USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 49 hydrogens (10 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 NoAdj-H: A 4 DTR HN2 : A 4 DTR N : A 3 PRO C :(H bumps) USER MOD NoAdj-H: A 4 DTR H : A 4 DTR N : A 3 PRO C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -142:sc= 0.0639 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.732 0.304 -0.013 1.00 3.12 N ATOM 2 CA GLY A 1 2.053 0.455 -0.594 1.00 44.40 C ATOM 3 C GLY A 1 2.211 1.763 -1.344 1.00 14.20 C ATOM 4 O GLY A 1 1.386 2.668 -1.209 1.00 60.23 O ATOM 0 H1 GLY A 1 0.812 -0.153 0.918 1.00 3.12 H new ATOM 0 H2 GLY A 1 0.292 1.240 0.098 1.00 3.12 H new ATOM 0 H3 GLY A 1 0.143 -0.283 -0.638 1.00 3.12 H new ATOM 0 HA2 GLY A 1 2.802 0.400 0.196 1.00 44.40 H new ATOM 0 HA3 GLY A 1 2.245 -0.375 -1.274 1.00 44.40 H new ATOM 8 N CYS A 2 3.273 1.866 -2.136 1.00 30.45 N ATOM 9 CA CYS A 2 3.538 3.073 -2.909 1.00 32.05 C ATOM 10 C CYS A 2 4.137 2.727 -4.269 1.00 11.52 C ATOM 11 O CYS A 2 4.718 1.660 -4.466 1.00 75.12 O ATOM 12 CB CYS A 2 4.486 3.997 -2.141 1.00 54.14 C ATOM 13 SG CYS A 2 3.650 5.360 -1.268 1.00 31.23 S ATOM 0 H CYS A 2 3.965 1.127 -2.259 1.00 30.45 H new ATOM 0 HA CYS A 2 2.591 3.588 -3.070 1.00 32.05 H new ATOM 0 HB2 CYS A 2 5.046 3.405 -1.417 1.00 54.14 H new ATOM 0 HB3 CYS A 2 5.211 4.417 -2.838 1.00 54.14 H new ATOM 18 N PRO A 3 3.994 3.652 -5.230 1.00 72.32 N ATOM 19 CA PRO A 3 3.304 4.926 -5.007 1.00 61.10 C ATOM 20 C PRO A 3 1.787 4.781 -5.059 1.00 61.22 C ATOM 21 O PRO A 3 1.296 3.758 -5.536 1.00 5.35 O ATOM 22 CB PRO A 3 3.797 5.803 -6.160 1.00 44.04 C ATOM 23 CG PRO A 3 5.065 5.162 -6.608 1.00 64.04 C ATOM 24 CD PRO A 3 4.494 3.524 -6.609 1.00 73.24 C ATOM 0 HA PRO A 3 3.516 5.337 -4.020 1.00 61.10 H new ATOM 0 HB2 PRO A 3 3.066 5.842 -6.968 1.00 44.04 H new ATOM 0 HB3 PRO A 3 3.966 6.829 -5.833 1.00 44.04 H new ATOM 0 HG2 PRO A 3 5.393 5.502 -7.590 1.00 64.04 H new ATOM 0 HG3 PRO A 3 5.895 5.326 -5.920 1.00 64.04 H new ATOM 0 HD2 PRO A 3 3.724 3.315 -7.351 1.00 73.24 H new ATOM 0 HD3 PRO A 3 5.274 2.774 -6.739 1.00 73.24 H new HETATM 32 N DTR A 4 1.085 5.795 -4.575 1.00 21.33 N HETATM 33 CA DTR A 4 -0.368 5.766 -4.573 1.00 44.23 