USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 108 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 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -1.16 K(o=-1.2,f=-3.5!) USER MOD Single : A 48 SER OG : rot -70:sc= -3.82! USER MOD ----------------------------------------------------------------- ATOM 280 N LYS A 38 2.698 0.646 -0.004 1.00 0.00 N ATOM 281 CA LYS A 38 2.961 -0.369 -0.990 1.00 0.00 C ATOM 282 C LYS A 38 3.300 0.282 -2.292 1.00 0.00 C ATOM 283 O LYS A 38 4.100 -0.219 -3.068 1.00 0.00 O ATOM 284 CB LYS A 38 1.742 -1.252 -1.159 1.00 0.00 C ATOM 285 CG LYS A 38 1.886 -2.283 -2.261 1.00 0.00 C ATOM 286 CD LYS A 38 2.972 -3.295 -1.938 1.00 0.00 C ATOM 287 CE LYS A 38 2.385 -4.598 -1.422 1.00 0.00 C ATOM 288 NZ LYS A 38 1.937 -5.484 -2.532 1.00 0.00 N ATOM 0 HA LYS A 38 3.799 -0.984 -0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.542 -1.764 -0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 38 0.876 -0.625 -1.371 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.937 -2.799 -2.404 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.121 -1.783 -3.200 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.565 -3.491 -2.831 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.648 -2.879 -1.191 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.130 -5.119 -0.820 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.541 -4.382 -0.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.543 -6.362 -2.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.208 -4.998 -3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.747 -5.712 -3.143 1.00 0.00 H new ATOM 302 N ASP A 39 2.716 1.435 -2.496 1.00 0.00 N ATOM 303 CA ASP A 39 2.995 2.202 -3.694 1.00 0.00 C ATOM 304 C ASP A 39 4.318 2.919 -3.508 1.00 0.00 C ATOM 305 O ASP A 39 4.708 3.769 -4.308 1.00 0.00 O ATOM 306 CB ASP A 39 1.884 3.199 -3.978 1.00 0.00 C ATOM 307 CG ASP A 39 1.669 3.424 -5.462 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.663 3.679 -6.175 1.00 0.00 O ATOM 309 OD2 ASP A 39 0.506 3.346 -5.912 1.00 0.00 O ATOM 0 H ASP A 39 2.048 1.865 -1.856 1.00 0.00 H new ATOM 0 HA ASP A 39 3.052 1.529 -4.549 1.00 0.00 H new ATOM 0 HB2 ASP A 39 0.957 2.842 -3.530 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.123 4.149 -3.501 1.00 0.00 H new ATOM 314 N GLN A 40 4.991 2.568 -2.416 1.00 0.00 N ATOM 315 CA GLN A 40 6.254 3.160 -2.067 1.00 0.00 C ATOM 316 C GLN A 40 7.283 2.111 -1.631 1.00 0.00 C ATOM 317 O GLN A 40 8.487 2.319 -1.779 1.00 0.00 O ATOM 318 CB GLN A 40 6.019 4.195 -0.968 1.00 0.00 C ATOM 319 CG GLN A 40 5.933 3.620 0.438 1.00 0.00 C ATOM 320 CD GLN A 40 6.613 4.499 1.470 1.00 0.00 C ATOM 321 OE1 GLN A 40 7.635 4.123 2.045 1.00 0.00 O ATOM 322 NE2 GLN A 40 6.049 5.677 1.709 1.00 0.00 N ATOM 0 H GLN A 40 4.665 1.863 -1.755 1.00 0.00 H new ATOM 0 HA GLN A 40 6.672 3.645 -2.949 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.826 4.927 -0.998 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.095 4.731 -1.184 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.886 3.490 0.710 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.390 2.631 0.451 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.202 5.948 1.209 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.463 6.311 2.392 1.00 0.00 H new ATOM 331 N VAL A 41 6.809 0.992 -1.080 1.00 0.00 N ATOM 332 CA VAL A 41 7.704 -0.064 -0.616 1.00 0.00 C