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 Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.834 K(o=0.83,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.723 K(o=0.72,f=-0.14) USER MOD Single : A 32 ASN : amide:sc= 0.803 K(o=0.8,f=-0.2) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.416 K(o=0.42,f=-2.4!) USER MOD Single : A 42 ASN : amide:sc= -0.385 K(o=-0.39,f=-4!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N TRP A 18 5.605 -2.835 1.178 1.00 0.00 N ATOM 250 CA TRP A 18 4.192 -3.049 1.546 1.00 0.00 C ATOM 251 C TRP A 18 3.185 -2.190 0.736 1.00 0.00 C ATOM 252 O TRP A 18 1.980 -2.157 1.025 1.00 0.00 O ATOM 253 CB TRP A 18 4.059 -2.865 3.073 1.00 0.00 C ATOM 254 CG TRP A 18 4.668 -1.632 3.655 1.00 0.00 C ATOM 255 CD1 TRP A 18 5.974 -1.472 3.958 1.00 0.00 C ATOM 256 CD2 TRP A 18 4.005 -0.394 4.052 1.00 0.00 C ATOM 257 NE1 TRP A 18 6.158 -0.231 4.541 1.00 0.00 N ATOM 258 CE2 TRP A 18 4.968 0.470 4.652 1.00 0.00 C ATOM 259 CE3 TRP A 18 2.672 0.074 4.016 1.00 0.00 C ATOM 260 CZ2 TRP A 18 4.631 1.719 5.188 1.00 0.00 C ATOM 261 CZ3 TRP A 18 2.312 1.315 4.568 1.00 0.00 C ATOM 262 CH2 TRP A 18 3.295 2.148 5.151 1.00 0.00 C ATOM 0 HA TRP A 18 3.915 -4.068 1.275 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.999 -2.873 3.326 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.509 -3.730 3.561 1.00 0.00 H new ATOM 0 HD1 TRP A 18 6.752 -2.198 3.774 1.00 0.00 H new ATOM 0 HE1 TRP A 18 7.062 0.125 4.852 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.911 -0.537 3.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.393 2.347 5.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.280 1.634 4.547 1.00 0.00 H new ATOM 0 HH2 TRP A 18 3.020 3.107 5.565 1.00 0.00 H new ATOM 273 N GLY A 19 3.679 -1.527 -0.303 1.00 0.00 N ATOM 274 CA GLY A 19 2.848 -0.785 -1.261 1.00 0.00 C ATOM 275 C GLY A 19 1.822 -1.643 -2.002 1.00 0.00 C ATOM 276 O GLY A 19 0.827 -1.116 -2.487 1.00 0.00 O ATOM 0 H GLY A 19 4.677 -1.485 -0.512 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.324 0.010 -0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.498 -0.305 -1.992 1.00 0.00 H new ATOM 280 N THR A 20 2.004 -2.959 -2.047 1.00 0.00 N ATOM 281 CA THR A 20 0.994 -3.920 -2.503 1.00 0.00 C ATOM 282 C THR A 20 -0.286 -3.900 -1.662 1.00 0.00 C ATOM 283 O THR A 20 -1.384 -3.848 -2.198 1.00 0.00 O ATOM 284 CB THR A 20 1.574 -5.351 -2.556 1.00 0.00 C ATOM 285 OG1 THR A 20 2.192 -5.650 -1.325 1.00 0.00 O ATOM 286 CG2 THR A 20 2.642 -5.490 -3.645 1.00 0.00 C ATOM 0 H THR A 20 2.877 -3.402 -1.761 1.00 0.00 H new ATOM 0 HA THR A 20 0.716 -3.606 -3.509 1.00 0.00 H new ATOM 0 HB THR A 20 0.747 -6.029 -2.770 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.559 -6.558 -1.355 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.025 -6.510 -3.650 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.203 -5.262 -4.616 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.459 -4.797 -3.444 1.00 0.00 H new ATOM 294 N ALA A 21 -0.155 -3.870 -0.336 1.00 0.00 N ATOM 295 CA ALA A 21 -1.263 -3.787 0.611 1.00 0.00 C ATOM 296 C ALA A 21 -1.966 -2.425 0.562 1.00 0.00 C ATOM 297 O ALA A 21 -3.181 -2.374 0.376 1.00 0.00 O ATOM 298 CB ALA A 21 -0.725 -4.076 2.021 1.00 0.00 C ATOM 0 H ALA A 21 0.756 -3.904 0.122 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.013 -4.529 0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.541 -4.018 2.741 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.289 -5.075 2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.038 -3.341 2.277 1.00 0.00 H new ATOM 304 N ILE A 22 -1.223 -1.317 0.711 1.00 0.00 N ATOM 305 CA ILE A 22 -1.817 0.026 0.598 1.00 0.00 C ATOM 306 C ILE A 22 -2.274 0.401 -0.827 1.00 0.00 C ATOM 307 O ILE A 22 -3.109 1.293 -0.956 1.00 0.00 O ATOM 308 CB ILE A 22 -0.917 1.133 1.178 1.00 0.00 C ATOM 309 CG1 ILE A 22 0.512 1.112 0.633 1.00 0.00 C ATOM 310 CG2 ILE A 22 -0.949 1.054 2.715 1.00 0.00 C ATOM 311 CD1 ILE A 22 1.302 2.394 0.944 1.00 0.00 C ATOM 0 H ILE A 22 -0.222 -1.322 0.908 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.717 -0.039 1.210 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.320 2.092 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.041 0.257 1.054 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.479 0.967 -0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.314 1.835 3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.972 1.192 3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.584 0.079 3.037 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.307 2.312 0.529 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.795 3.251 0.500 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.365 2.529 2.024 1.00 0.00 H new ATOM 323 N GLY A 23 -1.816 -0.296 -1.878 1.00 0.00 N ATOM 324 CA GLY A 23 -2.310 -0.169 -3.252 1.00 0.00 C ATOM 325 C GLY A 23 -3.572 -0.982 -3.525 1.00 0.00 C ATOM 326 O GLY A 23 -4.474 -0.495 -4.203 1.00 0.00 O ATOM 0 H GLY A 23 -1.068 -0.984 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.512 0.881 -3.461 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.527 -0.486 -3.941 1.00 0.00 H new ATOM 330 N CYS A 24 -3.675 -2.185 -2.955 1.00 0.00 N ATOM 331 CA CYS A 24 -4.913 -2.964 -2.844 1.00 0.00 C ATOM 332 C CYS A 24 -6.020 -2.122 -2.169 1.00 0.00 C ATOM 333 O CYS A 24 -7.102 -1.929 -2.757 1.00 0.00 O ATOM 334 CB CYS A 24 -4.575 -4.277 -2.117 1.00 0.00 C ATOM 335 SG CYS A 24 -5.914 -5.463 -1.857 1.00 0.00 S ATOM 0 H CYS A 24 -2.872 -2.661 -2.544 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.320 -3.224 -3.821 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.787 -4.779 -2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.158 -4.023 -1.142 1.00 0.00 H new ATOM 340 N ILE A 25 -5.730 -1.539 -1.000 1.00 0.00 N ATOM 341 CA ILE A 25 -6.555 -0.485 -0.388 1.00 0.00 C ATOM 342 C ILE A 25 -6.808 0.682 -1.369 1.00 0.00 C ATOM 343 O ILE A 25 -7.968 1.014 -1.604 1.00 0.00 O ATOM 344 CB ILE A 25 -5.987 0.026 0.967 1.00 0.00 C ATOM 345 CG1 ILE A 25 -6.548 -0.769 2.177 1.00 0.00 C ATOM 346 CG2 ILE A 25 -6.301 1.517 1.266 1.00 0.00 C ATOM 347 CD1 ILE A 25 -5.925 -2.150 2.317 1.00 0.00 C ATOM 0 H ILE A 25 -4.910 -1.786 -0.446 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.515 -0.948 -0.162 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.912 -0.113 0.850 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.372 -0.202 3.091 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.628 -0.872 2.069 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.870 1.794 2.228 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.873 2.143 0.483 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.381 1.662 1.297 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.356 -2.658 3.180 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.123 -2.732 1.417 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.848 -2.051 2.455 1.00 0.00 H new ATOM 359 N GLY A 26 -5.776 1.329 -1.921 1.00 0.00 N ATOM 360 CA GLY A 26 -5.867 2.581 -2.685 1.00 0.00 C ATOM 361 C GLY A 26 -6.839 2.510 -3.866 1.00 0.00 C ATOM 362 O GLY A 26 -7.664 3.409 -4.051 1.00 0.00 O ATOM 0 H GLY A 26 -4.819 0.984 -1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.179 3.383 -2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.876 2.843 -3.056 1.00 0.00 H new ATOM 366 N ASN A 27 -6.778 1.414 -4.631 1.00 0.00 N ATOM 367 CA ASN A 27 -7.728 1.133 -5.712 1.00 0.00 C ATOM 368 C ASN A 27 -9.169 0.916 -5.200 1.00 0.00 C ATOM 369 O ASN A 27 -10.087 1.610 -5.641 1.00 0.00 O ATOM 370 CB ASN A 27 -7.214 -0.078 -6.514 1.00 0.00 C ATOM 371 CG ASN A 27 -6.056 0.315 -7.433 1.00 0.00 C ATOM 372 OD1 ASN A 27 -6.255 0.805 -8.545 1.00 0.00 O ATOM 373 ND2 ASN A 27 -4.828 0.131 -7.000 1.00 0.00 N ATOM 0 H ASN A 27 -6.065 0.694 -4.517 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.786 2.005 -6.363 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.887 -0.859 -5.828 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.027 -0.495 -7.108 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.036 0.395 -7.586 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.668 -0.275 -6.078 1.00 0.00 H new ATOM 380 N ASN A 28 -9.374 -0.026 -4.273 1.00 0.00 N ATOM 381 CA ASN A 28 -10.721 -0.420 -3.827 1.00 0.00 C ATOM 382 C ASN A 28 -11.421 0.611 -2.903 1.00 0.00 C ATOM 383 O ASN A 28 -12.652 0.698 -2.910 1.00 0.00 O ATOM 384 CB ASN A 28 -10.654 -1.785 -3.171 1.00 0.00 C ATOM 385 CG ASN A 28 -10.334 -2.889 -4.161 1.00 0.00 C ATOM 386 OD1 ASN A 28 -11.160 -3.314 -4.968 1.00 0.00 O ATOM 387 ND2 ASN A 28 -9.135 -3.408 -4.120 1.00 0.00 N ATOM 0 H ASN A 28 -8.620 -0.535 -3.812 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.346 -0.459 -4.719 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.895 -1.772 -2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.607 -2.000 -2.688 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.885 -4.165 -4.757 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.450 -3.056 -3.451 1.00 0.00 H new ATOM 394 N ALA A 29 -10.653 1.426 -2.167 1.00 0.00 N ATOM 395 CA ALA A 29 -11.086 2.705 -1.615 1.00 0.00 C ATOM 396 C ALA A 29 -11.608 3.594 -2.737 1.00 0.00 C ATOM 397 O ALA A 29 -12.801 3.766 -2.779 1.00 0.00 O ATOM 398 CB ALA A 29 -9.948 3.398 -0.835 1.00 0.00 C ATOM 0 H ALA A 29 -9.685 1.201 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 29 -11.892 2.524 -0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -10.305 4.348 -0.438 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.628 2.758 -0.013 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.106 3.578 -1.503 1.00 0.00 H new ATOM 404 N ALA A 30 -10.822 4.178 -3.644 1.00 0.00 N ATOM 405 CA ALA A 30 -11.386 5.222 -4.511 1.00 0.00 C ATOM 406 C ALA A 30 -12.479 4.750 -5.508 1.00 0.00 C ATOM 407 O ALA A 30 -13.197 5.572 -6.077 1.00 0.00 O ATOM 408 CB ALA A 30 -10.230 5.963 -5.194 1.00 0.00 C ATOM 0 H ALA A 30 -9.837 3.962 -3.797 1.00 0.00 H new ATOM 0 HA ALA A 30 -11.944 5.905 -3.871 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -10.630 6.743 -5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -9.589 6.414 -4.437 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.648 5.259 -5.789 1.00 0.00 H new ATOM 414 N ALA A 31 -12.703 3.437 -5.655 1.00 0.00 N ATOM 415 CA ALA A 31 -13.983 2.868 -6.102 1.00 0.00 C ATOM 416 C ALA A 31 -15.147 3.164 -5.127 1.00 0.00 C ATOM 417 O ALA A 31 -16.120 3.817 -5.512 1.00 0.00 O ATOM 418 CB ALA A 31 -13.775 1.361 -6.336 1.00 0.00 C ATOM 0 H ALA A 31 -11.992 2.731 -5.465 1.00 0.00 H new ATOM 0 HA ALA A 31 -14.285 3.346 -7.034 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -14.711 0.912 -6.669 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.010 1.213 -7.098 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.457 