USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 165 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 28 ASN : amide:sc= -0.934 K(o=-1.4,f=-2.6) USER MOD Set 1.2: A 42 ASN : amide:sc= -0.45 K(o=-1.4,f=-2.8) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.026 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.0089) USER MOD Single : A 32 ASN : amide:sc= 0.292 K(o=0.29,f=-10!) USER MOD Single : A 35 THR OG1 : rot 93:sc= 0.372 USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.0005) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N TRP A 18 4.706 -1.105 -2.077 1.00 0.00 N ATOM 250 CA TRP A 18 3.301 -1.488 -2.283 1.00 0.00 C ATOM 251 C TRP A 18 2.667 -2.433 -1.224 1.00 0.00 C ATOM 252 O TRP A 18 1.525 -2.882 -1.374 1.00 0.00 O ATOM 253 CB TRP A 18 3.157 -2.110 -3.685 1.00 0.00 C ATOM 254 CG TRP A 18 3.926 -3.364 -3.930 1.00 0.00 C ATOM 255 CD1 TRP A 18 5.271 -3.446 -4.026 1.00 0.00 C ATOM 256 CD2 TRP A 18 3.433 -4.720 -4.132 1.00 0.00 C ATOM 257 NE1 TRP A 18 5.625 -4.716 -4.459 1.00 0.00 N ATOM 258 CE2 TRP A 18 4.530 -5.551 -4.504 1.00 0.00 C ATOM 259 CE3 TRP A 18 2.175 -5.338 -3.971 1.00 0.00 C ATOM 260 CZ2 TRP A 18 4.374 -6.917 -4.791 1.00 0.00 C ATOM 261 CZ3 TRP A 18 2.010 -6.713 -4.247 1.00 0.00 C ATOM 262 CH2 TRP A 18 3.100 -7.492 -4.673 1.00 0.00 C ATOM 0 HA TRP A 18 2.740 -0.560 -2.173 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.101 -2.315 -3.862 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.466 -1.369 -4.422 1.00 0.00 H new ATOM 0 HD1 TRP A 18 5.963 -2.648 -3.801 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.573 -4.995 -4.711 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.331 -4.755 -3.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.220 -7.514 -5.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.038 -7.170 -4.130 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.956 -8.536 -4.910 1.00 0.00 H new ATOM 273 N GLY A 19 3.357 -2.718 -0.114 1.00 0.00 N ATOM 274 CA GLY A 19 2.797 -3.522 0.982 1.00 0.00 C ATOM 275 C GLY A 19 1.718 -2.719 1.716 1.00 0.00 C ATOM 276 O GLY A 19 0.634 -3.229 2.017 1.00 0.00 O ATOM 0 H GLY A 19 4.312 -2.401 0.051 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.371 -4.445 0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.587 -3.807 1.677 1.00 0.00 H new ATOM 280 N THR A 20 1.968 -1.419 1.914 1.00 0.00 N ATOM 281 CA THR A 20 0.984 -0.420 2.350 1.00 0.00 C ATOM 282 C THR A 20 -0.110 -0.166 1.307 1.00 0.00 C ATOM 283 O THR A 20 -1.253 0.060 1.689 1.00 0.00 O ATOM 284 CB THR A 20 1.652 0.923 2.655 1.00 0.00 C ATOM 285 OG1 THR A 20 2.614 1.217 1.670 1.00 0.00 O ATOM 286 CG2 THR A 20 2.370 0.885 3.999 1.00 0.00 C ATOM 0 H THR A 20 2.895 -1.019 1.770 1.00 0.00 H new ATOM 0 HA THR A 20 0.531 -0.839 3.248 1.00 0.00 H new ATOM 0 HB THR A 20 0.868 1.680 2.674 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.036 2.078 1.871 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.836 1.852 4.190 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.652 0.665 4.789 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.137 