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+ -141:sc= 0.0227 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.299 0.141 -0.178 1.00 73.14 N ATOM 2 CA GLY A 1 2.102 0.119 -1.386 1.00 44.15 C ATOM 3 C GLY A 1 1.710 -1.005 -2.324 1.00 32.51 C ATOM 4 O GLY A 1 0.539 -1.381 -2.399 1.00 65.02 O ATOM 0 H1 GLY A 1 1.089 1.126 0.081 1.00 73.14 H new ATOM 0 H2 GLY A 1 0.409 -0.371 -0.343 1.00 73.14 H new ATOM 0 H3 GLY A 1 1.823 -0.316 0.595 1.00 73.14 H new ATOM 0 HA2 GLY A 1 1.999 1.073 -1.904 1.00 44.15 H new ATOM 0 HA3 GLY A 1 3.153 0.014 -1.118 1.00 44.15 H new ATOM 8 N CYS A 2 2.689 -1.544 -3.042 1.00 64.03 N ATOM 9 CA CYS A 2 2.441 -2.631 -3.982 1.00 10.05 C ATOM 10 C CYS A 2 3.108 -3.920 -3.510 1.00 71.14 C ATOM 11 O CYS A 2 4.090 -3.905 -2.768 1.00 13.03 O ATOM 12 CB CYS A 2 2.954 -2.257 -5.374 1.00 23.45 C ATOM 13 SG CYS A 2 2.494 -0.578 -5.910 1.00 22.41 S ATOM 0 H CYS A 2 3.663 -1.246 -2.991 1.00 64.03 H new ATOM 0 HA CYS A 2 1.365 -2.797 -4.032 1.00 10.05 H new ATOM 0 HB2 CYS A 2 4.040 -2.345 -5.385 1.00 23.45 H new ATOM 0 HB3 CYS A 2 2.568 -2.976 -6.097 1.00 23.45 H new ATOM 18 N PRO A 3 2.563 -5.064 -3.952 1.00 43.51 N ATOM 19 CA PRO A 3 3.089 -6.383 -3.589 1.00 44.24 C ATOM 20 C PRO A 3 4.443 -6.664 -4.233 1.00 73.22 C ATOM 21 O PRO A 3 4.503 -6.856 -5.447 1.00 5.42 O ATOM 22 CB PRO A 3 2.030 -7.348 -4.128 1.00 40.50 C ATOM 23 CG PRO A 3 1.373 -6.606 -5.240 1.00 52.24 C ATOM 24 CD PRO A 3 1.392 -5.156 -4.840 1.00 62.50 C ATOM 0 HA PRO A 3 3.260 -6.473 -2.516 1.00 44.24 H new ATOM 0 HB2 PRO A 3 2.482 -8.274 -4.483 1.00 40.50 H new ATOM 0 HB3 PRO A 3 1.312 -7.620 -3.355 1.00 40.50 H new ATOM 0 HG2 PRO A 3 1.905 -6.759 -6.179 1.00 52.24 H new ATOM 0 HG3 PRO A 3 0.352 -6.955 -5.392 1.00 52.24 H new ATOM 0 HD2 PRO A 3 1.491 -4.501 -5.706 1.00 62.50 H new ATOM 0 HD3 PRO A 3 0.474 -4.868 -4.327 1.00 62.50 H new HETATM 32 N DTR A 4 5.486 -6.684 -3.417 1.00 44.33 N HETATM 33 CA DTR A 4 6.825 -6.942 -3.920 1.00 72.42 C HETATM 34 CB DTR A 4 7.551 -7.966 -3.045 1.00 42.40 C HETATM 35 CG DTR A 4 7.414 -9.410 -3.532 1.00 2.34 C HETATM 36 CD1 DTR A 4 6.341 -10.208 -3.454 1.00 73.02 C HETATM 