ATOM 333 C VAL A 41 8.290 -0.850 -1.776 1.00 0.00 C ATOM 334 O VAL A 41 9.491 -1.108 -1.807 1.00 0.00 O ATOM 335 CB VAL A 41 6.997 -1.010 0.374 1.00 0.00 C ATOM 336 CG1 VAL A 41 7.575 -2.420 0.322 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.077 -0.453 1.787 1.00 0.00 C ATOM 0 H VAL A 41 5.817 0.796 -0.946 1.00 0.00 H new ATOM 0 HA VAL A 41 8.525 0.424 -0.091 1.00 0.00 H new ATOM 0 HB VAL A 41 5.950 -1.075 0.077 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.049 -3.055 1.035 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.455 -2.825 -0.683 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.634 -2.389 0.577 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.573 -1.132 2.475 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.122 -0.350 2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.593 0.523 1.821 1.00 0.00 H new ATOM 347 N GLU A 42 7.442 -1.227 -2.725 1.00 0.00 N ATOM 348 CA GLU A 42 7.900 -1.984 -3.903 1.00 0.00 C ATOM 349 C GLU A 42 9.261 -1.463 -4.360 1.00 0.00 C ATOM 350 O GLU A 42 10.112 -2.221 -4.823 1.00 0.00 O ATOM 351 CB GLU A 42 6.908 -1.912 -5.084 1.00 0.00 C ATOM 352 CG GLU A 42 5.675 -1.047 -4.860 1.00 0.00 C ATOM 353 CD GLU A 42 5.012 -0.639 -6.162 1.00 0.00 C ATOM 354 OE1 GLU A 42 4.806 -1.518 -7.024 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.698 0.560 -6.317 1.00 0.00 O ATOM 0 H GLU A 42 6.442 -1.028 -2.711 1.00 0.00 H new ATOM 0 HA GLU A 42 7.972 -3.028 -3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.439 -1.535 -5.958 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.581 -2.924 -5.322 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.959 -1.592 -4.246 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.957 -0.153 -4.303 1.00 0.00 H new ATOM 362 N ASP A 43 9.452 -0.157 -4.201 1.00 0.00 N ATOM 363 CA ASP A 43 10.698 0.501 -4.564 1.00 0.00 C ATOM 364 C ASP A 43 11.854 -0.054 -3.770 1.00 0.00 C ATOM 365 O ASP A 43 12.895 -0.415 -4.315 1.00 0.00 O ATOM 366 CB ASP A 43 10.585 1.998 -4.291 1.00 0.00 C ATOM 367 CG ASP A 43 10.424 2.817 -5.556 1.00 0.00 C ATOM 368 OD1 ASP A 43 10.944 2.391 -6.609 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.779 3.885 -5.495 1.00 0.00 O ATOM 0 H ASP A 43 8.747 0.472 -3.817 1.00 0.00 H new ATOM 0 HA ASP A 43 10.880 0.322 -5.624 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.733 2.180 -3.636 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.475 2.333 -3.758 1.00 0.00 H new ATOM 374 N LEU A 44 11.663 -0.098 -2.472 1.00 0.00 N ATOM 375 CA LEU A 44 12.685 -0.581 -1.574 1.00 0.00 C ATOM 376 C LEU A 44 12.896 -2.086 -1.690 1.00 0.00 C ATOM 377 O LEU A 44 13.485 -2.719 -0.814 1.00 0.00 O ATOM 378 CB LEU A 44 12.380 -0.166 -0.144 1.00 0.00 C ATOM 379 CG LEU A 44 12.762 1.280 0.149 1.00 0.00 C ATOM 380 CD1 LEU A 44 11.530 2.105 0.492 1.00 0.00 C ATOM 381 CD2 LEU A 44 13.789 1.353 1.269 1.00 0.00 C ATOM 0 H LEU A 44 10.802 0.197 -2.012 1.00 0.00 H new ATOM 0 HA LEU A 44 13.626 -0.117 -1.870 1.00 0.00 H new ATOM 0 HB2 LEU A 44 11.316 -0.301 0.049 1.00 0.00 H new ATOM 0 HB3 LEU A 44 12.915 -0.824 0.542 1.00 0.00 H new ATOM 0 HG LEU A 44 13.212 1.699 -0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.827 3.134 0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 44 10.836 2.088 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.044 1.685 1.373 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.046 