USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 468 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 19 TYR OH : rot -64:sc= 0.0249 USER MOD Set 1.2: A 23 GLN :FLIP amide:sc= -0.648 F(o=-1.6,f=-0.62) USER MOD Single : A 16 ASN : amide:sc= 0.126 X(o=0.13,f=0) USER MOD Single : A 18 TYR OH : rot -128:sc= 0.648 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 173:sc= -0.99 USER MOD Single : A 47 SER OG : rot -72:sc= 1.12 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -111:sc= 1.13 (180deg=-0.102) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 GLN : amide:sc= -0.434 K(o=-0.43,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.620 1.402 -6.201 1.00 0.00 N ATOM 203 CA ASN A 16 -0.517 2.165 -5.628 1.00 0.00 C ATOM 204 C ASN A 16 -0.280 1.771 -4.173 1.00 0.00 C ATOM 205 O ASN A 16 -0.967 0.904 -3.635 1.00 0.00 O ATOM 206 CB ASN A 16 -0.804 3.666 -5.722 1.00 0.00 C ATOM 207 CG ASN A 16 -0.563 4.215 -7.115 1.00 0.00 C ATOM 208 OD1 ASN A 16 0.255 5.115 -7.307 1.00 0.00 O ATOM 209 ND2 ASN A 16 -1.277 3.674 -8.095 1.00 0.00 N ATOM 0 HA ASN A 16 0.384 1.938 -6.198 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.838 3.854 -5.434 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.173 4.199 -5.010 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.159 4.002 -9.053 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.944 2.930 -7.889 1.00 0.00 H new ATOM 216 N ALA A 17 0.697 2.415 -3.544 1.00 0.00 N ATOM 217 CA ALA A 17 1.024 2.134 -2.151 1.00 0.00 C ATOM 218 C ALA A 17 -0.240 1.923 -1.323 1.00 0.00 C ATOM 219 O ALA A 17 -0.273 1.079 -0.428 1.00 0.00 O ATOM 220 CB ALA A 17 1.858 3.263 -1.566 1.00 0.00 C ATOM 0 H ALA A 17 1.276 3.135 -3.976 1.00 0.00 H new ATOM 0 HA ALA A 17 1.607 1.213 -2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.094 3.039 -0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.782 3.365 -2.134 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.296 4.195 -1.618 1.00 0.00 H new ATOM 226 N TYR A 18 -1.276 2.696 -1.628 1.00 0.00 N ATOM 227 CA TYR A 18 -2.541 2.596 -0.909 1.00 0.00 C ATOM 228 C TYR A 18 -3.211 1.251 -1.171 1.00 0.00 C ATOM 229 O TYR A 18 -3.509 0.501 -0.240 1.00 0.00 O ATOM 230 CB TYR A 18 -3.477 3.734 -1.321 1.00 0.00 C ATOM 231 CG TYR A 18 -4.718 3.837 -0.464 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.638 4.234 0.864 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.971 3.537 -0.984 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.770 4.330 1.651 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.109 3.630 -0.205 1.00 0.00 C ATOM 236 CZ TYR A 18 -7.003 4.026 1.112 1.00 0.00 C ATOM 237 OH TYR A 18 -8.133 4.121 1.892 1.00 0.00 O ATOM 0 H TYR A 18 -1.265 3.398 -2.368 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.331 2.675 0.158 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.932 4.677 -1.272 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.774 3.591 -2.360 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.674 4.472 1.289 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.057 3.226 -2.015 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.690 4.641 2.682 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.076 3.394 -0.625 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.638 3.282 1.840 1.00 0.00 H new ATOM 247 N TYR A 19 -3.444 0.951 -2.444 1.00 0.00 N ATOM 248 CA TYR A 19 -4.081 -0.303 -2.829 1.00 0.00 C ATOM 249 C TYR A 19 -3.414 -1.488 -2.137 1.00 0.00 C ATOM 250 O TYR A 19 -4.087 -2.372 -1.608 1.00 0.00 O ATOM 251 CB TYR A 19 -4.020 -0.484 -4.346 1.00 0.00 C ATOM 252 CG TYR A 19 -4.216 -1.916 -4.793 1.00 0.00 C ATOM 253 CD1 TYR A 19 -5.486 -2.416 -5.050 1.00 0.00 C ATOM 254 CD2 TYR A 19 -3.130 -2.766 -4.961 1.00 0.00 C ATOM 255 CE1 TYR A 19 -5.669 -3.724 -5.458 1.00 0.00 C ATOM 256 CE2 TYR A 19 -3.304 -4.075 -5.370 1.00 0.00 C ATOM 257 CZ TYR A 19 -4.575 -4.547 -5.617 1.00 0.00 C ATOM 258 OH TYR A 19 -4.753 -5.850 -6.025 1.00 0.00 O ATOM 0 H TYR A 19 -3.201 1.559 -3.226 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.124 -0.263 -2.516 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.784 0.140 -4.809 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.055 -0.128 -4.708 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.345 -1.772 -4.929 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.133 -2.398 -4.769 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.663 -4.099 -5.651 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.449 -4.724 -5.495 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.264 -6.338 -5.346 1.00 0.00 H new ATOM 268 N PHE A 20 -2.084 -1.498 -2.146 1.00 0.00 N ATOM 269 CA PHE A 20 -1.324 -2.573 -1.520 1.00 0.00 C ATOM 270 C PHE A 20 -1.634 -2.662 -0.028 1.00 0.00 C ATOM 271 O PHE A 20 -1.796 -3.753 0.520 1.00 0.00 O ATOM 272 CB PHE A 20 0.176 -2.354 -1.728 1.00 0.00 C ATOM 273 CG PHE A 20 0.707 -2.991 -2.981 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.365 -2.489 -4.226 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.546 -4.091 -2.914 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.851 -3.072 -5.381 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.036 -4.679 -4.065 1.00 0.00 C ATOM 278 CZ PHE A 20 1.688 -4.168 -5.300 1.00 0.00 C ATOM 0 H PHE A 20 -1.512 -0.774 -2.580 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.616 -3.512 -1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.378 -1.283 -1.761 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.716 -2.754 -0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.289 -1.632 -4.295 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.821 -4.494 -1.951 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.577 -2.671 -6.346 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.690 -5.536 -3.999 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.070 -4.625 -6.201 1.00 0.00 H new ATOM 288 N PHE A 21 -1.716 -1.507 0.623 1.00 0.00 N ATOM 289 CA PHE A 21 -2.004 -1.453 2.051 1.00 0.00 C ATOM 290 C PHE A 21 -3.398 -2.000 2.344 1.00 0.00 C ATOM 291 O PHE A 21 -3.581 -2.803 3.259 1.00 0.00 O ATOM 292 CB PHE A 21 -1.890 -0.016 2.562 1.00 0.00 C ATOM 293 CG PHE A 21 -2.393 0.164 3.966 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.640 -0.271 5.046 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.617 0.766 4.207 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.100 -0.108 6.339 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.081 0.932 5.497 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.322 0.494 6.566 1.00 0.00 C ATOM 0 H PHE A 21 -1.587 -0.595 0.184 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.272 -2.074 2.568 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.846 0.296 2.516 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.449 0.643 1.897 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.683 -0.742 4.875 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.215 1.110 3.376 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.504 -0.451 7.172 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.037 1.404 5.671 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.683 0.622 7.576 1.00 0.00 H new ATOM 308 N VAL A 22 -4.378 -1.558 1.563 1.00 0.00 N ATOM 309 CA VAL A 22 -5.756 -2.003 1.738 1.00 0.00 C ATOM 310 C VAL A 22 -5.874 -3.511 1.549 1.00 0.00 C ATOM 311 O VAL A 22 -6.507 -4.198 