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= 0.0564 K(o=0.5,f=-0.34) USER MOD Set 1.2: A 42 ASN : amide:sc= 0.446 K(o=0.5,f=-0.61) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= -0.0439! C(o=-0.044!,f=-6!) USER MOD Single : A 35 THR OG1 : rot -71:sc= 1.25 USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N TRP A 18 4.700 -1.654 -1.738 1.00 0.00 N ATOM 250 CA TRP A 18 3.369 -2.218 -1.460 1.00 0.00 C ATOM 251 C TRP A 18 2.553 -1.528 -0.344 1.00 0.00 C ATOM 252 O TRP A 18 1.360 -1.793 -0.197 1.00 0.00 O ATOM 253 CB TRP A 18 3.535 -3.718 -1.184 1.00 0.00 C ATOM 254 CG TRP A 18 4.355 -4.096 0.029 1.00 0.00 C ATOM 255 CD1 TRP A 18 5.701 -4.263 0.098 1.00 0.00 C ATOM 256 CD2 TRP A 18 3.871 -4.401 1.377 1.00 0.00 C ATOM 257 NE1 TRP A 18 6.080 -4.646 1.371 1.00 0.00 N ATOM 258 CE2 TRP A 18 4.989 -4.738 2.199 1.00 0.00 C ATOM 259 CE3 TRP A 18 2.588 -4.426 1.976 1.00 0.00 C ATOM 260 CZ2 TRP A 18 4.847 -5.092 3.551 1.00 0.00 C ATOM 261 CZ3 TRP A 18 2.438 -4.764 3.335 1.00 0.00 C ATOM 262 CH2 TRP A 18 3.561 -5.090 4.126 1.00 0.00 C ATOM 0 HA TRP A 18 2.766 -2.034 -2.349 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.543 -4.156 -1.075 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.992 -4.177 -2.061 1.00 0.00 H new ATOM 0 HD1 TRP A 18 6.381 -4.117 -0.728 1.00 0.00 H new ATOM 0 HE1 TRP A 18 7.041 -4.835 1.657 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.717 -4.184 1.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.711 -5.362 4.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.453 -4.774 3.777 1.00 0.00 H new ATOM 0 HH2 TRP A 18 3.434 -5.337 5.170 1.00 0.00 H new ATOM 273 N GLY A 19 3.137 -0.567 0.375 1.00 0.00 N ATOM 274 CA GLY A 19 2.437 0.423 1.211 1.00 0.00 C ATOM 275 C GLY A 19 1.328 1.170 0.476 1.00 0.00 C ATOM 276 O GLY A 19 0.288 1.488 1.057 1.00 0.00 O ATOM 0 H GLY A 19 4.150 -0.449 0.395 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.010 -0.082 2.077 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.162 1.145 1.588 1.00 0.00 H new ATOM 280 N THR A 20 1.494 1.356 -0.843 1.00 0.00 N ATOM 281 CA THR A 20 0.484 1.859 -1.794 1.00 0.00 C ATOM 282 C THR A 20 -0.761 0.980 -1.839 1.00 0.00 C ATOM 283 O THR A 20 -1.870 1.502 -1.817 1.00 0.00 O ATOM 284 CB THR A 20 1.063 2.039 -3.212 1.00 0.00 C ATOM 285 OG1 THR A 20 1.702 0.863 -3.673 1.00 0.00 O ATOM 286 CG2 THR A 20 2.080 3.177 -3.253 1.00 0.00 C ATOM 0 H THR A 20 2.382 1.150 -1.301 1.00 0.00 H new ATOM 0 HA THR A 20 0.186 2.839 -1.421 1.00 0.00 H new ATOM 0 HB THR A 20 0.216 2.270 -3.859 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.055 1.014 -4.575 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.471 3.280 -4.265 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.597 4.107 -2.954 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.899 2.958 -2.569 1.00 0.00 H new ATOM 294 N ALA A 21 -0.597 -0.340 -1.847 1.00 0.00 N ATOM 295 CA ALA A 21 -1.700 -1.299 -1.801 1.00 0.00 C ATOM 296 C ALA A 21 -2.480 -1.231 -0.475 1.00 0.00 C ATOM 297 O ALA A 21 -3.715 -1.192 -0.482 1.00 0.00 