USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 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 -150:sc= -0.147 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.745 USER MOD Set 1.3: A 20 MET CE :methyl -132:sc= -2.18 (180deg=-5.46!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.47! C(o=-9.2!,f=-14!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -5.13! C(o=-9.2!,f=-11!) USER MOD Set 2.1: A 25 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.0425 K(o=0.042,f=-0.95) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.293 F(o=-1.1,f=-0.29) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 146:sc= 0.935 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 81:sc= 0.575 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.904 -1.012 -1.482 1.00 0.00 N ATOM 125 CA PRO A 12 8.823 -0.582 -2.881 1.00 0.00 C ATOM 126 C PRO A 12 7.405 -0.679 -3.436 1.00 0.00 C ATOM 127 O PRO A 12 6.919 0.244 -4.088 1.00 0.00 O ATOM 128 CB PRO A 12 9.750 -1.560 -3.607 1.00 0.00 C ATOM 129 CG PRO A 12 9.766 -2.776 -2.747 1.00 0.00 C ATOM 130 CD PRO A 12 9.630 -2.284 -1.333 1.00 0.00 C ATOM 0 HA PRO A 12 9.105 0.464 -3.003 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.381 -1.787 -4.607 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.751 -1.144 -3.724 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.948 -3.449 -3.007 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.693 -3.335 -2.878 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.079 -2.991 -0.713 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.603 -2.139 -0.863 1.00 0.00 H new ATOM 138 N PHE A 13 6.748 -1.804 -3.171 1.00 0.00 N ATOM 139 CA PHE A 13 5.386 -2.022 -3.645 1.00 0.00 C ATOM 140 C PHE A 13 4.393 -1.974 -2.487 1.00 0.00 C ATOM 141 O PHE A 13 4.737 -2.293 -1.349 1.00 0.00 O ATOM 142 CB PHE A 13 5.283 -3.368 -4.364 1.00 0.00 C ATOM 143 CG PHE A 13 6.237 -3.507 -5.516 1.00 0.00 C ATOM 144 CD1 PHE A 13 5.872 -3.097 -6.788 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.499 -4.045 -5.326 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.748 -3.224 -7.850 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.380 -4.175 -6.384 1.00 0.00 C ATOM 148 CZ PHE A 13 8.004 -3.763 -7.647 1.00 0.00 C ATOM 0 H PHE A 13 7.136 -2.578 -2.631 1.00 0.00 H new ATOM 0 HA PHE A 13 5.140 -1.224 -4.345 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.471 -4.168 -3.648 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.264 -3.499 -4.729 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.892 -2.673 -6.952 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.799 -4.367 -4.340 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.451 -2.902 -8.837 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.360 -4.598 -6.223 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.690 -3.862 -8.475 1.00 0.00 H new ATOM 158 N GLN A 14 3.162 -1.573 -2.786 1.00 0.00 N ATOM 159 CA GLN A 14 2.120 -1.483 -1.770 1.00 0.00 C ATOM 160 C GLN A 14 0.758 -1.844 -2.354 1.00 0.00 C ATOM 161 O GLN A 14 0.523 -1.688 -3.552 1.00 0.00 O ATOM 162 CB GLN A 14 2.077 -0.073 -1.178 1.00 0.00 C ATOM 163 CG GLN A 14 0.967 0.125 -0.159 1.00 0.00 C ATOM 164 CD GLN A 14 1.244 1.275 0.790 1.00 0.00 C ATOM 165 OE1 GLN A 14 2.142 2.084 0.557 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.471 1.353 1.867 1.00 0.00 N ATOM 0 H GLN A 14 2.862 -1.305 -3.723 1.00 0.00 H new ATOM 0 HA GLN A 14 2.356 -2.195 -0.979 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.035 0.143 -0.706 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.950 0.648 -1.986 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.028 