATOM 227 SG CYS A 18 -4.593 -4.881 2.127 1.00 0.00 S ATOM 0 H CYS A 18 -5.129 -3.049 0.037 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.803 -1.834 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.950 -3.606 3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.909 -4.261 2.339 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.713 -6.001 2.776 1.00 0.00 H new ATOM 232 N GLY A 19 -3.652 -1.674 1.448 1.00 0.00 N ATOM 233 CA GLY A 19 -2.417 -0.975 1.753 1.00 0.00 C ATOM 234 C GLY A 19 -1.271 -1.924 2.043 1.00 0.00 C ATOM 235 O GLY A 19 -0.125 -1.499 2.183 1.00 0.00 O ATOM 0 H GLY A 19 -3.654 -2.171 0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.150 -0.333 0.914 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.574 -0.325 2.614 1.00 0.00 H new ATOM 239 N MET A 20 -1.581 -3.213 2.134 1.00 0.00 N ATOM 240 CA MET A 20 -0.567 -4.225 2.409 1.00 0.00 C ATOM 241 C MET A 20 0.650 -4.033 1.510 1.00 0.00 C ATOM 242 O MET A 20 0.521 -3.910 0.293 1.00 0.00 O ATOM 243 CB MET A 20 -1.147 -5.626 2.211 1.00 0.00 C ATOM 244 CG MET A 20 -1.866 -6.166 3.437 1.00 0.00 C ATOM 245 SD MET A 20 -0.735 -6.881 4.646 1.00 0.00 S ATOM 246 CE MET A 20 -0.177 -8.338 3.766 1.00 0.00 C ATOM 0 H MET A 20 -2.525 -3.582 2.021 1.00 0.00 H new ATOM 0 HA MET A 20 -0.251 -4.115 3.446 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.842 -5.607 1.372 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.341 -6.309 1.942 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.431 -5.361 3.906 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.586 -6.923 3.127 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.275 -9.212 4.410 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.784 -8.477 2.871 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.867 -8.213 3.480 1.00 0.00 H new ATOM 256 N ASN A 21 1.832 -4.009 2.118 1.00 0.00 N ATOM 257 CA ASN A 21 3.072 -3.832 1.371 1.00 0.00 C ATOM 258 C ASN A 21 3.761 -5.172 1.135 1.00 0.00 C ATOM 259 O ASN A 21 3.485 -6.155 1.824 1.00 0.00 O ATOM 260 CB ASN A 21 4.013 -2.887 2.121 1.00 0.00 C ATOM 261 CG ASN A 21 4.291 -3.352 3.538 1.00 0.00 C ATOM 262 OD1 ASN A 21 5.041 -4.440 3.667 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 3.836 -2.740 4.504 1.00 0.00 N flip ATOM 0 H ASN A 21 1.957 -4.110 3.125 1.00 0.00 H new ATOM 0 HA ASN A 21 2.825 -3.395 0.403 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.954 -2.808 1.576 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.575 -1.889 2.148 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.264 -1.908 4.357 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.031 -3.065 5.451 1.00 0.00 H new ATOM 270 N PHE A 22 4.660 -5.205 0.157 1.00 0.00 N ATOM 271 CA PHE A 22 5.389 -6.425 -0.171 1.00 0.00 C ATOM 272 C PHE A 22 6.728 -6.099 -0.827 1.00 0.00 C ATOM 273 O PHE A 22 6.775 -5.554 -1.929 1.00 0.00 O ATOM 274 CB PHE A 22 4.555 -7.309 -1.100 1.00 0.00 C ATOM 275 CG PHE A 22 3.235 -7.719 -0.513 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.162 -6.842 -0.508 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.067 -8.980 0.035 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.946 -7.216 0.032 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.853 -9.360 0.576 1.00 0.00 C ATOM 280 CZ PHE A 22 0.792 -8.476 0.575 1.00 0.00 C ATOM 0 H PHE A 22 4.901 -4.401 -0.422 1.00 0.00 H new ATOM 0 HA PHE A 22 5.581 -6.964 0.757 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.378 -6.775 -2.034 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.127 -8.203 -1.347 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.277 -5.855 -0.931 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.894 -9.674 0.040 