O ATOM 298 CB ALA A 21 -1.161 -2.714 -2.049 1.00 0.00 C ATOM 0 H ALA A 21 0.321 -0.782 -1.886 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.406 -1.037 -2.589 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.984 -3.428 -2.014 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.685 -2.756 -3.029 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.430 -2.965 -1.280 1.00 0.00 H new ATOM 304 N ILE A 22 -1.775 -1.124 0.658 1.00 0.00 N ATOM 305 CA ILE A 22 -2.397 -0.880 1.968 1.00 0.00 C ATOM 306 C ILE A 22 -3.215 0.415 1.953 1.00 0.00 C ATOM 307 O ILE A 22 -4.365 0.428 2.379 1.00 0.00 O ATOM 308 CB ILE A 22 -1.392 -0.820 3.138 1.00 0.00 C ATOM 309 CG1 ILE A 22 -0.207 -1.787 2.977 1.00 0.00 C ATOM 310 CG2 ILE A 22 -2.152 -1.113 4.451 1.00 0.00 C ATOM 311 CD1 ILE A 22 0.779 -1.768 4.148 1.00 0.00 C ATOM 0 H ILE A 22 -0.759 -1.204 0.694 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.044 -1.740 2.139 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.958 0.180 3.153 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.592 -2.800 2.857 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.329 -1.539 2.061 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.457 -1.075 5.290 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.934 -0.367 4.593 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.602 -2.104 4.397 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.585 -2.477 3.957 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.195 -0.767 4.257 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.260 -2.047 5.065 1.00 0.00 H new ATOM 323 N GLY A 23 -2.625 1.516 1.469 1.00 0.00 N ATOM 324 CA GLY A 23 -3.287 2.827 1.377 1.00 0.00 C ATOM 325 C GLY A 23 -4.511 2.815 0.462 1.00 0.00 C ATOM 326 O GLY A 23 -5.558 3.381 0.786 1.00 0.00 O ATOM 0 H GLY A 23 -1.664 1.523 1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.589 3.146 2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.573 3.564 1.009 1.00 0.00 H new ATOM 330 N CYS A 24 -4.407 2.110 -0.673 1.00 0.00 N ATOM 331 CA CYS A 24 -5.491 1.890 -1.633 1.00 0.00 C ATOM 332 C CYS A 24 -6.691 1.154 -1.005 1.00 0.00 C ATOM 333 O CYS A 24 -7.812 1.652 -1.045 1.00 0.00 O ATOM 334 CB CYS A 24 -4.877 1.200 -2.864 1.00 0.00 C ATOM 335 SG CYS A 24 -5.948 1.074 -4.315 1.00 0.00 S ATOM 0 H CYS A 24 -3.535 1.663 -0.955 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.930 2.835 -1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.975 1.742 -3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.568 0.195 -2.577 1.00 0.00 H new ATOM 340 N ILE A 25 -6.446 0.004 -0.355 1.00 0.00 N ATOM 341 CA ILE A 25 -7.393 -0.686 0.533 1.00 0.00 C ATOM 342 C ILE A 25 -7.954 0.235 1.624 1.00 0.00 C ATOM 343 O ILE A 25 -9.162 0.265 1.810 1.00 0.00 O ATOM 344 CB ILE A 25 -6.744 -1.974 1.128 1.00 0.00 C ATOM 345 CG1 ILE A 25 -7.083 -3.230 0.285 1.00 0.00 C ATOM 346 CG2 ILE A 25 -7.202 -2.305 2.575 1.00 0.00 C ATOM 347 CD1 ILE A 25 -6.424 -3.221 -1.104 1.00 0.00 C ATOM 0 H ILE A 25 -5.555 -0.485 -0.437 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.250 -0.987 -0.070 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.678 -1.747 1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.763 -4.120 0.826 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.164 -3.300 0.167 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.705 -3.214 2.915 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.941 -1.479 3.237 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -8.282 -2.454 2.590 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.700 -4.127 -1.644 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.763 -2.348 -1.662 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.340 -3.182 -0.992 1.00 0.00 H new ATOM 359 N GLY A 26 -7.120 0.999 2.338 1.00 0.00 N ATOM 360 CA GLY A 26 -7.532 1.793 3.486 1.00 0.00 C ATOM 361 C GLY A 26 -8.445 2.977 3.175 1.00 0.00 C ATOM 362 O GLY A 26 -9.439 3.227 3.867 1.00 0.00 O ATOM 0 H GLY A 26 -6.126 1.080 2.126 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.043 1.139 4.193 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.639 2.167 3.986 1.00 0.00 H new ATOM 366 N ASN A 27 -8.141 3.685 2.092 1.00 0.00 N ATOM 367 CA ASN A 27 -8.970 4.760 1.545 1.00 0.00 C ATOM 368 C ASN A 27 -10.364 4.228 1.160 1.00 0.00 C ATOM 369 O ASN A 27 -11.388 4.745 1.616 1.00 0.00 O ATOM 370 CB ASN A 27 -8.211 5.356 0.329 1.00 0.00 C ATOM 371 CG ASN A 27 -9.013 6.404 -0.408 1.00 0.00 C ATOM 372 OD1 ASN A 27 -9.173 7.525 0.046 1.00 0.00 O ATOM 373 ND2 ASN A 27 -9.538 6.069 -1.571 1.00 0.00 N ATOM 0 H ASN A 27 -7.289 3.525 1.554 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.139 5.542 2.286 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.275 5.797 0.672 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.952 4.553 -0.360 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.084 6.750 -2.099 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.398 5.129 -1.942 1.00 0.00 H new ATOM 380 N ASN A 28 -10.390 3.172 0.354 1.00 0.00 N ATOM 381 CA ASN A 28 -11.617 2.570 -0.137 1.00 0.00 C ATOM 382 C ASN A 28 -12.400 1.765 0.922 1.00 0.00 C ATOM 383 O ASN A 28 -13.617 1.644 0.804 1.00 0.00 O ATOM 384 CB ASN A 28 -11.256 1.715 -1.357 1.00 0.00 C ATOM 385 CG ASN A 28 -10.914 2.554 -2.577 1.00 0.00 C ATOM 386 OD1 ASN A 28 -11.774 3.234 -3.147 1.00 0.00 O ATOM 387 ND2 ASN A 28 -9.678 2.561 -3.024 1.00 0.00 N ATOM 0 H ASN A 28 -9.546 2.706 0.021 1.00 0.00 H new ATOM 0 HA ASN A 28 -12.306 3.369 -0.411 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.408 1.076 -1.110 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.092 1.057 -1.595 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.433 3.126 -3.837 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.964 2.002 -2.558 1.00 0.00 H new ATOM 394 N ALA A 29 -11.738 1.275 1.976 1.00 0.00 N ATOM 395 CA ALA A 29 -12.405 0.785 3.181 1.00 0.00 C ATOM 396 C ALA A 29 -13.274 1.879 3.774 1.00 0.00 C ATOM 397 O ALA A 29 -14.467 1.641 3.930 1.00 0.00 O ATOM 398 CB ALA A 29 -11.416 0.305 4.240 1.00 0.00 C ATOM 0 H ALA A 29 -10.721 1.208 2.014 1.00 0.00 H