2.351 1.00 0.00 O ATOM 312 CB VAL A 22 -6.703 -1.297 0.749 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.115 -1.847 0.877 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.685 0.208 0.977 1.00 0.00 C ATOM 0 H VAL A 22 -4.244 -0.892 0.802 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.046 -1.743 2.756 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.353 -1.492 -0.265 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.770 -1.336 0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.110 -2.915 0.660 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.478 -1.684 1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.359 0.691 0.270 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.009 0.426 1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.673 0.586 0.830 1.00 0.00 H new ATOM 324 N GLN A 23 -5.262 -4.019 0.485 1.00 0.00 N ATOM 325 CA GLN A 23 -5.299 -5.446 0.192 1.00 0.00 C ATOM 326 C GLN A 23 -4.832 -6.261 1.393 1.00 0.00 C ATOM 327 O GLN A 23 -5.412 -7.298 1.715 1.00 0.00 O ATOM 328 CB GLN A 23 -4.426 -5.762 -1.024 1.00 0.00 C ATOM 329 CG GLN A 23 -4.736 -7.106 -1.663 1.00 0.00 C ATOM 330 CD GLN A 23 -6.048 -7.103 -2.422 1.00 0.00 C ATOM 331 OE1 GLN A 23 -6.241 -6.098 -3.268 1.00 0.00 O flip ATOM 332 NE2 GLN A 23 -6.880 -7.994 -2.250 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.735 -3.464 -0.189 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.331 -5.718 -0.030 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.556 -4.977 -1.768 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.379 -5.745 -0.723 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.928 -7.376 -2.343 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.770 -7.873 -0.889 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.691 -8.748 -1.590 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.759 -7.978 -2.768 1.00 0.00 H new ATOM 341 N GLU A 24 -3.779 -5.786 2.051 1.00 0.00 N ATOM 342 CA GLU A 24 -3.235 -6.473 3.216 1.00 0.00 C ATOM 343 C GLU A 24 -4.078 -6.193 4.456 1.00 0.00 C ATOM 344 O GLU A 24 -3.696 -6.543 5.574 1.00 0.00 O ATOM 345 CB GLU A 24 -1.788 -6.038 3.462 1.00 0.00 C ATOM 346 CG GLU A 24 -0.796 -6.646 2.484 1.00 0.00 C ATOM 347 CD GLU A 24 -0.374 -8.049 2.877 1.00 0.00 C ATOM 348 OE1 GLU A 24 -1.200 -8.976 2.742 1.00 0.00 O ATOM 349 OE2 GLU A 24 0.780 -8.219 3.318 1.00 0.00 O ATOM 0 H GLU A 24 -3.287 -4.930 1.797 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.257 -7.544 3.017 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.728 -4.951 3.399 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.502 -6.315 4.477 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.241 -6.670 1.489 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.086 -6.009 2.424 1.00 0.00 H new ATOM 356 N LYS A 25 -5.227 -5.559 4.252 1.00 0.00 N ATOM 357 CA LYS A 25 -6.128 -5.232 5.352 1.00 0.00 C ATOM 358 C LYS A 25 -7.486 -5.897 5.159 1.00 0.00 C ATOM 359 O LYS A 25 -8.218 -6.125 6.123 1.00 0.00 O ATOM 360 CB LYS A 25 -6.300 -3.715 5.462 1.00 0.00 C ATOM 361 CG LYS A 25 -5.075 -3.001 6.007 1.00 0.00 C ATOM 362 CD LYS A 25 -5.061 -2.997 7.526 1.00 0.00 C ATOM 363 CE LYS A 25 -5.938 -1.890 8.089 1.00 0.00 C ATOM 364 NZ LYS A 25 -6.314 -2.148 9.506 1.00 0.00 N ATOM 0 H LYS A 25 -5.557 -5.261 3.334 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.688 -5.609 6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.536 -3.312 4.477 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.152 -3.500 6.107 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.174 -3.488 5.635 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.057 -1.975 5.639 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.408 -3.961 7.897 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.038 -2.868 7.881 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.411 -0.938 8.021 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.840 -1.799 7.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.912 -1.371 9.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.839 -3.043 9.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.454 -2.210 10.088 1.00 0.00 H new ATOM 378 N ILE A 26 -7.817 -6.205 3.910 1.00 0.00 N ATOM 379 CA ILE A 26 -9.087 -6.846 3.592 1.00 0.00 C ATOM 380 C ILE A 26 -9.407 -7.954 4.588 1.00 0.00 C ATOM 381 O ILE A 26 -10.434 -7.936 5.267 1.00 0.00 O ATOM 382 CB ILE A 26 -9.080 -7.435 2.169 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.596 -6.404 1.164 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.921 -8.701 2.117 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.479 -6.852 -0.275 1.00 0.00 C ATOM 0 H ILE A 26 -7.223 -6.021 3.101 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.854 -6.074 3.652 1.00 0.00 H new ATOM 0 HB ILE A 26 -8.055 -7.692 1.902 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.641 -6.185 1.384 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.042 -5.474 1.293 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.907 -9.106 1.105 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.512 -9.438 2.809 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.947 -8.468 2.400 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.864 -6.072 -0.931 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.433 -7.043 -0.513 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.056 -7.765 -0.420 1.00 0.00 H new ATOM 397 N PRO A 27 -8.507 -8.945 4.681 1.00 0.00 N ATOM 398 CA PRO A 27 -8.670 -10.080 5.594 1.00 0.00 C ATOM 399 C PRO A 27 -8.521 -9.674 7.056 1.00 0.00 C ATOM 400 O PRO A 27 -9.029 -10.348 7.951 1.00 0.00 O ATOM 401 CB PRO A 27 -7.541 -11.030 5.184 1.00 0.00 C ATOM 402 CG PRO A 27 -6.507 -10.148 4.572 1.00 0.00 C ATOM 403 CD PRO A 27 -7.260 -9.032 3.903 1.00 0.00 C ATOM 0 HA PRO A 27 -9.664 -10.522 5.522 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.144 -11.567 6.045 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.892 -11.779 4.475 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.826 -9.760 5.330 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.902 -10.698 3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.702 -8.096 3.933 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.456 -9.252 2.854 1.00 0.00 H new ATOM 411 N GLU A 28 -7.819 -8.570 7.291 1.00 0.00 N ATOM 412 CA GLU A 28 -7.603 -8.076 8.645 1.00 0.00 C ATOM 413 C GLU A 28 -8.896 -7.518 9.233 1.00 0.00 C ATOM 414 O GLU A 28 -9.185 -7.703 10.416 1.00 0.00 O ATOM 415 CB GLU A 28 -6.519 -6.996 8.652 1.00 0.00 C ATOM 416 CG GLU A 28 -6.373 -6.289 9.989 1.00 0.00 C ATOM 417 CD GLU A 28 -5.511 -7.064 10.967 1.00 0.00 C ATOM 418 OE1 GLU A 28 -5.893 -8.198 11.325 1.00 0.00 O ATOM 419 OE2 GLU A 28 -4.456 -6.535 11.375 1.00 0.00 O ATOM 0 H GLU A 28 -7.390 -8.001 6.561 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.275 -8.913 9.261 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.565 -7.449 8.384 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.748 -6.258 7.883 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.937 -5.303 9.829 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.360 -6.134 10.424 1.00 0.00 H new ATOM 426 N LEU A 29 -9.671 -6.832 8.399 1.00 0.00 N ATOM 427 CA LEU A 29 -10.934 -6.245 8.835 1.00 0.00 C ATOM 428 C LEU A 29 -12.026 -7.306 8.922 1.00 0.00 C ATOM 429 O LEU A 29 -12.806 -7.331 9.874 1.00 0.00 O