0.889 -5.406 1.00 0.00 H new ATOM 424 N ASN A 32 -15.063 2.702 -3.873 1.00 0.00 N ATOM 425 CA ASN A 32 -15.964 3.037 -2.754 1.00 0.00 C ATOM 426 C ASN A 32 -15.235 2.892 -1.411 1.00 0.00 C ATOM 427 O ASN A 32 -15.147 1.805 -0.854 1.00 0.00 O ATOM 428 CB ASN A 32 -17.258 2.200 -2.852 1.00 0.00 C ATOM 429 CG ASN A 32 -18.496 3.054 -3.013 1.00 0.00 C ATOM 430 OD1 ASN A 32 -19.365 3.111 -2.161 1.00 0.00 O ATOM 431 ND2 ASN A 32 -18.625 3.744 -4.126 1.00 0.00 N ATOM 0 H ASN A 32 -14.329 2.051 -3.593 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.264 4.083 -2.818 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -17.181 1.517 -3.698 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -17.358 1.588 -1.956 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -19.451 4.324 -4.273 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.899 3.698 -4.841 1.00 0.00 H new ATOM 438 N TRP A 33 -14.647 3.956 -0.839 1.00 0.00 N ATOM 439 CA TRP A 33 -14.601 5.371 -1.258 1.00 0.00 C ATOM 440 C TRP A 33 -13.310 6.018 -0.683 1.00 0.00 C ATOM 441 O TRP A 33 -12.463 6.510 -1.422 1.00 0.00 O ATOM 442 CB TRP A 33 -15.922 6.029 -0.863 1.00 0.00 C ATOM 443 CG TRP A 33 -15.858 6.946 0.295 1.00 0.00 C ATOM 444 CD1 TRP A 33 -16.123 6.690 1.588 1.00 0.00 C ATOM 445 CD2 TRP A 33 -15.295 8.273 0.246 1.00 0.00 C ATOM 446 NE1 TRP A 33 -15.946 7.860 2.321 1.00 0.00 N ATOM 447 CE2 TRP A 33 -15.412 8.865 1.522 1.00 0.00 C ATOM 448 CE3 TRP A 33 -14.609 8.941 -0.771 1.00 0.00 C ATOM 449 CZ2 TRP A 33 -14.946 10.165 1.748 1.00 0.00 C ATOM 450 CZ3 TRP A 33 -14.140 10.248 -0.558 1.00 0.00 C ATOM 451 CH2 TRP A 33 -14.304 10.857 0.697 1.00 0.00 C ATOM 0 H TRP A 33 -14.131 3.832 0.032 1.00 0.00 H new ATOM 0 HA TRP A 33 -14.524 5.503 -2.337 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -16.302 6.583 -1.721 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -16.646 5.245 -0.643 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -16.424 5.734 1.991 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -16.176 7.966 3.309 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -14.439 8.453 -1.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -15.075 10.633 2.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -13.653 10.784 -1.359 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -13.937 11.860 0.859 1.00 0.00 H new ATOM 462 N ALA A 34 -13.124 5.942 0.631 1.00 0.00 N ATOM 463 CA ALA A 34 -11.924 6.278 1.410 1.00 0.00 C ATOM 464 C ALA A 34 -11.823 5.264 2.575 1.00 0.00 C ATOM 465 O ALA A 34 -12.114 5.581 3.730 1.00 0.00 O ATOM 466 CB ALA A 34 -12.005 7.744 1.858 1.00 0.00 C ATOM 0 H ALA A 34 -13.875 5.614 1.239 1.00 0.00 H new ATOM 0 HA ALA A 34 -11.008 6.197 0.824 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -11.116 7.997 2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -12.064 8.390 0.982 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -12.892 7.888 2.475 1.00 0.00 H new ATOM 472 N THR A 35 -11.537 4.010 2.206 1.00 0.00 N ATOM 473 CA THR A 35 -11.683 2.792 3.041 1.00 0.00 C ATOM 474 C THR A 35 -13.004 2.719 3.833 1.00 0.00 C ATOM 475 O THR A 35 -12.998 2.384 5.016 1.00 0.00 O ATOM 476 CB THR A 35 -10.436 2.514 3.911 1.00 0.00 C ATOM 477 OG1 THR A 35 -10.062 3.617 4.723 1.00 0.00 O ATOM 478 CG2 THR A 35 -9.221 2.214 3.039 1.00 0.00 C ATOM 0 H THR A 35 -11.180 3.797 1.275 1.00 0.00 H new ATOM 0 HA THR A 35 -11.750 1.969 2.329 1.00 0.00 H new ATOM 0 HB THR A 35 -10.718 1.668 4.537 1.00 0.00 H new ATOM 0 HG1 THR A 35 -9.270 3.381 5.250 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.356 2.022 3.674 