new ATOM 0 HA ALA A 29 -13.016 -0.067 2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.962 -0.049 5.114 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -10.815 -0.509 3.834 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.764 1.129 4.529 1.00 0.00 H new ATOM 404 N ALA A 30 -12.750 3.069 4.088 1.00 0.00 N ATOM 405 CA ALA A 30 -13.594 4.094 4.693 1.00 0.00 C ATOM 406 C ALA A 30 -14.737 4.589 3.752 1.00 0.00 C ATOM 407 O ALA A 30 -15.808 4.974 4.240 1.00 0.00 O ATOM 408 CB ALA A 30 -12.722 5.254 5.170 1.00 0.00 C ATOM 0 H ALA A 30 -11.777 3.337 3.938 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.099 3.641 5.546 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.351 6.020 5.622 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.006 4.891 5.907 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.186 5.679 4.321 1.00 0.00 H new ATOM 414 N ALA A 31 -14.569 4.501 2.423 1.00 0.00 N ATOM 415 CA ALA A 31 -15.667 4.686 1.473 1.00 0.00 C ATOM 416 C ALA A 31 -16.749 3.584 1.564 1.00 0.00 C ATOM 417 O ALA A 31 -17.953 3.889 1.618 1.00 0.00 O ATOM 418 CB ALA A 31 -15.077 4.794 0.064 1.00 0.00 C ATOM 0 H ALA A 31 -13.671 4.300 1.983 1.00 0.00 H new ATOM 0 HA ALA A 31 -16.190 5.608 1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.882 4.932 -0.658 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -14.398 5.646 0.018 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -14.530 3.881 -0.173 1.00 0.00 H new ATOM 424 N ASN A 32 -16.340 2.317 1.629 1.00 0.00 N ATOM 425 CA ASN A 32 -17.208 1.146 1.820 1.00 0.00 C ATOM 426 C ASN A 32 -17.939 1.103 3.190 1.00 0.00 C ATOM 427 O ASN A 32 -19.138 0.833 3.230 1.00 0.00 O ATOM 428 CB ASN A 32 -16.322 -0.117 1.691 1.00 0.00 C ATOM 429 CG ASN A 32 -16.036 -0.645 0.307 1.00 0.00 C ATOM 430 OD1 ASN A 32 -15.751 -1.830 0.180 1.00 0.00 O ATOM 431 ND2 ASN A 32 -16.128 0.118 -0.754 1.00 0.00 N ATOM 0 H ASN A 32 -15.355 2.064 1.547 1.00 0.00 H new ATOM 0 HA ASN A 32 -17.991 1.199 1.064 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.367 0.095 2.171 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -16.795 -0.916 2.262 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -15.963 -0.275 -1.681 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -16.365 1.105 -0.653 1.00 0.00 H new ATOM 438 N TRP A 33 -17.171 1.203 4.278 1.00 0.00 N ATOM 439 CA TRP A 33 -17.158 0.326 5.477 1.00 0.00 C ATOM 440 C TRP A 33 -15.787 0.446 6.220 1.00 0.00 C ATOM 441 O TRP A 33 -15.418 1.504 6.736 1.00 0.00 O ATOM 442 CB TRP A 33 -17.429 -1.135 5.015 1.00 0.00 C ATOM 443 CG TRP A 33 -17.465 -2.269 6.012 1.00 0.00 C ATOM 444 CD1 TRP A 33 -17.452 -3.587 5.665 1.00 0.00 C ATOM 445 CD2 TRP A 33 -17.495 -2.268 7.476 1.00 0.00 C ATOM 446 NE1 TRP A 33 -17.559 -4.372 6.814 1.00 0.00 N ATOM 447 CE2 TRP A 33 -17.653 -3.603 7.953 1.00 0.00 C ATOM 448 CE3 TRP A 33 -17.354 -1.272 8.466 1.00 0.00 C ATOM 449 CZ2 TRP A 33 -17.794 -3.937 9.306 1.00 0.00 C ATOM 450 CZ3 TRP A 33 -17.492 -1.575 9.831 1.00 0.00 C ATOM 451 CH2 TRP A 33 -17.742 -2.903 10.257 1.00 0.00 C ATOM 0 H TRP A 33 -16.485 1.953 4.361 1.00 0.00 H new ATOM 0 HA TRP A 33 -17.934 0.630 6.180 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -18.388 -1.134 4.497 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -16.668 -1.383 4.276 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -17.371 -3.965 4.657 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -17.567 -5.392 6.811 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -17.136 -0.257 8.