0.308 -0.681 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.839 -0.792 0.416 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.262 0.660 2.020 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.610 2.106 2.541 1.00 0.00 H new ATOM 175 N CYS A 15 -0.137 -2.327 -1.499 1.00 0.00 N ATOM 176 CA CYS A 15 -1.476 -2.712 -1.929 1.00 0.00 C ATOM 177 C CYS A 15 -2.407 -1.503 -1.954 1.00 0.00 C ATOM 178 O CYS A 15 -2.557 -0.800 -0.954 1.00 0.00 O ATOM 179 CB CYS A 15 -2.043 -3.787 -1.000 1.00 0.00 C ATOM 180 SG CYS A 15 -3.366 -4.792 -1.747 1.00 0.00 S ATOM 0 H CYS A 15 0.041 -2.461 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.405 -3.115 -2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.233 -4.446 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.429 -3.308 -0.100 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.190 -5.183 -0.820 1.00 0.00 H new ATOM 185 N LYS A 16 -3.031 -1.268 -3.103 1.00 0.00 N ATOM 186 CA LYS A 16 -3.949 -0.146 -3.260 1.00 0.00 C ATOM 187 C LYS A 16 -5.356 -0.527 -2.811 1.00 0.00 C ATOM 188 O LYS A 16 -6.297 0.251 -2.960 1.00 0.00 O ATOM 189 CB LYS A 16 -3.976 0.318 -4.718 1.00 0.00 C ATOM 190 CG LYS A 16 -2.655 0.894 -5.198 1.00 0.00 C ATOM 191 CD LYS A 16 -1.759 -0.181 -5.790 1.00 0.00 C ATOM 192 CE LYS A 16 -0.508 0.417 -6.413 1.00 0.00 C ATOM 193 NZ LYS A 16 -0.738 0.841 -7.822 1.00 0.00 N ATOM 0 H LYS A 16 -2.918 -1.840 -3.940 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.595 0.671 -2.632 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.248 -0.525 -5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.755 1.071 -4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.843 1.664 -5.946 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.144 1.377 -4.365 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.476 -0.889 -5.012 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.311 -0.741 -6.545 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.184 1.275 -5.824 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.299 -0.315 -6.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.139 1.243 -8.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.023 0.018 -8.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.490 1.558 -7.850 1.00 0.00 H new ATOM 207 N GLU A 17 -5.491 -1.729 -2.259 1.00 0.00 N ATOM 208 CA GLU A 17 -6.783 -2.212 -1.787 1.00 0.00 C ATOM 209 C GLU A 17 -6.908 -2.047 -0.275 1.00 0.00 C ATOM 210 O GLU A 17 -7.870 -1.460 0.220 1.00 0.00 O ATOM 211 CB GLU A 17 -6.974 -3.682 -2.168 1.00 0.00 C ATOM 212 CG GLU A 17 -6.532 -4.005 -3.585 1.00 0.00 C ATOM 213 CD GLU A 17 -7.421 -3.365 -4.634 1.00 0.00 C ATOM 214 OE1 GLU A 17 -7.165 -2.198 -4.997 1.00 0.00 O ATOM 215 OE2 GLU A 17 -8.372 -4.032 -5.092 1.00 0.00 O ATOM 0 H GLU A 17 -4.722 -2.386 -2.128 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.560 -1.616 -2.265 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.414 -4.305 -1.471 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.026 -3.944 -2.056 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.506 -3.666 -3.728 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.533 -5.086 -3.724 1.00 0.00 H new ATOM 222 N CYS A 18 -5.927 -2.569 0.453 1.00 0.00 N ATOM 223 CA CYS A 18 -5.925 -2.481 1.909 1.00 0.00 C ATOM 224 C CYS A 18 -4.691 -1.733 2.407 1.00 0.00 C ATOM 225 O CYS A 18 -4.690 -1.179 3.505 1.00 0.00 O ATOM 226 CB CYS A 18 -5.969 -3.881 2.525 1.00 0.00 C ATOM 227 SG CYS A 18 -4.588 -4.958 2.024 1.00 0.00 S ATOM 0 H CYS A 18 -5.123 -3.058 0.059 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.812 -1.928 2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.968 -3.789 3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.908 -4.359 2.247 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.712 -6.118 2.597 1.00 0.00 H new ATOM 232 N GLY A 19 -3.642 -1.723 1.590 1.00 0.00 N ATOM 233 CA GLY A 19 -2.417 -1.041 1.965 1.00 0.00 C ATOM 234 C GLY A 19 -1.267 -2.001 2.198 1.00 0.00 C ATOM 235 O GLY A 19 -0.114 -1.584 2.302 1.00 0.00 O ATOM 0 H GLY A 19 -3.619 -2.175 0.676 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.143 -0.335 1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.591 -0.460 2.871 1.00 0.00 H new ATOM 239 N MET A 20 -1.581 -3.289 2.281 1.00 0.00 N ATOM 240 CA MET A 20 -0.564 -4.310 2.504 1.00 0.00 C ATOM 241 C MET A 20 0.661 -4.057 1.632 1.00 0.00 C ATOM 242 O MET A 20 0.545 -3.873 0.421 1.00 0.00 O ATOM 243 CB MET A 20 -1.134 -5.700 2.211 1.00 0.00 C ATOM 244 CG MET A 20 -1.869 -6.316 3.391 1.00 0.00 C ATOM 245 SD MET A 20 -0.768 -7.209 4.505 1.00 0.00 S ATOM 246 CE MET A 20 -0.147 -8.487 3.415 1.00 0.00 C ATOM 0 H MET A 20 -2.531 -3.651 2.197 1.00 0.00 H new ATOM 0 HA MET A 20 -0.260 -4.262 3.550 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.816 -5.633 1.363 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.321 -6.362 1.914 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.381 -5.530 3.946 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.636 -6.997 3.021 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.217 -9.455 3.912 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.740 -8.505 2.501 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.894 -8.280 3.168 1.00 0.00 H new ATOM 256 N ASN A 21 1.835 -4.048 2.256 1.00 0.00 N ATOM 257 CA ASN A 21 3.082 -3.816 1.536 1.00 0.00 C ATOM 258 C ASN A 21 3.771 -5.135 1.203 1.00 0.00 C ATOM 259 O ASN A 21 3.512 -6.160 1.833 1.00 0.00 O ATOM 260 CB ASN A 21 4.017 -2.934 2.365 1.00 0.00 C ATOM 261 CG ASN A 21 4.419 -3.588 3.673 1.00 0.00 C ATOM 262 OD1 ASN A 21 5.342 -4.540 3.600 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 3.906 -3.240 4.737 1.00 0.00 N flip ATOM 0 H ASN A 21 1.949 -4.199 3.258 1.00 0.00 H new ATOM 0 HA ASN A 21 2.844 -3.305 0.603 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.911 -2.710 1.784 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.526 -1.983 2.573 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.200 -2.504 4.746 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.187 -3.688 5.609 1.00 0.00 H new ATOM 270 N PHE A 22 4.652 -5.102 0.208 1.00 0.00 N ATOM 271 CA PHE A 22 5.379 -6.295 -0.210 1.00 0.00 C ATOM 272 C PHE A 22 6.722 -5.923 -0.830 1.00 0.00 C ATOM 273 O PHE A 22 6.832 -4.934 -1.554 1.00 0.00 O ATOM 274 CB PHE A 22 4.548 -7.100 -1.211 1.00 0.00 C ATOM 275 CG PHE A 22 3.255 -7.612 -0.642 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.136 -6.796 -0.587 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.159 -8.908 -0.162 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.945 -7.263 -0.065 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.970 -9.381 0.361 1.00 0.00 C ATOM 280 CZ PHE A 22 0.862 -8.557 0.411 1.00 0.00 C ATOM 0 H PHE A 22 4.880 -4.262 -0.324 1.00 0.00 H new ATOM 0 HA PHE A 22 5.563 -6.906 0.673 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.332 -6.475 -2.078 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.139 -7.944 -1.566 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.196 -5.783 -0.957 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.022 -9.556 -0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.080 -6.617 -0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.907 -10.394 0.730 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.067 -8.924 0.821 1.00 0.00 H new ATOM 290 N SER A 23 7.743 -6.724 -0.540 1.00 0.00 N ATOM 291 CA SER A 23 9.081 -6.477 -1.065 1.00 0.00 C ATOM 292 C SER A 23 9.248 -7.110 -2.444 1.00 0.00 C ATOM 293 O SER A 23 10.350 -7.501 -2.829 1.00 0.00 O ATOM 294 CB SER A 23 10.138 -7.030 -0.107 1.00 0.00 C ATOM 295 OG SER A 23 11.346 -6.295 -0.201 1.00 0.00 O ATOM 0 H SER A 23 7.669 -7.549 0.055 1.00 0.00 H new ATOM 0 HA SER A 23 9.215 -5.399 -1.159 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.763 -6.990 0.916 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.328 -8.079 -0.336 1.00 0.00 H new ATOM 0 HG SER A 23 12.005 -6.667 0.422 1.00 0.00 H new ATOM 301 N TRP A 24 8.148 -7.205 -3.181 1.00 0.00 N ATOM 302 CA TRP A 24 8.172 -7.790 -4.517 1.00 0.00 C ATOM 303 C TRP A 24 6.913 -7.422 -5.295 1.00 0.00 C ATOM 304 O TRP A 24 5.829 -7.309 -4.722 1.00 0.00 O ATOM 305 CB TRP A 24 8.305 -9.311 -4.428 1.00 0.00 C ATOM 306 CG TRP A 24 9.142 -9.767 -3.272 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.769 -9.815 -1.959 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.494 -10.238 -3.325 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.808 -10.287 -1.192 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.876 -10.555 -2.007 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.417 -10.424 -4.357 1.00 0.00 C ATOM 312 CZ2 TRP A 24 12.142 -11.045 -1.697 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.672 -10.911 -4.048 1.00 0.00 C ATOM 314 CH2 TRP A 24 13.026 -11.218 -2.727 1.00 0.00 C ATOM 0 H TRP A 24 7.229 -6.885 -2.877 1.00 0.00 H new ATOM 0 HA TRP A 24 9.035 -7.387 -5.047 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.311 -9.751 -4.344 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.742 -9.685 -5.354 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.801 -9.525 -1.579 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.787 -10.417 -0.180 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.154 -10.191 -5.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 12.417 -11.280 -0.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.393 -11.058 -4.838 1.00 0.00 H new ATOM 0 HH2 TRP A 24 14.015 -11.598 -2.518 1.00 0.00 H new ATOM 325 N SER A 25 7.063 -7.237 -6.602 1.00 0.00 N ATOM 326 CA SER A 25 5.938 -6.879 -7.458 1.00 0.00 C ATOM 327 C SER A 25 4.950 -8.036 -7.569 1.00 0.00 C ATOM 328 O SER A 25 3.737 -7.828 -7.629 1.00 0.00 O ATOM 329 CB SER A 25 6.434 -6.480 -8.849 1.00 0.00 C ATOM 330 OG SER A 25 7.180 -7.528 -9.444 1.00 0.00 O ATOM 0 H SER A 25 7.953 -7.329 -7.092 1.00 0.00 H new ATOM 0 HA SER A 25 5.426 -6.029 -7.006 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.584 -6.229 -9.483 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.052 -5.585 -8.775 1.00 0.00 H new ATOM 0 HG SER A 25 7.484 -7.249 -10.333 1.00 0.00 H new ATOM 336 N CYS A 26 5.477 -9.255 -7.597 1.00 0.00 N ATOM 337 CA CYS A 26 4.643 -10.447 -7.703 1.00 0.00 C ATOM 338 C CYS A 26 3.968 -10.757 -6.371 1.00 0.00 C ATOM 339 O CYS A 26 2.745 -10.878 -6.297 1.00 0.00 O ATOM 340 CB CYS A 26 5.482 -11.643 -8.155 1.00 0.00 C ATOM 341 SG CYS A 26 6.367 -11.379 -9.709 1.00 0.00 S ATOM 0 H CYS A 26 6.478 -9.444 -7.548 1.00 0.00 H new ATOM 0 HA CYS A 26 3.869 -10.255 -8.446 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.204 -11.882 -7.374 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.830 -12.510 -8.263 1.00 0.00 H new ATOM 0 HG CYS A 26 7.049 -12.445 -10.006 1.00 0.00 H new ATOM 347 N SER A 27 4.773 -10.887 -5.321 1.00 0.00 N ATOM 348 CA SER A 27 4.254 -11.189 -3.993 1.00 0.00 C ATOM 349 C SER A 27 2.927 -10.475 -3.752 1.00 0.00 C