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.422 1.337 2.424 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.015 3.069 2.395 1.00 0.00 H new ATOM 486 N GLY A 36 -14.139 3.042 3.191 1.00 0.00 N ATOM 487 CA GLY A 36 -15.428 3.091 3.909 1.00 0.00 C ATOM 488 C GLY A 36 -16.722 2.977 3.106 1.00 0.00 C ATOM 489 O GLY A 36 -17.778 2.780 3.695 1.00 0.00 O ATOM 0 H GLY A 36 -14.194 3.269 2.198 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.426 2.289 4.647 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.463 4.031 4.460 1.00 0.00 H new ATOM 493 N GLY A 37 -16.683 3.045 1.771 1.00 0.00 N ATOM 494 CA GLY A 37 -17.874 2.897 0.935 1.00 0.00 C ATOM 495 C GLY A 37 -18.413 1.466 0.843 1.00 0.00 C ATOM 496 O GLY A 37 -19.619 1.288 0.652 1.00 0.00 O ATOM 0 H GLY A 37 -15.825 3.204 1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -18.660 3.543 1.327 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -17.643 3.250 -0.070 1.00 0.00 H new ATOM 500 N ASN A 38 -17.542 0.451 0.968 1.00 0.00 N ATOM 501 CA ASN A 38 -17.980 -0.942 0.929 1.00 0.00 C ATOM 502 C ASN A 38 -17.220 -1.909 1.863 1.00 0.00 C ATOM 503 O ASN A 38 -17.887 -2.674 2.560 1.00 0.00 O ATOM 504 CB ASN A 38 -18.019 -1.428 -0.542 1.00 0.00 C ATOM 505 CG ASN A 38 -16.679 -1.879 -1.114 1.00 0.00 C ATOM 506 OD1 ASN A 38 -16.456 -3.059 -1.365 1.00 0.00 O ATOM 507 ND2 ASN A 38 -15.741 -0.996 -1.333 1.00 0.00 N ATOM 0 H ASN A 38 -16.538 0.574 1.096 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.987 -0.960 1.346 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -18.724 -2.256 -0.615 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -18.408 -0.622 -1.164 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -14.839 -1.292 -1.707 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -15.910 -0.011 -1.130 1.00 0.00 H new ATOM 514 N ALA A 39 -15.873 -1.911 1.880 1.00 0.00 N ATOM 515 CA ALA A 39 -14.945 -2.841 2.568 1.00 0.00 C ATOM 516 C ALA A 39 -15.051 -4.344 2.196 1.00 0.00 C ATOM 517 O ALA A 39 -14.038 -5.050 2.229 1.00 0.00 O ATOM 518 CB ALA A 39 -15.018 -2.556 4.070 1.00 0.00 C ATOM 0 H ALA A 39 -15.355 -1.198 1.366 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.943 -2.631 2.193 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -14.344 -3.228 4.601 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.725 -1.523 4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -16.038 -2.714 4.421 1.00 0.00 H new ATOM 524 N GLY A 40 -16.208 -4.828 1.746 1.00 0.00 N ATOM 525 CA GLY A 40 -16.424 -6.158 1.177 1.00 0.00 C ATOM 526 C GLY A 40 -15.725 -6.384 -0.176 1.00 0.00 C ATOM 527 O GLY A 40 -15.979 -7.399 -0.835 1.00 0.00 O ATOM 0 H GLY A 40 -17.064 -4.274 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -16.070 -6.907 1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -17.495 -6.318 1.052 1.00 0.00 H new ATOM 531 N TRP A 41 -14.828 -5.475 -0.592 1.00 0.00 N ATOM 532 CA TRP A 41 -14.048 -5.514 -1.820 1.00 0.00 C ATOM 533 C TRP A 41 -13.219 -6.806 -1.857 1.00 0.00 C ATOM 534 O TRP A 41 -13.348 -7.609 -2.788 1.00 0.00 O ATOM 535 CB TRP A 41 -13.244 -4.199 -1.949 1.00 0.00 C ATOM 536 CG TRP A 41 -11.991 -3.996 -1.138 1.00 0.00 C ATOM 537 CD1 TRP A 41 -10.834 -4.648 -1.363 1.00 0.00 C ATOM 538 CD2 TRP A 41 -11.676 -2.996 -0.127 1.00 0.00 C ATOM 539 NE1 TRP A 41 -9.886 -4.233 -0.469 1.00 0.00 N ATOM 540 CE2 TRP A 41 -10.355 -3.228 0.339 1.00 0.00 C ATOM 541 CE3 TRP A 41 -12.339 -1.875 0.403 1.00 0.00 C ATOM 542 CZ2 TRP A 41 -9.784 -2.497 1.389 1.00 0.00 C ATOM 543 CZ3 TRP A 41 -11.763 -1.106 1.416 1.00 0.00 C ATOM 544 CH2 TRP A 41 -10.498 -1.419 1.931 1.00 0.00 C ATOM 0 H TRP A 41 -14.622 -4.644 -0.038 1.00 0.00 H new ATOM 0 HA TRP A 41 -14.679 -5.557 -2.708 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -12.972 -4.088 -2.999 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -13.922 -3.380 -1.707 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -10.678 -5.388 -2.134 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -8.945 -4.623 -0.410 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -13.312 -1.604 0.