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= -3.09! C(o=-3.1!,f=-4.9!) USER MOD Single : A 67 GLN : amide:sc= -1.1 K(o=-1.1,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.385 3.200 -2.430 1.00 0.00 N ATOM 2 CA HIS A 61 -2.010 2.978 -2.849 1.00 0.00 C ATOM 3 C HIS A 61 -1.147 2.343 -1.744 1.00 0.00 C ATOM 4 O HIS A 61 -1.655 1.885 -0.725 1.00 0.00 O ATOM 5 CB HIS A 61 -1.427 4.258 -3.480 1.00 0.00 C ATOM 6 CG HIS A 61 -0.173 4.033 -4.286 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.911 4.882 -4.347 1.00 0.00 N ATOM 8 CD2 HIS A 61 0.163 2.880 -4.944 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.884 4.249 -5.026 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.478 3.016 -5.372 1.00 0.00 N ATOM 0 HA HIS A 61 -2.001 2.225 -3.637 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.183 4.710 -4.123 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.213 4.975 -2.688 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.965 5.820 -3.949 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.476 2.023 -5.101 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.851 4.670 -5.259 1.00 0.00 H new ATOM 18 N GLY A 62 0.152 2.164 -2.006 1.00 0.00 N ATOM 19 CA GLY A 62 1.014 1.296 -1.215 1.00 0.00 C ATOM 20 C GLY A 62 2.156 0.643 -1.992 1.00 0.00 C ATOM 21 O GLY A 62 2.749 -0.282 -1.452 1.00 0.00 O ATOM 0 H GLY A 62 0.633 2.623 -2.780 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.437 1.877 -0.396 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.403 0.512 -0.767 1.00 0.00 H new ATOM 25 N GLY A 63 2.437 1.040 -3.241 1.00 0.00 N ATOM 26 CA GLY A 63 3.600 0.581 -4.000 1.00 0.00 C ATOM 27 C GLY A 63 3.273 0.238 -5.451 1.00 0.00 C ATOM 28 O GLY A 63 4.132 0.414 -6.305 1.00 0.00 O ATOM 0 H GLY A 63 1.852 1.698 -3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.367 1.355 -3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.021 -0.298 -3.512 1.00 0.00 H new ATOM 32 N GLY A 64 2.036 -0.183 -5.744 1.00 0.00 N ATOM 33 CA GLY A 64 1.550 -0.300 -7.127 1.00 0.00 C ATOM 34 C GLY A 64 0.842 -1.617 -7.443 1.00 0.00 C ATOM 35 O GLY A 64 0.631 -1.926 -8.608 1.00 0.00 O ATOM 0 H GLY A 64 1.349 -0.450 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 64 0.865 0.523 -7.328 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.395 -0.185 -7.806 1.00 0.00 H new ATOM 39 N TRP A 65 0.494 -2.408 -6.425 1.00 0.00 N ATOM 40 CA TRP A 65 0.242 -3.845 -6.561 1.00 0.00 C ATOM 41 C TRP A 65 -1.121 -4.228 -5.965 1.00 0.00 C ATOM 42 O TRP A 65 -2.149 -3.894 -6.546 1.00 0.00 O ATOM 43 CB TRP A 65 1.457 -4.584 -5.955 1.00 0.00 C ATOM 44 CG TRP A 65 2.089 -3.929 -4.775 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.426 -3.310 -3.786 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.511 -3.735 -4.492 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.319 -2.707 -2.954 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.622 -2.982 -3.290 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.703 -4.107 -5.130 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.869 -2.651 -2.721 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.962 -3.774 -4.581 1.00 0.00 C ATOM 52 CH2 TRP A 65 6.037 -3.052 -3.377 1.00 0.00 C ATOM 0 H TRP A 65 0.378 -2.065 -5.472 1.00 0.00 H new ATOM 0 HA TRP A 65 0.157 -4.148 -7.605 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.142 -5.586 -5.665 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.213 -4.699 -6.732 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.353 -3.293 -3.669 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.050 -2.116 -2.167 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.658 -4.658 -6.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.921 -2.098 -1.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.868 -4.075 -5.087 1.00 0.00 H new ATOM 0 HH2 TRP A 65 7.001 -2.806 -2.957 1.00 0.00 H new ATOM 63 N GLY A 66 -1.166 -4.864 -4.789 1.00 0.00 N ATOM 64 CA GLY A 66 -2.417 -5.305 -4.179 1.00 0.00 C ATOM 65 C GLY A 66 -3.110 -4.203 -3.379 1.00 0.00 C ATOM 66 O GLY A 66 -4.320 -4.249 -3.196 1.00 0.00 O ATOM 0 H GLY A 66 -0.337 -5.085 -4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.091 -5.659 -4.959 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.217 -6.152 -3.523 1.00 0.00 H new ATOM 70 N GLN A 67 -2.367 -3.209 -2.886 1.00 0.00 N ATOM 71 CA GLN A 67 -2.919 -2.102 -2.107 1.00 0.00 C ATOM 72 C GLN A 67 -3.812 -1.168 -2.947 1.00 0.00 C ATOM 73 O GLN A 67 -4.909 -0.857 -2.498 1.00 0.00 O ATOM 74 CB GLN A 67 -1.805 -1.302 -1.418 1.00 0.00 C ATOM 75 CG GLN A 67 -1.232 -1.953 -0.158 1.00 0.00 C ATOM 76 CD GLN A 67 -0.727 -3.353 -0.451 1.00 0.00 C ATOM 77 OE1 GLN A 67 0.317 -3.532 -1.052 1.00 0.00 O ATOM 78 NE2 GLN A 67 -1.523 -4.374 -0.211 1.00 0.00 N ATOM 0 H GLN A 67 -1.357 -3.151 -3.018 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.555 -2.551 -1.344 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.995 -1.147 -2.130 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -2.193 -0.317 -1.157 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.417 -1.343 0.232 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.999 -1.994 0.616 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.399 -4.231 0.292 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -1.264 -5.308 -0.528 1.00 0.00 H new ATOM 87 N PRO A 68 -3.362 -0.683 -4.121 1.00 0.00 N ATOM 88 CA PRO A 68 -4.148 0.211 -4.959 1.00 0.00 C ATOM 89 C PRO A 68 -5.337 -0.495 -5.619 1.00 0.00 C ATOM 90 O PRO A 68 -6.347 0.160 -5.862 1.00 0.00 O ATOM 91 CB PRO A 68 -3.176 0.771 -6.002 1.00 0.00 C ATOM 92 CG PRO A 68 -2.003 -0.213 -6.038 1.00 0.00 C ATOM 93 CD PRO A 68 -2.124 -1.046 -4.775 1.00 0.00 C ATOM 0 HA PRO A 68 -4.594 1.005 -4.359 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.652 0.850 -6.979 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.841 1.772 -5.729 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.047 -0.842 -6.927 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.050 0.315 -6.068 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -2.117 -2.109 -5.017 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.276 -0.864 -4.115 1.00 0.00 H new TER 101 PRO A 68