ATOM 430 CB LEU A 29 -11.360 -5.135 7.874 1.00 0.00 C ATOM 431 CG LEU A 29 -10.445 -3.912 7.813 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.831 -3.015 6.647 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.498 -3.139 9.123 1.00 0.00 C ATOM 0 H LEU A 29 -9.447 -6.669 7.417 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.786 -5.821 9.828 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.435 -5.558 6.872 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.359 -4.802 8.155 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.422 -4.255 7.659 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.169 -2.149 6.619 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.740 -3.572 5.714 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.861 -2.680 6.771 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.840 -2.272 9.061 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.520 -2.807 9.309 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.172 -3.784 9.939 1.00 0.00 H new ATOM 445 N ARG A 30 -12.073 -8.182 7.924 1.00 0.00 N ATOM 446 CA ARG A 30 -13.070 -9.247 7.888 1.00 0.00 C ATOM 447 C ARG A 30 -13.170 -9.942 9.243 1.00 0.00 C ATOM 448 O ARG A 30 -14.265 -10.157 9.763 1.00 0.00 O ATOM 449 CB ARG A 30 -12.719 -10.267 6.803 1.00 0.00 C ATOM 450 CG ARG A 30 -13.010 -9.780 5.393 1.00 0.00 C ATOM 451 CD ARG A 30 -12.693 -10.849 4.359 1.00 0.00 C ATOM 452 NE ARG A 30 -13.543 -12.026 4.510 1.00 0.00 N ATOM 453 CZ ARG A 30 -13.276 -13.024 5.345 1.00 0.00 C ATOM 454 NH1 ARG A 30 -12.186 -12.986 6.100 1.00 0.00 N ATOM 455 NH2 ARG A 30 -14.097 -14.062 5.426 1.00 0.00 N ATOM 0 H ARG A 30 -11.433 -8.176 7.130 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.036 -8.799 7.656 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.661 -10.518 6.881 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.278 -11.185 6.984 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.059 -9.496 5.314 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.421 -8.886 5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.821 -10.435 3.359 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.647 -11.143 4.450 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.389 -12.085 3.943 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.551 -12.190 6.040 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.982 -13.753 6.741 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.936 -14.095 4.846 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.890 -14.827 6.068 1.00 0.00 H new ATOM 469 N ARG A 31 -12.020 -10.295 9.807 1.00 0.00 N ATOM 470 CA ARG A 31 -11.978 -10.968 11.100 1.00 0.00 C ATOM 471 C ARG A 31 -12.377 -10.015 12.223 1.00 0.00 C ATOM 472 O ARG A 31 -13.025 -10.416 13.190 1.00 0.00 O ATOM 473 CB ARG A 31 -10.578 -11.527 11.363 1.00 0.00 C ATOM 474 CG ARG A 31 -9.509 -10.455 11.490 1.00 0.00 C ATOM 475 CD ARG A 31 -8.157 -11.055 11.844 1.00 0.00 C ATOM 476 NE ARG A 31 -8.020 -11.288 13.279 1.00 0.00 N ATOM 477 CZ ARG A 31 -7.114 -12.102 13.809 1.00 0.00 C ATOM 478 NH1 ARG A 31 -6.268 -12.757 13.025 1.00 0.00 N ATOM 479 NH2 ARG A 31 -7.051 -12.261 15.124 1.00 0.00 N ATOM 0 H ARG A 31 -11.105 -10.126 9.389 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.692 -11.792 11.076 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.598 -12.118 12.278 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.308 -12.204 10.552 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.430 -9.906 10.552 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.801 -9.737 12.256 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.027 -11.996 11.310 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.365 -10.386 11.508 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.655 -10.799 13.909 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.312 -12.636 12.013 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.573 -13.382 13.434 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.699 -11.758 15.730 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.355 -12.886 15.529 1.00 0.00 H new ATOM 493 N ARG A 32 -11.985 -8.753 12.087 1.00 0.00 N ATOM 494 CA ARG A 32 -12.299 -7.743 13.091 1.00 0.00 C ATOM 495 C ARG A 32 -13.803 -7.669 13.335 1.00 0.00 C ATOM 496 O ARG A 32 -14.255 -7.598 14.477 1.00 0.00 O ATOM 497 CB ARG A 32 -11.775 -6.375 12.651 1.00 0.00 C ATOM 498 CG ARG A 32 -10.321 -6.132 13.022 1.00 0.00 C ATOM 499 CD ARG A 32 -10.047 -4.655 13.260 1.00 0.00 C ATOM 500 NE ARG A 32 -10.676 -4.172 14.487 1.00 0.00 N ATOM 501 CZ ARG A 32 -10.290 -3.075 15.127 1.00 0.00 C ATOM 502 NH1 ARG A 32 -9.283 -2.350 14.660 1.00 0.00 N ATOM 503 NH2 ARG A 32 -10.913 -2.700 16.238 1.00 0.00 N ATOM 0 H ARG A 32 -11.449 -8.405 11.292 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.810 -8.029 14.023 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.886 -6.283 11.571 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.391 -5.597 13.102 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.074 -6.698 13.920 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.675 -6.499 12.225 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.971 -4.490 13.315 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.415 -4.077 12.412 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.454 -4.707 14.873 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.802 -2.635 13.807 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.989 -1.508 15.154 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.688 -3.255 16.600 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.616 -1.857 16.729 1.00 0.00 H new ATOM 517 N GLY A 33 -14.576 -7.687 12.252 1.00 0.00 N ATOM 518 CA GLY A 33 -16.020 -7.620 12.369 1.00 0.00 C ATOM 519 C GLY A 33 -16.620 -6.514 11.526 1.00 0.00 C ATOM 520 O GLY A 33 -17.496 -5.778 11.984 1.00 0.00 O ATOM 0 H GLY A 33 -14.226 -7.747 11.296 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.450 -8.575 12.069 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.290 -7.463 13.413 1.00 0.00 H new ATOM 524 N LEU A 34 -16.149 -6.393 10.290 1.00 0.00 N ATOM 525 CA LEU A 34 -16.644 -5.365 9.379 1.00 0.00 C ATOM 526 C LEU A 34 -16.966 -5.959 8.012 1.00 0.00 C ATOM 527 O LEU A 34 -16.283 -6.859 7.522 1.00 0.00 O ATOM 528 CB LEU A 34 -15.610 -4.246 9.231 1.00 0.00 C ATOM 529 CG LEU A 34 -15.359 -3.398 10.478 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.124 -2.529 10.290 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.574 -2.539 10.794 1.00 0.00 C ATOM 0 H LEU A 34 -15.425 -6.993 9.895 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.560 -4.951 9.800 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.664 -4.691 8.921 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -15.931 -3.586 8.425 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.185 -4.067 11.321 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.959 -1.932 11.187 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.256 -3.164 10.113 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.271 -1.868 9.436 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.376 -1.943 11.685 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.781 -1.877 9.953 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.437 -3.181 10.971 1.00 0.00 H new ATOM 543 N PRO A 35 -18.030 -5.443 7.378 1.00 0.00 N ATOM 544 CA PRO A 35 -18.465 -5.905 6.057 1.00 0.00 C ATOM 545 C PRO A 35 -17.492 -5.507 4.953 1.00 0.00 C ATOM 546 O PRO A 35 -17.694 -4.506 4.266 1.00 0.00 O ATOM 547 CB PRO A 35 -19.812 -5.205 5.861 1.00 0.00 C ATOM 548 CG PRO A 35 -19.733 -3.987 6.717 1.00 0.00 C ATOM 549 CD PRO A 35 -18.889 -4.369 7.903 1.00 0.00 C ATOM 0 HA PRO A 35 -18.523 -6.992 6.005 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.974 -4.944 4.815 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.640 -5.847 6.162 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.287 -3.155 6.172 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.726 -3.666 7.032 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.301 -3.526 8.266 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.500 -4.715 8.737 1.00 0.00 H new ATOM 557 N VAL A 36 -16.435 -6.296 4.789 1.00 0.00 N ATOM 558 CA VAL A 36 -15.430 -6.026 3.767 1.00 0.00 C ATOM 559 C VAL A 36 -15.273 -7.213 2.824 1.00 0.00 C ATOM 560 O VAL A 36 -14.687 -8.233 3.185 1.00 0.00 O ATOM 561 CB VAL A 36 -14.063 -5.701 4.396 1.00 0.00 C ATOM 562 CG1 VAL A 36 -13.966 -4.218 4.725 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.834 -6.546 5.640 1.00 0.00 C ATOM 0 H VAL A 36 -16.252 -7.128 5.351 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.777 -5.160 3.203 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.284 -5.941 3.673 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -12.993 -4.007 5.169 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.083 -3.634 3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.753 -3.950 5.430 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.863 -6.303 6.071 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.617 -6.339 6.369 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.858 -7.602 5.372 1.00 0.00 H new ATOM 573 N ALA A 37 -15.801 -7.073 1.612 1.00 0.00 N ATOM 574 CA ALA A 37 -15.718 -8.132 0.614 1.00 0.00 C ATOM 575 C ALA A 37 -14.504 -7.940 -0.291 1.00 0.00 C ATOM 576 O ALA A 37 -13.826 -8.903 -0.648 1.00 0.00 O ATOM 577 CB ALA A 37 -16.993 -8.180 -0.213 1.00 0.00 C ATOM 0 H ALA A 37 -16.291 -6.236 1.298 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.602 -9.081 1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.916 -8.976 -0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.844 -8.374 0.441 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.134 -7.225 -0.719 1.00 0.00 H new ATOM 583 N ARG A 38 -14.239 -6.691 -0.659 1.00 0.00 N ATOM 584 CA ARG A 38 -13.109 -6.372 -1.523 1.00 0.00 C ATOM 585 C ARG A 38 -12.438 -5.074 -1.087 1.00 0.00 C ATOM 586 O ARG A 38 -12.909 -4.396 -0.172 1.00 0.00 O ATOM 587 CB ARG A 38 -13.570 -6.257 -2.977 1.00 0.00 C ATOM 588 CG ARG A 38 -14.669 -5.228 -3.189 1.00 0.00 C ATOM 589 CD ARG A 38 -14.949 -5.009 -4.667 1.00 0.00 C ATOM 590 NE ARG A 38 -16.339 -4.632 -4.910 1.00 0.00 N ATOM 591 CZ ARG A 38 -17.355 -5.484 -4.839 1.00 0.00 C ATOM 592 NH1 ARG A 38 -17.137 -6.756 -4.535 1.00 0.00 N ATOM 593 NH2 ARG A 38 -18.592 -5.066 -5.074 1.00 0.00 N ATOM 0 H ARG A 38 -14.792 -5.883 -0.372 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.382 -7.180 -1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.715 -5.996 -3.601 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.926 -7.231 -3.314 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.580 -5.559 -2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -14.378 -4.284 -2.729 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.290 -4.230 -5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -14.719 -5.920 -5.219 1.00 0.00 H new ATOM 0 HE ARG A 38 -16.540 -3.661 -5.147 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -16.187 -7.082 -4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -17.919 -7.409 -4.481 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -18.764 -4.089 -5.310 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -19.371 -5.722 -5.019 1.00 0.00 H new ATOM 607 N VAL A 39 -11.336 -4.732 -1.746 1.00 0.00 N ATOM 608 CA VAL A 39 -10.600 -3.514 -1.426 1.00 0.00 C ATOM 609 C VAL A 39 -11.527 -2.305 -1.391 1.00 0.00 C ATOM 610 O VAL A 39 -11.433 -1.464 -0.498 1.00 0.00 O ATOM 611 CB VAL A 39 -9.474 -3.255 -2.445 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.983 -1.819 -2.343 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.331 -4.236 -2.236 1.00 0.00 C ATOM 0 H VAL A 39 -10.933 -5.281 -2.505 1.00 0.00 H new ATOM 0 HA VAL A 39 -10.161 -3.659 -0.439 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.872 -3.407 -3.448 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.188 -1.654 -3.070 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.808 -1.137 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.600 -1.636 -1.339 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.544 -4.039 -2.964 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.931 -4.119 -1.229 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.697 -5.254 -2.365 1.00 0.00 H new ATOM 623 N ALA A 40 -12.424 -2.226 -2.368 1.00 0.00 N ATOM 624 CA ALA A 40 -13.371 -1.120 -2.448 1.00 0.00 C ATOM 625 C ALA A 40 -14.104 -0.929 -1.124 1.00 0.00 C ATOM 626 O ALA A 40 -14.348 0.199 -0.696 1.00 0.00 O ATOM 627 CB ALA A 40 -14.367 -1.358 -3.574 1.00 0.00 C ATOM 0 H ALA A 40 -12.515 -2.914 -3.115 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.811 -0.209 -2.659 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -15.068 -0.525 -3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.833 -1.438 -4.521 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.914 -2.282 -3.386 1.00 0.00 H new ATOM 633 N ASP A 41 -14.453 -2.038 -0.480 1.00 0.00 N ATOM 634 CA ASP A 41 -15.158 -1.992 0.795 1.00 0.00 C ATOM 635 C ASP A 41 -14.214 -1.585 1.923 1.00 0.00 C ATOM 636 O ASP A 41 -14.598 -0.849 2.832 1.00 0.00 O ATOM 637 CB ASP A 41 -15.785 -3.352 1.105 1.00 0.00 C ATOM 638 CG ASP A 41 -17.148 -3.520 0.461 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.198 -3.819 -0.751 1.00 0.00 O ATOM 640 OD2 ASP A 41 -18.164 -3.353 1.168 1.00 0.00 O ATOM 0 H ASP A 41 -14.259 -2.980 -0.821 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.948 -1.245 0.718 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -15.121 -4.143 0.756 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.879 -3.468 2.185 1.00 0.00 H new ATOM 645 N ALA A 42 -12.978 -2.070 1.858 1.00 0.00 N ATOM 646 CA ALA A 42 -11.980 -1.756 2.872 1.00 0.00 C ATOM 647 C ALA A 42 -11.329 -0.404 2.602 1.00 0.00 C ATOM 648 O ALA A 42 -10.641 0.147 3.462 1.00 0.00 O ATOM 649 CB ALA A 42 -10.925 -2.851 2.931 1.00 0.00 C ATOM 0 H ALA A 42 -12.644 -2.682 1.113 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.484 -1.700 3.837 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.186 -2.603 3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.399 -3.800 3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.433 -2.935 1.962 1.00 0.00 H new ATOM 655 N ILE A 43 -11.549 0.125 1.402 1.00 0.00 N ATOM 656 CA ILE A 43 -10.983 1.412 1.019 1.00 0.00 C ATOM 657 C ILE A 43 -11.207 2.456 2.108 1.00 0.00 C ATOM 658 O ILE A 43 -10.266 3.043 2.643 1.00 0.00 O ATOM 659 CB ILE A 43 -11.590 1.924 -0.300 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.758 1.442 -1.490 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.677 3.443 -0.288 1.00 0.00 C ATOM 662 CD1 ILE A 43 -11.178 2.054 -2.808 1.00 0.00 C