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 -65:sc= 1.17 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.449 1.405 -0.657 1.00 0.00 N ATOM 24 CA LEU A 3 -0.601 1.254 -1.659 1.00 0.00 C ATOM 25 C LEU A 3 -1.967 1.078 -0.995 1.00 0.00 C ATOM 26 O LEU A 3 -2.087 0.388 0.018 1.00 0.00 O ATOM 27 CB LEU A 3 -0.302 0.057 -2.563 1.00 0.00 C ATOM 28 CG LEU A 3 0.768 0.294 -3.632 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.218 1.158 -4.756 1.00 0.00 C ATOM 30 CD2 LEU A 3 2.006 0.934 -3.021 1.00 0.00 C ATOM 0 HA LEU A 3 -0.626 2.160 -2.264 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.011 -0.779 -1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.226 -0.243 -3.058 1.00 0.00 H new ATOM 0 HG LEU A 3 1.054 -0.671 -4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.993 1.316 -5.506 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.635 0.658 -5.215 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.099 2.120 -4.354 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.754 1.094 -3.798 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.738 1.891 -2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.415 0.276 -2.254 1.00 0.00 H new ATOM 42 N PRO A 4 -3.020 1.700 -1.557 1.00 0.00 N ATOM 43 CA PRO A 4 -4.379 1.605 -1.008 1.00 0.00 C ATOM 44 C PRO A 4 -4.894 0.172 -0.977 1.00 0.00 C ATOM 45 O PRO A 4 -5.376 -0.306 0.050 1.00 0.00 O ATOM 46 CB PRO A 4 -5.224 2.444 -1.975 1.00 0.00 C ATOM 47 CG PRO A 4 -4.251 3.327 -2.675 1.00 0.00 C ATOM 48 CD PRO A 4 -2.977 2.541 -2.766 1.00 0.00 C ATOM 0 HA PRO A 4 -4.417 1.951 0.025 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.760 1.810 -2.681 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.972 3.028 -1.439 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.614 3.600 -3.666 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.099 4.255 -2.124 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.937 1.940 -3.675 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.102 3.191 -2.775 1.00 0.00 H new ATOM 56 N TRP A 5 -4.793 -0.506 -2.114 1.00 0.00 N ATOM 57 CA TRP A 5 -5.255 -1.885 -2.228 1.00 0.00 C ATOM 58 C TRP A 5 -4.094 -2.868 -2.111 1.00 0.00 C ATOM 59 O TRP A 5 -4.143 -3.967 -2.663 1.00 0.00 O ATOM 60 CB TRP A 5 -5.989 -2.097 -3.557 1.00 0.00 C ATOM 61 CG TRP A 5 -5.420 -1.301 -4.694 1.00 0.00 C ATOM 62 CD1 TRP A 5 -4.218 -1.496 -5.309 1.00 0.00 C ATOM 63 CD2 TRP A 5 -6.027 -0.180 -5.347 1.00 0.00 C ATOM 64 NE1 TRP A 5 -4.042 -0.570 -6.308 1.00 0.00 N ATOM 65 CE2 TRP A 5 -5.139 0.250 -6.351 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.237 0.501 -5.182 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -5.423 1.329 -7.184 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.517 1.572 -6.010 1.00 0.00 C ATOM 69 CH2 TRP A 5 -6.614 1.976 -7.000 1.00 0.00 C ATOM 0 H TRP A 5 -4.395 -0.123 -2.971 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.946 -2.073 -1.406 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.957 -3.156 -3.815 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.038 -1.832 -3.429 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.508 -2.267 -5.048 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.227 -0.504 -6.918 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.940 0.196 -4.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.728 1.644 -7.