USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.308 0.693 0.328 1.00 0.00 N ATOM 24 CA LEU A 3 -0.353 0.364 -0.931 1.00 0.00 C ATOM 25 C LEU A 3 -1.809 0.835 -0.923 1.00 0.00 C ATOM 26 O LEU A 3 -2.546 0.577 0.029 1.00 0.00 O ATOM 27 CB LEU A 3 -0.288 -1.145 -1.183 1.00 0.00 C ATOM 28 CG LEU A 3 0.437 -1.554 -2.467 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.350 -2.744 -2.211 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.566 -1.877 -3.566 1.00 0.00 C ATOM 0 HA LEU A 3 0.169 0.882 -1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.209 -1.619 -0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.305 -1.537 -1.217 1.00 0.00 H new ATOM 0 HG LEU A 3 1.051 -0.716 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.856 -3.020 -3.136 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.091 -2.479 -1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.758 -3.587 -1.856 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.033 -2.166 -4.472 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.206 -2.698 -3.244 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.178 -0.998 -3.770 1.00 0.00 H new ATOM 42 N PRO A 4 -2.246 1.534 -1.988 1.00 0.00 N ATOM 43 CA PRO A 4 -3.620 2.039 -2.092 1.00 0.00 C ATOM 44 C PRO A 4 -4.661 0.950 -1.877 1.00 0.00 C ATOM 45 O PRO A 4 -5.572 1.096 -1.063 1.00 0.00 O ATOM 46 CB PRO A 4 -3.697 2.561 -3.528 1.00 0.00 C ATOM 47 CG PRO A 4 -2.293 2.903 -3.879 1.00 0.00 C ATOM 48 CD PRO A 4 -1.440 1.888 -3.173 1.00 0.00 C ATOM 0 HA PRO A 4 -3.831 2.791 -1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.102 1.807 -4.203 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.347 3.433 -3.598 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.138 2.863 -4.957 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.044 3.915 -3.558 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.245 1.019 -3.801 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.471 2.302 -2.892 1.00 0.00 H new ATOM 56 N TRP A 5 -4.524 -0.138 -2.625 1.00 0.00 N ATOM 57 CA TRP A 5 -5.458 -1.254 -2.533 1.00 0.00 C ATOM 58 C TRP A 5 -4.767 -2.510 -2.009 1.00 0.00 C ATOM 59 O TRP A 5 -5.196 -3.628 -2.293 1.00 0.00 O ATOM 60 CB TRP A 5 -6.085 -1.533 -3.904 1.00 0.00 C ATOM 61 CG TRP A 5 -5.244 -1.065 -5.057 1.00 0.00 C ATOM 62 CD1 TRP A 5 -5.477 0.015 -5.859 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.031 -1.660 -5.529 1.00 0.00 C ATOM 64 NE1 TRP A 5 -4.487 0.122 -6.806 1.00 0.00 N ATOM 65 CE2 TRP A 5 -3.588 -0.895 -6.624 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.280 -2.768 -5.132 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -2.425 -1.204 -7.325 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.126 -3.074 -5.828 1.00 0.00 C ATOM 69 CH2 TRP A 5 -1.708 -2.295 -6.915 1.00 0.00 C ATOM 0 H TRP A 5 -3.774 -0.272 -3.303 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.243 -0.979 -1.829 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.259 -2.604 -4.003 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.059 -1.046 -3.955 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.317 0.687 -5.763 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.431 0.841 -7.527 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.595 -3.375 -4.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.101 -0.604 -8.