ATOM 0 H ILE A 43 -12.115 -0.319 0.679 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.913 1.258 0.881 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.598 1.522 -0.399 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.709 1.676 -1.308 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.835 0.357 -1.561 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -12.108 3.790 -1.227 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.307 3.765 0.541 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.678 3.864 -0.170 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.545 1.667 -3.607 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -12.218 1.799 -3.013 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -11.074 3.138 -2.755 1.00 0.00 H new ATOM 674 N PRO A 44 -12.483 2.693 2.447 1.00 0.00 N ATOM 675 CA PRO A 44 -12.861 3.665 3.477 1.00 0.00 C ATOM 676 C PRO A 44 -12.472 3.207 4.878 1.00 0.00 C ATOM 677 O PRO A 44 -11.900 3.972 5.656 1.00 0.00 O ATOM 678 CB PRO A 44 -14.383 3.748 3.345 1.00 0.00 C ATOM 679 CG PRO A 44 -14.784 2.441 2.755 1.00 0.00 C ATOM 680 CD PRO A 44 -13.655 2.031 1.851 1.00 0.00 C ATOM 0 HA PRO A 44 -12.355 4.621 3.340 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.856 3.907 4.314 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.680 4.579 2.705 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.951 1.696 3.533 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.716 2.534 2.198 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.534 0.948 1.825 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.823 2.358 0.825 1.00 0.00 H new ATOM 688 N TYR A 45 -12.783 1.954 5.194 1.00 0.00 N ATOM 689 CA TYR A 45 -12.468 1.394 6.502 1.00 0.00 C ATOM 690 C TYR A 45 -10.965 1.427 6.760 1.00 0.00 C ATOM 691 O TYR A 45 -10.512 1.212 7.886 1.00 0.00 O ATOM 692 CB TYR A 45 -12.984 -0.042 6.603 1.00 0.00 C ATOM 693 CG TYR A 45 -14.464 -0.175 6.328 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.391 0.605 7.010 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.936 -1.079 5.384 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.744 0.485 6.762 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.289 -1.203 5.129 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.188 -0.419 5.821 1.00 0.00 C ATOM 699 OH TYR A 45 -18.536 -0.539 5.570 1.00 0.00 O ATOM 0 H TYR A 45 -13.253 1.307 4.561 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.962 2.003 7.259 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.435 -0.667 5.899 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.773 -0.426 7.601 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -15.047 1.317 7.746 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.234 -1.695 4.841 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.451 1.097 7.303 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.640 -1.910 4.392 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.681 -1.219 4.879 1.00 0.00 H new ATOM 709 N CYS A 46 -10.197 1.696 5.711 1.00 0.00 N ATOM 710 CA CYS A 46 -8.743 1.757 5.822 1.00 0.00 C ATOM 711 C CYS A 46 -8.248 3.196 5.709 1.00 0.00 C ATOM 712 O CYS A 46 -7.285 3.584 6.367 1.00 0.00 O ATOM 713 CB CYS A 46 -8.092 0.895 4.740 1.00 0.00 C ATOM 714 SG CYS A 46 -8.297 -0.883 4.991 1.00 0.00 S ATOM 0 H CYS A 46 -10.556 1.876 4.773 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.462 1.371 6.802 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.514 1.166 3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -7.027 1.125 4.699 1.00 0.00 H new ATOM 0 HG CYS A 46 -7.846 -1.523 3.953 1.00 0.00 H new ATOM 720 N SER A 47 -8.915 3.981 4.869 1.00 0.00 N ATOM 721 CA SER A 47 -8.541 5.375 4.665 1.00 0.00 C ATOM 722 C SER A 47 -8.054 6.003 5.968 1.00 0.00 C ATOM 723 O SER A 47 -7.154 6.843 5.967 1.00 0.00 O ATOM 724 CB SER A 47 -9.727 6.169 4.116 1.00 0.00 C ATOM 725 OG SER A 47 -10.680 6.430 5.132 1.00 0.00 O ATOM 0 H SER A 47 -9.717 3.675 4.319 1.00 0.00 H new ATOM 0 HA SER A 47 -7.727 5.404 3.941 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.374 7.110 3.693 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.198 5.612 3.306 1.00 0.00 H new ATOM 0 HG SER A 47 -11.148 5.600 5.362 1.00 0.00 H new ATOM 731 N SER A 48 -8.654 5.588 7.078 1.00 0.00 N ATOM 732 CA SER A 48 -8.286 6.111 8.388 1.00 0.00 C ATOM 733 C SER A 48 -6.931 5.565 8.830 1.00 0.00 C ATOM 734 O SER A 48 -6.029 6.323 9.185 1.00 0.00 O ATOM 735 CB SER A 48 -9.355 5.754 9.423 1.00 0.00 C ATOM 736 OG SER A 48 -10.531 6.520 9.226 1.00 0.00 O ATOM 0 H SER A 48 -9.398 4.890 7.097 1.00 0.00 H new ATOM 0 HA SER A 48 -8.214 7.196 8.311 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.593 4.692 9.354 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.967 5.929 10.426 1.00 0.00 H new ATOM 0 HG SER A 48 -11.199 6.272 9.899 1.00 0.00 H new ATOM 742 N ASP A 49 -6.798 4.243 8.805 1.00 0.00 N ATOM 743 CA ASP A 49 -5.554 3.593 9.201 1.00 0.00 C ATOM 744 C ASP A 49 -4.396 4.053 8.323 1.00 0.00 C ATOM 745 O ASP A 49 -3.327 4.404 8.821 1.00 0.00 O ATOM 746 CB ASP A 49 -5.699 2.073 9.120 1.00 0.00 C ATOM 747 CG ASP A 49 -4.782 1.350 10.087 1.00 0.00 C ATOM 748 OD1 ASP A 49 -3.594 1.163 9.750 1.00 0.00 O ATOM 749 OD2 ASP A 49 -5.252 0.973 11.181 1.00 0.00 O ATOM 0 H ASP A 49 -7.536 3.601 8.515 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.339 3.875 10.232 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.733 1.798 9.330 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.482 1.744 8.104 1.00 0.00 H new ATOM 754 N TRP A 50 -4.616 4.048 7.012 1.00 0.00 N ATOM 755 CA TRP A 50 -3.589 4.464 6.064 1.00 0.00 C ATOM 756 C TRP A 50 -3.044 5.841 6.421 1.00 0.00 C ATOM 757 O TRP A 50 -1.847 6.097 6.294 1.00 0.00 O ATOM 758 CB TRP A 50 -4.156 4.478 4.643 1.00 0.00 C ATOM 759 CG TRP A 50 -3.212 5.056 3.632 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.311 6.273 3.019 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.026 4.441 3.118 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.258 6.451 2.154 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.455 5.342 2.197 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.390 3.219 3.346 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.280 5.056 1.506 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.224 2.935 2.660 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.321 3.851 1.749 1.00 0.00 C ATOM 0 H TRP A 50 -5.495 3.761 6.583 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.770 3.747 6.115 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.410 3.459 4.351 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.082 5.053 4.635 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.101 6.990 3.189 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.100 7.275 1.574 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.802 2.508 4.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.142 5.760 0.