USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 1 ALA N :NH3+ 169:sc=-0.00684 (180deg=-0.119) USER MOD Single : A 6 SER OG : rot 180:sc= 0.623 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.031 5.824 3.817 1.00 0.00 N ATOM 2 CA ALA A 1 1.237 6.032 2.360 1.00 0.00 C ATOM 3 C ALA A 1 1.640 4.732 1.672 1.00 0.00 C ATOM 4 O ALA A 1 2.473 4.730 0.766 1.00 0.00 O ATOM 5 CB ALA A 1 2.291 7.103 2.125 1.00 0.00 C ATOM 0 H1 ALA A 1 0.942 6.746 4.290 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.163 5.271 3.970 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.843 5.309 4.212 1.00 0.00 H new ATOM 0 HA ALA A 1 0.293 6.364 1.928 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.432 7.246 1.054 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.964 8.040 2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.233 6.792 2.577 1.00 0.00 H new ATOM 13 N CYS A 2 1.042 3.628 2.109 1.00 0.00 N ATOM 14 CA CYS A 2 1.330 2.325 1.545 1.00 0.00 C ATOM 15 C CYS A 2 0.484 2.068 0.299 1.00 0.00 C ATOM 16 O CYS A 2 -0.078 2.998 -0.281 1.00 0.00 O ATOM 17 CB CYS A 2 1.068 1.256 2.602 1.00 0.00 C ATOM 18 SG CYS A 2 2.519 0.233 3.009 1.00 0.00 S ATOM 0 H CYS A 2 0.350 3.617 2.858 1.00 0.00 H new ATOM 0 HA CYS A 2 2.377 2.290 1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.713 1.740 3.512 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.266 0.606 2.253 1.00 0.00 H new ATOM 23 N LEU A 3 0.396 0.805 -0.108 1.00 0.00 N ATOM 24 CA LEU A 3 -0.381 0.434 -1.287 1.00 0.00 C ATOM 25 C LEU A 3 -1.832 0.899 -1.153 1.00 0.00 C ATOM 26 O LEU A 3 -2.414 0.834 -0.070 1.00 0.00 O ATOM 27 CB LEU A 3 -0.333 -1.081 -1.500 1.00 0.00 C ATOM 28 CG LEU A 3 0.781 -1.567 -2.428 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.843 -3.087 -2.439 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.572 -1.031 -3.837 1.00 0.00 C ATOM 0 H LEU A 3 0.852 0.022 0.360 1.00 0.00 H new ATOM 0 HA LEU A 3 0.060 0.928 -2.153 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.216 -1.566 -0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.291 -1.407 -1.905 1.00 0.00 H new ATOM 0 HG LEU A 3 1.731 -1.188 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.642 -3.414 -3.105 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.040 -3.450 -1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.108 -3.487 -2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.374 -1.387 -4.484 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.386 -1.381 -4.221 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.579 0.059 -3.816 1.00 0.00 H new ATOM 42 N PRO A 4 -2.438 1.376 -2.257 1.00 0.00 N ATOM 43 CA PRO A 4 -3.826 1.854 -2.252 1.00 0.00 C ATOM 44 C PRO A 4 -4.803 0.806 -1.733 1.00 0.00 C ATOM 45 O PRO A 4 -5.643 1.092 -0.880 1.00 0.00 O ATOM 46 CB PRO A 4 -4.109 2.151 -3.727 1.00 0.00 C ATOM 47 CG PRO A 4 -2.770 2.389 -4.332 1.00 0.00 C ATOM 48 CD PRO A 4 -1.822 1.489 -3.592 1.00 0.00 C ATOM 0 HA PRO A 4 -3.951 2.714 -1.594 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.617 1.315 -4.208 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.754 3.023 -3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.776 2.160 -5.398 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.476 3.434 -4.232 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.729 0.517 -4.076 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.820 1.916 -3.539 1.00 0.00 H new ATOM 56 N TRP A 5 -4.692 -0.406 -2.262 1.00 0.00 N ATOM 57 CA TRP A 5 -5.572 -1.500 -1.863 1.00 0.00 C ATOM 58 C TRP A 5 -4.792 -2.608 -1.161 1.00 0.00 C ATOM 59 O TRP A 5 -5.207 -3.767 -1.164 1.00 0.00 O ATOM 60 CB TRP A 5 -6.306 -2.068 -3.084 1.00 0.00 C ATOM 61 CG TRP A 5 -5.647 -1.740 -4.392 1.00 0.00 C ATOM 62 CD1 TRP A 5 -6.076 -0.837 -5.322 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.441 -2.310 -4.913 1.00 0.00 C ATOM 64 NE1 TRP A 5 -5.213 -0.814 -6.391 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.201 -1.709 -6.163 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.541 -3.270 -4.444 