USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 44 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 61 HIS : no HE2:sc= -3.24! C(o=-3.2!,f=-4.8!) USER MOD Single : A 67 GLN : amide:sc= 0.462 K(o=0.46,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.656 2.498 -2.258 1.00 0.00 N ATOM 2 CA HIS A 61 -2.268 2.645 -2.689 1.00 0.00 C ATOM 3 C HIS A 61 -1.273 2.195 -1.602 1.00 0.00 C ATOM 4 O HIS A 61 -1.683 1.673 -0.572 1.00 0.00 O ATOM 5 CB HIS A 61 -2.016 4.027 -3.317 1.00 0.00 C ATOM 6 CG HIS A 61 -0.705 4.112 -4.061 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.175 5.170 -4.022 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.085 3.078 -4.714 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.311 4.776 -4.623 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.204 3.497 -5.018 1.00 0.00 N ATOM 0 HA HIS A 61 -2.074 1.949 -3.505 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.831 4.262 -4.002 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -2.031 4.784 -2.533 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -0.003 6.087 -3.611 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.518 2.117 -4.948 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.183 5.397 -4.767 1.00 0.00 H new ATOM 18 N GLY A 62 0.031 2.196 -1.904 1.00 0.00 N ATOM 19 CA GLY A 62 0.998 1.356 -1.209 1.00 0.00 C ATOM 20 C GLY A 62 2.098 0.761 -2.082 1.00 0.00 C ATOM 21 O GLY A 62 2.673 -0.240 -1.667 1.00 0.00 O ATOM 0 H GLY A 62 0.439 2.779 -2.635 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.464 1.945 -0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.462 0.540 -0.724 1.00 0.00 H new ATOM 25 N GLY A 63 2.356 1.261 -3.296 1.00 0.00 N ATOM 26 CA GLY A 63 3.468 0.819 -4.133 1.00 0.00 C ATOM 27 C GLY A 63 3.027 0.686 -5.582 1.00 0.00 C ATOM 28 O GLY A 63 3.372 1.524 -6.406 1.00 0.00 O ATOM 0 H GLY A 63 1.790 1.992 -3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.290 1.531 -4.061 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.844 -0.138 -3.772 1.00 0.00 H new ATOM 32 N GLY A 64 2.255 -0.358 -5.896 1.00 0.00 N ATOM 33 CA GLY A 64 1.843 -0.614 -7.276 1.00 0.00 C ATOM 34 C GLY A 64 1.058 -1.909 -7.473 1.00 0.00 C ATOM 35 O GLY A 64 0.965 -2.392 -8.595 1.00 0.00 O ATOM 0 H GLY A 64 1.905 -1.035 -5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.234 0.221 -7.621 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.731 -0.643 -7.907 1.00 0.00 H new ATOM 39 N TRP A 65 0.538 -2.512 -6.399 1.00 0.00 N ATOM 40 CA TRP A 65 0.097 -3.906 -6.389 1.00 0.00 C ATOM 41 C TRP A 65 -1.289 -4.016 -5.742 1.00 0.00 C ATOM 42 O TRP A 65 -2.169 -3.203 -6.015 1.00 0.00 O ATOM 43 CB TRP A 65 1.216 -4.721 -5.711 1.00 0.00 C ATOM 44 CG TRP A 65 1.964 -4.033 -4.629 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.423 -3.371 -3.591 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.401 -3.843 -4.537 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.421 -2.705 -2.934 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.670 -2.976 -3.447 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.494 -4.303 -5.289 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.969 -2.556 -3.129 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.808 -3.899 -4.981 1.00 0.00 C ATOM 52 CH2 TRP A 65 6.045 -3.023 -3.904 1.00 0.00 C ATOM 0 H TRP A 65 0.411 -2.039 -5.504 1.00 0.00 H new ATOM 0 HA TRP A 65 -0.048 -4.318 -7.388 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.777 -5.630 -5.300 1.00 0.00 H new ATOM 0 HB3 TRP A 65 1.928 -5.029 -6.477 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.377 -3.366 -3.322 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.258 -2.075 -2.148 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.325 -4.977 -6.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 5.141 -1.884 -2.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.636 -4.262 -5.572 1.00 0.00 H new ATOM 0 HH2 TRP A 65 7.053 -2.710 -3.674 1.00 0.00 H new ATOM 63 N GLY A 66 -1.505 -4.990 -4.856 1.00 0.00 N ATOM 64 CA GLY A 66 -2.820 -5.216 -4.251 1.00 0.00 C ATOM 65 C GLY A 66 -3.305 -4.058 -3.373 1.00 0.00 C ATOM 66 O GLY A 66 -4.496 -3.919 -3.124 1.00 0.00 O ATOM 0 H GLY A 66 -0.783 -5.638 -4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.549 -5.389 -5.043 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.781 -6.124 -3.649 1.00 0.00 H new ATOM 70 N GLN A 67 -2.385 -3.193 -2.948 1.00 0.00 N ATOM 71 CA GLN A 67 -2.634 -2.023 -2.143 1.00 0.00 C ATOM 72 C GLN A 67 -3.442 -0.992 -2.951 1.00 0.00 C ATOM 73 O GLN A 67 -4.538 -0.633 -2.536 1.00 0.00 O ATOM 74 CB GLN A 67 -1.275 -1.504 -1.634 1.00 0.00 C ATOM 75 CG GLN A 67 -0.815 -2.124 -0.305 1.00 0.00 C ATOM 76 CD GLN A 67 -1.867 -1.891 0.768 1.00 0.00 C ATOM 77 OE1 GLN A 67 -2.406 -2.832 1.334 1.00 0.00 O ATOM 78 NE2 GLN A 67 -2.254 -0.645 0.955 1.00 0.00 N ATOM 0 H GLN A 67 -1.397 -3.306 -3.174 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.247 -2.249 -1.271 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.518 -1.700 -2.393 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.335 -0.422 -1.515 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.644 -3.193 -0.433 1.00 0.00 H new ATOM 0 HG3 GLN A 67 0.134 -1.684 0.002 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -1.781 0.115 0.466 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -3.027 -0.441 1.589 1.00 0.00 H new ATOM 87 N PRO A 68 -2.965 -0.503 -4.111 1.00 0.00 N ATOM 88 CA PRO A 68 -3.771 0.341 -4.989 1.00 0.00 C ATOM 89 C PRO A 68 -4.959 -0.382 -5.626 1.00 0.00 C ATOM 90 O PRO A 68 -5.906 0.301 -6.002 1.00 0.00 O ATOM 91 CB PRO A 68 -2.818 0.927 -6.032 1.00 0.00 C ATOM 92 CG PRO A 68 -1.610 -0.008 -5.997 1.00 0.00 C ATOM 93 CD PRO A 68 -1.590 -0.535 -4.565 1.00 0.00 C ATOM 0 HA PRO A 68 -4.242 1.129 -4.402 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.275 0.951 -7.021 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.537 1.951 -5.785 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -1.712 -0.818 -6.719 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -0.689 0.521 -6.240 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.190 -1.548 -4.527 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.955 0.083 -3.930 1.00 0.00 H new TER 101 PRO A 68