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.275 1.992 2.828 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.234 3.600 1.229 1.00 0.00 H new ATOM 778 N ALA A 51 -3.929 6.726 6.869 1.00 0.00 N ATOM 779 CA ALA A 51 -3.533 8.077 7.247 1.00 0.00 C ATOM 780 C ALA A 51 -2.617 8.060 8.466 1.00 0.00 C ATOM 781 O ALA A 51 -1.902 9.028 8.731 1.00 0.00 O ATOM 782 CB ALA A 51 -4.764 8.929 7.521 1.00 0.00 C ATOM 0 H ALA A 51 -4.924 6.532 6.979 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.979 8.513 6.416 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.455 9.936 7.802 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.381 8.976 6.624 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.340 8.486 8.334 1.00 0.00 H new ATOM 788 N LEU A 52 -2.644 6.957 9.205 1.00 0.00 N ATOM 789 CA LEU A 52 -1.816 6.814 10.398 1.00 0.00 C ATOM 790 C LEU A 52 -0.388 6.427 10.025 1.00 0.00 C ATOM 791 O LEU A 52 0.563 6.770 10.730 1.00 0.00 O ATOM 792 CB LEU A 52 -2.413 5.765 11.335 1.00 0.00 C ATOM 793 CG LEU A 52 -3.849 6.016 11.797 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.441 4.756 12.410 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.895 7.167 12.792 1.00 0.00 C ATOM 0 H LEU A 52 -3.230 6.148 9.000 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.791 7.776 10.910 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.378 4.798 10.834 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.777 5.691 12.217 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.448 6.288 10.928 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.463 4.954 12.733 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.443 3.957 11.669 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.842 4.453 13.268 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.924 7.332 13.110 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.282 6.923 13.659 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.512 8.072 12.320 1.00 0.00 H new ATOM 807 N LEU A 53 -0.244 5.714 8.914 1.00 0.00 N ATOM 808 CA LEU A 53 1.068 5.281 8.446 1.00 0.00 C ATOM 809 C LEU A 53 2.022 6.466 8.333 1.00 0.00 C ATOM 810 O LEU A 53 1.593 7.614 8.217 1.00 0.00 O ATOM 811 CB LEU A 53 0.943 4.580 7.093 1.00 0.00 C ATOM 812 CG LEU A 53 0.638 3.083 7.137 1.00 0.00 C ATOM 813 CD1 LEU A 53 -0.051 2.640 5.857 1.00 0.00 C ATOM 814 CD2 LEU A 53 1.915 2.286 7.362 1.00 0.00 C ATOM 0 H LEU A 53 -1.020 5.423 8.320 1.00 0.00 H new ATOM 0 HA LEU A 53 1.474 4.579 9.174 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.157 5.074 6.522 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.874 4.725 6.544 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.037 2.893 7.971 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.260 1.571 5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.986 3.187 5.739 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.598 2.843 5.005 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.680 1.222 7.391 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.614 2.481 6.549 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.367 2.583 8.308 1.00 0.00 H new ATOM 826 N ARG A 54 3.320 6.179 8.363 1.00 0.00 N ATOM 827 CA ARG A 54 4.335 7.220 8.263 1.00 0.00 C ATOM 828 C ARG A 54 4.854 7.337 6.832 1.00 0.00 C ATOM 829 O ARG A 54 4.780 6.385 6.056 1.00 0.00 O ATOM 830 CB ARG A 54 5.496 6.924 9.215 1.00 0.00 C ATOM 831 CG ARG A 54 5.058 6.668 10.647 1.00 0.00 C ATOM 832 CD ARG A 54 6.129 7.089 11.641 1.00 0.00 C ATOM 833 NE ARG A 54 6.455 8.508 11.525 1.00 0.00 N ATOM 834 CZ ARG A 54 5.753 9.474 12.108 1.00 0.00 C ATOM 835 NH1 ARG A 54 4.691 9.174 12.842 1.00 0.00 N ATOM 836 NH2 ARG A 54 6.112 10.742 11.955 1.00 0.00 N ATOM 0 H ARG A 54 3.693 5.234 8.456 1.00 0.00 H new ATOM 0 HA ARG A 54 3.876 8.168 8.544 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.042 6.054 8.850 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.190 7.764 9.201 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.137 7.214 10.850 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.836 5.609 10.777 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.787 6.877 12.654 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.029 6.496 11.478 1.00 0.00 H new ATOM 0 HE ARG A 54 7.266 8.772 10.966 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.411 8.200 12.960 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.153 9.917 13.289 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.928 10.976 11.389 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.572 11.482 12.403 1.00 0.00 H new ATOM 850 N GLU A 55 5.378 8.511 6.492 1.00 0.00 N ATOM 851 CA GLU A 55 5.907 8.752 5.155 1.00 0.00 C ATOM 852 C GLU A 55 6.774 7.583 4.694 1.00 0.00 C ATOM 853 O GLU A 55 6.673 7.135 3.552 1.00 0.00 O ATOM 854 CB GLU A 55 6.722 10.045 5.131 1.00 0.00 C ATOM 855 CG GLU A 55 5.873 11.302 5.215 1.00 0.00 C ATOM 856 CD GLU A 55 5.441 11.807 3.851 1.00 0.00 C ATOM 857 OE1 GLU A 55 4.729 11.063 3.142 1.00 0.00 O ATOM 858 OE2 GLU A 55 5.816 12.942 3.492 1.00 0.00 O ATOM 0 H GLU A 55 5.447 9.309 7.124 1.00 0.00 H new ATOM 0 HA GLU A 55 5.064 8.849 4.471 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.426 10.036 5.963 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.312 10.076 4.215 1.00 0.00 H new ATOM 0 HG2 GLU A 55 4.989 11.099 5.820 1.00 0.00 H new ATOM 0 HG3 GLU A 55 6.436 12.083 5.726 1.00 0.00 H new ATOM 865 N GLU A 56 7.625 7.094 5.591 1.00 0.00 N ATOM 866 CA GLU A 56 8.509 5.978 5.276 1.00 0.00 C ATOM 867 C GLU A 56 7.709 4.761 4.822 1.00 0.00 C ATOM 868 O GLU A 56 8.019 4.148 3.801 1.00 0.00 O ATOM 869 CB GLU A 56 9.363 5.617 6.494 1.00 0.00 C ATOM 870 CG GLU A 56 8.556 5.412 7.764 1.00 0.00 C ATOM 871 CD GLU A 56 9.432 5.231 8.988 1.00 0.00 C ATOM 872 OE1 GLU A 56 10.562 4.721 8.840 1.00 0.00 O ATOM 873 OE2 GLU A 56 8.987 5.601 10.096 1.00 0.00 O ATOM 0 H GLU A 56 7.721 7.453 6.541 1.00 0.00 H new ATOM 0 HA GLU A 56 9.163 6.284 4.460 1.00 0.00 H new ATOM 0 HB2 GLU A 56 9.922 4.707 6.278 1.00 0.00 H new ATOM 0 HB3 GLU A 56 10.094 6.408 6.662 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.899 6.269 7.915 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.917 4.537 7.647 1.00 0.00 H new ATOM 880 N GLU A 57 6.679 4.417 5.589 1.00 0.00 N ATOM 881 CA GLU A 57 5.836 3.272 5.267 1.00 0.00 C ATOM 882 C GLU A 57 5.197 3.437 3.891 1.00 0.00 C ATOM 883 O GLU A 57 5.315 2.566 3.030 1.00 0.00 O ATOM 884 CB GLU A 57 4.748 3.096 6.329 1.00 0.00 C ATOM 885 CG GLU A 57 5.289 3.011 7.746 1.00 0.00 C ATOM 886 CD GLU A 57 6.547 2.170 7.841 1.00 0.00 C ATOM 887 OE1 GLU A 57 6.633 1.151 7.126 1.00 0.00 O ATOM 888 OE2 GLU A 57 7.445 2.532 8.630 1.00 0.00 O ATOM 0 H GLU A 57 6.409 4.915 6.437 1.00 0.00 H new ATOM 0 HA GLU A 57 6.466 2.383 5.252 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.051 3.931 6.265 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.182 2.191 6.110 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.500 4.016 8.111 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.524 2.589 8.398 1.00 0.00 H new ATOM 895 N LYS A 58 4.519 4.563 3.692 1.00 0.00 N ATOM 896 CA LYS A 58 3.861 4.845 2.422 1.00 0.00 C ATOM 897 C LYS A 58 4.841 4.710 1.260 1.00 0.00 C ATOM 898 O LYS A 58 4.529 4.095 0.241 1.00 0.00 O ATOM 899 CB LYS A 58 3.261 6.252 2.436 1.00 0.00 C ATOM 900 CG LYS A 58 2.383 6.526 3.644 1.00 0.00 C ATOM 901 CD LYS A 58 1.531 7.769 3.444 1.00 0.00 C ATOM 902 CE LYS A 58 0.514 7.934 4.564 1.00 0.00 C ATOM 903 NZ LYS A 58 1.062 8.728 5.697 1.00 0.00 N ATOM 0 H LYS A 58 4.411 5.295 4.394 1.00 0.00 H new ATOM 0 HA LYS A 58 3.061 4.117 2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.069 6.983 2.411 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.673 6.396 1.530 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.738 5.667 3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.008 6.651 4.528 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.173 8.649 3.402 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.013 7.706 2.487 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.378 8.424 4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.207 6.952 4.