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.117 -6.523 0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.734 -10.347 0.999 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.157 -8.770 0.998 1.00 0.00 H new ATOM 290 N SER A 23 7.815 -6.436 -0.139 1.00 0.00 N ATOM 291 CA SER A 23 9.155 -6.176 -0.652 1.00 0.00 C ATOM 292 C SER A 23 9.253 -6.545 -2.129 1.00 0.00 C ATOM 293 O SER A 23 9.909 -5.857 -2.910 1.00 0.00 O ATOM 294 CB SER A 23 10.193 -6.961 0.152 1.00 0.00 C ATOM 295 OG SER A 23 11.509 -6.643 -0.266 1.00 0.00 O ATOM 0 H SER A 23 7.794 -6.889 0.774 1.00 0.00 H new ATOM 0 HA SER A 23 9.356 -5.110 -0.548 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.081 -6.737 1.213 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.018 -8.030 0.032 1.00 0.00 H new ATOM 0 HG SER A 23 12.154 -7.157 0.264 1.00 0.00 H new ATOM 301 N TRP A 24 8.595 -7.636 -2.504 1.00 0.00 N ATOM 302 CA TRP A 24 8.608 -8.099 -3.887 1.00 0.00 C ATOM 303 C TRP A 24 7.439 -7.509 -4.669 1.00 0.00 C ATOM 304 O TRP A 24 6.528 -6.918 -4.089 1.00 0.00 O ATOM 305 CB TRP A 24 8.551 -9.626 -3.936 1.00 0.00 C ATOM 306 CG TRP A 24 9.325 -10.285 -2.835 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.921 -10.463 -1.542 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.636 -10.852 -2.929 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.902 -11.106 -0.827 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.964 -11.356 -1.655 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.565 -10.984 -3.965 1.00 0.00 C ATOM 312 CZ2 TRP A 24 12.181 -11.980 -1.393 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.772 -11.603 -3.703 1.00 0.00 C ATOM 314 CH2 TRP A 24 13.071 -12.096 -2.426 1.00 0.00 C ATOM 0 H TRP A 24 8.046 -8.216 -1.870 1.00 0.00 H new ATOM 0 HA TRP A 24 9.537 -7.762 -4.348 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.510 -9.946 -3.880 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.938 -9.966 -4.896 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.970 -10.145 -1.141 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.848 -11.357 0.160 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.343 -10.609 -4.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 12.414 -12.359 -0.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.497 -11.709 -4.496 1.00 0.00 H new ATOM 0 HH2 TRP A 24 14.022 -12.577 -2.254 1.00 0.00 H new ATOM 325 N SER A 25 7.471 -7.674 -5.987 1.00 0.00 N ATOM 326 CA SER A 25 6.415 -7.154 -6.848 1.00 0.00 C ATOM 327 C SER A 25 5.301 -8.181 -7.021 1.00 0.00 C ATOM 328 O SER A 25 4.125 -7.878 -6.817 1.00 0.00 O ATOM 329 CB SER A 25 6.986 -6.769 -8.215 1.00 0.00 C ATOM 330 OG SER A 25 5.965 -6.305 -9.081 1.00 0.00 O ATOM 0 H SER A 25 8.216 -8.163 -6.482 1.00 0.00 H new ATOM 0 HA SER A 25 5.997 -6.266 -6.373 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.743 -5.994 -8.092 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.482 -7.631 -8.661 1.00 0.00 H new ATOM 0 HG SER A 25 5.911 -5.328 -9.029 1.00 0.00 H new ATOM 336 N CYS A 26 5.679 -9.397 -7.400 1.00 0.00 N ATOM 337 CA CYS A 26 4.712 -10.470 -7.602 1.00 0.00 C ATOM 338 C CYS A 26 3.982 -10.796 -6.303 1.00 0.00 C ATOM 339 O CYS A 26 2.753 -10.849 -6.265 1.00 0.00 O ATOM 340 CB CYS A 26 5.411 -11.721 -8.136 1.00 0.00 C ATOM 341 SG CYS A 26 6.075 -11.538 -9.808 1.00 0.00 S ATOM 0 H CYS A 26 6.648 -9.664 -7.574 1.00 0.00 H new ATOM 0 HA CYS A 26 3.979 -10.132 -8.334 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.224 -11.986 -7.461 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.705 -12.551 -8.126 1.00 0.00 H new ATOM 0 HG CYS A 26 6.649 -12.647 -10.171 1.00 0.00 H new ATOM 347 N SER A 27 4.749 -11.016 -5.239 1.00 0.00 N ATOM 