0.111 3.980 1.00 0.00 H new ATOM 294 N ALA A 21 0.187 -0.273 -0.001 1.00 0.00 N ATOM 295 CA ALA A 21 -0.797 -0.207 -1.104 1.00 0.00 C ATOM 296 C ALA A 21 -1.844 -1.339 -0.973 1.00 0.00 C ATOM 297 O ALA A 21 -3.050 -1.068 -0.983 1.00 0.00 O ATOM 298 CB ALA A 21 -0.047 -0.222 -2.456 1.00 0.00 C ATOM 0 H ALA A 21 1.142 -0.411 -0.332 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.359 0.725 -1.051 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.768 -0.174 -3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.622 0.637 -2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.534 -1.140 -2.539 1.00 0.00 H new ATOM 304 N ILE A 22 -1.400 -2.598 -0.814 1.00 0.00 N ATOM 305 CA ILE A 22 -2.277 -3.743 -0.528 1.00 0.00 C ATOM 306 C ILE A 22 -3.013 -3.576 0.824 1.00 0.00 C ATOM 307 O ILE A 22 -4.206 -3.867 0.909 1.00 0.00 O ATOM 308 CB ILE A 22 -1.445 -5.043 -0.555 1.00 0.00 C ATOM 309 CG1 ILE A 22 -0.834 -5.289 -1.941 1.00 0.00 C ATOM 310 CG2 ILE A 22 -2.241 -6.276 -0.079 1.00 0.00 C ATOM 311 CD1 ILE A 22 -1.805 -5.768 -3.030 1.00 0.00 C ATOM 0 H ILE A 22 -0.414 -2.850 -0.881 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.046 -3.795 -1.299 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.634 -4.898 0.158 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.367 -4.364 -2.280 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.040 -6.028 -1.840 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.603 -7.159 -0.120 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.577 -6.119 0.946 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.106 -6.423 -0.726 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.263 -5.908 -3.965 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.255 -6.713 -2.726 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.588 -5.023 -3.173 1.00 0.00 H new ATOM 323 N GLY A 23 -2.338 -3.048 1.858 1.00 0.00 N ATOM 324 CA GLY A 23 -2.944 -2.743 3.158 1.00 0.00 C ATOM 325 C GLY A 23 -4.126 -1.769 3.063 1.00 0.00 C ATOM 326 O GLY A 23 -5.192 -2.031 3.614 1.00 0.00 O ATOM 0 H GLY A 23 -1.345 -2.819 1.811 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.283 -3.670 3.620 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.184 -2.319 3.815 1.00 0.00 H new ATOM 330 N CYS A 24 -3.928 -0.677 2.306 1.00 0.00 N ATOM 331 CA CYS A 24 -4.936 0.284 1.889 1.00 0.00 C ATOM 332 C CYS A 24 -6.089 -0.411 1.149 1.00 0.00 C ATOM 333 O CYS A 24 -7.153 -0.605 1.745 1.00 0.00 O ATOM 334 CB CYS A 24 -4.245 1.395 1.072 1.00 0.00 C ATOM 335 SG CYS A 24 -5.349 2.478 0.125 1.00 0.00 S ATOM 0 H CYS A 24 -3.002 -0.437 1.953 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.403 0.754 2.755 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.659 2.011 1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.543 0.929 0.381 1.00 0.00 H new ATOM 340 N ILE A 25 -5.870 -0.837 -0.099 1.00 0.00 N ATOM 341 CA ILE A 25 -6.870 -1.515 -0.953 1.00 0.00 C ATOM 342 C ILE A 25 -7.614 -2.639 -0.213 1.00 0.00 C ATOM 343 O ILE A 25 -8.819 -2.765 -0.426 1.00 0.00 O ATOM 344 CB ILE A 25 -6.219 -1.993 -2.285 1.00 0.00 C ATOM 345 CG1 