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.191 8.110 6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.979 9.136 5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.400 9.493 5.937 1.00 0.00 H new ATOM 917 N GLU A 59 6.027 5.290 1.421 1.00 0.00 N ATOM 918 CA GLU A 59 7.051 5.232 0.385 1.00 0.00 C ATOM 919 C GLU A 59 7.425 3.788 0.068 1.00 0.00 C ATOM 920 O GLU A 59 7.603 3.421 -1.093 1.00 0.00 O ATOM 921 CB GLU A 59 8.294 6.008 0.824 1.00 0.00 C ATOM 922 CG GLU A 59 9.192 6.422 -0.331 1.00 0.00 C ATOM 923 CD GLU A 59 10.242 7.437 0.081 1.00 0.00 C ATOM 924 OE1 GLU A 59 11.005 7.151 1.027 1.00 0.00 O ATOM 925 OE2 GLU A 59 10.299 8.517 -0.544 1.00 0.00 O ATOM 0 H GLU A 59 6.301 5.804 2.258 1.00 0.00 H new ATOM 0 HA GLU A 59 6.645 5.689 -0.517 1.00 0.00 H new ATOM 0 HB2 GLU A 59 7.982 6.899 1.369 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.869 5.395 1.518 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.685 5.539 -0.737 1.00 0.00 H new ATOM 0 HG3 GLU A 59 8.580 6.841 -1.130 1.00 0.00 H new ATOM 932 N LYS A 60 7.543 2.971 1.110 1.00 0.00 N ATOM 933 CA LYS A 60 7.895 1.566 0.945 1.00 0.00 C ATOM 934 C LYS A 60 6.839 0.832 0.125 1.00 0.00 C ATOM 935 O LYS A 60 7.161 0.121 -0.827 1.00 0.00 O ATOM 936 CB LYS A 60 8.052 0.895 2.312 1.00 0.00 C ATOM 937 CG LYS A 60 7.985 -0.622 2.256 1.00 0.00 C ATOM 938 CD LYS A 60 7.881 -1.227 3.647 1.00 0.00 C ATOM 939 CE LYS A 60 8.184 -2.717 3.629 1.00 0.00 C ATOM 940 NZ LYS A 60 9.649 -2.986 3.644 1.00 0.00 N ATOM 0 H LYS A 60 7.400 3.259 2.078 1.00 0.00 H new ATOM 0 HA LYS A 60 8.844 1.516 0.410 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.007 1.192 2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.271 1.261 2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 60 7.125 -0.927 1.660 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.873 -1.008 1.756 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.575 -0.721 4.318 1.00 0.00 H new ATOM 0 HD3 LYS A 60 6.879 -1.063 4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.719 -3.193 4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.741 -3.167 2.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 9.814 -4.013 3.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.090 -2.554 2.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.068 -2.579 4.505 1.00 0.00 H new ATOM 954 N TYR A 61 5.577 1.011 0.500 1.00 0.00 N ATOM 955 CA TYR A 61 4.473 0.366 -0.201 1.00 0.00 C ATOM 956 C TYR A 61 4.438 0.787 -1.666 1.00 0.00 C ATOM 957 O TYR A 61 4.124 -0.014 -2.547 1.00 0.00 O ATOM 958 CB TYR A 61 3.143 0.710 0.472 1.00 0.00 C ATOM 959 CG TYR A 61 2.783 -0.216 1.611 1.00 0.00 C ATOM 960 CD1 TYR A 61 2.092 -1.399 1.378 1.00 0.00 C ATOM 961 CD2 TYR A 61 3.134 0.090 2.920 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.760 -2.249 2.416 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.808 -0.754 3.964 1.00 0.00 C ATOM 964 CZ TYR A 61 2.120 -1.922 3.706 1.00 0.00 C ATOM 965 OH TYR A 61 1.792 -2.767 4.742 1.00 0.00 O ATOM 0 H TYR A 61 5.293 1.597 1.285 1.00 0.00 H new ATOM 0 HA TYR A 61 4.628 -0.712 -0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.189 1.732 0.847 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.349 0.680 -0.274 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.810 -1.659 0.368 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.671 1.004 3.125 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.222 -3.164 2.218 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.090 -0.501 4.976 1.00 0.00 H new ATOM 0 HH TYR A 61 2.119 -2.392 5.586 1.00 0.00 H new ATOM 975 N ALA A 62 4.763 2.049 -1.921 1.00 0.00 N ATOM 976 CA ALA A 62 4.772 2.578 -3.279 1.00 0.00 C ATOM 977 C ALA A 62 5.918 1.984 -4.092 1.00 0.00 C ATOM 978 O ALA A 62 5.769 1.707 -5.282 1.00 0.00 O ATOM 979 CB ALA A 62 4.872 4.096 -3.256 1.00 0.00 C ATOM 0 H ALA A 62 5.024 2.726 -1.204 1.00 0.00 H new ATOM 0 HA ALA A 62 3.835 2.294 -3.758 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.878 4.476 -4.278 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.017 4.509 -2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.793 4.392 -2.754 1.00 0.00 H new ATOM 985 N GLU A 63 7.061 1.791 -3.442 1.00 0.00 N ATOM 986 CA GLU A 63 8.233 1.231 -4.105 1.00 0.00 C ATOM 987 C GLU A 63 7.982 -0.216 -4.520 1.00 0.00 C ATOM 988 O GLU A 63 8.130 -0.572 -5.688 1.00 0.00 O ATOM 989 CB GLU A 63 9.453 1.306 -3.185 1.00 0.00 C ATOM 990 CG GLU A 63 10.224 2.611 -3.303 1.00 0.00 C ATOM 991 CD GLU A 63 11.103 2.659 -4.537 1.00 0.00 C ATOM 992 OE1 GLU A 63 10.697 2.097 -5.577 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.196 3.257 -4.464 1.00 0.00 O ATOM 0 H GLU A 63 7.201 2.014 -2.457 1.00 0.00 H new ATOM 0 HA GLU A 63 8.428 1.820 -5.001 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.128 1.178 -2.153 1.00 0.00 H new ATOM 0 HB3 GLU A 63 10.122 0.476 -3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 63 9.521 3.443 -3.330 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.842 2.745 -2.415 1.00 0.00 H new ATOM 1000 N MET A 64 7.605 -1.045 -3.553 1.00 0.00 N ATOM 1001 CA MET A 64 7.334 -2.453 -3.818 1.00 0.00 C ATOM 1002 C MET A 64 6.200 -2.610 -4.826 1.00 0.00 C ATOM 1003 O MET A 64 6.205 -3.530 -5.642 1.00 0.00 O ATOM 1004 CB MET A 64 6.980 -3.179 -2.519 1.00 0.00 C ATOM 1005 CG MET A 64 5.677 -2.707 -1.894 1.00 0.00 C ATOM 1006 SD MET A 64 5.548 -3.137 -0.147 1.00 0.00 S ATOM 1007 CE MET A 64 5.213 -4.892 -0.254 1.00 0.00 C ATOM 0 H MET A 64 7.480 -0.767 -2.580 1.00 0.00 H new ATOM 0 HA MET A 64 8.235 -2.896 -4.241 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.912 -4.249 -2.717 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.789 -3.039 -1.802 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.596 -1.626 -2.005 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.839 -3.146 -2.435 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.107 -5.304 0.750 1.00 0.00 H new ATOM 0 HE2 MET A 64 4.290 -5.053 -0.812 1.00 0.00 H new ATOM 0 HE3 MET A 64 6.037 -5.389 -0.765 1.00 0.00 H new ATOM 1017 N ALA A 65 5.229 -1.704 -4.762 1.00 0.00 N ATOM 1018 CA ALA A 65 4.090 -1.740 -5.671 1.00 0.00 C ATOM 1019 C ALA A 65 4.526 -1.480 -7.109 1.00 0.00 C ATOM 1020 O ALA A 65 4.236 -2.269 -8.008 1.00 0.00 O ATOM 1021 CB ALA A 65 3.041 -0.725 -5.243 1.00 0.00 C ATOM 0 H ALA A 65 5.209 -0.937 -4.090 1.00 0.00 H new ATOM 0 HA ALA A 65 3.653 -2.738 -5.627 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.196 -0.763 -5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.699 -0.958 -4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.475 0.275 -5.256 1.00 0.00 H new ATOM 1027 N ARG A 66 5.224 -0.368 -7.318 1.00 0.00 N ATOM 1028 CA ARG A 66 5.698 -0.002 -8.647 1.00 0.00 C ATOM 1029 C ARG A 66 6.577 -1.103 -9.233 1.00 0.00 C ATOM 1030 O ARG A 66 6.300 -1.623 -10.314 1.00 0.00 O ATOM 1031 CB ARG A 66 6.478 1.312 -8.591 1.00 0.00 C ATOM 1032 CG ARG A 66 5.604 2.528 -8.330 1.00 0.00 C ATOM 1033 CD ARG A 66 6.416 3.813 -8.360 