348 CA SER A 27 4.175 -11.343 -3.938 1.00 0.00 C ATOM 349 C SER A 27 2.874 -10.580 -3.711 1.00 0.00 C ATOM 350 O SER A 27 1.829 -11.176 -3.447 1.00 0.00 O ATOM 351 CB SER A 27 5.171 -11.020 -2.823 1.00 0.00 C ATOM 352 OG SER A 27 6.182 -12.010 -2.739 1.00 0.00 O ATOM 0 H SER A 27 5.768 -10.974 -5.252 1.00 0.00 H new ATOM 0 HA SER A 27 3.956 -12.411 -3.922 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.625 -10.047 -3.008 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.645 -10.951 -1.871 1.00 0.00 H new ATOM 0 HG SER A 27 7.002 -11.611 -2.380 1.00 0.00 H new ATOM 358 N LEU A 28 2.946 -9.257 -3.815 1.00 0.00 N ATOM 359 CA LEU A 28 1.774 -8.410 -3.620 1.00 0.00 C ATOM 360 C LEU A 28 0.598 -8.908 -4.454 1.00 0.00 C ATOM 361 O LEU A 28 -0.513 -9.064 -3.948 1.00 0.00 O ATOM 362 CB LEU A 28 2.100 -6.962 -3.991 1.00 0.00 C ATOM 363 CG LEU A 28 0.901 -6.051 -4.256 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.031 -5.940 -3.014 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.367 -4.675 -4.708 1.00 0.00 C ATOM 0 H LEU A 28 3.803 -8.748 -4.033 1.00 0.00 H new ATOM 0 HA LEU A 28 1.494 -8.455 -2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.691 -6.526 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.729 -6.969 -4.881 1.00 0.00 H new ATOM 0 HG LEU A 28 0.304 -6.491 -5.055 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.817 -5.288 -3.221 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.331 -6.929 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.617 -5.523 -2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.501 -4.040 -4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.987 -4.227 -3.931 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.948 -4.771 -5.625 1.00 0.00 H new ATOM 377 N PHE A 29 0.851 -9.158 -5.735 1.00 0.00 N ATOM 378 CA PHE A 29 -0.187 -9.640 -6.639 1.00 0.00 C ATOM 379 C PHE A 29 -0.962 -10.794 -6.011 1.00 0.00 C ATOM 380 O PHE A 29 -2.193 -10.782 -5.971 1.00 0.00 O ATOM 381 CB PHE A 29 0.431 -10.087 -7.965 1.00 0.00 C ATOM 382 CG PHE A 29 -0.528 -10.036 -9.121 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.317 -11.131 -9.433 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.641 -8.892 -9.894 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.199 -11.086 -10.495 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.522 -8.841 -10.958 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.303 -9.939 -11.258 1.00 0.00 C ATOM 0 H PHE A 29 1.765 -9.035 -6.170 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.880 -8.820 -6.827 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.290 -9.454 -8.188 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.804 -11.105 -7.858 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.242 -12.030 -8.839 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.033 -8.030 -9.663 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.807 -11.947 -10.729 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.599 -7.943 -11.554 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.994 -9.901 -12.087 1.00 0.00 H new ATOM 397 N LYS A 30 -0.234 -11.791 -5.522 1.00 0.00 N ATOM 398 CA LYS A 30 -0.851 -12.954 -4.894 1.00 0.00 C ATOM 399 C LYS A 30 -1.803 -12.531 -3.781 1.00 0.00 C ATOM 400 O LYS A 30 -2.744 -13.251 -3.448 1.00 0.00 O ATOM 401 CB LYS A 30 0.225 -13.887 -4.333 1.00 0.00 C ATOM 402 CG LYS A 30 -0.272 -15.298 -4.069 1.00 0.00 C ATOM 403 CD LYS A 30 0.869 -16.302 -4.076 1.00 0.00 C ATOM 404 CE LYS A 30 1.351 -16.588 -5.490 1.00 0.00 C ATOM 405 NZ LYS A 30 0.536 -17.644 -6.151 1.00 0.00 N ATOM 0 H LYS A 30 0.785 -11.818 -5.548 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.424 -13.485 -5.654 