C HETATM 34 CB DTR A 4 -0.930 6.392 -5.851 1.00 64.13 C HETATM 35 CG DTR A 4 -0.494 5.683 -7.135 1.00 71.51 C HETATM 36 CD1 DTR A 4 -0.792 4.438 -7.531 1.00 62.54 C HETATM 37 NE1 DTR A 4 -0.218 4.144 -8.752 1.00 5.25 N HETATM 38 CE2 DTR A 4 0.490 5.269 -9.159 1.00 53.32 C HETATM 39 CZ2 DTR A 4 1.241 5.473 -10.323 1.00 1.22 C HETATM 40 CH2 DTR A 4 1.848 6.727 -10.460 1.00 51.41 C HETATM 41 CZ3 DTR A 4 1.683 7.685 -9.466 1.00 73.12 C HETATM 42 CE3 DTR A 4 0.935 7.497 -8.297 1.00 61.15 C HETATM 43 CD2 DTR A 4 0.335 6.231 -8.181 1.00 62.43 C HETATM 44 C DTR A 4 -0.853 6.465 -3.302 1.00 10.41 C HETATM 45 O DTR A 4 -1.653 7.400 -3.336 1.00 52.44 O HETATM 0 HZ3 DTR A 4 2.170 8.650 -9.606 1.00 73.12 H new HETATM 0 HZ2 DTR A 4 1.347 4.697 -11.081 1.00 1.22 H new HETATM 0 HH2 DTR A 4 2.447 6.951 -11.342 1.00 51.41 H new HETATM 0 HE3 DTR A 4 0.827 8.271 -7.537 1.00 61.15 H new HETATM 0 HE1 DTR A 4 -0.299 3.264 -9.261 1.00 5.25 H new HETATM 0 HD1 DTR A 4 -1.410 3.744 -6.961 1.00 62.54 H new HETATM 0 HB3 DTR A 4 -2.019 6.387 -5.797 1.00 64.13 H new HETATM 0 HB2 DTR A 4 -0.618 7.435 -5.900 1.00 64.13 H new HETATM 0 HA DTR A 4 -0.733 4.739 -4.566 1.00 44.23 H new ATOM 56 N ASP A 5 -0.347 5.988 -2.170 1.00 71.34 N ATOM 57 CA ASP A 5 -0.710 6.548 -0.874 1.00 32.11 C ATOM 58 C ASP A 5 -0.520 8.062 -0.863 1.00 73.55 C ATOM 59 O ASP A 5 0.207 8.626 -1.681 1.00 1.12 O ATOM 60 CB ASP A 5 0.128 5.909 0.235 1.00 74.34 C ATOM 61 CG ASP A 5 -0.645 4.863 1.014 1.00 22.41 C ATOM 62 OD1 ASP A 5 -1.401 4.093 0.385 1.00 24.03 O ATOM 63 OD2 ASP A 5 -0.494 4.814 2.253 1.00 13.31 O ATOM 0 H ASP A 5 0.316 5.214 -2.124 1.00 71.34 H new ATOM 0 HA ASP A 5 -1.763 6.330 -0.695 1.00 32.11 H new ATOM 0 HB2 ASP A 5 1.015 5.451 -0.202 1.00 74.34 H new ATOM 0 HB3 ASP A 5 0.474 6.685 0.918 1.00 74.34 H new ATOM 68 N PRO A 6 -1.190 8.736 0.083 1.00 71.20 N ATOM 69 CA PRO A 6 -1.112 10.193 0.222 1.00 25.03 C ATOM 70 C PRO A 6 0.325 10.686 0.357 1.00 22.25 C ATOM 71 O PRO A 6 0.616 11.856 0.108 1.00 32.33 O ATOM 72 CB PRO A 6 -1.895 10.469 1.508 1.00 2.11 C ATOM 73 CG PRO A 6 -1.797 9.205 2.290 1.00 32.10 C ATOM 74 CD PRO A 6 -2.075 8.128 1.090 1.00 32.44 C ATOM 0 HA PRO A 