USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, 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 Single : A 1 GLY N :NH3+ -121:sc= 0.089 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.371 -0.705 0.392 1.00 34.30 N ATOM 2 CA GLY A 1 2.332 -0.791 -0.691 1.00 64.14 C ATOM 3 C GLY A 1 1.914 -1.780 -1.761 1.00 51.02 C ATOM 4 O GLY A 1 0.785 -2.273 -1.755 1.00 3.52 O ATOM 0 H1 GLY A 1 1.025 0.273 0.473 1.00 34.30 H new ATOM 0 H2 GLY A 1 0.571 -1.340 0.197 1.00 34.30 H new ATOM 0 H3 GLY A 1 1.827 -0.986 1.284 1.00 34.30 H new ATOM 0 HA2 GLY A 1 2.457 0.194 -1.140 1.00 64.14 H new ATOM 0 HA3 GLY A 1 3.302 -1.084 -0.289 1.00 64.14 H new ATOM 8 N CYS A 2 2.824 -2.071 -2.684 1.00 42.15 N ATOM 9 CA CYS A 2 2.544 -3.006 -3.768 1.00 10.35 C ATOM 10 C CYS A 2 3.386 -4.270 -3.626 1.00 61.41 C ATOM 11 O CYS A 2 4.459 -4.268 -3.021 1.00 54.44 O ATOM 12 CB CYS A 2 2.817 -2.347 -5.121 1.00 54.12 C ATOM 13 SG CYS A 2 2.133 -0.666 -5.281 1.00 51.02 S ATOM 0 H CYS A 2 3.763 -1.673 -2.703 1.00 42.15 H new ATOM 0 HA CYS A 2 1.491 -3.284 -3.713 1.00 10.35 H new ATOM 0 HB2 CYS A 2 3.894 -2.306 -5.282 1.00 54.12 H new ATOM 0 HB3 CYS A 2 2.400 -2.974 -5.909 1.00 54.12 H new ATOM 18 N PRO A 3 2.890 -5.378 -4.197 1.00 64.12 N ATOM 19 CA PRO A 3 3.581 -6.670 -4.149 1.00 61.34 C ATOM 20 C PRO A 3 4.848 -6.682 -4.997 1.00 43.05 C ATOM 21 O PRO A 3 4.752 -6.659 -6.224 1.00 10.45 O ATOM 22 CB PRO A 3 2.548 -7.646 -4.718 1.00 51.14 C ATOM 23 CG PRO A 3 1.673 -6.808 -5.586 1.00 64.32 C ATOM 24 CD PRO A 3 1.618 -5.454 -4.934 1.00 72.41 C ATOM 0 HA PRO A 3 3.912 -6.918 -3.140 1.00 61.34 H new ATOM 0 HB2 PRO A 3 3.027 -8.441 -5.289 1.00 51.14 H new ATOM 0 HB3 PRO A 3 1.976 -8.125 -3.923 1.00 51.14 H new ATOM 0 HG2 PRO A 3 2.077 -6.739 -6.596 1.00 64.32 H new ATOM 0 HG3 PRO A 3 0.676 -7.241 -5.670 1.00 64.32 H new ATOM 0 HD2 PRO A 3 1.533 -4.656 -5.672 1.00 72.41 H new ATOM 0 HD3 PRO A 3 0.761 -5.364 -4.267 1.00 72.41 H new HETATM 32 N DTR A 4 5.995 -6.718 -4.335 1.00 44.14 N HETATM 33 CA DTR A 4 7.266 -6.733 -5.040 1.00 40.30 C HETATM 34 CB DTR A 4 8.200 -7.798 -4.463 1.00 64.14 C HETATM 35 CG DTR A 4 7.634 -9.218 -4.519 1.00 65.53 C HETATM 