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.059 -13.929 -5.034 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.610 -13.467 -3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.781 -15.331 -3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.005 -15.574 -4.827 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.696 -15.918 -3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.541 -17.230 -3.607 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.307 -15.673 -6.081 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.395 -16.900 -5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.896 -17.810 -7.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.598 -18.525 -5.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.456 -17.336 -6.201 1.00 0.00 H new ATOM 419 N HIS A 31 -1.552 -11.357 -3.208 1.00 0.00 N ATOM 420 CA HIS A 31 -2.389 -10.837 -2.133 1.00 0.00 C ATOM 421 C HIS A 31 -3.528 -9.990 -2.692 1.00 0.00 C ATOM 422 O HIS A 31 -4.655 -10.042 -2.197 1.00 0.00 O ATOM 423 CB HIS A 31 -1.549 -10.007 -1.161 1.00 0.00 C ATOM 424 CG HIS A 31 -2.368 -9.201 -0.200 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.540 -9.553 1.122 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.062 -8.052 -0.376 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.306 -8.657 1.718 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.636 -7.735 0.831 1.00 0.00 N ATOM 0 H HIS A 31 -0.776 -10.749 -3.470 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.819 -11.684 -1.598 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.895 -10.673 -0.599 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.907 -9.335 -1.731 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.148 -7.490 -1.294 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.611 -8.675 2.754 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.222 -6.920 1.013 1.00 0.00 H new ATOM 436 N LEU A 32 -3.227 -9.210 -3.724 1.00 0.00 N ATOM 437 CA LEU A 32 -4.225 -8.351 -4.350 1.00 0.00 C ATOM 438 C LEU A 32 -5.462 -9.151 -4.746 1.00 0.00 C ATOM 439 O LEU A 32 -6.591 -8.683 -4.597 1.00 0.00 O ATOM 440 CB LEU A 32 -3.634 -7.662 -5.582 1.00 0.00 C ATOM 441 CG LEU A 32 -2.978 -6.302 -5.340 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.098 -5.917 -6.520 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.035 -5.237 -5.091 1.00 0.00 C ATOM 0 H LEU A 32 -2.300 -9.155 -4.145 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.522 -7.594 -3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.893 -8.327 -6.025 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.428 -7.534 -6.318 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.349 -6.376 -4.453 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.639 -4.947 -6.330 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.318 -6.667 -6.653 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.705 -5.861 -7.424 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.550 -4.276 -4.921 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.690 -5.164 -5.959 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.624 -5.507 -4.214 1.00 0.00 H new ATOM 455 N ARG A 33 -5.241 -10.362 -5.248 1.00 0.00 N ATOM 456 CA ARG A 33 -6.337 -11.228 -5.664 1.00 0.00 C ATOM 457 C ARG A 33 -7.388 -11.341 -4.563 1.00 0.00 C ATOM 458 O ARG A 33 -8.588 -11.383 -4.838 1.00 0.00 O ATOM 459 CB ARG A 33 -5.809 -12.618 -6.024 1.00 0.00 C ATOM 460 CG ARG A 33 -5.189 -13.357 -4.849 1.00 0.00 C ATOM 461 CD ARG A 33 -6.210 -14.232 -4.140 1.00 0.00 C ATOM 462 NE ARG A 33 -5.602 -15.036 -3.083 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.297 -15.635 -2.122 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.617 -15.520 -2.086 