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+ -109:sc= 0.0164 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 2.199 1.388 -1.845 1.00 4.23 C ATOM 4 O GLY A 1 1.297 2.215 -1.712 1.00 54.21 O ATOM 0 H1 GLY A 1 1.980 -0.187 0.790 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.878 0.927 0.136 1.00 13.00 H new ATOM 0 H3 GLY A 1 0.600 -0.740 -0.030 1.00 13.00 H new ATOM 0 HA2 GLY A 1 3.066 -0.410 -1.075 1.00 45.03 H new ATOM 0 HA3 GLY A 1 1.574 -0.655 -1.962 1.00 45.03 H new ATOM 8 N CYS A 2 3.324 1.646 -2.503 1.00 64.33 N ATOM 9 CA CYS A 2 3.569 2.943 -3.122 1.00 23.03 C ATOM 10 C CYS A 2 4.237 2.779 -4.484 1.00 60.20 C ATOM 11 O CYS A 2 4.870 1.763 -4.775 1.00 13.42 O ATOM 12 CB CYS A 2 4.445 3.807 -2.213 1.00 5.31 C ATOM 13 SG CYS A 2 3.519 5.029 -1.229 1.00 75.50 S ATOM 0 H CYS A 2 4.081 0.973 -2.621 1.00 64.33 H new ATOM 0 HA CYS A 2 2.608 3.436 -3.266 1.00 23.03 H new ATOM 0 HB2 CYS A 2 5.000 3.157 -1.536 1.00 5.31 H new ATOM 0 HB3 CYS A 2 5.179 4.331 -2.825 1.00 5.31 H new ATOM 18 N PRO A 3 4.094 3.801 -5.340 1.00 50.50 N ATOM 19 CA PRO A 3 3.343 5.015 -5.005 1.00 74.23 C ATOM 20 C PRO A 3 1.836 4.820 -5.142 1.00 4.22 C ATOM 21 O PRO A 3 1.409 3.842 -5.754 1.00 2.43 O ATOM 22 CB PRO A 3 3.845 6.037 -6.028 1.00 73.45 C ATOM 23 CG PRO A 3 4.604 5.232 -7.026 1.00 60.11 C ATOM 24 CD PRO A 3 4.654 3.852 -6.701 1.00 22.21 C ATOM 0 HA PRO A 3 3.498 5.317 -3.969 1.00 74.23 H new ATOM 0 HB2 PRO A 3 3.016 6.569 -6.496 1.00 73.45 H new ATOM 0 HB3 PRO A 3 4.481 6.788 -5.559 1.00 73.45 H new ATOM 0 HG2 PRO A 3 4.144 5.352 -8.007 1.00 60.11 H new ATOM 0 HG3 PRO A 3 5.620 5.619 -7.100 1.00 60.11 H new ATOM 0 HD2 PRO A 3 4.069 3.253 -7.399 1.00 22.21 H new ATOM 0 HD3 PRO A 3 5.674 3.469 -6.730 1.00 22.21 H new HETATM 32 N DTR A 4 1.073 5.744 -4.576 1.00 62.14 N HETATM 33 CA DTR A 4 -0.376 5.661 -4.644 1.00 1.05 C HETATM 34 CB DTR A 4 -0.904 6.317 -5.921 1.00 30.30 C HETATM 35 CG DTR A 4 -0.340 5.714 -7.209 1.00 62.11 C HETATM 36 CD1 DTR A 4 -0.601 4.512 -7.741 1.00 22.12 C HETATM 37 NE1 DTR A 4 0.097 4.316 -8.915 1.00 41.12 N HETATM 38 CE2 DTR A 4 0.849 5.462 -9.148 1.00 22.33 C HETATM 39 CZ2 DTR A 4 1.720 5.754 -10.204 1.00 70.34 C HETATM 40 CH2 DTR A 4 2.345 7.006 -10.168 1.00 55.22 C HETATM 41 CZ3 DTR A 4 2.081 7.877 -9.118 1.00 11.24 C HETATM 42 CE3 DTR A 4 1.214 7.600 -8.054 1.00 55.41 C HETATM 43 CD2 DTR A 4 0.598 6.338 -8.111 1.00 70.35 C HETATM 44 C DTR A 4 -0.945 6.289 -3.370 1.00 1.42 C HETATM 45 O DTR A 4 -1.746 7.223 -3.405 1.00 13.32 O HETATM 0 HZ3 DTR A 4 2.584 8.844 -9.123 1.00 11.24 H new HETATM 0 HZ2 DTR A 4 1.902 5.044 -11.011 1.00 70.34 H new HETATM 0 HH2 DTR A 4 3.035 7.296 -10.960 1.00 55.22 H new HETATM 0 HE3 DTR A 4 1.031 8.307 -7.245 1.00 55.41 H new HETATM 0 HE1 DTR A 4 0.067 3.484 -9.504 1.00 41.12 H new HETATM 0 HD1 DTR A 4 -1.280 3.781 -7.301 1.00 22.12 H new HETATM 0 HB3 DTR A 4 -1.991 6.233 -5.938 1.00 30.30 H new HETATM 0 HB2 DTR A 4 -0.667 7.381 -5.896 1.00 30.30 H new HETATM 0 HA DTR A 4 -0.701 4.622 -4.696 1.00 1.05 H new ATOM 56 N ASP A 5 -0.509 5.752 -2.236 1.00 34.12 N ATOM 57 CA ASP A 5 -0.957 