1.00 0.00 C ATOM 1034 NE ARG A 66 7.384 3.875 -7.268 1.00 0.00 N ATOM 1035 CZ ARG A 66 8.257 4.865 -7.115 1.00 0.00 C ATOM 1036 NH1 ARG A 66 8.282 5.871 -7.979 1.00 0.00 N ATOM 1037 NH2 ARG A 66 9.107 4.850 -6.096 1.00 0.00 N ATOM 0 H ARG A 66 5.474 0.295 -6.584 1.00 0.00 H new ATOM 0 HA ARG A 66 4.829 0.127 -9.292 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.233 1.243 -7.808 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.007 1.451 -9.534 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.814 2.578 -9.080 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.117 2.426 -7.360 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.939 3.889 -9.313 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.743 4.668 -8.297 1.00 0.00 H new ATOM 0 HE ARG A 66 7.390 3.117 -6.586 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.630 5.886 -8.763 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.953 6.630 -7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.091 4.078 -5.429 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.777 5.610 -5.979 1.00 0.00 H new ATOM 1051 N GLU A 67 7.637 -1.453 -8.511 1.00 0.00 N ATOM 1052 CA GLU A 67 8.557 -2.491 -8.960 1.00 0.00 C ATOM 1053 C GLU A 67 7.806 -3.779 -9.288 1.00 0.00 C ATOM 1054 O GLU A 67 8.174 -4.506 -10.211 1.00 0.00 O ATOM 1055 CB GLU A 67 9.616 -2.764 -7.890 1.00 0.00 C ATOM 1056 CG GLU A 67 9.052 -3.375 -6.618 1.00 0.00 C ATOM 1057 CD GLU A 67 10.109 -3.576 -5.549 1.00 0.00 C ATOM 1058 OE1 GLU A 67 10.629 -2.567 -5.030 1.00 0.00 O ATOM 1059 OE2 GLU A 67 10.417 -4.745 -5.233 1.00 0.00 O ATOM 0 H GLU A 67 7.880 -1.033 -7.614 1.00 0.00 H new ATOM 0 HA GLU A 67 9.049 -2.137 -9.866 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.371 -3.434 -8.301 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.119 -1.830 -7.642 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.264 -2.730 -6.228 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.592 -4.335 -6.853 1.00 0.00 H new ATOM 1066 N TRP A 68 6.755 -4.053 -8.526 1.00 0.00 N ATOM 1067 CA TRP A 68 5.952 -5.254 -8.734 1.00 0.00 C ATOM 1068 C TRP A 68 5.247 -5.209 -10.085 1.00 0.00 C ATOM 1069 O TRP A 68 5.333 -6.151 -10.872 1.00 0.00 O ATOM 1070 CB TRP A 68 4.924 -5.406 -7.612 1.00 0.00 C ATOM 1071 CG TRP A 68 3.971 -6.543 -7.829 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.227 -7.872 -7.648 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.613 -6.450 -8.271 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.109 -8.611 -7.950 1.00 0.00 N ATOM 1075 CE2 TRP A 68 2.105 -7.763 -8.334 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.776 -5.386 -8.617 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.799 -8.036 -8.729 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.479 -5.659 -9.010 1.00 0.00 C ATOM 1079 CH2 TRP A 68 0.001 -6.976 -9.063 1.00 0.00 C ATOM 0 H TRP A 68 6.438 -3.461 -7.758 1.00 0.00 H new ATOM 0 HA TRP A 68 6.620 -6.115 -8.723 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.447 -5.555 -6.667 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.358 -4.479 -7.520 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.170 -8.282 -7.316 1.00 0.00 H new ATOM 0 HE1 TRP A 68 3.038 -9.627 -7.897 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.136 -4.368 -8.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.428 -9.049 -8.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.177 -4.845 -9.281 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.017 -7.157 -9.374 1.00 0.00 H new ATOM 1090 N ARG A 69 4.548 -4.108 -10.347 1.00 0.00 N ATOM 1091 CA ARG A 69 3.827 -3.941 -11.602 1.00 0.00 C ATOM 1092 C ARG A 69 4.776 -4.041 -12.792 1.00 0.00 C ATOM 1093 O ARG A 69 4.433 -4.611 -13.827 1.00 0.00 O ATOM 1094 CB ARG A 69 3.103 -2.593 -11.624 1.00 0.00 C ATOM 1095 CG ARG A 69 1.691 -2.650 -11.063 1.00 0.00 C ATOM 1096 CD ARG A 69 0.684 -3.047 -12.130 1.00 0.00 C ATOM 1097 NE ARG A 69 -0.632 -2.464 -11.883 1.00 0.00 N ATOM 1098 CZ ARG A 69 -1.567 -2.338 -12.818 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -1.332 -2.751 -14.055 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -2.741 -1.797 -12.516 1.00 0.00 N ATOM 0 H ARG A 69 4.467 -3.319 -9.706 1.00 0.00 H new ATOM 0 HA ARG A 69 3.091 -4.742 -11.678 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.683 -1.869 -11.052 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.062 -2.229 -12.651 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.653 -3.365 -10.241 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.422 -1.677 -10.651 1.00 0.00 H new ATOM 0 HD2 ARG A 69 1.045 -2.726 -13.107 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.599 -4.133 -12.163 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.845 -2.136 -10.941 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.431 -3.167 -14.291 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -2.052 -2.653 -14.771 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -2.926 -1.478 -11.565 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -3.458 -1.701 -13.235 1.00 0.00 H new ATOM 1114 N ALA A 70 5.971 -3.482 -12.638 1.00 0.00 N ATOM 1115 CA ALA A 70 6.971 -3.508 -13.698 1.00 0.00 C ATOM 1116 C ALA A 70 7.450 -4.931 -13.965 1.00 0.00 C ATOM 1117 O ALA A 70 7.471 -5.386 -15.108 1.00 0.00 O ATOM 1118 CB ALA A 70 8.146 -2.612 -13.339 1.00 0.00 C ATOM 0 H ALA A 70 6.271 -3.005 -11.788 1.00 0.00 H new ATOM 0 HA ALA A 70 6.508 -3.131 -14.610 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.884 -2.642 -14.140 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.796 -1.588 -13.206 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.601 -2.963 -12.413 1.00 0.00 H new ATOM 1124 N ALA A 71 7.835 -5.630 -12.902 1.00 0.00 N ATOM 1125 CA ALA A 71 8.313 -7.002 -13.021 1.00 0.00 C ATOM 1126 C ALA A 71 7.198 -7.933 -13.485 1.00 0.00 C ATOM 1127 O ALA A 71 7.438 -8.873 -14.243 1.00 0.00 O ATOM 1128 CB ALA A 71 8.885 -7.480 -11.694 1.00 0.00 C ATOM 0 H ALA A 71 7.825 -5.268 -11.948 1.00 0.00 H new ATOM 0 HA ALA A 71 9.103 -7.021 -13.772 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.238 -8.506 -11.798 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.717 -6.838 -11.404 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.111 -7.439 -10.928 1.00 0.00 H new ATOM 1134 N GLN A 72 5.980 -7.667 -13.023 1.00 0.00 N ATOM 1135 CA GLN A 72 4.829 -8.483 -13.391 1.00 0.00 C ATOM 1136 C GLN A 72 4.423 -8.230 -14.840 1.00 0.00 C ATOM 1137 O GLN A 72 3.841 -9.097 -15.492 1.00 0.00 O ATOM 1138 CB GLN A 72 3.652 -8.189 -12.460 1.00 0.00 C ATOM 1139 CG GLN A 72 3.831 -8.747 -11.058 1.00 0.00 C ATOM 1140 CD GLN A 72 4.105 -10.238 -11.053 1.00 0.00 C ATOM 1141 OE1 GLN A 72 3.736 -10.952 -11.987 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.755 -10.719 -10.000 1.00 0.00 N ATOM 0 H GLN A 72 5.765 -6.893 -12.394 1.00 0.00 H new ATOM 0 HA GLN A 72 5.110 -9.531 -13.290 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.510 -7.110 -12.397 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.743 -8.605 -12.894 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.655 -8.229 -10.567 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.934 -8.545 -10.473 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.043 -10.092 -9.248 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.967 -11.715 -9.943 1.00 0.00 H new