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= -0.956 X(o=-0.96,f=-0.94) USER MOD Single : A 67 GLN : amide:sc= -1.3 K(o=-1.3,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.027 2.778 -2.528 1.00 0.00 N ATOM 2 CA HIS A 61 -1.846 2.869 -3.377 1.00 0.00 C ATOM 3 C HIS A 61 -0.525 2.631 -2.637 1.00 0.00 C ATOM 4 O HIS A 61 0.491 3.270 -2.893 1.00 0.00 O ATOM 5 CB HIS A 61 -1.857 4.116 -4.269 1.00 0.00 C ATOM 6 CG HIS A 61 -1.084 3.924 -5.560 1.00 0.00 C ATOM 7 ND1 HIS A 61 -1.218 4.694 -6.692 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.220 2.902 -5.871 1.00 0.00 C ATOM 9 CE1 HIS A 61 -0.459 4.149 -7.657 1.00 0.00 C ATOM 10 NE2 HIS A 61 0.158 3.045 -7.204 1.00 0.00 N ATOM 0 HA HIS A 61 -1.909 2.024 -4.063 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.888 4.379 -4.504 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.432 4.955 -3.718 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -1.793 5.532 -6.783 1.00 0.00 H new ATOM 0 HD2 HIS A 61 0.109 2.123 -5.199 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -0.359 4.543 -8.657 1.00 0.00 H new ATOM 18 N GLY A 62 -0.509 1.596 -1.803 1.00 0.00 N ATOM 19 CA GLY A 62 0.653 1.045 -1.116 1.00 0.00 C ATOM 20 C GLY A 62 1.756 0.445 -1.974 1.00 0.00 C ATOM 21 O GLY A 62 2.233 -0.630 -1.619 1.00 0.00 O ATOM 0 H GLY A 62 -1.363 1.087 -1.575 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.092 1.837 -0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.304 0.274 -0.429 1.00 0.00 H new ATOM 25 N GLY A 63 2.136 1.061 -3.085 1.00 0.00 N ATOM 26 CA GLY A 63 3.350 0.760 -3.836 1.00 0.00 C ATOM 27 C GLY A 63 3.088 0.568 -5.324 1.00 0.00 C ATOM 28 O GLY A 63 3.853 1.078 -6.134 1.00 0.00 O ATOM 0 H GLY A 63 1.588 1.812 -3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.067 1.569 -3.699 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.808 -0.143 -3.432 1.00 0.00 H new ATOM 32 N GLY A 64 2.007 -0.134 -5.684 1.00 0.00 N ATOM 33 CA GLY A 64 1.659 -0.317 -7.096 1.00 0.00 C ATOM 34 C GLY A 64 0.844 -1.569 -7.424 1.00 0.00 C ATOM 35 O GLY A 64 0.658 -1.872 -8.596 1.00 0.00 O ATOM 0 H GLY A 64 1.367 -0.579 -5.026 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.098 0.556 -7.428 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.581 -0.344 -7.677 1.00 0.00 H new ATOM 39 N TRP A 65 0.384 -2.328 -6.425 1.00 0.00 N ATOM 40 CA TRP A 65 -0.019 -3.726 -6.626 1.00 0.00 C ATOM 41 C TRP A 65 -1.326 -4.040 -5.876 1.00 0.00 C ATOM 42 O TRP A 65 -2.352 -3.413 -6.138 1.00 0.00 O ATOM 43 CB TRP A 65 1.197 -4.590 -6.226 1.00 0.00 C ATOM 44 CG TRP A 65 2.013 -4.022 -5.114 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.498 -3.478 -3.998 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.445 -3.757 -5.070 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.473 -2.774 -3.361 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.716 -2.966 -3.919 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.534 -4.094 -5.896 1.00 0.00 C ATOM 50 CZ2 TRP A 65 5.010 -2.538 -3.593 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.842 -3.678 -5.588 1.00 0.00 C ATOM 52 CH2 TRP A 65 6.075 -2.902 -4.437 1.00 0.00 C ATOM 0 H TRP A 65 0.281 -1.998 -5.465 1.00 0.00 H new ATOM 0 HA TRP A 65 -0.269 -3.947 -7.664 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.845 -5.579 -5.934 1.00 0.00 H new ATOM 0 HB3 TRP A 65 1.836 -4.724 -7.099 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.477 -3.583 -3.662 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.301 -2.170 -2.557 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.362 -4.684 -6.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 5.186 -1.940 -2.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.664 -3.953 -6.232 1.00 0.00 H new ATOM 0 HH2 TRP A 65 7.079 -2.584 -4.200 1.00 0.00 H new ATOM 63 N GLY A 66 -1.305 -4.948 -4.895 1.00 0.00 N ATOM 64 CA GLY A 66 -2.486 -5.358 -4.132 1.00 0.00 C ATOM 65 C GLY A 66 -3.000 -4.297 -3.156 1.00 0.00 C ATOM 66 O GLY A 66 -4.023 -4.509 -2.515 1.00 0.00 O ATOM 0 H GLY A 66 -0.452 -5.426 -4.605 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.285 -5.613 -4.829 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.248 -6.264 -3.575 1.00 0.00 H new ATOM 70 N GLN A 67 -2.311 -3.161 -3.037 1.00 0.00 N ATOM 71 CA GLN A 67 -2.623 -2.075 -2.136 1.00 0.00 C ATOM 72 C GLN A 67 -3.398 -0.947 -2.836 1.00 0.00 C ATOM 73 O GLN A 67 -4.387 -0.476 -2.284 1.00 0.00 O ATOM 74 CB GLN A 67 -1.344 -1.569 -1.486 1.00 0.00 C ATOM 75 CG GLN A 67 -0.785 -2.482 -0.393 1.00 0.00 C ATOM 76 CD GLN A 67 0.173 -3.531 -0.932 1.00 0.00 C ATOM 77 OE1 GLN A 67 -0.207 -4.479 -1.604 1.00 0.00 O ATOM 78 NE2 GLN A 67 1.460 -3.323 -0.750 1.00 0.00 N ATOM 0 H GLN A 67 -1.481 -2.974 -3.599 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.284 -2.452 -1.356 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.585 -1.440 -2.258 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.533 -0.585 -1.058 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.270 -1.875 0.352 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.611 -2.979 0.116 1.00 0.00 H new ATOM 0 HE21 GLN A 67 1.774 -2.531 -0.189 1.00 0.00 H new ATOM 0 HE22 GLN A 67 2.143 -3.953 -1.170 1.00 0.00 H new ATOM 87 N PRO A 68 -2.993 -0.476 -4.034 1.00 0.00 N ATOM 88 CA PRO A 68 -3.901 0.282 -4.890 1.00 0.00 C ATOM 89 C PRO A 68 -5.112 -0.578 -5.251 1.00 0.00 C ATOM 90 O PRO A 68 -6.240 -0.154 -5.012 1.00 0.00 O ATOM 91 CB PRO A 68 -3.101 0.729 -6.117 1.00 0.00 C ATOM 92 CG PRO A 68 -1.846 -0.137 -6.097 1.00 0.00 C ATOM 93 CD PRO A 68 -1.693 -0.644 -4.664 1.00 0.00 C ATOM 0 HA PRO A 68 -4.294 1.165 -4.386 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.669 0.582 -7.035 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.852 1.789 -6.063 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -1.937 -0.969 -6.795 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -0.972 0.439 -6.400 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.387 -1.690 -4.652 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.927 -0.081 -4.131 1.00 0.00 H new TER 101 PRO A 68