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= -1.04 X(o=-1,f=-1.5) USER MOD Single : A 67 GLN : amide:sc= -1.59 K(o=-1.6,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.349 3.225 -2.336 1.00 0.00 N ATOM 2 CA HIS A 61 -2.037 2.951 -2.893 1.00 0.00 C ATOM 3 C HIS A 61 -1.133 2.317 -1.827 1.00 0.00 C ATOM 4 O HIS A 61 -1.637 1.765 -0.850 1.00 0.00 O ATOM 5 CB HIS A 61 -1.461 4.176 -3.619 1.00 0.00 C ATOM 6 CG HIS A 61 -0.552 3.844 -4.777 1.00 0.00 C ATOM 7 ND1 HIS A 61 -0.042 4.762 -5.661 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.135 2.605 -5.184 1.00 0.00 C ATOM 9 CE1 HIS A 61 0.664 4.088 -6.584 1.00 0.00 C ATOM 10 NE2 HIS A 61 0.616 2.766 -6.345 1.00 0.00 N ATOM 0 HA HIS A 61 -2.115 2.204 -3.683 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.286 4.788 -3.984 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -0.908 4.782 -2.901 1.00 0.00 H new ATOM 0 HD1 HIS A 61 -0.175 5.773 -5.624 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.351 1.668 -4.691 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.197 4.545 -7.405 1.00 0.00 H new ATOM 18 N GLY A 62 0.178 2.243 -2.059 1.00 0.00 N ATOM 19 CA GLY A 62 1.030 1.384 -1.241 1.00 0.00 C ATOM 20 C GLY A 62 2.214 0.782 -1.975 1.00 0.00 C ATOM 21 O GLY A 62 2.880 -0.063 -1.390 1.00 0.00 O ATOM 0 H GLY A 62 0.665 2.758 -2.793 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.400 1.962 -0.395 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.423 0.575 -0.833 1.00 0.00 H new ATOM 25 N GLY A 63 2.441 1.126 -3.245 1.00 0.00 N ATOM 26 CA GLY A 63 3.544 0.606 -4.036 1.00 0.00 C ATOM 27 C GLY A 63 3.166 0.556 -5.504 1.00 0.00 C ATOM 28 O GLY A 63 3.784 1.231 -6.327 1.00 0.00 O ATOM 0 H GLY A 63 1.851 1.784 -3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.424 1.235 -3.902 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.810 -0.392 -3.688 1.00 0.00 H new ATOM 32 N GLY A 64 2.131 -0.237 -5.801 1.00 0.00 N ATOM 33 CA GLY A 64 1.630 -0.421 -7.161 1.00 0.00 C ATOM 34 C GLY A 64 1.179 -1.849 -7.449 1.00 0.00 C ATOM 35 O GLY A 64 1.297 -2.318 -8.580 1.00 0.00 O ATOM 0 H GLY A 64 1.617 -0.770 -5.099 1.00 0.00 H new ATOM 0 HA2 GLY A 64 0.793 0.258 -7.328 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.411 -0.144 -7.869 1.00 0.00 H new ATOM 39 N TRP A 65 0.690 -2.552 -6.427 1.00 0.00 N ATOM 40 CA TRP A 65 0.440 -3.990 -6.436 1.00 0.00 C ATOM 41 C TRP A 65 -0.999 -4.251 -5.983 1.00 0.00 C ATOM 42 O TRP A 65 -1.912 -3.780 -6.648 1.00 0.00 O ATOM 43 CB TRP A 65 1.540 -4.667 -5.601 1.00 0.00 C ATOM 44 CG TRP A 65 2.087 -3.890 -4.455 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.365 -3.145 -3.598 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.482 -3.729 -4.065 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.217 -2.523 -2.732 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.535 -2.866 -2.940 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.707 -4.220 -4.555 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.744 -2.515 -2.321 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.930 -3.872 -3.951 1.00 0.00 C ATOM 52 CH2 TRP A 65 5.949 -3.025 -2.829 1.00 0.00 C ATOM 0 H TRP A 65 0.449 -2.117 -5.537 1.00 0.00 H new ATOM 0 HA TRP A 65 0.503 -4.431 -7.431 1.00 0.00 H new ATOM 0 HB2 TRP A 65 1.144 -5.607 -5.216 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.366 -4.918 -6.267 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.289 -3.054 -3.596 1.00 0.00 H new ATOM 0 HE1 TRP A 65 1.911 -1.873 -2.008 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.709 -4.877 -5.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.748 -1.859 -1.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.857 -4.257 -4.351 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.887 -2.768 -2.360 1.00 0.00 H new ATOM 63 N GLY A 66 -1.227 -4.923 -4.847 1.00 0.00 N ATOM 64 CA GLY A 66 -2.584 -5.268 -4.412 1.00 0.00 C ATOM 65 C GLY A 66 -3.287 -4.156 -3.627 1.00 0.00 C ATOM 66 O GLY A 66 -4.506 -4.039 -3.685 1.00 0.00 O ATOM 0 H GLY A 66 -0.491 -5.237 -4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.184 -5.515 -5.288 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.539 -6.164 -3.793 1.00 0.00 H new ATOM 70 N GLN A 67 -2.517 -3.324 -2.917 1.00 0.00 N ATOM 71 CA GLN A 67 -2.975 -2.205 -2.087 1.00 0.00 C ATOM 72 C GLN A 67 -3.843 -1.179 -2.832 1.00 0.00 C ATOM 73 O GLN A 67 -4.857 -0.759 -2.283 1.00 0.00 O ATOM 74 CB GLN A 67 -1.774 -1.494 -1.431 1.00 0.00 C ATOM 75 CG GLN A 67 -1.144 -2.198 -0.222 1.00 0.00 C ATOM 76 CD GLN A 67 -0.962 -3.680 -0.516 1.00 0.00 C ATOM 77 OE1 GLN A 67 -0.075 -4.091 -1.244 1.00 0.00 O ATOM 78 NE2 GLN A 67 -1.931 -4.491 -0.155 1.00 0.00 N ATOM 0 H GLN A 67 -1.501 -3.419 -2.906 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.616 -2.650 -1.326 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -1.002 -1.358 -2.188 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -2.094 -0.500 -1.119 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.181 -1.745 0.011 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.778 -2.068 0.655 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.677 -4.155 0.454 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -1.937 -5.457 -0.484 1.00 0.00 H new ATOM 87 N PRO A 68 -3.451 -0.710 -4.028 1.00 0.00 N ATOM 88 CA PRO A 68 -4.215 0.274 -4.768 1.00 0.00 C ATOM 89 C PRO A 68 -5.530 -0.315 -5.287 1.00 0.00 C ATOM 90 O PRO A 68 -6.554 0.364 -5.203 1.00 0.00 O ATOM 91 CB PRO A 68 -3.304 0.766 -5.895 1.00 0.00 C ATOM 92 CG PRO A 68 -2.175 -0.261 -6.000 1.00 0.00 C ATOM 93 CD PRO A 68 -2.308 -1.160 -4.785 1.00 0.00 C ATOM 0 HA PRO A 68 -4.512 1.109 -4.133 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.851 0.842 -6.835 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.910 1.758 -5.674 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.257 -0.837 -6.922 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.202 0.230 -6.017 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -2.436 -2.199 -5.090 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.405 -1.116 -4.176 1.00 0.00 H new TER 101 PRO A 68