36 CD1 DTR A 4 6.796 -9.737 -5.427 1.00 33.35 C HETATM 37 NE1 DTR A 4 6.504 -11.057 -5.149 1.00 64.44 N HETATM 38 CE2 DTR A 4 7.199 -11.403 -3.996 1.00 15.23 C HETATM 39 CZ2 DTR A 4 7.234 -12.624 -3.312 1.00 14.03 C HETATM 40 CH2 DTR A 4 8.034 -12.672 -2.164 1.00 52.20 C HETATM 41 CZ3 DTR A 4 8.736 -11.540 -1.766 1.00 63.15 C HETATM 42 CE3 DTR A 4 8.712 -10.312 -2.439 1.00 32.42 C HETATM 43 CD2 DTR A 4 7.902 -10.288 -3.588 1.00 1.11 C HETATM 44 C DTR A 4 7.857 -5.323 -4.979 1.00 0.22 C HETATM 45 O DTR A 4 9.069 -5.119 -5.056 1.00 32.34 O HETATM 0 HZ3 DTR A 4 9.348 -11.613 -0.867 1.00 63.15 H new HETATM 0 HZ2 DTR A 4 6.669 -13.491 -3.655 1.00 14.03 H new HETATM 0 HH2 DTR A 4 8.106 -13.593 -1.585 1.00 52.20 H new HETATM 0 HE3 DTR A 4 9.276 -9.444 -2.099 1.00 32.42 H new HETATM 0 HE1 DTR A 4 5.891 -11.667 -5.690 1.00 64.44 H new HETATM 0 HD1 DTR A 4 6.395 -9.186 -6.278 1.00 33.35 H new HETATM 0 HB3 DTR A 4 9.144 -7.772 -5.008 1.00 64.14 H new HETATM 0 HB2 DTR A 4 8.423 -7.547 -3.426 1.00 64.14 H new HETATM 0 HA DTR A 4 7.124 -7.006 -6.086 1.00 40.30 H new HETATM 0 H DTR A 4 5.830 -7.368 -3.566 1.00 44.14 H new ATOM 56 N ASP A 5 6.967 -4.347 -4.838 1.00 1.42 N ATOM 57 CA ASP A 5 7.372 -2.948 -4.762 1.00 42.22 C ATOM 58 C ASP A 5 6.737 -2.263 -3.556 1.00 43.41 C ATOM 59 O ASP A 5 5.752 -1.534 -3.673 1.00 11.22 O ATOM 60 CB ASP A 5 6.984 -2.212 -6.045 1.00 74.05 C ATOM 61 CG ASP A 5 7.629 -0.844 -6.147 1.00 11.14 C ATOM 62 OD1 ASP A 5 8.181 -0.371 -5.131 1.00 31.44 O ATOM 63 OD2 ASP A 5 7.583 -0.246 -7.242 1.00 33.12 O ATOM 0 H ASP A 5 5.960 -4.499 -4.774 1.00 1.42 H new ATOM 0 HA ASP A 5 8.455 -2.915 -4.647 1.00 42.22 H new ATOM 0 HB2 ASP A 5 7.275 -2.813 -6.907 1.00 74.05 H new ATOM 0 HB3 ASP A 5 5.900 -2.103 -6.084 1.00 74.05 H new ATOM 68 N PRO A 6 7.313 -2.501 -2.368 1.00 60.54 N ATOM 69 CA PRO A 6 6.820 -1.917 -1.118 1.00 34.32 C ATOM 70 C PRO A 6 7.064 -0.414 -1.044 1.00 41.11 C ATOM 71 O PRO A 6 6.576 0.260 -0.137 1.00 30.21 O ATOM 72 CB PRO A 6 7.631 -2.644 -0.042 1.00 71.34 C ATOM 73 CG PRO A 6 8.881 -3.068 -0.733 1.00 2.22 C ATOM 74 CD PRO A 6 8.490 -3.360 -2.155 1.00 43.11 C ATOM 0 HA PRO A 6 5.742 -2.035 -1.011 