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 :FLIP no HD1:sc= -0.484 F(o=-1.5,f=-0.48) USER MOD Single : A 67 GLN : amide:sc= -0.736 X(o=-0.74,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -2.928 2.716 -2.459 1.00 0.00 N ATOM 2 CA HIS A 61 -1.767 2.903 -3.325 1.00 0.00 C ATOM 3 C HIS A 61 -0.422 2.683 -2.614 1.00 0.00 C ATOM 4 O HIS A 61 0.568 3.352 -2.883 1.00 0.00 O ATOM 5 CB HIS A 61 -1.839 4.192 -4.156 1.00 0.00 C ATOM 6 CG HIS A 61 -1.151 4.051 -5.498 1.00 0.00 C ATOM 7 ND1 HIS A 61 -0.339 3.017 -5.902 1.00 0.00 N flip ATOM 8 CD2 HIS A 61 -1.328 4.884 -6.581 1.00 0.00 C flip ATOM 9 CE1 HIS A 61 -0.071 3.201 -7.258 1.00 0.00 C flip ATOM 10 NE2 HIS A 61 -0.659 4.350 -7.619 1.00 0.00 N flip ATOM 0 HA HIS A 61 -1.814 2.095 -4.056 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.883 4.463 -4.312 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.378 5.007 -3.598 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -1.900 5.800 -6.594 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.501 2.543 -7.896 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -0.607 4.762 -8.551 1.00 0.00 H new ATOM 18 N GLY A 62 -0.380 1.657 -1.770 1.00 0.00 N ATOM 19 CA GLY A 62 0.770 1.113 -1.062 1.00 0.00 C ATOM 20 C GLY A 62 1.926 0.580 -1.896 1.00 0.00 C ATOM 21 O GLY A 62 2.444 -0.467 -1.526 1.00 0.00 O ATOM 0 H GLY A 62 -1.229 1.139 -1.545 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.160 1.892 -0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.418 0.305 -0.421 1.00 0.00 H new ATOM 25 N GLY A 63 2.292 1.193 -3.016 1.00 0.00 N ATOM 26 CA GLY A 63 3.361 0.768 -3.903 1.00 0.00 C ATOM 27 C GLY A 63 2.816 0.816 -5.316 1.00 0.00 C ATOM 28 O GLY A 63 2.839 1.872 -5.932 1.00 0.00 O ATOM 0 H GLY A 63 1.827 2.040 -3.343 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.227 1.422 -3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.691 -0.240 -3.652 1.00 0.00 H new ATOM 32 N GLY A 64 2.253 -0.293 -5.799 1.00 0.00 N ATOM 33 CA GLY A 64 1.704 -0.348 -7.152 1.00 0.00 C ATOM 34 C GLY A 64 0.931 -1.631 -7.441 1.00 0.00 C ATOM 35 O GLY A 64 0.816 -2.014 -8.600 1.00 0.00 O ATOM 0 H GLY A 64 2.166 -1.163 -5.273 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.045 0.507 -7.303 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.518 -0.254 -7.871 1.00 0.00 H new ATOM 39 N TRP A 65 0.467 -2.340 -6.406 1.00 0.00 N ATOM 40 CA TRP A 65 0.072 -3.746 -6.522 1.00 0.00 C ATOM 41 C TRP A 65 -1.284 -3.963 -5.844 1.00 0.00 C ATOM 42 O TRP A 65 -2.202 -3.193 -6.078 1.00 0.00 O ATOM 43 CB TRP A 65 1.233 -4.587 -5.964 1.00 0.00 C ATOM 44 CG TRP A 65 1.958 -3.989 -4.814 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.377 -3.378 -3.764 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.394 -3.814 -4.659 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.349 -2.736 -3.052 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.618 -3.006 -3.513 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.520 -4.224 -5.395 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.903 -2.613 -3.112 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.819 -3.845 -5.003 1.00 0.00 C ATOM 52 CH2 TRP A 65 6.011 -3.040 -3.865 1.00 0.00 C ATOM 0 H TRP A 65 0.355 -1.956 -5.468 1.00 0.00 H new ATOM 0 HA TRP A 65 -0.090 -4.062 -7.553 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.842 -5.558 -5.660 1.00 0.00 H new ATOM 0 HB3 TRP A 65 1.947 -4.768 -6.767 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.324 -3.393 -3.526 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.155 -2.121 -2.262 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.387 -4.838 -6.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 5.039 -1.992 -2.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.672 -4.174 -5.579 1.00 0.00 H new ATOM 0 HH2 TRP A 65 7.009 -2.750 -3.570 1.00 0.00 H new ATOM 63 N GLY A 66 -1.428 -4.949 -4.960 1.00 0.00 N ATOM 64 CA GLY A 66 -2.687 -5.277 -4.286 1.00 0.00 C ATOM 65 C GLY A 66 -3.075 -4.344 -3.142 1.00 0.00 C ATOM 66 O GLY A 66 -3.817 -4.739 -2.251 1.00 0.00 O ATOM 0 H GLY A 66 -0.656 -5.557 -4.685 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.488 -5.272 -5.025 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.618 -6.293 -3.897 1.00 0.00 H new ATOM 70 N GLN A 67 -2.497 -3.150 -3.117 1.00 0.00 N ATOM 71 CA GLN A 67 -2.729 -2.103 -2.145 1.00 0.00 C ATOM 72 C GLN A 67 -3.531 -0.955 -2.773 1.00 0.00 C ATOM 73 O GLN A 67 -4.467 -0.442 -2.162 1.00 0.00 O ATOM 74 CB GLN A 67 -1.374 -1.632 -1.584 1.00 0.00 C ATOM 75 CG GLN A 67 -0.919 -2.416 -0.349 1.00 0.00 C ATOM 76 CD GLN A 67 -1.994 -2.339 0.727 1.00 0.00 C ATOM 77 OE1 GLN A 67 -2.426 -3.343 1.266 1.00 0.00 O ATOM 78 NE2 GLN A 67 -2.547 -1.154 0.939 1.00 0.00 N ATOM 0 H GLN A 67 -1.812 -2.875 -3.821 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.327 -2.485 -1.317 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.616 -1.723 -2.362 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.443 -0.575 -1.328 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.730 -3.456 -0.615 1.00 0.00 H new ATOM 0 HG3 GLN A 67 0.018 -2.008 0.029 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.170 -0.326 0.478 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -3.349 -1.070 1.563 1.00 0.00 H new ATOM 87 N PRO A 68 -3.159 -0.478 -3.969 1.00 0.00 N ATOM 88 CA PRO A 68 -4.099 0.143 -4.889 1.00 0.00 C ATOM 89 C PRO A 68 -5.109 -0.913 -5.373 1.00 0.00 C ATOM 90 O PRO A 68 -4.945 -2.099 -5.106 1.00 0.00 O ATOM 91 CB PRO A 68 -3.244 0.745 -6.015 1.00 0.00 C ATOM 92 CG PRO A 68 -1.919 -0.016 -5.933 1.00 0.00 C ATOM 93 CD PRO A 68 -1.814 -0.505 -4.493 1.00 0.00 C ATOM 0 HA PRO A 68 -4.697 0.933 -4.435 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.718 0.614 -6.988 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -3.097 1.816 -5.874 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -1.903 -0.852 -6.633 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.080 0.630 -6.189 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.398 -1.512 -4.451 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.154 0.137 -3.909 1.00 0.00 H new TER 101 PRO A 68