ATOM 350 O SER A 27 1.922 -11.103 -3.419 1.00 0.00 O ATOM 351 CB SER A 27 5.267 -10.782 -2.921 1.00 0.00 C ATOM 352 OG SER A 27 6.327 -11.719 -2.839 1.00 0.00 O ATOM 0 H SER A 27 5.787 -10.788 -5.365 1.00 0.00 H new ATOM 0 HA SER A 27 4.084 -12.264 -3.933 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.667 -9.795 -3.151 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.768 -10.707 -1.955 1.00 0.00 H new ATOM 0 HG SER A 27 7.161 -11.252 -2.622 1.00 0.00 H new ATOM 358 N LEU A 28 2.933 -9.158 -3.923 1.00 0.00 N ATOM 359 CA LEU A 28 1.731 -8.355 -3.725 1.00 0.00 C ATOM 360 C LEU A 28 0.560 -8.924 -4.520 1.00 0.00 C ATOM 361 O LEU A 28 -0.541 -9.087 -3.992 1.00 0.00 O ATOM 362 CB LEU A 28 1.987 -6.905 -4.141 1.00 0.00 C ATOM 363 CG LEU A 28 0.748 -6.025 -4.304 1.00 0.00 C ATOM 364 CD1 LEU A 28 -0.119 -6.085 -3.056 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.150 -4.589 -4.608 1.00 0.00 C ATOM 0 H LEU A 28 3.757 -8.623 -4.198 1.00 0.00 H new ATOM 0 HA LEU A 28 1.476 -8.383 -2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.640 -6.445 -3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.531 -6.910 -5.085 1.00 0.00 H new ATOM 0 HG LEU A 28 0.165 -6.404 -5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.996 -5.452 -3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.437 -7.113 -2.883 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.454 -5.733 -2.198 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.255 -3.977 -4.721 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.755 -4.200 -3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.728 -4.561 -5.532 1.00 0.00 H new ATOM 377 N PHE A 29 0.804 -9.226 -5.791 1.00 0.00 N ATOM 378 CA PHE A 29 -0.230 -9.778 -6.658 1.00 0.00 C ATOM 379 C PHE A 29 -0.940 -10.947 -5.982 1.00 0.00 C ATOM 380 O PHE A 29 -2.169 -10.985 -5.911 1.00 0.00 O ATOM 381 CB PHE A 29 0.379 -10.236 -7.985 1.00 0.00 C ATOM 382 CG PHE A 29 -0.590 -10.203 -9.132 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.541 -11.201 -9.281 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.551 -9.176 -10.061 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.433 -11.174 -10.336 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.442 -9.143 -11.117 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.385 -10.143 -11.255 1.00 0.00 C ATOM 0 H PHE A 29 1.709 -9.098 -6.243 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.962 -8.994 -6.853 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.232 -9.601 -8.222 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.759 -11.251 -7.870 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.585 -12.008 -8.565 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.184 -8.392 -9.959 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.168 -11.959 -10.442 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.401 -8.336 -11.834 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.083 -10.119 -12.079 1.00 0.00 H new ATOM 397 N LYS A 30 -0.158 -11.899 -5.485 1.00 0.00 N ATOM 398 CA LYS A 30 -0.710 -13.070 -4.813 1.00 0.00 C ATOM 399 C LYS A 30 -1.680 -12.657 -3.711 1.00 0.00 C ATOM 400 O LYS A 30 -2.536 -13.441 -3.298 1.00 0.00 O ATOM 401 CB LYS A 30 0.416 -13.923 -4.223 1.00 0.00 C ATOM 402 CG LYS A 30 0.074 -15.399 -4.128 1.00 0.00 C ATOM 403 CD LYS A 30 1.267 -16.219 -3.667 1.00 0.00 C ATOM 404 CE LYS A 30 2.154 -16.620 -4.836 1.00 0.00 C ATOM 405 NZ LYS A 30 1.693 -17.884 -5.474 1.00 0.00 N ATOM 0 H LYS A 30 0.861 -11.883 -5.535 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.255 -13.659 -5.551 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.310 -13.804 -4.836 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.660 -13.550 -3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.754 -15.538 -3.433 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.262 -15.759 -5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.850 -15.643 -2.948 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.917 -17.113 -3.151 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.161 -15.821 -5.577 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.180 -16.742 -4.