6.240 -0.937 1.00 13.43 C ATOM 58 C ASP A 5 -0.777 7.752 -0.833 1.00 20.43 C ATOM 59 O ASP A 5 -0.002 8.361 -1.570 1.00 55.25 O ATOM 60 CB ASP A 5 -0.188 5.544 0.187 1.00 60.12 C ATOM 61 CG ASP A 5 -0.864 4.268 0.647 1.00 75.40 C ATOM 62 OD1 ASP A 5 -0.624 3.211 0.026 1.00 71.03 O ATOM 63 OD2 ASP A 5 -1.633 4.325 1.629 1.00 55.00 O ATOM 0 H ASP A 5 0.154 4.978 -2.190 1.00 34.12 H new ATOM 0 HA ASP A 5 -2.018 6.010 -0.837 1.00 13.43 H new ATOM 0 HB2 ASP A 5 0.821 5.314 -0.155 1.00 60.12 H new ATOM 0 HB3 ASP A 5 -0.090 6.225 1.032 1.00 60.12 H new ATOM 68 N PRO A 6 -1.509 8.372 0.104 1.00 12.22 N ATOM 69 CA PRO A 6 -1.448 9.820 0.327 1.00 62.24 C ATOM 70 C PRO A 6 -0.025 10.308 0.579 1.00 35.35 C ATOM 71 O PRO A 6 0.274 11.490 0.413 1.00 12.11 O ATOM 72 CB PRO A 6 -2.313 10.024 1.573 1.00 42.22 C ATOM 73 CG PRO A 6 -2.296 8.706 2.266 1.00 23.23 C ATOM 74 CD PRO A 6 -2.453 7.708 1.019 1.00 10.30 C ATOM 0 HA PRO A 6 -1.791 10.381 -0.542 1.00 62.24 H new ATOM 0 HB2 PRO A 6 -1.910 10.811 2.210 1.00 42.22 H new ATOM 0 HB3 PRO A 6 -3.328 10.318 1.306 1.00 42.22 H new ATOM 0 HG2 PRO A 6 -1.369 8.539 2.814 1.00 23.23 H new ATOM 0 HG3 PRO A 6 -3.112 8.605 2.982 1.00 23.23 H new ATOM 0 HD2 PRO A 6 -2.166 6.683 1.256 1.00 10.30 H new ATOM 0 HD3 PRO A 6 -3.470 7.672 0.628 1.00 10.30 H new ATOM 82 N TRP A 7 0.847 9.390 0.981 1.00 13.45 N ATOM 83 CA TRP A 7 2.239 9.728 1.257 1.00 54.22 C ATOM 84 C TRP A 7 3.112 9.480 0.032 1.00 74.03 C ATOM 85 O TRP A 7 4.325 9.302 0.147 1.00 14.41 O ATOM 86 CB TRP A 7 2.758 8.913 2.442 1.00 31.12 C ATOM 87 CG TRP A 7 3.143 9.756 3.620 1.00 51.00 C ATOM 88 CD1 TRP A 7 4.400 9.939 4.121 1.00 42.34 C ATOM 89 CD2 TRP A 7 2.264 10.528 4.445 1.00 12.11 C ATOM 90 NE1 TRP A 7 4.356 10.779 5.207 1.00 33.14 N ATOM 91 CE2 TRP A 7 3.057 11.155 5.426 1.00 32.34 C ATOM 92 CE3 TRP A 7 0.885 10.753 4.449 1.00 13.04 C ATOM 93 CZ2 TRP A 7 2.514 11.989 6.400 1.00 23.45 C ATOM 94 CZ3 TRP A 7 0.348 11.581 5.417 1.00 73.40 C ATOM 95 CH2 TRP A 7 1.161 12.191 6.381 1.00 20.11 C ATOM 0 H TRP A 7 0.615 8.407 1.123 1.00 13.45 H new ATOM 0 HA TRP A 7 2.287 10.788 1.506 1.00 54.22 H new ATOM 0 HB2 TRP A 7 1.991 8.202 2.748 1.00 31.12 H new ATOM 0 HB3 TRP A 7 3.623 8.331 2.123 1.00 31.12 H new ATOM 0 HD1 TRP A 7 5.297 9.489 3.722 1.00 42.34 H new ATOM 0 HE1 TRP A 7 5.160 11.075 5.761 1.00 33.14 H new ATOM 0 HE3 TRP A 7 0.250 10.288 3.709 1.00 13.04 H new ATOM 0 HZ2 TRP A 7 3.139 12.460 7.144 1.00 23.45 H new ATOM 0 HZ3 TRP A 7 -0.717 11.761 5.430 1.00 73.40 H new ATOM 0 HH2 TRP A 7 0.711 12.833 7.124 1.00 20.11 H new ATOM 106 N CYS A 8 2.488 9.469 -1.142 1.00 31.25 N ATOM 107 CA CYS A 8 3.208 9.242 -2.389 1.00 12.12 C ATOM 108 C CYS A 8 2.545 9.988 -3.543 1.00 53.10 C ATOM 109 O CYS A 8 2.567 11.218 -3.594 1.00 20.00 O ATOM 110 CB CYS A 8 3.269 7.746 -2.702 1.00 74.21 C ATOM 111 SG CYS A 8 4.490 6.828 -1.711 1.00 23.53 S ATOM 0 H CYS A 8 1.485 9.615 -1.255 1.00 31.25 H new ATOM 0 HA CYS A 8 4.222 9.623 -2.269 1.00 12.12 H new ATOM 0 HB2 CYS A 8 2.283 7.311 -2.538 1.00 74.21 H new ATOM 0 HB3 CYS A 8 3.503 7.616 -3.759 1.00 74.21 H new TER 116 CYS A 8