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= -1.16 X(o=-1.2,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.455 21.508 20.600 1.00 0.00 N ATOM 51 CA GLN A 5 24.662 21.974 19.868 1.00 0.00 C ATOM 52 C GLN A 5 24.870 21.040 18.703 1.00 0.00 C ATOM 53 O GLN A 5 25.106 19.868 18.913 1.00 0.00 O ATOM 54 CB GLN A 5 25.924 21.904 20.712 1.00 0.00 C ATOM 55 CG GLN A 5 25.955 23.030 21.716 1.00 0.00 C ATOM 56 CD GLN A 5 24.781 22.999 22.699 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.145 24.002 22.948 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.460 21.884 23.285 1.00 0.00 N ATOM 0 HA GLN A 5 24.496 23.011 19.577 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.969 20.946 21.230 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.802 21.959 20.068 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.889 22.983 22.275 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.949 23.982 21.184 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.986 21.033 23.085 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.682 21.860 23.945 1.00 0.00 H new ATOM 67 N PRO A 6 24.808 21.527 17.497 1.00 0.00 N ATOM 68 CA PRO A 6 24.856 20.620 16.337 1.00 0.00 C ATOM 69 C PRO A 6 26.283 20.115 16.081 1.00 0.00 C ATOM 70 O PRO A 6 26.589 19.586 15.023 1.00 0.00 O ATOM 71 CB PRO A 6 24.236 21.450 15.205 1.00 0.00 C ATOM 72 CG PRO A 6 24.257 22.950 15.660 1.00 0.00 C ATOM 73 CD PRO A 6 24.678 22.963 17.152 1.00 0.00 C ATOM 0 HA PRO A 6 24.302 19.690 16.469 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.800 21.321 14.281 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.216 21.124 15.004 1.00 0.00 H new ATOM 0 HG2 PRO A 6 24.958 23.527 15.056 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.275 23.406 15.532 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.618 23.496 17.298 1.00 0.00 H new ATOM 0 HD3 PRO A 6 23.932 23.458 17.774 1.00 0.00 H new ATOM 81 N TRP A 7 27.125 20.306 17.059 1.00 0.00 N ATOM 82 CA TRP A 7 28.536 19.847 16.934 1.00 0.00 C ATOM 83 C TRP A 7 28.764 18.851 18.067 1.00 0.00 C ATOM 84 O TRP A 7 29.824 18.262 18.168 1.00 0.00 O ATOM 85 CB TRP A 7 29.482 21.051 17.077 1.00 0.00 C ATOM 86 CG TRP A 7 29.732 21.447 18.544 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.566 20.789 19.375 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.219 22.491 19.210 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.503 21.490 20.489 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.716 22.548 20.503 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.316 23.427 18.762 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.310 23.567 21.349 1.00 0.00 C ATOM 93 CZ3 TRP A 7 27.900 24.445 19.604 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.400 24.518 20.901 1.00 0.00 C ATOM 0 H TRP A 7 26.895 20.762 17.942 1.00 0.00 H new ATOM 0 HA TRP A 7 28.729 19.385 15.966 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.435 20.816 16.602 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.061 21.903 16.543 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.146 19.900 19.175 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.044 21.224 21.312 1.00 0.00 H new ATOM 0 HE3 TRP A 7 27.932 23.368 17.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.700 23.623 22.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.190 25.180 19.255 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.081 25.313 21.559 1.00 0.00 H new