1.00 34.32 H new ATOM 0 HB2 PRO A 6 7.848 -1.988 0.801 1.00 71.34 H new ATOM 0 HB3 PRO A 6 7.086 -3.502 0.353 1.00 71.34 H new ATOM 0 HG2 PRO A 6 9.636 -2.283 -0.689 1.00 2.22 H new ATOM 0 HG3 PRO A 6 9.310 -3.950 -0.257 1.00 2.22 H new ATOM 0 HD2 PRO A 6 9.294 -3.120 -2.850 1.00 43.11 H new ATOM 0 HD3 PRO A 6 8.250 -4.414 -2.298 1.00 43.11 H new ATOM 82 N TRP A 7 7.821 0.105 -2.004 1.00 3.03 N ATOM 83 CA TRP A 7 8.130 1.530 -2.047 1.00 72.11 C ATOM 84 C TRP A 7 7.433 2.202 -3.225 1.00 1.10 C ATOM 85 O TRP A 7 7.777 3.322 -3.606 1.00 34.41 O ATOM 86 CB TRP A 7 9.641 1.743 -2.144 1.00 24.23 C ATOM 87 CG TRP A 7 10.107 3.003 -1.480 1.00 4.11 C ATOM 88 CD1 TRP A 7 10.693 4.079 -2.084 1.00 11.24 C ATOM 89 CD2 TRP A 7 10.029 3.317 -0.085 1.00 74.32 C ATOM 90 NE1 TRP A 7 10.983 5.043 -1.148 1.00 72.10 N ATOM 91 CE2 TRP A 7 10.584 4.600 0.085 1.00 23.14 C ATOM 92 CE3 TRP A 7 9.541 2.640 1.036 1.00 71.32 C ATOM 93 CZ2 TRP A 7 10.666 5.216 1.331 1.00 34.13 C ATOM 94 CZ3 TRP A 7 9.623 3.252 2.272 1.00 54.33 C ATOM 95 CH2 TRP A 7 10.181 4.530 2.412 1.00 54.04 C ATOM 0 H TRP A 7 8.232 -0.439 -2.763 1.00 3.03 H new ATOM 0 HA TRP A 7 7.765 1.983 -1.125 1.00 72.11 H new ATOM 0 HB2 TRP A 7 10.150 0.892 -1.691 1.00 24.23 H new ATOM 0 HB3 TRP A 7 9.931 1.766 -3.195 1.00 24.23 H new ATOM 0 HD1 TRP A 7 10.898 4.160 -3.141 1.00 11.24 H new ATOM 0 HE1 TRP A 7 11.424 5.942 -1.341 1.00 72.10 H new ATOM 0 HE3 TRP A 7 9.107 1.656 0.938 1.00 71.32 H new ATOM 0 HZ2 TRP A 7 11.097 6.200 1.441 1.00 34.13 H new ATOM 0 HZ3 TRP A 7 9.251 2.737 3.145 1.00 54.33 H new ATOM 0 HH2 TRP A 7 10.229 4.982 3.391 1.00 54.04 H new ATOM 106 N CYS A 8 6.452 1.513 -3.799 1.00 24.14 N ATOM 107 CA CYS A 8 5.707 2.043 -4.934 1.00 11.03 C ATOM 108 C CYS A 8 4.918 3.287 -4.534 1.00 22.44 C ATOM 109 O CYS A 8 4.678 4.171 -5.355 1.00 15.50 O ATOM 110 CB CYS A 8 4.757 0.980 -5.488 1.00 71.42 C ATOM 111 SG CYS A 8 3.325 0.631 -4.418 1.00 13.23 S ATOM 0 H CYS A 8 6.155 0.586 -3.496 1.00 24.14 H new ATOM 0 HA CYS A 8 6.422 2.321 -5.708 1.00 11.03 H new ATOM 0 HB2 CYS A 8 4.397 1.304 -6.465 1.00 71.42 H new ATOM 0 HB3 CYS A 8 5.314 0.056 -5.644 1.00 71.42 H new TER 116 CYS A 8