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.323 -18.123 -6.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.710 -18.653 -4.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.723 -17.760 -5.829 1.00 0.00 H new ATOM 419 N HIS A 31 -1.543 -11.422 -3.239 1.00 0.00 N ATOM 420 CA HIS A 31 -2.410 -10.905 -2.186 1.00 0.00 C ATOM 421 C HIS A 31 -3.568 -10.108 -2.778 1.00 0.00 C ATOM 422 O HIS A 31 -4.714 -10.244 -2.346 1.00 0.00 O ATOM 423 CB HIS A 31 -1.610 -10.027 -1.224 1.00 0.00 C ATOM 424 CG HIS A 31 -2.466 -9.226 -0.291 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.657 -9.564 1.032 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.183 -8.097 -0.497 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.456 -8.678 1.600 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.788 -7.776 0.693 1.00 0.00 N ATOM 0 H HIS A 31 -0.840 -10.761 -3.569 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.820 -11.753 -1.637 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.942 -10.659 -0.639 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.982 -9.348 -1.801 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.264 -7.550 -1.425 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.782 -8.689 2.630 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.395 -6.972 0.851 1.00 0.00 H new ATOM 436 N LEU A 32 -3.263 -9.277 -3.768 1.00 0.00 N ATOM 437 CA LEU A 32 -4.278 -8.457 -4.419 1.00 0.00 C ATOM 438 C LEU A 32 -5.507 -9.290 -4.771 1.00 0.00 C ATOM 439 O LEU A 32 -6.635 -8.798 -4.730 1.00 0.00 O ATOM 440 CB LEU A 32 -3.707 -7.810 -5.682 1.00 0.00 C ATOM 441 CG LEU A 32 -3.060 -6.437 -5.499 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.226 -6.073 -6.718 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.121 -5.378 -5.241 1.00 0.00 C ATOM 0 H LEU A 32 -2.320 -9.153 -4.138 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.579 -7.675 -3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.965 -8.485 -6.108 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.510 -7.716 -6.413 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.400 -6.480 -4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.773 -5.093 -6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.442 -6.817 -6.858 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.864 -6.048 -7.601 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.642 -4.407 -5.113 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.807 -5.336 -6.087 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.675 -5.631 -4.337 1.00 0.00 H new ATOM 455 N ARG A 33 -5.280 -10.553 -5.115 1.00 0.00 N ATOM 456 CA ARG A 33 -6.368 -11.455 -5.474 1.00 0.00 C ATOM 457 C ARG A 33 -7.454 -11.450 -4.401 1.00 0.00 C ATOM 458 O ARG A 33 -8.642 -11.556 -4.706 1.00 0.00 O ATOM 459 CB ARG A 33 -5.838 -12.876 -5.671 1.00 0.00 C ATOM 460 CG ARG A 33 -5.188 -13.461 -4.428 1.00 0.00 C ATOM 461 CD ARG A 33 -6.189 -14.240 -3.590 1.00 0.00 C ATOM 462 NE ARG A 33 -6.794 -15.338 -4.340 1.00 0.00 N ATOM 463 CZ ARG A 33 -7.828 -16.046 -3.900 1.00 0.00 C ATOM 464 NH1 ARG A 33 -8.370 -15.772 -2.721 1.00 0.00 N ATOM 465 NH2 ARG A 33 -8.323 -17.030 -4.640 1.00 0.00 N ATOM 0 H ARG A 33 -4.352 -10.975 -5.153 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.803 -11.104 -6.410 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.660 -13.522 -5.979 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.112 -12.875 -6.484 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.368 -14.117 -4.720 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.757 -12.658 -3.829 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.690 -14.637 -2.706 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.971 -13.566 -3.240 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.401 -15.574 -5.251 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.993 -15.016 -2.150 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.164 -16.317 -2.386 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.909 -17.243 -5.548 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.117 -17.573 -4.301 1.00 0.00 H new ATOM 479 N SER A 34 -7.037 -11.327 -3.145 1.00 0.00 N ATOM 480 CA SER A 34 -7.973 -11.313 -2.027 1.00 0.00 C ATOM 481 C SER A 34 -9.095 -10.309 -2.271 1.00 0.00 C ATOM 482 O SER A 34 -10.146 -10.368 -1.631 1.00 0.00 O ATOM 483 CB SER A 34 -7.242 -10.971 -0.727 1.00 0.00 C ATOM 484 OG SER A 34 -6.157 -11.856 -0.504 1.00 0.00 O ATOM 0 H SER A 34 -6.057 -11.236 -2.876 1.00 0.00 H new ATOM 0 HA SER A 34 -8.411 -12.307 -1.939 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.876 -9.945 -0.771 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.938 -11.025 0.110 1.00 0.00 H new ATOM 0 HG SER A 34 -5.384 -11.566 -1.032 1.00 0.00 H new ATOM 490 N HIS A 35 -8.865 -9.388 -3.201 1.00 0.00 N ATOM 491 CA HIS A 35 -9.857 -8.371 -3.532 1.00 0.00 C ATOM 492 C HIS A 35 -10.510 -8.666 -4.879 1.00 0.00 C ATOM 493 O HIS A 35 -11.654 -8.281 -5.121 1.00 0.00 O ATOM 494 CB HIS A 35 -9.209 -6.986 -3.558 1.00 0.00 C ATOM 495 CG HIS A 35 -8.410 -6.675 -2.330 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.939 -6.036 -1.229 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.112 -6.920 -2.033 1.00 0.00 C ATOM 498 CE1 HIS A 35 -8.002 -5.901 -0.308 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.884 -6.429 -0.771 1.00 0.00 N ATOM 0 H HIS A 35 -8.001 -9.325 -3.739 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.629 -8.388 -2.763 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.561 -6.914 -4.431 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.987 -6.232 -3.676 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.390 -7.410 -2.670 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.129 -5.438 0.659 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.995 -6.466 -0.272 1.00 0.00 H new ATOM 507 N GLU A 36 -9.775 -9.349 -5.750 1.00 0.00 N ATOM 508 CA GLU A 36 -10.284 -9.694 -7.073 1.00 0.00 C ATOM 509 C GLU A 36 -11.437 -10.688 -6.971 1.00 0.00 C ATOM 510 O GLU A 36 -12.373 -10.654 -7.769 1.00 0.00 O ATOM 511 CB GLU A 36 -9.165 -10.280 -7.937 1.00 0.00 C ATOM 512 CG GLU A 36 -9.051 -11.792 -7.841 1.00 0.00 C ATOM 513 CD GLU A 36 -8.057 -12.366 -8.832 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.284 -11.580 -9.419 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.051 -13.600 -9.020 1.00 0.00 O ATOM 0 H GLU A 36 -8.826 -9.674 -5.564 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.655 -8.782 -7.541 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.337 -10.002 -8.977 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.216 -9.833 -7.640 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.750 -12.066 -6.830 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.030 -12.238 -8.014 1.00 0.00 H new