USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 NoAdj-H: A 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 3 SEC H2 : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 3 SEC H : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H2 : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -176:sc= 0 (180deg=-0.0116) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.352 2.713 0.918 1.00 0.00 N ATOM 2 CA GLY A 1 -9.192 2.055 -0.066 1.00 0.00 C ATOM 3 C GLY A 1 -8.391 1.191 -1.017 1.00 0.00 C ATOM 4 O GLY A 1 -8.818 0.103 -1.394 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.949 3.239 1.588 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.798 2.000 1.434 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.707 3.373 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.933 1.440 0.445 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.739 2.807 -0.635 1.00 0.00 H new ATOM 8 N SEC A 2 -7.209 1.663 -1.374 1.00 0.00 N ATOM 9 CA SEC A 2 -6.320 0.927 -2.258 1.00 0.00 C ATOM 10 CB SEC A 2 -5.593 1.887 -3.209 1.00 0.00 C ATOM 11 SE SEC A 2 -4.397 0.965 -4.483 1.00 0.00 SE ATOM 12 C SEC A 2 -5.333 0.173 -1.398 1.00 0.00 C ATOM 13 O SEC A 2 -4.139 0.317 -1.530 1.00 0.00 O ATOM 0 HA SEC A 2 -6.889 0.229 -2.873 1.00 0.00 H new ATOM 18 N SEC A 3 -5.847 -0.570 -0.451 1.00 0.00 N ATOM 19 CA SEC A 3 -4.990 -1.275 0.485 1.00 0.00 C ATOM 20 CB SEC A 3 -5.656 -1.250 1.849 1.00 0.00 C ATOM 21 SE SEC A 3 -4.364 -1.106 3.324 1.00 0.00 SE ATOM 22 C SEC A 3 -4.733 -2.718 0.048 1.00 0.00 C ATOM 23 O SEC A 3 -4.163 -3.515 0.788 1.00 0.00 O ATOM 0 HA SEC A 3 -4.021 -0.778 0.521 1.00 0.00 H new ATOM 28 N SER A 4 -5.179 -3.042 -1.146 1.00 0.00 N ATOM 29 CA SER A 4 -5.037 -4.393 -1.691 1.00 0.00 C ATOM 30 C SER A 4 -3.732 -4.599 -2.477 1.00 0.00 C ATOM 31 O SER A 4 -3.671 -5.448 -3.365 1.00 0.00 O ATOM 32 CB SER A 4 -6.234 -4.696 -2.591 1.00 0.00 C ATOM 33 OG SER A 4 -7.450 -4.355 -1.944 1.00 0.00 O ATOM 0 H SER A 4 -5.649 -2.387 -1.771 1.00 0.00 H new ATOM 0 HA SER A 4 -5.000 -5.079 -0.845 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.144 -4.138 -3.523 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.240 -5.754 -2.852 1.00 0.00 H new ATOM 0 HG SER A 4 -8.204 -4.555 -2.538 1.00 0.00 H new ATOM 39 N ASP A 5 -2.691 -3.848 -2.140 1.00 0.00 N ATOM 40 CA ASP A 5 -1.396 -3.983 -2.815 1.00 0.00 C ATOM 41 C ASP A 5 -0.274 -3.575 -1.864 1.00 0.00 C ATOM 42 O ASP A 5 -0.431 -2.634 -1.097 1.00 0.00 O ATOM 43 CB ASP A 5 -1.359 -3.142 -4.105 1.00 0.00 C ATOM 44 CG ASP A 5 0.005 -3.144 -4.788 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.947 -2.533 -4.246 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.150 -3.770 -5.860 1.00 0.00 O ATOM 0 H ASP A 5 -2.713 -3.140 -1.406 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.253 -5.026 -3.098 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.106 -3.523 -4.801 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.638 -2.115 -3.869 1.00 0.00 H new ATOM 51 N PRO A 6 0.865 -4.291 -1.881 1.00 0.00 N ATOM 52 CA PRO A 6 2.010 -4.005 -0.998 1.00 0.00 C ATOM 53 C PRO A 6 2.480 -2.544 -1.027 1.00 0.00 C ATOM 54 O PRO A 6 2.918 -2.011 -0.011 1.00 0.00 O ATOM 55 CB PRO A 6 3.109 -4.920 -1.542 1.00 0.00 C ATOM 56 CG PRO A 6 2.378 -6.051 -2.176 1.00 0.00 C ATOM 57 CD PRO A 6 1.119 -5.460 -2.745 1.00 0.00 C ATOM 0 HA PRO A 6 1.745 -4.176 0.045 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.737 -4.399 -2.265 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.765 -5.269 -0.744 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.979 -6.516 -2.957 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.150 -6.827 -1.445 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.248 -5.168 -3.787 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.292 -6.170 -2.713 1.00 0.00 H new ATOM 65 N ARG A 7 2.380 -1.900 -2.183 1.00 0.00 N ATOM 66 CA ARG A 7 2.795 -0.503 -2.330 1.00 0.00 C ATOM 67 C ARG A 7 1.610 0.427 -2.285 1.00 0.00 C ATOM 68 O ARG A 7 1.669 1.574 -2.728 1.00 0.00 O ATOM 69 CB ARG A 7 3.504 -0.288 -3.644 1.00 0.00 C ATOM 70 CG ARG A 7 4.838 -0.989 -3.737 1.00 0.00 C ATOM 71 CD ARG A 7 5.312 -1.098 -5.186 1.00 0.00 C ATOM 72 NE ARG A 7 4.200 -1.297 -6.130 1.00 0.00 N ATOM 73 CZ ARG A 7 3.353 -2.339 -6.115 1.00 0.00 C ATOM 74 NH1 ARG A 7 3.568 -3.376 -5.310 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.305 -2.356 -6.930 1.00 0.00 N ATOM 0 H ARG A 7 2.014 -2.321 -3.037 1.00 0.00 H new ATOM 0 HA ARG A 7 3.467 -0.285 -1.500 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.863 -0.637 -4.454 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.654 0.781 -3.795 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.578 -0.445 -3.151 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.758 -1.986 -3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.856 -0.193 -5.456 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.012 -1.929 -5.274 1.00 0.00 H new ATOM 0 HE ARG A 7 4.062 -0.589 -6.851 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.383 -3.385 -4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.918 -4.162 -5.307 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.143 -1.577 -7.568 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.662 -3.148 -6.918 1.00 0.00 H new ATOM 89 N SEC A 8 0.546 -0.083 -1.758 1.00 0.00 N ATOM 90 CA SEC A 8 -0.680 0.660 -1.647 1.00 0.00 C ATOM 91 CB SEC A 8 -1.651 0.233 -2.749 1.00 0.00 C ATOM 92 SE SEC A 8 -2.334 1.764 -3.799 1.00 0.00 SE ATOM 93 C SEC A 8 -1.258 0.455 -0.253 1.00 0.00 C ATOM 94 O SEC A 8 -2.117 1.211 0.198 1.00 0.00 O ATOM 0 HA SEC A 8 -0.495 1.726 -1.782 1.00 0.00 H new ATOM 0 H SEC A 8 0.885 -0.629 -0.966 1.00 0.00 H new ATOM 99 N ALA A 9 -0.733 -0.551 0.446 1.00 0.00 N ATOM 100 CA ALA A 9 -1.145 -0.832 1.807 1.00 0.00 C ATOM 101 C ALA A 9 -0.780 0.364 2.653 1.00 0.00 C ATOM 102 O ALA A 9 -1.594 0.896 3.401 1.00 0.00 O ATOM 103 CB ALA A 9 -0.478 -2.097 2.328 1.00 0.00 C ATOM 0 H ALA A 9 -0.019 -1.183 0.084 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.220 -1.005 1.847 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.804 -2.285 3.351 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.756 -2.941 1.697 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.605 -1.972 2.309 1.00 0.00 H new ATOM 109 N TRP A 10 0.439 0.838 2.457 1.00 0.00 N ATOM 110 CA TRP A 10 0.897 2.027 3.140 1.00 0.00 C ATOM 111 C TRP A 10 0.565 3.254 2.303 1.00 0.00 C ATOM 112 O TRP A 10 1.333 4.213 2.212 1.00 0.00 O ATOM 113 CB TRP A 10 2.388 1.966 3.495 1.00 0.00 C ATOM 114 CG TRP A 10 3.312 1.282 2.520 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.034 0.151 2.775 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.682 1.696 1.188 1.00 0.00 C ATOM 117 NE1 TRP A 10 4.821 -0.166 1.701 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.628 0.762 0.716 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.315 2.752 0.344 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.208 0.857 -0.545 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.893 2.841 -0.906 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.833 1.902 -1.338 1.00 0.00 C ATOM 0 H TRP A 10 1.125 0.416 1.831 1.00 0.00 H new ATOM 0 HA TRP A 10 0.371 2.094 4.092 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.742 2.988 3.633 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.484 1.463 4.457 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.990 -0.414 3.695 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.451 -0.966 1.645 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.591 3.485 0.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.930 0.129 -0.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.613 3.652 -1.563 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.272 2.005 -2.319 1.00 0.00 H new ATOM 133 N ARG A 11 -0.608 3.198 1.693 1.00 0.00 N ATOM 134 CA ARG A 11 -1.106 4.266 0.853 1.00 0.00 C ATOM 135 C ARG A 11 -2.628 4.384 1.019 1.00 0.00 C ATOM 136 O ARG A 11 -3.251 5.327 0.531 1.00 0.00 O ATOM 137 CB ARG A 11 -0.742 4.000 -0.612 1.00 0.00 C ATOM 138 CG ARG A 11 -1.014 5.172 -1.541 1.00 0.00 C ATOM 139 CD ARG A 11 -0.290 6.431 -1.080 1.00 0.00 C ATOM 140 NE ARG A 11 1.160 6.234 -0.966 1.00 0.00 N ATOM 141 CZ ARG A 11 1.984 6.063 -2.004 1.00 0.00 C ATOM 142 NH1 ARG A 11 1.513 6.074 -3.248 1.00 0.00 N ATOM 143 NH2 ARG A 11 3.284 5.883 -1.793 1.00 0.00 N ATOM 0 H ARG A 11 -1.243 2.403 1.770 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.645 5.206 1.154 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.315 3.741 -0.671 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.303 3.134 -0.963 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.695 4.918 -2.552 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.086 5.363 -1.583 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.490 7.239 -1.783 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.688 6.743 -0.114 1.00 0.00 H new ATOM 0 HE ARG A 11 1.566 6.227 -0.031 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.516 6.214 -3.415 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.148 5.943 -4.035 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.650 5.876 -0.841 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.916 5.752 -2.583 1.00 0.00 H new ATOM 157 N SEC A 12 -3.219 3.409 1.713 1.00 0.00 N ATOM 158 CA SEC A 12 -4.655 3.379 1.951 1.00 0.00 C ATOM 159 CB SEC A 12 -5.130 1.928 2.115 1.00 0.00 C ATOM 160 SE SEC A 12 -4.625 1.136 3.861 1.00 0.00 SE ATOM 161 C SEC A 12 -5.010 4.174 3.205 1.00 0.00 C ATOM 162 O SEC A 12 -4.230 5.006 3.670 1.00 0.00 O ATOM 0 HA SEC A 12 -5.153 3.831 1.094 1.00 0.00 H new TER 167 SEC A 12