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= -0.108 X(o=-0.11,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.512 21.611 20.523 1.00 0.00 N ATOM 51 CA GLN A 5 24.716 22.155 19.833 1.00 0.00 C ATOM 52 C GLN A 5 24.971 21.234 18.660 1.00 0.00 C ATOM 53 O GLN A 5 25.203 20.066 18.882 1.00 0.00 O ATOM 54 CB GLN A 5 25.963 22.131 20.699 1.00 0.00 C ATOM 55 CG GLN A 5 26.056 23.369 21.562 1.00 0.00 C ATOM 56 CD GLN A 5 24.960 23.495 22.618 1.00 0.00 C ATOM 57 OE1 GLN A 5 25.138 23.104 23.752 1.00 0.00 O ATOM 58 NE2 GLN A 5 23.812 24.021 22.346 1.00 0.00 N ATOM 0 HA GLN A 5 24.525 23.193 19.562 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.952 21.244 21.332 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.847 22.059 20.065 1.00 0.00 H new ATOM 0 HG2 GLN A 5 27.025 23.375 22.061 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.024 24.248 20.918 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.618 24.364 21.405 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.099 24.094 23.072 1.00 0.00 H new ATOM 67 N PRO A 6 24.942 21.725 17.454 1.00 0.00 N ATOM 68 CA PRO A 6 24.968 20.826 16.285 1.00 0.00 C ATOM 69 C PRO A 6 26.383 20.279 16.033 1.00 0.00 C ATOM 70 O PRO A 6 26.718 19.826 14.955 1.00 0.00 O ATOM 71 CB PRO A 6 24.382 21.692 15.174 1.00 0.00 C ATOM 72 CG PRO A 6 24.495 23.187 15.622 1.00 0.00 C ATOM 73 CD PRO A 6 24.883 23.171 17.111 1.00 0.00 C ATOM 0 HA PRO A 6 24.389 19.909 16.396 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.921 21.531 14.240 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.341 21.426 14.991 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.245 23.713 15.032 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.550 23.709 15.473 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.843 23.660 17.278 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.147 23.696 17.720 1.00 0.00 H new ATOM 81 N TRP A 7 27.195 20.361 17.052 1.00 0.00 N ATOM 82 CA TRP A 7 28.590 19.850 16.952 1.00 0.00 C ATOM 83 C TRP A 7 28.764 18.845 18.081 1.00 0.00 C ATOM 84 O TRP A 7 29.827 18.282 18.240 1.00 0.00 O ATOM 85 CB TRP A 7 29.592 20.993 17.133 1.00 0.00 C ATOM 86 CG TRP A 7 29.813 21.430 18.592 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.606 20.786 19.475 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.320 22.522 19.185 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.541 21.549 20.555 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.789 22.634 20.483 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.462 23.457 18.664 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.398 23.716 21.264 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.060 24.538 19.430 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.532 24.676 20.735 1.00 0.00 C ATOM 0 H TRP A 7 26.949 20.764 17.956 1.00 0.00 H new ATOM 0 HA TRP A 7 28.767 19.398 15.976 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.550 20.689 16.710 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.249 21.853 16.558 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.160 19.870 19.334 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.049 21.310 21.406 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.099 23.349 17.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.763 23.814 22.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.383 25.272 19.018 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.229 25.522 21.334 1.00 0.00 H new