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.099 -2.038 -6.949 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.447 -3.595 -5.224 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.235 -2.980 -6.464 1.00 0.00 C ATOM 0 H TRP A 5 -4.001 -0.658 -2.969 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.304 -1.100 -1.161 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.375 -3.151 -2.984 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.326 -1.683 -3.095 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.964 -0.229 -5.231 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.310 -0.226 -7.219 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.697 -3.750 -3.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.933 -1.566 -7.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.744 -4.335 -4.871 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.371 -3.256 -7.050 1.00 0.00 H new ATOM 80 N SER A 6 -3.662 -2.248 -0.560 1.00 0.00 N ATOM 81 CA SER A 6 -2.833 -3.211 0.141 1.00 0.00 C ATOM 82 C SER A 6 -1.863 -2.490 1.077 1.00 0.00 C ATOM 83 O SER A 6 -2.202 -1.459 1.659 1.00 0.00 O ATOM 84 CB SER A 6 -2.077 -4.079 -0.871 1.00 0.00 C ATOM 85 OG SER A 6 -1.311 -5.076 -0.218 1.00 0.00 O ATOM 0 H SER A 6 -3.303 -1.294 -0.547 1.00 0.00 H new ATOM 0 HA SER A 6 -3.467 -3.859 0.746 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.786 -4.549 -1.552 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.422 -3.451 -1.476 1.00 0.00 H new ATOM 0 HG SER A 6 -0.840 -5.617 -0.886 1.00 0.00 H new ATOM 91 N ASP A 7 -0.662 -3.032 1.218 1.00 0.00 N ATOM 92 CA ASP A 7 0.352 -2.438 2.081 1.00 0.00 C ATOM 93 C ASP A 7 1.748 -2.650 1.502 1.00 0.00 C ATOM 94 O ASP A 7 2.317 -1.750 0.883 1.00 0.00 O ATOM 95 CB ASP A 7 0.267 -3.035 3.489 1.00 0.00 C ATOM 96 CG ASP A 7 -0.353 -2.076 4.486 1.00 0.00 C ATOM 97 OD1 ASP A 7 -1.393 -1.468 4.158 1.00 0.00 O ATOM 98 OD2 ASP A 7 0.202 -1.933 5.596 1.00 0.00 O ATOM 0 H ASP A 7 -0.364 -3.885 0.745 1.00 0.00 H new ATOM 0 HA ASP A 7 0.164 -1.366 2.141 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.321 -3.952 3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.267 -3.309 3.826 1.00 0.00 H new ATOM 103 N GLY A 8 2.295 -3.845 1.705 1.00 0.00 N ATOM 104 CA GLY A 8 3.618 -4.152 1.194 1.00 0.00 C ATOM 105 C GLY A 8 4.724 -3.642 2.102 1.00 0.00 C ATOM 106 O GLY A 8 4.869 -4.117 3.228 1.00 0.00 O ATOM 0 H GLY A 8 1.845 -4.606 2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.717 -5.231 1.076 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.733 -3.711 0.204 1.00 0.00 H new ATOM 110 N PRO A 9 5.529 -2.667 1.641 1.00 0.00 N ATOM 111 CA PRO A 9 6.624 -2.107 2.439 1.00 0.00 C ATOM 112 C PRO A 9 6.117 -1.267 3.608 1.00 0.00 C ATOM 113 O PRO A 9 6.357 -0.061 3.670 1.00 0.00 O ATOM 114 CB PRO A 9 7.384 -1.234 1.439 1.00 0.00 C ATOM 115 CG PRO A 9 6.370 -0.861 0.415 1.00 0.00 C ATOM 116 CD PRO A 9 5.436 -2.034 0.311 1.00 0.00 C ATOM 0 HA PRO A 9 7.237 -2.885 2.894 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.802 -0.351 1.922 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.217 -1.777 0.992 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.833 0.041 0.708 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.843 -0.652 -0.545 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.417 -1.717 0.087 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.738 -2.719 -0.481 1.00 0.00 H new ATOM 124 N CYS A 10 5.414 -1.914 4.532 1.00 0.00 N ATOM 125 CA CYS A 10 4.872 -1.228 5.700 1.00 0.00 C ATOM 126 C CYS A 10 5.257 -1.954 6.985 1.00 0.00 C ATOM 127 O CYS A 10 5.309 -3.202 6.965 1.00 0.00 O ATOM 128 CB CYS A 10 3.349 -1.123 5.594 1.00 0.00 C ATOM 129 SG CYS A 10 2.754 0.497 5.008 1.00 0.00 S ATOM 130 OXT CYS A 10 5.505 -1.269 7.999 1.00 0.00 O ATOM 0 H CYS A 10 5.206 -2.912 4.495 1.00 0.00 H new ATOM 0 HA CYS A 10 5.297 -0.225 5.731 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.988 -1.897 4.917 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.913 -1.326 6.572 1.00 0.00 H new TER 135 CYS A 10