6 -1.508 10.708 -0.653 1.00 25.03 H new ATOM 0 HB2 PRO A 6 -1.470 11.309 2.058 1.00 2.11 H new ATOM 0 HB3 PRO A 6 -2.933 10.722 1.293 1.00 2.11 H new ATOM 0 HG2 PRO A 6 -0.819 9.073 2.754 1.00 32.10 H new ATOM 0 HG3 PRO A 6 -2.538 9.146 3.087 1.00 32.10 H new ATOM 0 HD2 PRO A 6 -1.788 7.110 1.353 1.00 32.44 H new ATOM 0 HD3 PRO A 6 -3.119 8.094 0.778 1.00 32.44 H new ATOM 82 N TRP A 7 1.219 9.787 0.753 1.00 61.33 N ATOM 83 CA TRP A 7 2.626 10.131 0.920 1.00 5.04 C ATOM 84 C TRP A 7 3.419 9.812 -0.342 1.00 40.35 C ATOM 85 O TRP A 7 4.637 9.637 -0.295 1.00 70.13 O ATOM 86 CB TRP A 7 3.218 9.378 2.113 1.00 65.33 C ATOM 87 CG TRP A 7 2.918 10.023 3.432 1.00 73.13 C ATOM 88 CD1 TRP A 7 3.471 11.168 3.929 1.00 23.12 C ATOM 89 CD2 TRP A 7 1.993 9.559 4.422 1.00 62.24 C ATOM 90 NE1 TRP A 7 2.947 11.444 5.169 1.00 74.42 N ATOM 91 CE2 TRP A 7 2.037 10.472 5.493 1.00 1.11 C ATOM 92 CE3 TRP A 7 1.131 8.462 4.506 1.00 2.22 C ATOM 93 CZ2 TRP A 7 1.253 10.319 6.633 1.00 11.55 C ATOM 94 CZ3 TRP A 7 0.354 8.312 5.639 1.00 72.02 C ATOM 95 CH2 TRP A 7 0.418 9.237 6.690 1.00 61.43 C ATOM 0 H TRP A 7 0.994 8.815 0.964 1.00 61.33 H new ATOM 0 HA TRP A 7 2.692 11.203 1.106 1.00 5.04 H new ATOM 0 HB2 TRP A 7 2.831 8.359 2.119 1.00 65.33 H new ATOM 0 HB3 TRP A 7 4.299 9.307 1.989 1.00 65.33 H new ATOM 0 HD1 TRP A 7 4.212 11.769 3.422 1.00 23.12 H new ATOM 0 HE1 TRP A 7 3.195 12.242 5.753 1.00 74.42 H new ATOM 0 HE3 TRP A 7 1.073 7.745 3.700 1.00 2.22 H new ATOM 0 HZ2 TRP A 7 1.302 11.030 7.444 1.00 11.55 H new ATOM 0 HZ3 TRP A 7 -0.314 7.467 5.716 1.00 72.02 H new ATOM 0 HH2 TRP A 7 -0.204 9.093 7.561 1.00 61.43 H new ATOM 106 N CYS A 8 2.721 9.739 -1.471 1.00 24.20 N ATOM 107 CA CYS A 8 3.360 9.441 -2.747 1.00 72.13 C ATOM 108 C CYS A 8 2.629 10.131 -3.895 1.00 75.44 C ATOM 109 O CYS A 8 3.036 10.031 -5.053 1.00 22.43 O ATOM 110 CB CYS A 8 3.394 7.930 -2.984 1.00 75.21 C ATOM 111 SG CYS A 8 4.653 7.052 -2.004 1.00 63.52 S ATOM 0 H CYS A 8 1.713 9.882 -1.528 1.00 24.20 H new ATOM 0 HA CYS A 8 4.382 9.819 -2.710 1.00 72.13 H new ATOM 0 HB2 CYS A 8 2.413 7.514 -2.752 1.00 75.21 H new ATOM 0 HB3 CYS A 8 3.577 7.743 -4.042 1.00 75.21 H new TER 116 CYS A 8