ILE A 25 -6.234 -0.898 -3.380 1.00 0.00 C ATOM 346 CG2 ILE A 25 -6.932 -3.209 -2.913 1.00 0.00 C ATOM 347 CD1 ILE A 25 -5.351 0.320 -3.091 1.00 0.00 C ATOM 0 H ILE A 25 -4.969 -0.720 -0.563 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.638 -0.785 -1.209 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.202 -2.251 -1.989 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.915 -1.344 -4.322 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.260 -0.559 -3.519 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.427 -3.489 -3.838 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.905 -4.047 -2.216 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.969 -2.951 -3.130 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.429 1.030 -3.915 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.681 0.798 -2.168 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.314 0.001 -2.984 1.00 0.00 H new ATOM 359 N GLY A 26 -6.979 -3.475 0.629 1.00 0.00 N ATOM 360 CA GLY A 26 -7.678 -4.533 1.386 1.00 0.00 C ATOM 361 C GLY A 26 -8.657 -4.015 2.455 1.00 0.00 C ATOM 362 O GLY A 26 -9.832 -4.394 2.459 1.00 0.00 O ATOM 0 H GLY A 26 -5.975 -3.438 0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.226 -5.162 0.684 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.935 -5.167 1.869 1.00 0.00 H new ATOM 366 N ASN A 27 -8.205 -3.152 3.369 1.00 0.00 N ATOM 367 CA ASN A 27 -9.069 -2.569 4.403 1.00 0.00 C ATOM 368 C ASN A 27 -10.172 -1.689 3.787 1.00 0.00 C ATOM 369 O ASN A 27 -11.355 -1.801 4.118 1.00 0.00 O ATOM 370 CB ASN A 27 -8.177 -1.786 5.365 1.00 0.00 C ATOM 371 CG ASN A 27 -8.983 -1.139 6.477 1.00 0.00 C ATOM 372 OD1 ASN A 27 -9.386 0.004 6.388 1.00 0.00 O ATOM 373 ND2 ASN A 27 -9.226 -1.853 7.558 1.00 0.00 N ATOM 0 H ASN A 27 -7.236 -2.838 3.415 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.591 -3.356 4.947 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.432 -2.455 5.797 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.634 -1.018 4.814 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.756 -1.447 8.329 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.884 -2.812 7.624 1.00 0.00 H new ATOM 380 N ASN A 28 -9.799 -0.865 2.815 1.00 0.00 N ATOM 381 CA ASN A 28 -10.718 -0.013 2.071 1.00 0.00 C ATOM 382 C ASN A 28 -11.699 -0.811 1.177 1.00 0.00 C ATOM 383 O ASN A 28 -12.853 -0.397 1.071 1.00 0.00 O ATOM 384 CB ASN A 28 -9.904 0.991 1.234 1.00 0.00 C ATOM 385 CG ASN A 28 -9.205 2.059 2.085 1.00 0.00 C ATOM 386 OD1 ASN A 28 -7.996 2.231 2.045 1.00 0.00 O ATOM 387 ND2 ASN A 28 -9.948 2.850 2.826 1.00 0.00 N ATOM 0 H ASN A 28 -8.829 -0.769 2.516 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.340 0.517 2.793 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.156 0.450 0.655 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.566 1.480 0.520 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.515 3.601 3.363 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.958 2.713 2.864 1.00 0.00 H new ATOM 394 N ALA A 29 -11.301 -1.939 0.581 1.00 0.00 N ATOM 395 CA ALA A 29 -12.212 -2.876 -0.070 