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.448 2.106 -5.891 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.863 2.816 -7.632 1.00 0.00 H new ATOM 80 N SER A 6 -3.053 -2.469 -1.385 1.00 0.00 N ATOM 81 CA SER A 6 -1.881 -3.319 -1.191 1.00 0.00 C ATOM 82 C SER A 6 -0.802 -2.579 -0.407 1.00 0.00 C ATOM 83 O SER A 6 0.358 -2.538 -0.818 1.00 0.00 O ATOM 84 CB SER A 6 -1.324 -3.780 -2.541 1.00 0.00 C ATOM 85 OG SER A 6 -0.067 -4.415 -2.385 1.00 0.00 O ATOM 0 H SER A 6 -2.997 -1.562 -0.921 1.00 0.00 H new ATOM 0 HA SER A 6 -2.188 -4.195 -0.619 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.026 -4.468 -3.012 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.222 -2.923 -3.207 1.00 0.00 H new ATOM 0 HG SER A 6 0.589 -3.766 -2.055 1.00 0.00 H new ATOM 91 N ASP A 7 -1.199 -1.992 0.725 1.00 0.00 N ATOM 92 CA ASP A 7 -0.283 -1.238 1.588 1.00 0.00 C ATOM 93 C ASP A 7 1.148 -1.770 1.508 1.00 0.00 C ATOM 94 O ASP A 7 2.024 -1.127 0.931 1.00 0.00 O ATOM 95 CB ASP A 7 -0.770 -1.267 3.041 1.00 0.00 C ATOM 96 CG ASP A 7 -1.459 -2.569 3.407 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.963 -3.639 2.998 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.496 -2.517 4.103 1.00 0.00 O ATOM 0 H ASP A 7 -2.159 -2.025 1.069 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.276 -0.209 1.229 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.079 -1.111 3.707 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.459 -0.439 3.205 1.00 0.00 H new ATOM 103 N GLY A 8 1.377 -2.947 2.082 1.00 0.00 N ATOM 104 CA GLY A 8 2.701 -3.539 2.054 1.00 0.00 C ATOM 105 C GLY A 8 3.639 -2.922 3.077 1.00 0.00 C ATOM 106 O GLY A 8 3.503 -1.747 3.418 1.00 0.00 O ATOM 0 H GLY A 8 0.670 -3.501 2.565 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.620 -4.610 2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.127 -3.420 1.058 1.00 0.00 H new ATOM 110 N PRO A 9 4.611 -3.699 3.587 1.00 0.00 N ATOM 111 CA PRO A 9 5.574 -3.213 4.581 1.00 0.00 C ATOM 112 C PRO A 9 6.581 -2.235 3.986 1.00 0.00 C ATOM 113 O PRO A 9 7.701 -2.613 3.645 1.00 0.00 O ATOM 114 CB PRO A 9 6.279 -4.490 5.042 1.00 0.00 C ATOM 115 CG PRO A 9 6.166 -5.420 3.885 1.00 0.00 C ATOM 116 CD PRO A 9 4.845 -5.113 3.236 1.00 0.00 C ATOM 0 HA PRO A 9 5.086 -2.662 5.385 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.321 -4.298 5.296 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.806 -4.905 5.932 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.988 -5.274 3.185 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.208 -6.459 4.213 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.885 -5.258 2.156 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.052 -5.758 3.615 1.00 0.00 H new ATOM 124 N CYS A 10 6.175 -0.975 3.865 1.00 0.00 N ATOM 125 CA CYS A 10 7.044 0.057 3.312 1.00 0.00 C ATOM 126 C CYS A 10 7.830 0.756 4.416 1.00 0.00 C ATOM 127 O CYS A 10 8.036 0.133 5.479 1.00 0.00 O ATOM 128 CB CYS A 10 6.220 1.081 2.530 1.00 0.00 C ATOM 129 SG CYS A 10 5.906 0.616 0.796 1.00 0.00 S ATOM 130 OXT CYS A 10 8.233 1.920 4.209 1.00 0.00 O ATOM 0 H CYS A 10 5.251 -0.645 4.142 1.00 0.00 H new ATOM 0 HA CYS A 10 7.751 -0.423 2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.265 1.225 3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.738 2.040 2.550 1.00 0.00 H new ATOM 0 HG CYS A 10 5.200 1.543 0.219 1.00 0.00 H new