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -17.939 -4.963 9.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -17.407 -0.786 10.564 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -17.891 -3.119 11.305 1.00 0.00 H new ATOM 462 N ALA A 34 -15.058 -0.678 6.302 1.00 0.00 N ATOM 463 CA ALA A 34 -13.755 -0.965 6.924 1.00 0.00 C ATOM 464 C ALA A 34 -12.964 -2.035 6.109 1.00 0.00 C ATOM 465 O ALA A 34 -11.971 -2.559 6.602 1.00 0.00 O ATOM 466 CB ALA A 34 -14.024 -1.456 8.353 1.00 0.00 C ATOM 0 H ALA A 34 -15.423 -1.528 5.871 1.00 0.00 H new ATOM 0 HA ALA A 34 -13.140 -0.065 6.939 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -13.077 -1.679 8.845 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -14.550 -0.681 8.911 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -14.636 -2.357 8.319 1.00 0.00 H new ATOM 472 N THR A 35 -13.477 -2.358 4.902 1.00 0.00 N ATOM 473 CA THR A 35 -13.178 -3.406 3.879 1.00 0.00 C ATOM 474 C THR A 35 -14.399 -4.306 3.671 1.00 0.00 C ATOM 475 O THR A 35 -14.619 -5.220 4.469 1.00 0.00 O ATOM 476 CB THR A 35 -11.907 -4.277 4.046 1.00 0.00 C ATOM 477 OG1 THR A 35 -11.752 -4.836 5.324 1.00 0.00 O ATOM 478 CG2 THR A 35 -10.636 -3.489 3.725 1.00 0.00 C ATOM 0 H THR A 35 -14.250 -1.789 4.557 1.00 0.00 H new ATOM 0 HA THR A 35 -12.941 -2.806 3.001 1.00 0.00 H new ATOM 0 HB THR A 35 -12.052 -5.091 3.335 1.00 0.00 H new ATOM 0 HG1 THR A 35 -11.515 -4.132 5.963 1.00 0.00 H new ATOM 0 HG21 THR A 35 -9.766 -4.133 3.854 1.00 0.00 H new ATOM 0 HG22 THR A 35 -10.677 -3.136 2.695 1.00 0.00 H new ATOM 0 HG23 THR A 35 -10.558 -2.635 4.398 1.00 0.00 H new ATOM 486 N GLY A 36 -15.158 -4.068 2.601 1.00 0.00 N ATOM 487 CA GLY A 36 -16.076 -5.098 2.059 1.00 0.00 C ATOM 488 C GLY A 36 -17.445 -4.605 1.586 1.00 0.00 C ATOM 489 O GLY A 36 -18.118 -5.346 0.859 1.00 0.00 O ATOM 0 H GLY A 36 -15.164 -3.185 2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.582 -5.590 1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -16.232 -5.856 2.827 1.00 0.00 H new ATOM 493 N GLY A 37 -17.892 -3.396 1.960 1.00 0.00 N ATOM 494 CA GLY A 37 -19.185 -2.830 1.526 1.00 0.00 C ATOM 495 C GLY A 37 -19.408 -2.856 0.000 1.00 0.00 C ATOM 496 O GLY A 37 -20.516 -3.174 -0.443 1.00 0.00 O ATOM 0 H GLY A 37 -17.365 -2.777 2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -19.991 -3.383 2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -19.252 -1.799 1.874 1.00 0.00 H new ATOM 500 N ASN A 38 -18.370 -2.576 -0.789 1.00 0.00 N ATOM 501 CA ASN A 38 -18.323 -2.754 -2.250 1.00 0.00 C ATOM 502 C ASN A 38 -16.872 -2.903 -2.729 1.00 0.00 C ATOM 503 