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.672 -16.349 -1.196 1.00 0.00 N ATOM 0 H ARG A 33 -4.313 -10.765 -5.376 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.803 -10.785 -6.544 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.627 -13.215 -6.427 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.065 -12.521 -6.815 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.362 -13.973 -5.201 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.773 -12.637 -4.144 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.992 -13.604 -3.713 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.690 -14.889 -4.865 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.588 -15.144 -3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.101 -14.971 -2.797 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.149 -15.980 -1.348 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.656 -16.439 -1.221 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.207 -16.808 -0.459 1.00 0.00 H new ATOM 479 N SER A 34 -6.930 -11.391 -3.317 1.00 0.00 N ATOM 480 CA SER A 34 -7.830 -11.504 -2.175 1.00 0.00 C ATOM 481 C SER A 34 -9.018 -10.559 -2.325 1.00 0.00 C ATOM 482 O SER A 34 -10.072 -10.768 -1.724 1.00 0.00 O ATOM 483 CB SER A 34 -7.081 -11.197 -0.877 1.00 0.00 C ATOM 484 OG SER A 34 -6.841 -9.807 -0.742 1.00 0.00 O ATOM 0 H SER A 34 -5.941 -11.355 -3.072 1.00 0.00 H new ATOM 0 HA SER A 34 -8.204 -12.527 -2.138 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.661 -11.553 -0.026 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.133 -11.736 -0.864 1.00 0.00 H new ATOM 0 HG SER A 34 -6.095 -9.546 -1.322 1.00 0.00 H new ATOM 490 N HIS A 35 -8.840 -9.517 -3.131 1.00 0.00 N ATOM 491 CA HIS A 35 -9.897 -8.539 -3.362 1.00 0.00 C ATOM 492 C HIS A 35 -10.578 -8.781 -4.706 1.00 0.00 C ATOM 493 O HIS A 35 -11.757 -8.473 -4.879 1.00 0.00 O ATOM 494 CB HIS A 35 -9.329 -7.121 -3.313 1.00 0.00 C ATOM 495 CG HIS A 35 -8.460 -6.864 -2.121 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.926 -6.282 -0.961 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.146 -7.117 -1.912 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.937 -6.185 -0.091 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.846 -6.685 -0.643 1.00 0.00 N ATOM 0 H HIS A 35 -7.974 -9.328 -3.635 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.640 -8.652 -2.573 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.752 -6.938 -4.219 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.154 -6.408 -3.311 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.462 -7.573 -2.612 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.008 -5.768 0.903 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.929 -6.741 -0.199 1.00 0.00 H new ATOM 507 N GLU A 36 -9.827 -9.334 -5.653 1.00 0.00 N ATOM 508 CA GLU A 36 -10.359 -9.615 -6.981 1.00 0.00 C ATOM 509 C GLU A 36 -11.436 -10.695 -6.919 1.00 0.00 C ATOM 510 O GLU A 36 -12.338 -10.736 -7.756 1.00 0.00 O ATOM 511 CB GLU A 36 -9.235 -10.055 -7.922 1.00 0.00 C ATOM 512 CG GLU A 36 -8.970 -11.551 -7.897 1.00 0.00 C ATOM 513 CD GLU A 36 -8.112 -12.011 -9.059 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.421 -11.638 -10.210 1.00 0.00 O ATOM 515 OE2 GLU A 36 -7.130 -12.745 -8.817 1.00 0.00 O ATOM 0 H GLU A 36 -8.850 -9.596 -5.525 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.808 -8.699 -7.365 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.487 -9.756 -8.940 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.320 -9.528 -7.652 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.478 -11.813 -6.961 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.920 -12.085 -7.918 1.00 0.00 H new