37 NE1 DTR A 4 6.593 -11.450 -4.001 1.00 43.41 N HETATM 38 CE2 DTR A 4 7.907 -11.444 -4.455 1.00 61.41 C HETATM 39 CZ2 DTR A 4 8.634 -12.462 -5.084 1.00 20.31 C HETATM 40 CH2 DTR A 4 9.956 -12.160 -5.431 1.00 1.21 C HETATM 41 CZ3 DTR A 4 10.473 -10.901 -5.145 1.00 34.52 C HETATM 42 CE3 DTR A 4 9.759 -9.873 -4.517 1.00 24.31 C HETATM 43 CD2 DTR A 4 8.435 -10.200 -4.178 1.00 14.31 C HETATM 44 C DTR A 4 7.562 -5.605 -4.013 1.00 52.20 C HETATM 45 O DTR A 4 8.789 -5.530 -3.949 1.00 30.03 O HETATM 0 HZ3 DTR A 4 11.506 -10.700 -5.429 1.00 34.52 H new HETATM 0 HZ2 DTR A 4 8.194 -13.437 -5.292 1.00 20.31 H new HETATM 0 HH2 DTR A 4 10.577 -12.908 -5.923 1.00 1.21 H new HETATM 0 HE3 DTR A 4 10.196 -8.896 -4.308 1.00 24.31 H new HETATM 0 HE1 DTR A 4 5.936 -12.228 -4.061 1.00 43.41 H new HETATM 0 HD1 DTR A 4 5.388 -9.914 -3.014 1.00 73.02 H new HETATM 0 HB3 DTR A 4 8.609 -7.707 -3.002 1.00 42.40 H new HETATM 0 HB2 DTR A 4 7.165 -7.898 -2.028 1.00 42.40 H new HETATM 0 HA DTR A 4 6.784 -7.386 -4.915 1.00 72.42 H new HETATM 0 H DTR A 4 5.153 -7.166 -2.582 1.00 44.33 H new ATOM 56 N ASP A 5 6.779 -4.542 -4.167 1.00 25.21 N ATOM 57 CA ASP A 5 7.330 -3.196 -4.270 1.00 41.14 C ATOM 58 C ASP A 5 6.634 -2.248 -3.299 1.00 10.12 C ATOM 59 O ASP A 5 5.760 -1.466 -3.675 1.00 4.13 O ATOM 60 CB ASP A 5 7.190 -2.673 -5.701 1.00 22.11 C ATOM 61 CG ASP A 5 7.754 -3.636 -6.727 1.00 21.20 C ATOM 62 OD1 ASP A 5 8.969 -3.560 -7.006 1.00 73.54 O ATOM 63 OD2 ASP A 5 6.981 -4.465 -7.251 1.00 73.13 O ATOM 0 H ASP A 5 5.762 -4.587 -4.223 1.00 25.21 H new ATOM 0 HA ASP A 5 8.387 -3.242 -4.010 1.00 41.14 H new ATOM 0 HB2 ASP A 5 6.137 -2.492 -5.917 1.00 22.11 H new ATOM 0 HB3 ASP A 5 7.702 -1.715 -5.786 1.00 22.11 H new ATOM 68 N PRO A 6 7.028 -2.318 -2.019 1.00 33.25 N ATOM 69 CA PRO A 6 6.454 -1.474 -0.966 1.00 50.25 C ATOM 70 C PRO A 6 6.858 -0.011 -1.113 1.00 10.33 C ATOM 71 O PRO A 6 6.342 0.858 -0.410 1.00 3.43 O ATOM 72 CB PRO A 6 7.038 -2.064 0.320 1.00 52.23 C ATOM 73 CG PRO A 6 8.307 -2.718 -0.106 1.00 10.23 C ATOM 74 CD PRO A 6 8.064 -3.227 -1.499 1.00 54.15 C ATOM 0 HA PRO A 6 5.364 -1.472 -0.993 1.00 50.25 H new ATOM 0 