1.00 0.00 C ATOM 396 C ALA A 29 -13.336 -3.232 0.869 1.00 0.00 C ATOM 397 O ALA A 29 -14.471 -2.947 0.539 1.00 0.00 O ATOM 398 CB ALA A 29 -11.535 -4.172 -0.517 1.00 0.00 C ATOM 0 H ALA A 29 -10.324 -2.228 0.538 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.581 -2.369 -0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.270 -4.821 -0.992 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -10.741 -3.942 -1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -11.110 -4.678 0.350 1.00 0.00 H new ATOM 404 N ALA A 30 -13.078 -3.817 2.039 1.00 0.00 N ATOM 405 CA ALA A 30 -14.191 -4.200 2.924 1.00 0.00 C ATOM 406 C ALA A 30 -15.023 -3.003 3.442 1.00 0.00 C ATOM 407 O ALA A 30 -16.198 -3.169 3.772 1.00 0.00 O ATOM 408 CB ALA A 30 -13.647 -5.067 4.078 1.00 0.00 C ATOM 0 H ALA A 30 -12.146 -4.032 2.392 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.895 -4.782 2.329 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.467 -5.353 4.736 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.179 -5.963 3.670 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.909 -4.498 4.644 1.00 0.00 H new ATOM 414 N ALA A 31 -14.468 -1.782 3.452 1.00 0.00 N ATOM 415 CA ALA A 31 -15.217 -0.557 3.698 1.00 0.00 C ATOM 416 C ALA A 31 -16.183 -0.151 2.559 1.00 0.00 C ATOM 417 O ALA A 31 -17.166 0.560 2.811 1.00 0.00 O ATOM 418 CB ALA A 31 -14.249 0.569 4.049 1.00 0.00 C ATOM 0 H ALA A 31 -13.474 -1.624 3.287 1.00 0.00 H new ATOM 0 HA ALA A 31 -15.875 -0.757 4.544 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -14.809 1.486 4.233 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.688 0.301 4.944 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.558 0.726 3.221 1.00 0.00 H new ATOM 424 N ASN A 32 -15.937 -0.611 1.324 1.00 0.00 N ATOM 425 CA ASN A 32 -16.788 -0.385 0.153 1.00 0.00 C ATOM 426 C ASN A 32 -17.593 -1.597 -0.345 1.00 0.00 C ATOM 427 O ASN A 32 -18.665 -1.370 -0.926 1.00 0.00 O ATOM 428 CB ASN A 32 -15.990 0.367 -0.930 1.00 0.00 C ATOM 429 CG ASN A 32 -14.980 -0.457 -1.695 1.00 0.00 C ATOM 430 OD1 ASN A 32 -15.314 -1.375 -2.415 1.00 0.00 O ATOM 431 ND2 ASN A 32 -13.737 -0.076 -1.672 1.00 0.00 N ATOM 0 H ASN A 32 -15.111 -1.169 1.108 1.00 0.00 H new ATOM 0 HA ASN A 32 -17.605 0.260 0.476 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -16.695 0.795 -1.642 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -15.468 1.200 -0.458 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -13.048 -0.548 -2.257 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -13.451 0.695 -1.069 1.00 0.00 H new ATOM 438 N TRP A 33 -17.135 -2.837 -0.109 1.00 0.00 N ATOM 439 CA TRP A 33 -17.405 -4.114 -0.819 1.00 0.00 C ATOM 440 C TRP A 33 -16.144 -5.040 -0.810 1.00 0.00 C ATOM 441 O TRP A 33 -15.894 -5.726 0.179 1.00 0.00 O ATOM 442 CB TRP A 33 -17.890 -3.811 -2.254 1.00 0.00 C ATOM 443 CG TRP A 33 -17.870 -4.858 -3.332 1.00 0.00 C ATOM 444 CD1 TRP A 33 -17.552 -4.602 -4.621 1.00 0.00 C ATOM 445 CD2 TRP A 33 -18.067 -6.295 -3.257 1.00 0.00 C ATOM 446 NE1 TRP A 33 -17.709 -5.765 -5.376 1.00 0.00 N ATOM 447 CE2 TRP A 33 -18.036 -6.845 -4.571 1.00 0.00 C ATOM 448 CE3 TRP A 33 -18.111 -7.209 -2.190 1.00 0.00 C ATOM 449 CZ2 TRP A 33 -18.236 -8.220 -4.812 1.00 0.00 C ATOM 450 CZ3 TRP A 33 -18.270 -8.595 -2.407 1.00 0.00 C ATOM 451 CH2 TRP A 33 -18.362 -9.096 -3.713 1.00 0.00 C ATOM 0 H TRP A 33 -16.495 -2.995 0.669 1.00 0.00 H new ATOM 0 HA TRP A 33 -18.194 -4.657 -0.298 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -18.919 -3.462 -2.172 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -17.296 -2.972 -2.617 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -17.227 -3.647 -5.006 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -17.598 -5.814 -6.389 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -18.021 -6.842 -1.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -18.292 -8.597 -5.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -18.321 -9.270 -1.566 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -18.529 -10.150 -3.878 1.00 0.00 H new ATOM 462 N ALA A 34 -15.403 -5.094 -1.932 1.00 0.00 N ATOM 463 CA ALA A 34 -14.290 -5.950 -2.290 1.00 0.00 C ATOM 464 C ALA A 34 -13.440 -5.188 -3.357 1.00 0.00 C ATOM 465 O ALA A 34 -13.099 -5.736 -4.402 1.00 0.00 O ATOM 466 CB ALA A 34 -14.779 -7.304 -2.784 1.00 0.00 C ATOM 0 H ALA A 34 -15.609 -4.451 -2.696 1.00 0.00 H new ATOM 0 HA ALA A 34 -13.667 -6.166 -1.422 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -13.923 -7.926 -3.046 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -15.355 -7.792 -1.998 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -15.409 -7.165 -3.663 1.00 0.00 H new ATOM 472 N THR A 35 -13.222 -3.891 -3.112 1.00 0.00 N ATOM 473 CA THR A 35 -12.769 -2.838 -4.033 1.00 0.00 C ATOM 474 C THR A 35 -13.683 -2.714 -5.262 1.00 0.00 C ATOM 475 O THR A 35 -13.405 -3.225 -6.345 1.00 0.00 O ATOM 476 CB THR A 35 -11.235 -2.830 -4.288 1.00 0.00 C ATOM 477 OG1 THR A 35 -10.909 -1.814 -5.223 1.00 0.00 O ATOM 478 CG2 THR A 35 -10.572 -4.116 -4.782 1.00 0.00 C ATOM 0 H THR A 35 -13.372 -3.515 -2.176 1.00 0.00 H new ATOM 0 HA THR A 35 -12.896 -1.884 -3.522 1.00 0.00 H new ATOM 0 HB THR A 35 -10.839 -2.670 -3.285 1.00 0.00 H new ATOM 0 HG1 THR A 35 -10.682 -0.990 -4.744 1.00 0.00 H new ATOM 0 HG21 THR A 35 -9.503 -3.948 -4.911 1.00 0.00 H new ATOM 0 HG22 THR A 35 -10.729 -4.910 -4.052 1.00 0.00 H new ATOM 0 HG23 THR A 35 -11.011 -4.409 -5.736 1.00 0.00 H new ATOM 486 N GLY A 36 -14.820 -2.033 -5.081 1.00 0.00 N ATOM 487 CA GLY A 36 -15.685 -1.670 -6.215 1.00 0.00 C ATOM 488 C GLY A 36 -16.951 -0.890 -5.867 1.00 0.00 C ATOM 489 O GLY A 36 -17.538 -0.300 -6.773 1.00 0.00 O ATOM 0 H GLY A 36 -15.162 -1.724 -4.171 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.099 -1.078 -6.919 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.976 -2.584 -6.732 1.00 0.00 H new ATOM 493 N GLY A 37 -17.377 -0.845 -4.602 1.00 0.00 N ATOM 494 CA GLY A 37 -18.498 0.012 -4.160 1.00 0.00 C ATOM 495 C GLY A 37 -18.320 1.491 -4.547 1.00 0.00 C ATOM 496 O GLY A 37 -19.173 2.075 -5.222 1.00 0.00 O ATOM 0 H GLY A 37 -16.961 -1.397 -3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -19.425 -0.361 -4.594 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -18.600 -0.064 -3.077 1.00 0.00 H new ATOM 500 N ASN A 38 -17.201 2.093 -4.124 1.00 0.00 N ATOM 501 CA ASN A 38 -16.765 3.468 -4.421 1.00 0.00 C ATOM 502 C ASN A 38 -15.274 3.675 -4.094 1.00 0.00 C ATOM 503 O ASN A 38 -14.774 3.117 -3.108 1.00 0.00 O ATOM 504 CB ASN A 38 -17.622 4.466 -3.633 1.00 0.00 C ATOM 505 CG ASN A 38 -17.443 4.348 -2.113 1.00 0.00 C ATOM 506 OD1 ASN A 38 -17.988 3.458 -1.470 1.00 0.00 O ATOM 507 ND2 ASN A 38 -16.713 5.250 -1.493 1.00 0.00 N ATOM 0 H ASN A 38 -16.533 1.604 -3.528 1.00 0.00 H new ATOM 0 HA ASN A 38 -16.895 3.639 -5.490 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -17.368 5.479 -3.945 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -18.672 4.310 -3.882 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -16.602 5.208 -0.480 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -16.258 5.992 -2.025 1.00 0.00 H new ATOM 514 N ALA A 39 -14.566 4.502 -4.872 1.00 0.00 N ATOM 515 CA ALA A 39 -13.124 4.822 -4.703 1.00 0.00 C ATOM 516 C ALA A 39 -12.858 5.920 -3.655 1.00 0.00 C ATOM 517 O ALA A 39 -11.755 6.050 -3.125 1.00 0.00 O ATOM 518 CB ALA A 39 -12.557 5.201 -6.079 1.00 0.00 C ATOM 0 H ALA A 39 -14.985 4.988 -5.665 1.00 0.00 H new ATOM 0 HA ALA A 39 -12.617 3.940 -4.312 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.498 5.441 -5.983 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.678 4.363 -6.766 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -13.092 6.068 -6.467 1.00 0.00 H new ATOM 524 N GLY A 40 -13.899 6.693 -3.291 1.00 0.00 N ATOM 525 CA GLY A 40 -13.915 7.700 -2.234 1.00 0.00 C ATOM 526 C GLY A 40 -13.600 7.188 -0.821 1.00 0.00 C ATOM 527 O GLY A 40 -13.729 7.936 0.139 1.00 0.00 O ATOM 0 H GLY A 40 -14.802 6.620 -3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -13.195 8.478 -2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -14.899 8.169 -2.220 1.00 0.00 H new ATOM 531 N TRP A 41 -13.171 5.932 -0.694 1.00 0.00 N ATOM 532 CA TRP A 41 -12.601 5.295 0.495 1.00 0.00 C ATOM 533 C TRP A 41 -11.504 6.133 1.161 1.00 0.00 C ATOM 534 O TRP A 41 -11.457 6.248 2.383 1.00 0.00 O ATOM 535 CB TRP A 41 -12.095 3.909 0.089 1.00 0.00 C ATOM 536 CG TRP A 41 -10.832 3.697 -0.724 1.00 0.00 C ATOM 537 CD1 TRP A 41 -9.592 4.016 -0.318 1.00 0.00 C ATOM 538 CD2 TRP A 41 -10.638 2.852 -1.905 1.00 0.00 C ATOM 539 NE1 TRP A 41 -8.648 3.442 -1.127 1.00 0.00 N ATOM 540 CE2 TRP A 41 -9.236 2.689 -2.114 1.00 0.00 C ATOM 541 CE3 TRP A 41 -11.473 2.147 -2.785 1.00 0.00 C ATOM 542 CZ2 TRP A 41 -8.694 1.890 -3.128 1.00 0.00 C ATOM 543 CZ3 TRP A 41 -10.951 1.268 -3.759 1.00 0.00 C ATOM 544 CH2 TRP A 41 -9.563 1.156 -3.946 1.00 0.00 C ATOM 0 H TRP A 41 -13.216 5.283 -1.480 1.00 0.00 H new ATOM 0 HA TRP A 41 -13.378 5.205 1.255 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -11.968 3.343 1.012 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -12.904 3.435 -0.466 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -9.369 4.642 0.533 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -7.641 3.558 -1.012 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -12.543 2.280 -2.