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.536 -3.928 -5.529 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.802 -2.561 -7.440 1.00 0.00 H new ATOM 80 N SER A 6 -3.698 -2.320 -1.242 1.00 0.00 N ATOM 81 CA SER A 6 -2.955 -3.434 -0.681 1.00 0.00 C ATOM 82 C SER A 6 -2.233 -2.994 0.593 1.00 0.00 C ATOM 83 O SER A 6 -2.735 -2.153 1.339 1.00 0.00 O ATOM 84 CB SER A 6 -1.963 -3.976 -1.716 1.00 0.00 C ATOM 85 OG SER A 6 -1.770 -5.370 -1.556 1.00 0.00 O ATOM 0 H SER A 6 -3.329 -1.401 -0.997 1.00 0.00 H new ATOM 0 HA SER A 6 -3.648 -4.234 -0.420 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.332 -3.770 -2.721 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.008 -3.460 -1.615 1.00 0.00 H new ATOM 0 HG SER A 6 -1.134 -5.692 -2.229 1.00 0.00 H new ATOM 91 N ASP A 7 -1.059 -3.560 0.838 1.00 0.00 N ATOM 92 CA ASP A 7 -0.278 -3.219 2.022 1.00 0.00 C ATOM 93 C ASP A 7 1.211 -3.152 1.692 1.00 0.00 C ATOM 94 O ASP A 7 1.776 -2.067 1.553 1.00 0.00 O ATOM 95 CB ASP A 7 -0.522 -4.233 3.146 1.00 0.00 C ATOM 96 CG ASP A 7 -0.882 -5.614 2.629 1.00 0.00 C ATOM 97 OD1 ASP A 7 -1.923 -5.742 1.951 1.00 0.00 O ATOM 98 OD2 ASP A 7 -0.122 -6.567 2.903 1.00 0.00 O ATOM 0 H ASP A 7 -0.625 -4.258 0.233 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.602 -2.236 2.363 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.373 -4.304 3.765 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.325 -3.870 3.788 1.00 0.00 H new ATOM 103 N GLY A 8 1.841 -4.315 1.567 1.00 0.00 N ATOM 104 CA GLY A 8 3.257 -4.360 1.254 1.00 0.00 C ATOM 105 C GLY A 8 4.113 -3.751 2.350 1.00 0.00 C ATOM 106 O GLY A 8 3.607 -3.420 3.422 1.00 0.00 O ATOM 0 H GLY A 8 1.397 -5.227 1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.558 -5.395 1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.437 -3.829 0.319 1.00 0.00 H new ATOM 110 N PRO A 9 5.426 -3.590 2.108 1.00 0.00 N ATOM 111 CA PRO A 9 6.346 -3.013 3.094 1.00 0.00 C ATOM 112 C PRO A 9 6.086 -1.529 3.331 1.00 0.00 C ATOM 113 O PRO A 9 5.738 -0.793 2.407 1.00 0.00 O ATOM 114 CB PRO A 9 7.724 -3.220 2.461 1.00 0.00 C ATOM 115 CG PRO A 9 7.461 -3.306 0.997 1.00 0.00 C ATOM 116 CD PRO A 9 6.114 -3.958 0.857 1.00 0.00 C ATOM 0 HA PRO A 9 6.238 -3.480 4.073 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.395 -2.393 2.695 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.197 -4.129 2.832 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.465 -2.316 0.541 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.232 -3.891 0.496 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.579 -3.591 -0.019 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.200 -5.039 0.748 1.00 0.00 H new ATOM 124 N CYS A 10 6.259 -1.094 4.576 1.00 0.00 N ATOM 125 CA CYS A 10 6.045 0.303 4.936 1.00 0.00 C ATOM 126 C CYS A 10 6.965 0.716 6.081 1.00 0.00 C ATOM 127 O CYS A 10 6.980 0.010 7.111 1.00 0.00 O ATOM 128 CB CYS A 10 4.583 0.531 5.330 1.00 0.00 C ATOM 129 SG CYS A 10 3.589 1.361 4.047 1.00 0.00 S ATOM 130 OXT CYS A 10 7.663 1.742 5.937 1.00 0.00 O ATOM 0 H CYS A 10 6.547 -1.690 5.352 1.00 0.00 H new ATOM 0 HA CYS A 10 6.279 0.918 4.067 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.126 -0.431 5.563 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.552 1.128 6.242 1.00 0.00 H new ATOM 0 HG CYS A 10 2.369 1.507 4.471 1.00 0.00 H new