USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 25 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 5 GLN : amide:sc= -0.557 K(o=-0.56,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.610 21.178 19.089 1.00 0.00 N ATOM 60 CA GLN A 5 25.848 21.342 18.272 1.00 0.00 C ATOM 61 C GLN A 5 26.988 20.356 18.537 1.00 0.00 C ATOM 62 O GLN A 5 26.878 19.565 19.437 1.00 0.00 O ATOM 63 CB GLN A 5 26.401 22.823 18.472 1.00 0.00 C ATOM 64 CG GLN A 5 25.863 23.495 19.761 1.00 0.00 C ATOM 65 CD GLN A 5 26.308 22.647 20.959 1.00 0.00 C ATOM 66 OE1 GLN A 5 27.441 22.216 21.012 1.00 0.00 O ATOM 67 NE2 GLN A 5 25.466 22.389 21.915 1.00 0.00 N ATOM 0 HA GLN A 5 25.531 21.130 17.251 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.490 22.798 18.508 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.125 23.429 17.609 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.247 24.511 19.850 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.776 23.567 19.728 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.514 22.752 21.868 1.00 0.00 H new ATOM 0 HE22 GLN A 5 25.757 21.823 22.712 1.00 0.00 H new ATOM 76 N PRO A 6 28.043 20.389 17.742 1.00 0.00 N ATOM 77 CA PRO A 6 29.239 19.524 17.938 1.00 0.00 C ATOM 78 C PRO A 6 30.143 19.861 19.112 1.00 0.00 C ATOM 79 O PRO A 6 30.513 19.031 19.907 1.00 0.00 O ATOM 80 CB PRO A 6 29.985 19.590 16.621 1.00 0.00 C ATOM 81 CG PRO A 6 29.441 20.821 15.825 1.00 0.00 C ATOM 82 CD PRO A 6 28.169 21.286 16.544 1.00 0.00 C ATOM 0 HA PRO A 6 28.903 18.523 18.208 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.057 19.690 16.794 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.838 18.672 16.052 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.182 21.620 15.795 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.224 20.548 14.792 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.245 22.332 16.842 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.297 21.202 15.896 1.00 0.00 H new ATOM 90 N TRP A 7 30.509 21.107 19.137 1.00 0.00 N ATOM 91 CA TRP A 7 31.411 21.625 20.217 1.00 0.00 C ATOM 92 C TRP A 7 30.943 21.605 21.679 1.00 0.00 C ATOM 93 O TRP A 7 30.844 22.614 22.318 1.00 0.00 O ATOM 94 CB TRP A 7 31.856 23.087 19.802 1.00 0.00 C ATOM 95 CG TRP A 7 30.718 24.113 19.722 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.886 24.188 18.709 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.376 25.051 20.676 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.057 25.167 19.064 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.266 25.744 20.201 1.00 0.00 C ATOM 100 CE3 TRP A 7 30.915 25.386 21.925 1.00 0.00 C ATOM 101 CZ2 TRP A 7 28.736 26.774 20.997 1.00 0.00 C ATOM 102 CZ3 TRP A 7 30.369 26.402 22.685 1.00 0.00 C ATOM 103 CH2 TRP A 7 29.274 27.086 22.216 1.00 0.00 C ATOM 0 H TRP A 7 30.222 21.804 18.450 1.00 0.00 H new ATOM 0 HA TRP A 7 32.219 20.895 20.256 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.596 23.443 20.519 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.350 23.038 18.832 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.877 23.597 17.805 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.285 25.451 18.461 1.00 0.00 H new ATOM 0 HE3 TRP A 7 31.770 24.842 22.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 27.884 27.332 20.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 30.800 26.657 23.642 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.836 27.873 22.812 1.00 0.00 H new