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= -0.713 X(o=-0.71,f=-0.87) USER MOD Single : A 67 GLN : amide:sc= -1.46 X(o=-1.5,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 61 -3.121 2.758 -2.336 1.00 0.00 N ATOM 2 CA HIS A 61 -1.883 2.789 -3.108 1.00 0.00 C ATOM 3 C HIS A 61 -0.605 2.706 -2.277 1.00 0.00 C ATOM 4 O HIS A 61 0.181 3.634 -2.113 1.00 0.00 O ATOM 5 CB HIS A 61 -1.856 3.924 -4.125 1.00 0.00 C ATOM 6 CG HIS A 61 -0.618 3.866 -4.992 1.00 0.00 C ATOM 7 ND1 HIS A 61 0.214 4.920 -5.294 1.00 0.00 N ATOM 8 CD2 HIS A 61 -0.002 2.722 -5.427 1.00 0.00 C ATOM 9 CE1 HIS A 61 1.303 4.418 -5.903 1.00 0.00 C ATOM 10 NE2 HIS A 61 1.214 3.081 -5.996 1.00 0.00 N ATOM 0 HA HIS A 61 -1.892 1.857 -3.674 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -2.744 3.870 -4.754 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -1.892 4.881 -3.604 1.00 0.00 H new ATOM 0 HD1 HIS A 61 0.037 5.904 -5.092 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -0.392 1.719 -5.343 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.132 5.007 -6.266 1.00 0.00 H new ATOM 18 N GLY A 62 -0.348 1.471 -1.890 1.00 0.00 N ATOM 19 CA GLY A 62 0.816 1.055 -1.136 1.00 0.00 C ATOM 20 C GLY A 62 2.013 0.668 -1.986 1.00 0.00 C ATOM 21 O GLY A 62 2.732 -0.222 -1.546 1.00 0.00 O ATOM 0 H GLY A 62 -0.975 0.696 -2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.108 1.865 -0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.542 0.207 -0.509 1.00 0.00 H new ATOM 25 N GLY A 63 2.183 1.198 -3.201 1.00 0.00 N ATOM 26 CA GLY A 63 3.396 0.999 -3.998 1.00 0.00 C ATOM 27 C GLY A 63 3.155 0.552 -5.438 1.00 0.00 C ATOM 28 O GLY A 63 3.971 0.883 -6.291 1.00 0.00 O ATOM 0 H GLY A 63 1.481 1.779 -3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.960 1.931 -4.012 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.021 0.256 -3.502 1.00 0.00 H new ATOM 32 N GLY A 64 2.053 -0.157 -5.729 1.00 0.00 N ATOM 33 CA GLY A 64 1.661 -0.396 -7.128 1.00 0.00 C ATOM 34 C GLY A 64 0.963 -1.724 -7.419 1.00 0.00 C ATOM 35 O GLY A 64 0.825 -2.091 -8.578 1.00 0.00 O ATOM 0 H GLY A 64 1.430 -0.567 -5.033 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.001 0.413 -7.441 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.555 -0.336 -7.749 1.00 0.00 H new ATOM 39 N TRP A 65 0.558 -2.467 -6.390 1.00 0.00 N ATOM 40 CA TRP A 65 0.244 -3.901 -6.479 1.00 0.00 C ATOM 41 C TRP A 65 -1.178 -4.168 -5.965 1.00 0.00 C ATOM 42 O TRP A 65 -2.128 -3.671 -6.555 1.00 0.00 O ATOM 43 CB TRP A 65 1.369 -4.686 -5.770 1.00 0.00 C ATOM 44 CG TRP A 65 2.022 -3.958 -4.649 1.00 0.00 C ATOM 45 CD1 TRP A 65 1.375 -3.217 -3.731 1.00 0.00 C ATOM 46 CD2 TRP A 65 3.445 -3.792 -4.383 1.00 0.00 C ATOM 47 NE1 TRP A 65 2.299 -2.520 -3.011 1.00 0.00 N ATOM 48 CE2 TRP A 65 3.595 -2.864 -3.320 1.00 0.00 C ATOM 49 CE3 TRP A 65 4.620 -4.316 -4.947 1.00 0.00 C ATOM 50 CZ2 TRP A 65 4.851 -2.474 -2.832 1.00 0.00 C ATOM 51 CZ3 TRP A 65 5.893 -3.946 -4.469 1.00 0.00 C ATOM 52 CH2 TRP A 65 6.007 -3.026 -3.411 1.00 0.00 C ATOM 0 H TRP A 65 0.435 -2.086 -5.452 1.00 0.00 H new ATOM 0 HA TRP A 65 0.225 -4.254 -7.510 1.00 0.00 H new ATOM 0 HB2 TRP A 65 0.957 -5.620 -5.388 1.00 0.00 H new ATOM 0 HB3 TRP A 65 2.129 -4.950 -6.506 1.00 0.00 H new ATOM 0 HD1 TRP A 65 0.305 -3.181 -3.589 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.055 -1.816 -2.315 1.00 0.00 H new ATOM 0 HE3 TRP A 65 4.546 -5.018 -5.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 4.929 -1.761 -2.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 6.781 -4.369 -4.915 1.00 0.00 H new ATOM 0 HH2 TRP A 65 6.983 -2.744 -3.044 1.00 0.00 H new ATOM 63 N GLY A 66 -1.353 -4.873 -4.843 1.00 0.00 N ATOM 64 CA GLY A 66 -2.679 -5.169 -4.288 1.00 0.00 C ATOM 65 C GLY A 66 -3.242 -4.051 -3.408 1.00 0.00 C ATOM 66 O GLY A 66 -4.446 -3.974 -3.200 1.00 0.00 O ATOM 0 H GLY A 66 -0.582 -5.254 -4.295 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -3.372 -5.358 -5.108 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -2.621 -6.086 -3.702 1.00 0.00 H new ATOM 70 N GLN A 67 -2.383 -3.169 -2.895 1.00 0.00 N ATOM 71 CA GLN A 67 -2.751 -2.055 -2.036 1.00 0.00 C ATOM 72 C GLN A 67 -3.517 -0.956 -2.805 1.00 0.00 C ATOM 73 O GLN A 67 -4.411 -0.345 -2.227 1.00 0.00 O ATOM 74 CB GLN A 67 -1.506 -1.489 -1.342 1.00 0.00 C ATOM 75 CG GLN A 67 -0.938 -2.327 -0.184 1.00 0.00 C ATOM 76 CD GLN A 67 -0.430 -3.707 -0.593 1.00 0.00 C ATOM 77 OE1 GLN A 67 -1.180 -4.642 -0.816 1.00 0.00 O ATOM 78 NE2 GLN A 67 0.863 -3.853 -0.795 1.00 0.00 N ATOM 0 H GLN A 67 -1.380 -3.217 -3.075 1.00 0.00 H new ATOM 0 HA GLN A 67 -3.433 -2.432 -1.274 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.724 -1.363 -2.090 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -1.747 -0.496 -0.962 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.121 -1.775 0.280 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.712 -2.448 0.574 1.00 0.00 H new ATOM 0 HE21 GLN A 67 1.499 -3.077 -0.611 1.00 0.00 H new ATOM 0 HE22 GLN A 67 1.229 -4.742 -1.135 1.00 0.00 H new ATOM 87 N PRO A 68 -3.185 -0.613 -4.065 1.00 0.00 N ATOM 88 CA PRO A 68 -4.054 0.204 -4.913 1.00 0.00 C ATOM 89 C PRO A 68 -5.247 -0.619 -5.444 1.00 0.00 C ATOM 90 O PRO A 68 -5.384 -0.808 -6.653 1.00 0.00 O ATOM 91 CB PRO A 68 -3.134 0.747 -6.018 1.00 0.00 C ATOM 92 CG PRO A 68 -2.043 -0.311 -6.142 1.00 0.00 C ATOM 93 CD PRO A 68 -1.938 -0.919 -4.751 1.00 0.00 C ATOM 0 HA PRO A 68 -4.522 1.027 -4.374 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -3.672 0.878 -6.957 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -2.719 1.719 -5.750 1.00 0.00 H new ATOM 0 HG2 PRO A 68 -2.304 -1.064 -6.885 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -1.096 0.130 -6.454 1.00 0.00 H new ATOM 0 HD2 PRO A 68 -1.783 -1.996 -4.810 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -1.087 -0.504 -4.211 1.00 0.00 H new TER 101 PRO A 68