2.395 1.460 1.00 0.00 H new ATOM 0 HD22 LEU A 44 13.373 0.910 2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 44 14.685 0.806 0.977 1.00 0.00 H new ATOM 393 N ASN A 45 12.449 -2.629 -2.804 1.00 0.00 N ATOM 394 CA ASN A 45 12.607 -4.040 -3.110 1.00 0.00 C ATOM 395 C ASN A 45 12.943 -4.188 -4.589 1.00 0.00 C ATOM 396 O ASN A 45 13.731 -5.048 -4.981 1.00 0.00 O ATOM 397 CB ASN A 45 11.333 -4.811 -2.764 1.00 0.00 C ATOM 398 CG ASN A 45 11.431 -6.284 -3.110 1.00 0.00 C ATOM 399 OD1 ASN A 45 11.777 -6.648 -4.234 1.00 0.00 O ATOM 400 ND2 ASN A 45 11.124 -7.141 -2.143 1.00 0.00 N ATOM 0 H ASN A 45 11.962 -2.102 -3.529 1.00 0.00 H new ATOM 0 HA ASN A 45 13.417 -4.456 -2.511 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.126 -4.705 -1.699 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.490 -4.371 -3.298 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.170 -8.145 -2.318 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.842 -6.795 -1.226 1.00 0.00 H new ATOM 407 N LEU A 46 12.360 -3.307 -5.396 1.00 0.00 N ATOM 408 CA LEU A 46 12.606 -3.286 -6.826 1.00 0.00 C ATOM 409 C LEU A 46 13.152 -1.923 -7.208 1.00 0.00 C ATOM 410 O LEU A 46 12.751 -1.317 -8.202 1.00 0.00 O ATOM 411 CB LEU A 46 11.326 -3.591 -7.604 1.00 0.00 C ATOM 412 CG LEU A 46 11.520 -4.424 -8.872 1.00 0.00 C ATOM 413 CD1 LEU A 46 11.381 -5.906 -8.564 1.00 0.00 C ATOM 414 CD2 LEU A 46 10.522 -4.004 -9.941 1.00 0.00 C ATOM 0 H LEU A 46 11.707 -2.592 -5.075 1.00 0.00 H new ATOM 0 HA LEU A 46 13.334 -4.056 -7.079 1.00 0.00 H new ATOM 0 HB2 LEU A 46 10.635 -4.117 -6.945 1.00 0.00 H new ATOM 0 HB3 LEU A 46 10.852 -2.648 -7.876 1.00 0.00 H new ATOM 0 HG LEU A 46 12.526 -4.246 -9.251 1.00 0.00 H new ATOM 0 HD11 LEU A 46 11.522 -6.482 -9.478 1.00 0.00 H new ATOM 0 HD12 LEU A 46 12.134 -6.198 -7.831 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.387 -6.102 -8.161 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.673 -4.606 -10.837 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.508 -4.153 -9.571 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.669 -2.951 -10.182 1.00 0.00 H new ATOM 426 N ASP A 47 14.080 -1.462 -6.386 1.00 0.00 N ATOM 427 CA ASP A 47 14.731 -0.181 -6.569 1.00 0.00 C ATOM 428 C ASP A 47 15.723 0.093 -5.442 1.00 0.00 C ATOM 429 O ASP A 47 16.722 0.785 -5.638 1.00 0.00 O ATOM 430 CB ASP A 47 13.704 0.947 -6.634 1.00 0.00 C ATOM 431 CG ASP A 47 13.369 1.349 -8.058 1.00 0.00 C ATOM 432 OD1 ASP A 47 14.266 1.868 -8.755 1.00 0.00 O ATOM 433 OD2 ASP A 47 12.210 1.145 -8.475 1.00 0.00 O ATOM 0 H ASP A 47 14.404 -1.974 -5.565 1.00 0.00 H new ATOM 0 HA ASP A 47 15.273 -0.220 -7.514 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.793 0.633 -6.125 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.087 1.814 -6.096 1.00 0.00 H new ATOM 438 N SER A 48 15.447 -0.452 -4.261 1.00 0.00 N ATOM 439 CA SER A 48 16.330 -0.256 -3.115 1.00 0.00 C ATOM 440 C SER A 48 17.676 -0.885 -3.394 1.00 0.00 C ATOM 441 O SER A 48 18.723 -0.318 -3.089 1.00 0.00 O ATOM 442 CB SER A 48 15.755 -0.875 -1.844 1.00 0.00 C ATOM 443 OG SER A 48 15.353 0.124 -0.923 1.00 0.00 O ATOM 0 H SER A 48 14.627 -1.028 -4.073 1.00 0.00 H new ATOM 0 HA SER A 48 16.432 0.818 -2.961 1.00 0.00 H new ATOM 0 HB2 SER A 48 14.902 -1.504 -2.097 1.00 0.00 H new ATOM 0 HB3 SER A 48 16.501 -1.521 -1.381 1.00 0.00 H new ATOM 0 HG SER A 48 16.145 0.569 -0.557 1.00 0.00 H new