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -8.810 -2.760 1.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -12.301 -0.256 1.809 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -10.077 -0.836 2.737 1.00 0.00 H new ATOM 555 N ASN A 42 -12.425 -7.015 -0.792 1.00 0.00 N ATOM 556 CA ASN A 42 -11.765 -8.267 -0.357 1.00 0.00 C ATOM 557 C ASN A 42 -11.282 -8.240 1.117 1.00 0.00 C ATOM 558 O ASN A 42 -10.686 -9.226 1.554 1.00 0.00 O ATOM 559 CB ASN A 42 -10.616 -8.638 -1.336 1.00 0.00 C ATOM 560 CG ASN A 42 -9.441 -7.660 -1.346 1.00 0.00 C ATOM 561 OD1 ASN A 42 -8.928 -7.241 -0.327 1.00 0.00 O ATOM 562 ND2 ASN A 42 -8.945 -7.263 -2.490 1.00 0.00 N ATOM 0 H ASN A 42 -12.207 -6.248 -0.156 1.00 0.00 H new ATOM 0 HA ASN A 42 -12.523 -9.050 -0.390 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -10.243 -9.629 -1.077 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -11.024 -8.704 -2.345 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -8.152 -6.622 -2.507 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -9.351 -7.595 -3.365 1.00 0.00 H new ATOM 569 N LYS A 43 -11.494 -7.130 1.857 1.00 0.00 N ATOM 570 CA LYS A 43 -10.414 -6.261 2.389 1.00 0.00 C ATOM 571 C LYS A 43 -9.039 -6.881 2.680 1.00 0.00 C ATOM 572 O LYS A 43 -8.903 -7.976 3.231 1.00 0.00 O ATOM 573 CB LYS A 43 -10.900 -5.407 3.567 1.00 0.00 C ATOM 574 CG LYS A 43 -11.143 -6.250 4.828 1.00 0.00 C ATOM 575 CD LYS A 43 -11.763 -5.346 5.908 1.00 0.00 C ATOM 576 CE LYS A 43 -12.013 -6.084 7.225 1.00 0.00 C ATOM 577 NZ LYS A 43 -13.092 -7.098 7.127 1.00 0.00 N ATOM 0 H LYS A 43 -12.429 -6.806 2.106 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.198 -5.636 1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -10.162 -4.635 3.784 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -11.822 -4.897 3.289 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -11.809 -7.083 4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.206 -6.677 5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.101 -4.499 6.091 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -12.705 -4.940 5.539 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.091 -6.572 7.542 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -12.272 -5.360 7.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -13.215 -7.564 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.981 -6.633 6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.837 -7.808 6.411 1.00 0.00 H new ATOM 591 N CYS A 44 -8.011 -6.119 2.318 1.00 0.00 N ATOM 592 CA CYS A 44 -6.682 -6.665 2.057 1.00 0.00 C ATOM 593 C CYS A 44 -5.927 -7.110 3.326 1.00 0.00 C ATOM 594 O CYS A 44 -6.008 -6.417 4.371 1.00 0.00 O ATOM 595 CB CYS A 44 -5.870 -5.667 1.214 1.00 0.00 C ATOM 596 SG CYS A 44 -6.778 -4.837 -0.124 1.00 0.00 S ATOM 597 OXT CYS A 44 -5.249 -8.166 3.277 1.00 0.00 O ATOM 0 H CYS A 44 -8.075 -5.108 2.197 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.817 -7.585 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -5.464 -4.905 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.021 -6.195 0.779 1.00 0.00 H new