USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, 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 8 SEC H : 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=-0.0145) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.521 2.888 0.465 1.00 0.00 N ATOM 2 CA GLY A 1 -9.298 2.241 -0.578 1.00 0.00 C ATOM 3 C GLY A 1 -8.458 1.292 -1.405 1.00 0.00 C ATOM 4 O GLY A 1 -8.910 0.218 -1.791 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.148 3.477 1.050 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.070 2.165 1.061 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.789 3.486 0.032 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.125 1.693 -0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.734 2.999 -1.228 1.00 0.00 H new ATOM 8 N SEC A 2 -7.215 1.676 -1.639 1.00 0.00 N ATOM 9 CA SEC A 2 -6.283 0.855 -2.385 1.00 0.00 C ATOM 10 CB SEC A 2 -5.393 1.720 -3.290 1.00 0.00 C ATOM 11 SE SEC A 2 -4.320 0.650 -4.558 1.00 0.00 SE ATOM 12 C SEC A 2 -5.457 0.096 -1.378 1.00 0.00 C ATOM 13 O SEC A 2 -4.265 0.268 -1.273 1.00 0.00 O ATOM 0 HA SEC A 2 -6.816 0.165 -3.039 1.00 0.00 H new ATOM 18 N SEC A 3 -6.125 -0.669 -0.560 1.00 0.00 N ATOM 19 CA SEC A 3 -5.458 -1.388 0.510 1.00 0.00 C ATOM 20 CB SEC A 3 -6.371 -1.371 1.719 1.00 0.00 C ATOM 21 SE SEC A 3 -5.393 -1.259 3.421 1.00 0.00 SE ATOM 22 C SEC A 3 -5.137 -2.832 0.118 1.00 0.00 C ATOM 23 O SEC A 3 -4.824 -3.664 0.965 1.00 0.00 O ATOM 0 HA SEC A 3 -4.508 -0.901 0.728 1.00 0.00 H new ATOM 28 N SER A 4 -5.262 -3.132 -1.159 1.00 0.00 N ATOM 29 CA SER A 4 -5.035 -4.493 -1.653 1.00 0.00 C ATOM 30 C SER A 4 -3.711 -4.676 -2.417 1.00 0.00 C ATOM 31 O SER A 4 -3.613 -5.553 -3.273 1.00 0.00 O ATOM 32 CB SER A 4 -6.205 -4.897 -2.547 1.00 0.00 C ATOM 33 OG SER A 4 -7.442 -4.651 -1.896 1.00 0.00 O ATOM 0 H SER A 4 -5.519 -2.458 -1.880 1.00 0.00 H new ATOM 0 HA SER A 4 -4.963 -5.135 -0.775 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.164 -4.339 -3.483 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.126 -5.954 -2.802 1.00 0.00 H new ATOM 0 HG SER A 4 -8.180 -4.914 -2.485 1.00 0.00 H new ATOM 39 N ASP A 5 -2.691 -3.889 -2.097 1.00 0.00 N ATOM 40 CA ASP A 5 -1.384 -4.025 -2.756 1.00 0.00 C ATOM 41 C ASP A 5 -0.278 -3.555 -1.819 1.00 0.00 C ATOM 42 O ASP A 5 -0.472 -2.597 -1.081 1.00 0.00 O ATOM 43 CB ASP A 5 -1.326 -3.225 -4.071 1.00 0.00 C ATOM 44 CG ASP A 5 0.035 -3.318 -4.753 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.292 -4.318 -5.450 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.877 -2.412 -4.559 1.00 0.00 O ATOM 0 H ASP A 5 -2.736 -3.153 -1.392 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.240 -5.079 -2.996 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.095 -3.593 -4.750 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.555 -2.179 -3.866 1.00 0.00 H new ATOM 51 N PRO A 6 0.890 -4.224 -1.815 1.00 0.00 N ATOM 52 CA PRO A 6 2.016 -3.854 -0.946 1.00 0.00 C ATOM 53 C PRO A 6 2.418 -2.379 -1.070 1.00 0.00 C ATOM 54 O PRO A 6 2.817 -1.755 -0.091 1.00 0.00 O ATOM 55 CB PRO A 6 3.154 -4.755 -1.432 1.00 0.00 C ATOM 56 CG PRO A 6 2.472 -5.933 -2.034 1.00 0.00 C ATOM 57 CD PRO A 6 1.201 -5.407 -2.642 1.00 0.00 C ATOM 0 HA PRO A 6 1.762 -3.983 0.106 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.780 -4.243 -2.163 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.804 -5.052 -0.609 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.101 -6.404 -2.790 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.260 -6.690 -1.279 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.337 -5.140 -3.690 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.401 -6.146 -2.603 1.00 0.00 H new ATOM 65 N ARG A 7 2.295 -1.825 -2.273 1.00 0.00 N ATOM 66 CA ARG A 7 2.635 -0.421 -2.525 1.00 0.00 C ATOM 67 C ARG A 7 1.437 0.471 -2.335 1.00 0.00 C ATOM 68 O ARG A 7 1.416 1.629 -2.745 1.00 0.00 O ATOM 69 CB ARG A 7 3.128 -0.241 -3.939 1.00 0.00 C ATOM 70 CG ARG A 7 4.479 -0.857 -4.182 1.00 0.00 C ATOM 71 CD ARG A 7 4.564 -1.445 -5.583 1.00 0.00 C ATOM 72 NE ARG A 7 3.428 -2.331 -5.873 1.00 0.00 N ATOM 73 CZ ARG A 7 3.333 -3.099 -6.958 1.00 0.00 C ATOM 74 NH1 ARG A 7 4.305 -3.101 -7.865 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.264 -3.867 -7.136 1.00 0.00 N ATOM 0 H ARG A 7 1.961 -2.327 -3.095 1.00 0.00 H new ATOM 0 HA ARG A 7 3.414 -0.148 -1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.406 -0.682 -4.627 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.176 0.824 -4.167 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.255 -0.103 -4.052 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.665 -1.637 -3.444 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.591 -0.638 -6.315 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.495 -2.002 -5.688 1.00 0.00 H new ATOM 0 HE ARG A 7 2.662 -2.360 -5.200 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.128 -2.513 -7.732 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.228 -3.690 -8.694 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.516 -3.869 -6.442 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.191 -4.455 -7.966 1.00 0.00 H new ATOM 89 N SEC A 8 0.446 -0.092 -1.734 1.00 0.00 N ATOM 90 CA SEC A 8 -0.787 0.595 -1.487 1.00 0.00 C ATOM 91 CB SEC A 8 -1.848 0.077 -2.444 1.00 0.00 C ATOM 92 SE SEC A 8 -2.173 1.286 -3.970 1.00 0.00 SE ATOM 93 C SEC A 8 -1.194 0.410 -0.037 1.00 0.00 C ATOM 94 O SEC A 8 -2.028 1.147 0.485 1.00 0.00 O ATOM 0 HA SEC A 8 -0.667 1.664 -1.661 1.00 0.00 H new ATOM 99 N ALA A 9 -0.565 -0.559 0.623 1.00 0.00 N ATOM 100 CA ALA A 9 -0.823 -0.812 2.026 1.00 0.00 C ATOM 101 C ALA A 9 -0.374 0.403 2.807 1.00 0.00 C ATOM 102 O ALA A 9 -1.034 0.850 3.742 1.00 0.00 O ATOM 103 CB ALA A 9 -0.111 -2.071 2.492 1.00 0.00 C ATOM 0 H ALA A 9 0.127 -1.179 0.202 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.887 -0.981 2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.321 -2.238 3.548 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.464 -2.924 1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.963 -1.955 2.350 1.00 0.00 H new ATOM 109 N TRP A 10 0.724 0.987 2.353 1.00 0.00 N ATOM 110 CA TRP A 10 1.219 2.206 2.951 1.00 0.00 C ATOM 111 C TRP A 10 0.709 3.403 2.161 1.00 0.00 C ATOM 112 O TRP A 10 1.368 4.434 2.044 1.00 0.00 O ATOM 113 CB TRP A 10 2.748 2.225 3.098 1.00 0.00 C ATOM 114 CG TRP A 10 3.570 1.557 2.023 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.337 0.441 2.194 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.788 1.984 0.662 1.00 0.00 C ATOM 117 NE1 TRP A 10 5.011 0.143 1.038 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.694 1.070 0.086 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.312 3.036 -0.131 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.135 1.184 -1.229 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.751 3.144 -1.435 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.657 2.225 -1.973 1.00 0.00 C ATOM 0 H TRP A 10 1.283 0.635 1.576 1.00 0.00 H new ATOM 0 HA TRP A 10 0.833 2.260 3.969 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.065 3.266 3.162 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.998 1.756 4.050 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.404 -0.127 3.110 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.647 -0.644 0.909 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.612 3.752 0.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.832 0.473 -1.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.388 3.953 -2.051 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.985 2.340 -2.996 1.00 0.00 H new ATOM 133 N ARG A 11 -0.498 3.242 1.637 1.00 0.00 N ATOM 134 CA ARG A 11 -1.163 4.275 0.866 1.00 0.00 C ATOM 135 C ARG A 11 -2.615 4.412 1.337 1.00 0.00 C ATOM 136 O ARG A 11 -3.200 5.495 1.282 1.00 0.00 O ATOM 137 CB ARG A 11 -1.115 3.954 -0.633 1.00 0.00 C ATOM 138 CG ARG A 11 -1.765 5.015 -1.506 1.00 0.00 C ATOM 139 CD ARG A 11 -1.085 6.366 -1.339 1.00 0.00 C ATOM 140 NE ARG A 11 -1.787 7.436 -2.053 1.00 0.00 N ATOM 141 CZ ARG A 11 -2.966 7.946 -1.679 1.00 0.00 C ATOM 142 NH1 ARG A 11 -3.568 7.522 -0.570 1.00 0.00 N ATOM 143 NH2 ARG A 11 -3.539 8.897 -2.413 1.00 0.00 N ATOM 0 H ARG A 11 -1.043 2.386 1.737 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.643 5.220 1.023 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.075 3.833 -0.937 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.611 2.999 -0.807 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.716 4.708 -2.551 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.821 5.103 -1.249 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.031 6.614 -0.279 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.060 6.301 -1.703 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.348 7.817 -2.891 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.131 6.801 0.004 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.467 7.918 -0.294 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.079 9.235 -3.258 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.438 9.288 -2.130 1.00 0.00 H new ATOM 157 N SEC A 12 -3.186 3.298 1.799 1.00 0.00 N ATOM 158 CA SEC A 12 -4.560 3.257 2.288 1.00 0.00 C ATOM 159 CB SEC A 12 -5.120 1.836 2.135 1.00 0.00 C ATOM 160 SE SEC A 12 -3.928 0.468 2.928 1.00 0.00 SE ATOM 161 C SEC A 12 -4.622 3.660 3.758 1.00 0.00 C ATOM 162 O SEC A 12 -5.222 4.678 4.104 1.00 0.00 O ATOM 0 HA SEC A 12 -5.154 3.959 1.702 1.00 0.00 H new TER 167 SEC A 12