O ASN A 38 -16.162 -1.921 -2.922 1.00 0.00 O ATOM 504 CB ASN A 38 -19.013 -1.565 -2.953 1.00 0.00 C ATOM 505 CG ASN A 38 -18.952 -1.659 -4.476 1.00 0.00 C ATOM 506 OD1 ASN A 38 -18.432 -0.798 -5.172 1.00 0.00 O ATOM 507 ND2 ASN A 38 -19.510 -2.695 -5.045 1.00 0.00 N ATOM 0 H ASN A 38 -17.498 -2.202 -0.415 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.859 -3.667 -2.509 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -20.056 -1.519 -2.638 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -18.541 -0.636 -2.632 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -19.509 -2.781 -6.061 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -19.946 -3.418 -4.473 1.00 0.00 H new ATOM 514 N ALA A 39 -16.413 -4.141 -2.949 1.00 0.00 N ATOM 515 CA ALA A 39 -15.072 -4.442 -3.516 1.00 0.00 C ATOM 516 C ALA A 39 -14.860 -3.889 -4.951 1.00 0.00 C ATOM 517 O ALA A 39 -13.724 -3.655 -5.370 1.00 0.00 O ATOM 518 CB ALA A 39 -14.813 -5.953 -3.409 1.00 0.00 C ATOM 0 H ALA A 39 -16.959 -4.977 -2.740 1.00 0.00 H new ATOM 0 HA ALA A 39 -14.326 -3.911 -2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -13.831 -6.184 -3.823 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.846 -6.255 -2.362 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -15.578 -6.494 -3.966 1.00 0.00 H new ATOM 524 N GLY A 40 -15.946 -3.586 -5.668 1.00 0.00 N ATOM 525 CA GLY A 40 -15.992 -2.773 -6.891 1.00 0.00 C ATOM 526 C GLY A 40 -15.451 -1.328 -6.732 1.00 0.00 C ATOM 527 O GLY A 40 -15.565 -0.538 -7.672 1.00 0.00 O ATOM 0 H GLY A 40 -16.871 -3.920 -5.396 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.417 -3.278 -7.668 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -17.024 -2.723 -7.239 1.00 0.00 H new ATOM 531 N TRP A 41 -14.873 -0.985 -5.567 1.00 0.00 N ATOM 532 CA TRP A 41 -14.175 0.279 -5.274 1.00 0.00 C ATOM 533 C TRP A 41 -13.114 0.630 -6.334 1.00 0.00 C ATOM 534 O TRP A 41 -13.033 1.781 -6.765 1.00 0.00 O ATOM 535 CB TRP A 41 -13.578 0.198 -3.857 1.00 0.00 C ATOM 536 CG TRP A 41 -12.336 -0.592 -3.556 1.00 0.00 C ATOM 537 CD1 TRP A 41 -11.108 -0.306 -4.047 1.00 0.00 C ATOM 538 CD2 TRP A 41 -12.089 -1.608 -2.519 1.00 0.00 C ATOM 539 NE1 TRP A 41 -10.150 -1.073 -3.427 1.00 0.00 N ATOM 540 CE2 TRP A 41 -10.700 -1.923 -2.518 1.00 0.00 C ATOM 541 CE3 TRP A 41 -12.845 -2.233 -1.516 1.00 0.00 C ATOM 542 CZ2 TRP A 41 -10.111 -2.875 -1.670 1.00 0.00 C ATOM 543 CZ3 TRP A 41 -12.259 -3.137 -0.614 1.00 0.00 C ATOM 544 CH2 TRP A 41 -10.909 -3.487 -0.708 1.00 0.00 C ATOM 0 H TRP A 41 -14.881 -1.614 -4.764 1.00 0.00 H new ATOM 0 HA TRP A 41 -14.896 1.096 -5.314 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -13.382 1.222 -3.540 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -14.362 -0.192 -3.208 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -10.908 0.423 -4.818 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -9.151 -1.012 -3.624 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -13.900 -2.015 -1.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -9.065 -3.126 -1.