ATOM 449 N LEU A 49 17.632 -2.065 -3.998 1.00 0.00 N ATOM 450 CA LEU A 49 18.850 -2.784 -4.348 1.00 0.00 C ATOM 451 C LEU A 49 19.387 -2.273 -5.682 1.00 0.00 C ATOM 452 O LEU A 49 20.213 -2.911 -6.335 1.00 0.00 O ATOM 453 CB LEU A 49 18.567 -4.289 -4.401 1.00 0.00 C ATOM 454 CG LEU A 49 18.175 -4.841 -5.776 1.00 0.00 C ATOM 455 CD1 LEU A 49 19.276 -5.733 -6.330 1.00 0.00 C ATOM 456 CD2 LEU A 49 16.861 -5.604 -5.691 1.00 0.00 C ATOM 0 H LEU A 49 16.769 -2.544 -4.255 1.00 0.00 H new ATOM 0 HA LEU A 49 19.611 -2.609 -3.587 1.00 0.00 H new ATOM 0 HB2 LEU A 49 19.454 -4.820 -4.056 1.00 0.00 H new ATOM 0 HB3 LEU A 49 17.766 -4.515 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 49 18.041 -4.000 -6.457 1.00 0.00 H new ATOM 0 HD11 LEU A 49 18.978 -6.115 -7.307 1.00 0.00 H new ATOM 0 HD12 LEU A 49 20.195 -5.156 -6.431 1.00 0.00 H new ATOM 0 HD13 LEU A 49 19.444 -6.568 -5.650 1.00 0.00 H new ATOM 0 HD21 LEU A 49 16.599 -5.988 -6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 49 16.967 -6.435 -4.994 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.074 -4.936 -5.341 1.00 0.00 H new ATOM 468 N TRP A 50 18.883 -1.113 -6.065 1.00 0.00 N ATOM 469 CA TRP A 50 19.244 -0.454 -7.305 1.00 0.00 C ATOM 470 C TRP A 50 19.863 0.908 -7.014 1.00 0.00 C ATOM 471 O TRP A 50 20.453 1.544 -7.887 1.00 0.00 O ATOM 472 CB TRP A 50 17.986 -0.262 -8.151 1.00 0.00 C ATOM 473 CG TRP A 50 17.123 -1.485 -8.238 1.00 0.00 C ATOM 474 CD1 TRP A 50 16.662 -2.237 -7.199 1.00 0.00 C ATOM 475 CD2 TRP A 50 16.601 -2.080 -9.426 1.00 0.00 C ATOM 476 NE1 TRP A 50 15.902 -3.280 -7.671 1.00 0.00 N ATOM 477 CE2 TRP A 50 15.849 -3.204 -9.038 1.00 0.00 C ATOM 478 CE3 TRP A 50 16.703 -1.773 -10.780 1.00 0.00 C ATOM 479 CZ2 TRP A 50 15.203 -4.022 -9.961 1.00 0.00 C ATOM 480 CZ3 TRP A 50 16.062 -2.583 -11.699 1.00 0.00 C ATOM 481 CH2 TRP A 50 15.321 -3.697 -11.285 1.00 0.00 C ATOM 0 H TRP A 50 18.200 -0.595 -5.513 1.00 0.00 H new ATOM 0 HA TRP A 50 19.968 -1.068 -7.840 1.00 0.00 H new ATOM 0 HB2 TRP A 50 17.400 0.556 -7.733 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.278 0.037 -9.157 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.865 -2.042 -6.156 1.00 0.00 H new ATOM 0 HE1 TRP A 50 15.451 -3.993 -7.098 1.00 0.00 H new ATOM 0 HE3 TRP A 50 17.273 -0.916 -11.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 14.630 -4.881 -9.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 16.134 -2.353 -12.752 1.00 0.00 H new ATOM 0 HH2 TRP A 50 14.833 -4.312 -12.026 1.00 0.00 H new ATOM 492 N GLU A 51 19.695 1.346 -5.775 1.00 0.00 N ATOM 493 CA GLU A 51 20.194 2.628 -5.319 1.00 0.00 C ATOM 494 C GLU A 51 21.717 2.620 -5.195 1.00 0.00 C ATOM 495 O GLU A 51 22.327 1.568 -5.480 1.00 0.00 O ATOM 496 CB GLU A 51 19.536 2.945 -3.975 1.00 0.00 C ATOM 497 CG GLU A 51 20.169 2.219 -2.802 1.00 0.00 C ATOM 498 CD GLU A 51 19.337 2.310 -1.538 1.00 0.00 C ATOM 499 OE1 GLU A 51 19.507 3.292 -0.785 1.00 0.00 O ATOM 500 OE2 GLU A 51 18.514 1.400 -1.301 1.00 0.00 O ATOM 501 OXT GLU A 51 22.284 3.666 -4.816 1.00 0.00 O ATOM 0 H GLU A 51 19.205 0.815 -5.055 1.00 0.00 H new ATOM 0 HA GLU A 51 19.943 3.399 -6.048 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.589 4.019 -3.798 1.00 0.00 H new ATOM 0 HB3 GLU A 51 18.479 2.683 -4.026 1.00 0.00 H new ATOM 0 HG2 GLU A 51 20.311 1.170 -3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.157 2.637 -2.612 1.00 0.00 H new