USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 410 N ALA A 26 40.401 -0.757 0.816 1.00 0.00 N ATOM 411 CA ALA A 26 41.399 -1.821 0.821 1.00 0.00 C ATOM 412 C ALA A 26 41.204 -2.771 -0.356 1.00 0.00 C ATOM 413 O ALA A 26 42.159 -3.067 -1.082 1.00 0.00 O ATOM 414 CB ALA A 26 41.308 -2.610 2.129 1.00 0.00 C ATOM 0 HA ALA A 26 42.382 -1.359 0.731 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.055 -3.404 2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.490 -1.942 2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.314 -3.048 2.221 1.00 0.00 H new ATOM 420 N ILE A 27 39.970 -3.240 -0.560 1.00 0.00 N ATOM 421 CA ILE A 27 39.710 -4.118 -1.698 1.00 0.00 C ATOM 422 C ILE A 27 40.029 -3.422 -3.022 1.00 0.00 C ATOM 423 O ILE A 27 40.446 -4.076 -3.980 1.00 0.00 O ATOM 424 CB ILE A 27 38.276 -4.668 -1.675 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.121 -5.703 -2.793 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.238 -3.558 -1.854 1.00 0.00 C ATOM 427 CD1 ILE A 27 36.854 -6.527 -2.557 1.00 0.00 C ATOM 0 H ILE A 27 39.162 -3.034 0.027 1.00 0.00 H new ATOM 0 HA ILE A 27 40.380 -4.973 -1.610 1.00 0.00 H new ATOM 0 HB ILE A 27 38.102 -5.128 -0.702 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.067 -5.203 -3.760 1.00 0.00 H new ATOM 0 HG13 ILE A 27 38.993 -6.357 -2.820 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.237 -3.989 -1.832 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.339 -2.832 -1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 27 37.398 -3.061 -2.811 1.00 0.00 H new ATOM 0 HD11 ILE A 27 36.745 -7.263 -3.353 1.00 0.00 H new ATOM 0 HD12 ILE A 27 36.926 -7.039 -1.597 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.986 -5.867 -2.552 1.00 0.00 H new ATOM 439 N LEU A 28 39.864 -2.096 -3.078 1.00 0.00 N ATOM 440 CA LEU A 28 40.295 -1.351 -4.262 1.00 0.00 C ATOM 441 C LEU A 28 41.798 -1.511 -4.495 1.00 0.00 C ATOM 442 O LEU A 28 42.257 -1.577 -5.636 1.00 0.00 O ATOM 443 CB LEU A 28 39.951 0.134 -4.114 1.00 0.00 C ATOM 444 CG LEU A 28 40.225 0.853 -5.436 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.165 0.456 -6.465 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.173 2.366 -5.212 1.00 0.00 C ATOM 0 H LEU A 28 39.447 -1.531 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 28 39.765 -1.758 -5.123 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.904 0.250 -3.834 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.545 0.578 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 28 41.211 0.571 -5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.362 0.969 -7.406 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.199 -0.622 -6.625 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.178 0.737 -6.098 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.368 2.880 -6.153 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.186 2.646 -4.844 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.928 2.652 -4.479 1.00 0.00 H new ATOM 458 N ALA A 29 42.563 -1.618 -3.407 1.00 0.00 N ATOM 459 CA ALA A 29 43.989 -1.907 -3.527 1.00 0.00 C ATOM 460 C ALA A 29 44.210 -3.256 -4.208 1.00 0.00 C ATOM 461 O ALA A 29 45.125 -3.414 -5.019 1.00 0.00 O ATOM 462 CB ALA A 29 44.637 -1.922 -2.141 1.00 0.00 C ATOM 0 H ALA A 29 42.225 -1.511 -2.451 1.00 0.00 H new ATOM 0 HA ALA A 29 44.447 -1.127 -4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.701 -2.138 -2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.507 -0.949 -1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.166 -2.690 -1.527 1.00 0.00 H new ATOM 468 N ALA A 30 43.344 -4.220 -3.903 1.00 0.00 N ATOM 469 CA ALA A 30 43.411 -5.515 -4.570 1.00 0.00 C ATOM 470 C ALA A 30 43.220 -5.356 -6.078 1.00 0.00 C ATOM 471 O ALA A 30 43.880 -6.028 -6.872 1.00 0.00 O ATOM 472 CB ALA A 30 42.333 -6.447 -4.013 1.00 0.00 C ATOM 0 H ALA A 30 42.600 -4.131 -3.210 1.00 0.00 H new ATOM 0 HA ALA A 30 44.395 -5.945 -4.384 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.390 -7.412 -4.517 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.490 -6.586 -2.943 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.350 -6.008 -4.181 1.00 0.00 H new ATOM 478 N SER A 31 42.337 -4.439 -6.473 1.00 0.00 N ATOM 479 CA SER A 31 42.161 -4.145 -7.891 1.00 0.00 C ATOM 480 C SER A 31 43.467 -3.655 -8.514 1.00 0.00 C ATOM 481 O SER A 31 43.787 -3.997 -9.655 1.00 0.00 O ATOM 482 CB SER A 31 41.077 -3.081 -8.077 1.00 0.00 C ATOM 483 OG SER A 31 40.738 -2.998 -9.455 1.00 0.00 O ATOM 0 H SER A 31 41.744 -3.898 -5.844 1.00 0.00 H new ATOM 0 HA SER A 31 41.859 -5.065 -8.391 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.196 -3.335 -7.488 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.433 -2.115 -7.718 1.00 0.00 H new ATOM 0 HG SER A 31 40.043 -2.319 -9.580 1.00 0.00 H new ATOM 489 N ALA A 32 44.247 -2.888 -7.752 1.00 0.00 N ATOM 490 CA ALA A 32 45.549 -2.445 -8.241 1.00 0.00 C ATOM 491 C ALA A 32 46.442 -3.646 -8.543 1.00 0.00 C ATOM 492 O ALA A 32 47.175 -3.657 -9.538 1.00 0.00 O ATOM 493 CB ALA A 32 46.223 -1.553 -7.198 1.00 0.00 C ATOM 0 H ALA A 32 44.006 -2.567 -6.814 1.00 0.00 H new ATOM 0 HA ALA A 32 45.399 -1.877 -9.159 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.194 -1.227 -7.571 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.597 -0.682 -7.005 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.359 -2.114 -6.273 1.00 0.00 H new ATOM 499 N LEU A 33 46.366 -4.669 -7.692 1.00 0.00 N ATOM 500 CA LEU A 33 47.114 -5.895 -7.953 1.00 0.00 C ATOM 501 C LEU A 33 46.693 -6.513 -9.285 1.00 0.00 C ATOM 502 O LEU A 33 47.524 -7.061 -10.012 1.00 0.00 O ATOM 503 CB LEU A 33 46.882 -6.901 -6.823 1.00 0.00 C ATOM 504 CG LEU A 33 47.789 -8.117 -7.020 1.00 0.00 C ATOM 505 CD1 LEU A 33 49.240 -7.724 -6.737 1.00 0.00 C ATOM 506 CD2 LEU A 33 47.367 -9.228 -6.056 1.00 0.00 C ATOM 0 H LEU A 33 45.809 -4.675 -6.838 1.00 0.00 H new ATOM 0 HA LEU A 33 48.174 -5.645 -8.004 1.00 0.00 H new ATOM 0 HB2 LEU A 33 47.088 -6.434 -5.860 1.00 0.00 H new ATOM 0 HB3 LEU A 33 45.838 -7.213 -6.810 1.00 0.00 H new ATOM 0 HG LEU A 33 47.702 -8.472 -8.047 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.886 -8.591 -6.878 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.542 -6.931 -7.421 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.327 -7.369 -5.710 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.012 -10.095 -6.195 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.454 -8.872 -5.030 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.333 -9.510 -6.256 1.00 0.00 H new ATOM 518 N TRP A 34 45.406 -6.400 -9.624 1.00 0.00 N ATOM 519 CA TRP A 34 44.950 -6.838 -10.944 1.00 0.00 C ATOM 520 C TRP A 34 45.667 -6.078 -12.062 1.00 0.00 C ATOM 521 O TRP A 34 45.936 -6.631 -13.129 1.00 0.00 O ATOM 522 CB TRP A 34 43.439 -6.639 -11.081 1.00 0.00 C ATOM 523 CG TRP A 34 42.844 -7.403 -12.220 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.390 -8.675 -12.149 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.635 -6.970 -13.597 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.913 -9.050 -13.391 1.00 0.00 N ATOM 527 CE2 TRP A 34 42.043 -8.036 -14.318 1.00 0.00 C ATOM 528 CE3 TRP A 34 42.898 -5.772 -14.283 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.723 -7.913 -15.672 1.00 0.00 C ATOM 530 CZ3 TRP A 34 42.579 -5.646 -15.643 1.00 0.00 C ATOM 531 CH2 TRP A 34 41.992 -6.712 -16.337 1.00 0.00 C ATOM 0 H TRP A 34 44.678 -6.019 -9.020 1.00 0.00 H new ATOM 0 HA TRP A 34 45.187 -7.898 -11.038 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.954 -6.945 -10.154 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.230 -5.578 -11.215 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.399 -9.297 -11.266 1.00 0.00 H new ATOM 0 HE1 TRP A 34 41.513 -9.965 -13.597 1.00 0.00 H new ATOM 0 HE3 TRP A 34 43.349 -4.942 -13.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.271 -8.739 -16.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 42.787 -4.720 -16.159 1.00 0.00 H new ATOM 0 HH2 TRP A 34 41.748 -6.607 -17.384 1.00 0.00 H new ATOM 542 N ALA A 35 46.027 -4.821 -11.794 1.00 0.00 N ATOM 543 CA ALA A 35 46.803 -4.049 -12.759 1.00 0.00 C ATOM 544 C ALA A 35 48.144 -4.725 -13.030 1.00 0.00 C ATOM 545 O ALA A 35 48.628 -4.736 -14.162 1.00 0.00 O ATOM 546 CB ALA A 35 47.040 -2.634 -12.227 1.00 0.00 C ATOM 0 H ALA A 35 45.798 -4.326 -10.932 1.00 0.00 H new ATOM 0 HA ALA A 35 46.240 -3.996 -13.691 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.620 -2.065 -12.953 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.081 -2.142 -12.062 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.588 -2.686 -11.286 1.00 0.00 H new ATOM 552 N ALA A 36 48.741 -5.286 -11.981 1.00 0.00 N ATOM 553 CA ALA A 36 49.938 -6.103 -12.152 1.00 0.00 C ATOM 554 C ALA A 36 49.656 -7.328 -13.023 1.00 0.00 C ATOM 555 O ALA A 36 50.509 -7.756 -13.803 1.00 0.00 O ATOM 556 CB ALA A 36 50.456 -6.560 -10.786 1.00 0.00 C ATOM 0 H ALA A 36 48.421 -5.192 -11.017 1.00 0.00 H new ATOM 0 HA ALA A 36 50.692 -5.493 -12.650 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.350 -7.169 -10.921 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.700 -5.688 -10.179 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.688 -7.148 -10.284 1.00 0.00 H new