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -12.864 -3.571 0.168 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -10.489 -4.225 -0.041 1.00 0.00 H new ATOM 555 N ASN A 42 -12.373 -0.416 -6.707 1.00 0.00 N ATOM 556 CA ASN A 42 -11.253 -0.591 -7.656 1.00 0.00 C ATOM 557 C ASN A 42 -10.297 -1.722 -7.202 1.00 0.00 C ATOM 558 O ASN A 42 -9.113 -1.658 -7.551 1.00 0.00 O ATOM 559 CB ASN A 42 -10.530 0.749 -7.998 1.00 0.00 C ATOM 560 CG ASN A 42 -9.779 1.423 -6.862 1.00 0.00 C ATOM 561 OD1 ASN A 42 -10.102 2.513 -6.404 1.00 0.00 O ATOM 562 ND2 ASN A 42 -8.724 0.828 -6.355 1.00 0.00 N ATOM 0 H ASN A 42 -12.578 -1.318 -6.277 1.00 0.00 H new ATOM 0 HA ASN A 42 -11.681 -0.918 -8.604 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -9.825 0.560 -8.808 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -11.273 1.450 -8.379 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.200 1.274 -5.602 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.429 -0.080 -6.714 1.00 0.00 H new ATOM 569 N LYS A 43 -10.761 -2.716 -6.410 1.00 0.00 N ATOM 570 CA LYS A 43 -9.983 -3.672 -5.584 1.00 0.00 C ATOM 571 C LYS A 43 -8.529 -3.937 -6.028 1.00 0.00 C ATOM 572 O LYS A 43 -8.260 -4.499 -7.092 1.00 0.00 O ATOM 573 CB LYS A 43 -10.752 -4.957 -5.325 1.00 0.00 C ATOM 574 CG LYS A 43 -11.078 -5.717 -6.608 1.00 0.00 C ATOM 575 CD LYS A 43 -11.908 -6.946 -6.266 1.00 0.00 C ATOM 576 CE LYS A 43 -12.303 -7.688 -7.549 1.00 0.00 C ATOM 577 NZ LYS A 43 -13.096 -8.911 -7.240 1.00 0.00 N ATOM 0 H LYS A 43 -11.763 -2.884 -6.324 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.859 -3.148 -4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -10.167 -5.599 -4.666 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -11.679 -4.722 -4.801 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -11.626 -5.074 -7.296 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.158 -6.014 -7.113 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.339 -7.609 -5.614 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -12.802 -6.650 -5.718 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -12.885 -7.026 -8.191 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -11.406 -7.963 -8.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.350 -9.393 -8.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -12.530 -9.551 -6.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -13.963 -8.643 -6.731 1.00 0.00 H new ATOM 591 N CYS A 44 -7.608 -3.397 -5.222 1.00 0.00 N ATOM 592 CA CYS A 44 -6.298 -2.995 -5.714 1.00 0.00 C ATOM 593 C CYS A 44 -5.348 -4.175 -6.018 1.00 0.00 C ATOM 594 O CYS A 44 -4.665 -4.165 -7.067 1.00 0.00 O ATOM 595 CB CYS A 44 -5.671 -1.959 -4.754 1.00 0.00 C ATOM 596 SG CYS A 44 -6.832 -0.726 -4.088 1.00 0.00 S ATOM 597 OXT CYS A 44 -5.291 -5.130 -5.188 1.00 0.00 O ATOM 0 H CYS A 44 -7.752 -3.231 -4.226 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.452 -2.524 -6.685 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -5.211 -2.490 -3.921 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -4.871 -1.437 -5.279 1.00 0.00 H new