HB2 PRO A 6 7.222 -1.288 1.063 1.00 52.23 H new ATOM 0 HB3 PRO A 6 6.354 -2.783 0.772 1.00 52.23 H new ATOM 0 HG2 PRO A 6 9.136 -2.010 -0.088 1.00 10.23 H new ATOM 0 HG3 PRO A 6 8.570 -3.534 0.567 1.00 10.23 H new ATOM 0 HD2 PRO A 6 8.970 -3.191 -2.104 1.00 54.15 H new ATOM 0 HD3 PRO A 6 7.724 -4.263 -1.495 1.00 54.15 H new ATOM 82 N TRP A 7 7.782 0.254 -2.029 1.00 51.01 N ATOM 83 CA TRP A 7 8.254 1.613 -2.267 1.00 44.23 C ATOM 84 C TRP A 7 7.792 2.119 -3.629 1.00 45.33 C ATOM 85 O TRP A 7 8.307 3.114 -4.140 1.00 44.33 O ATOM 86 CB TRP A 7 9.781 1.667 -2.180 1.00 55.21 C ATOM 87 CG TRP A 7 10.288 2.801 -1.341 1.00 71.21 C ATOM 88 CD1 TRP A 7 11.175 3.768 -1.720 1.00 30.32 C ATOM 89 CD2 TRP A 7 9.939 3.083 0.018 1.00 4.55 C ATOM 90 NE1 TRP A 7 11.399 4.634 -0.677 1.00 51.44 N ATOM 91 CE2 TRP A 7 10.652 4.237 0.400 1.00 41.10 C ATOM 92 CE3 TRP A 7 9.093 2.476 0.950 1.00 63.10 C ATOM 93 CZ2 TRP A 7 10.544 4.792 1.672 1.00 31.35 C ATOM 94 CZ3 TRP A 7 8.987 3.027 2.213 1.00 42.44 C ATOM 95 CH2 TRP A 7 9.708 4.176 2.564 1.00 4.14 C ATOM 0 H TRP A 7 8.219 -0.454 -2.619 1.00 51.01 H new ATOM 0 HA TRP A 7 7.830 2.258 -1.498 1.00 44.23 H new ATOM 0 HB2 TRP A 7 10.148 0.727 -1.768 1.00 55.21 H new ATOM 0 HB3 TRP A 7 10.192 1.756 -3.186 1.00 55.21 H new ATOM 0 HD1 TRP A 7 11.633 3.841 -2.695 1.00 30.32 H new ATOM 0 HE1 TRP A 7 12.021 5.442 -0.701 1.00 51.44 H new ATOM 0 HE3 TRP A 7 8.532 1.591 0.688 1.00 63.10 H new ATOM 0 HZ2 TRP A 7 11.100 5.677 1.945 1.00 31.35 H new ATOM 0 HZ3 TRP A 7 8.338 2.564 2.941 1.00 42.44 H new ATOM 0 HH2 TRP A 7 9.602 4.584 3.558 1.00 4.14 H new ATOM 106 N CYS A 8 6.819 1.429 -4.213 1.00 74.00 N ATOM 107 CA CYS A 8 6.287 1.808 -5.516 1.00 50.25 C ATOM 108 C CYS A 8 5.604 3.171 -5.450 1.00 1.33 C ATOM 109 O CYS A 8 4.989 3.519 -4.442 1.00 2.34 O ATOM 110 CB CYS A 8 5.297 0.753 -6.013 1.00 54.22 C ATOM 111 SG CYS A 8 3.712 0.740 -5.115 1.00 72.30 S ATOM 0 H CYS A 8 6.382 0.603 -3.804 1.00 74.00 H new ATOM 0 HA CYS A 8 7.121 1.873 -6.215 1.00 50.25 H new ATOM 0 HB2 CYS A 8 5.101 0.924 -7.072 1.00 54.22 H new ATOM 0 HB3 CYS A 8 5.758 -0.231 -5.929 1.00 54.22 H new TER 116 CYS A 8