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -7.625 1.840 -3.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -11.623 0.678 -4.364 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -9.169 0.508 -4.715 1.00 0.00 H new ATOM 555 N ASN A 42 -10.658 6.721 0.310 1.00 0.00 N ATOM 556 CA ASN A 42 -9.430 7.520 0.437 1.00 0.00 C ATOM 557 C ASN A 42 -8.424 7.309 -0.732 1.00 0.00 C ATOM 558 O ASN A 42 -7.290 7.805 -0.630 1.00 0.00 O ATOM 559 CB ASN A 42 -8.758 7.423 1.832 1.00 0.00 C ATOM 560 CG ASN A 42 -8.136 6.071 2.189 1.00 0.00 C ATOM 561 OD1 ASN A 42 -8.531 5.395 3.133 1.00 0.00 O ATOM 562 ND2 ASN A 42 -7.131 5.631 1.458 1.00 0.00 N ATOM 0 H ASN A 42 -10.866 6.625 -0.684 1.00 0.00 H new ATOM 0 HA ASN A 42 -9.770 8.552 0.351 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -7.980 8.184 1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -9.503 7.668 2.589 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.691 4.738 1.680 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.793 6.184 0.670 1.00 0.00 H new ATOM 569 N LYS A 43 -8.809 6.588 -1.797 1.00 0.00 N ATOM 570 CA LYS A 43 -8.028 6.145 -2.970 1.00 0.00 C ATOM 571 C LYS A 43 -6.550 6.544 -2.961 1.00 0.00 C ATOM 572 O LYS A 43 -6.137 7.553 -3.528 1.00 0.00 O ATOM 573 CB LYS A 43 -8.766 6.532 -4.256 1.00 0.00 C ATOM 574 CG LYS A 43 -9.189 8.015 -4.301 1.00 0.00 C ATOM 575 CD LYS A 43 -10.040 8.295 -5.549 1.00 0.00 C ATOM 576 CE LYS A 43 -9.173 8.221 -6.829 1.00 0.00 C ATOM 577 NZ LYS A 43 -9.963 8.536 -8.048 1.00 0.00 N ATOM 0 H LYS A 43 -9.774 6.266 -1.868 1.00 0.00 H new ATOM 0 HA LYS A 43 -7.968 5.058 -2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.125 6.319 -5.111 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -9.653 5.906 -4.359 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -9.756 8.265 -3.404 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -8.304 8.651 -4.307 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.852 7.571 -5.611 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -10.497 9.281 -5.470 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.340 8.919 -6.745 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.745 7.223 -6.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.349 8.476 -8.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.743 7.855 -8.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -10.351 9.498 -7.971 1.00 0.00 H new ATOM 591 N CYS A 44 -5.778 5.724 -2.241 1.00 0.00 N ATOM 592 CA CYS A 44 -4.437 6.084 -1.773 1.00 0.00 C ATOM 593 C CYS A 44 -3.403 6.285 -2.916 1.00 0.00 C ATOM 594 O CYS A 44 -3.441 5.535 -3.924 1.00 0.00 O ATOM 595 CB CYS A 44 -3.972 5.046 -0.725 1.00 0.00 C ATOM 596 SG CYS A 44 -4.128 3.329 -1.266 1.00 0.00 S ATOM 597 OXT CYS A 44 -2.542 7.190 -2.787 1.00 0.00 O ATOM 0 H CYS A 44 -6.068 4.786 -1.965 1.00 0.00 H new ATOM 0 HA CYS A 44 -4.500 7.065 -1.303 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.930 5.243 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -4.552 5.182 0.188 1.00 0.00 H new