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+ -179:sc= 0 (180deg=-1.12e-05) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.546 2.584 0.664 1.00 0.00 N ATOM 2 CA GLY A 1 -9.309 1.958 -0.401 1.00 0.00 C ATOM 3 C GLY A 1 -8.429 1.145 -1.325 1.00 0.00 C ATOM 4 O GLY A 1 -8.829 0.095 -1.819 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.188 3.117 1.284 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.058 1.852 1.218 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.844 3.232 0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.074 1.313 0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.827 2.726 -0.976 1.00 0.00 H new ATOM 8 N SEC A 2 -7.213 1.622 -1.534 1.00 0.00 N ATOM 9 CA SEC A 2 -6.250 0.938 -2.381 1.00 0.00 C ATOM 10 CB SEC A 2 -5.427 1.961 -3.172 1.00 0.00 C ATOM 11 SE SEC A 2 -4.287 1.144 -4.560 1.00 0.00 SE ATOM 12 C SEC A 2 -5.356 0.086 -1.497 1.00 0.00 C ATOM 13 O SEC A 2 -4.140 0.164 -1.549 1.00 0.00 O ATOM 0 HA SEC A 2 -6.763 0.299 -3.100 1.00 0.00 H new ATOM 18 N SEC A 3 -5.987 -0.685 -0.639 1.00 0.00 N ATOM 19 CA SEC A 3 -5.268 -1.517 0.313 1.00 0.00 C ATOM 20 CB SEC A 3 -6.069 -1.570 1.603 1.00 0.00 C ATOM 21 SE SEC A 3 -4.940 -1.689 3.211 1.00 0.00 SE ATOM 22 C SEC A 3 -5.063 -2.930 -0.225 1.00 0.00 C ATOM 23 O SEC A 3 -4.664 -3.838 0.500 1.00 0.00 O ATOM 0 HA SEC A 3 -4.283 -1.085 0.489 1.00 0.00 H new ATOM 28 N SER A 4 -5.367 -3.106 -1.492 1.00 0.00 N ATOM 29 CA SER A 4 -5.256 -4.409 -2.145 1.00 0.00 C ATOM 30 C SER A 4 -3.867 -4.651 -2.749 1.00 0.00 C ATOM 31 O SER A 4 -3.699 -5.534 -3.589 1.00 0.00 O ATOM 32 CB SER A 4 -6.320 -4.517 -3.235 1.00 0.00 C ATOM 33 OG SER A 4 -7.590 -4.121 -2.741 1.00 0.00 O ATOM 0 H SER A 4 -5.697 -2.359 -2.103 1.00 0.00 H new ATOM 0 HA SER A 4 -5.409 -5.173 -1.383 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.043 -3.890 -4.083 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.370 -5.543 -3.600 1.00 0.00 H new ATOM 0 HG SER A 4 -8.257 -4.196 -3.455 1.00 0.00 H new ATOM 39 N ASP A 5 -2.876 -3.888 -2.310 1.00 0.00 N ATOM 40 CA ASP A 5 -1.509 -4.046 -2.801 1.00 0.00 C ATOM 41 C ASP A 5 -0.533 -3.612 -1.719 1.00 0.00 C ATOM 42 O ASP A 5 -0.742 -2.585 -1.081 1.00 0.00 O ATOM 43 CB ASP A 5 -1.290 -3.226 -4.083 1.00 0.00 C ATOM 44 CG ASP A 5 0.081 -3.445 -4.711 1.00 0.00 C ATOM 45 OD1 ASP A 5 1.098 -3.019 -4.123 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.150 -4.049 -5.798 1.00 0.00 O ATOM 0 H ASP A 5 -2.991 -3.152 -1.614 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.338 -5.095 -3.043 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.060 -3.487 -4.809 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.412 -2.167 -3.854 1.00 0.00 H new ATOM 51 N PRO A 6 0.534 -4.392 -1.479 1.00 0.00 N ATOM 52 CA PRO A 6 1.533 -4.079 -0.448 1.00 0.00 C ATOM 53 C PRO A 6 2.187 -2.717 -0.641 1.00 0.00 C ATOM 54 O PRO A 6 2.539 -2.043 0.324 1.00 0.00 O ATOM 55 CB PRO A 6 2.567 -5.201 -0.585 1.00 0.00 C ATOM 56 CG PRO A 6 1.844 -6.309 -1.270 1.00 0.00 C ATOM 57 CD PRO A 6 0.844 -5.651 -2.179 1.00 0.00 C ATOM 0 HA PRO A 6 1.076 -4.024 0.540 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.430 -4.874 -1.166 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.940 -5.516 0.390 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.534 -6.934 -1.837 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.348 -6.957 -0.547 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.259 -5.469 -3.170 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.045 -6.267 -2.313 1.00 0.00 H new ATOM 65 N ARG A 7 2.326 -2.303 -1.885 1.00 0.00 N ATOM 66 CA ARG A 7 2.910 -1.009 -2.195 1.00 0.00 C ATOM 67 C ARG A 7 1.916 0.082 -1.931 1.00 0.00 C ATOM 68 O ARG A 7 2.283 1.191 -1.587 1.00 0.00 O ATOM 69 CB ARG A 7 3.327 -0.945 -3.651 1.00 0.00 C ATOM 70 CG ARG A 7 4.578 -1.720 -3.923 1.00 0.00 C ATOM 71 CD ARG A 7 4.672 -2.119 -5.386 1.00 0.00 C ATOM 72 NE ARG A 7 3.464 -2.814 -5.844 1.00 0.00 N ATOM 73 CZ ARG A 7 3.313 -3.326 -7.065 1.00 0.00 C ATOM 74 NH1 ARG A 7 4.301 -3.246 -7.950 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.174 -3.918 -7.402 1.00 0.00 N ATOM 0 H ARG A 7 2.042 -2.845 -2.701 1.00 0.00 H new ATOM 0 HA ARG A 7 3.787 -0.875 -1.561 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.521 -1.332 -4.274 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.479 0.096 -3.937 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.447 -1.120 -3.651 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.599 -2.613 -3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.831 -1.229 -5.995 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.539 -2.764 -5.531 1.00 0.00 H new ATOM 0 HE ARG A 7 2.691 -2.912 -5.186 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.178 -2.792 -7.696 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.182 -3.639 -8.884 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.413 -3.982 -6.726 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.060 -4.309 -8.337 1.00 0.00 H new ATOM 89 N SEC A 8 0.659 -0.258 -2.107 1.00 0.00 N ATOM 90 CA SEC A 8 -0.429 0.677 -1.909 1.00 0.00 C ATOM 91 CB SEC A 8 -1.573 0.335 -2.853 1.00 0.00 C ATOM 92 SE SEC A 8 -2.199 1.888 -3.898 1.00 0.00 SE ATOM 93 C SEC A 8 -0.893 0.635 -0.465 1.00 0.00 C ATOM 94 O SEC A 8 -1.787 1.371 -0.056 1.00 0.00 O ATOM 0 HA SEC A 8 -0.085 1.688 -2.128 1.00 0.00 H new ATOM 99 N ALA A 9 -0.261 -0.235 0.303 1.00 0.00 N ATOM 100 CA ALA A 9 -0.580 -0.388 1.710 1.00 0.00 C ATOM 101 C ALA A 9 -0.198 0.866 2.479 1.00 0.00 C ATOM 102 O ALA A 9 -0.745 1.142 3.545 1.00 0.00 O ATOM 103 CB ALA A 9 0.114 -1.609 2.293 1.00 0.00 C ATOM 0 H ALA A 9 0.482 -0.850 -0.028 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.656 -0.536 1.803 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.140 -1.703 3.349 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.213 -2.502 1.760 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.193 -1.499 2.188 1.00 0.00 H new ATOM 109 N TRP A 10 0.738 1.636 1.932 1.00 0.00 N ATOM 110 CA TRP A 10 1.160 2.859 2.592 1.00 0.00 C ATOM 111 C TRP A 10 0.119 3.925 2.292 1.00 0.00 C ATOM 112 O TRP A 10 0.039 4.956 2.957 1.00 0.00 O ATOM 113 CB TRP A 10 2.567 3.314 2.134 1.00 0.00 C ATOM 114 CG TRP A 10 2.639 4.425 1.098 1.00 0.00 C ATOM 115 CD1 TRP A 10 3.311 5.603 1.273 1.00 0.00 C ATOM 116 CD2 TRP A 10 2.062 4.501 -0.225 1.00 0.00 C ATOM 117 NE1 TRP A 10 3.196 6.396 0.161 1.00 0.00 N ATOM 118 CE2 TRP A 10 2.436 5.748 -0.770 1.00 0.00 C ATOM 119 CE3 TRP A 10 1.274 3.654 -1.001 1.00 0.00 C ATOM 120 CZ2 TRP A 10 2.050 6.157 -2.044 1.00 0.00 C ATOM 121 CZ3 TRP A 10 0.891 4.061 -2.267 1.00 0.00 C ATOM 122 CH2 TRP A 10 1.280 5.302 -2.777 1.00 0.00 C ATOM 0 H TRP A 10 1.209 1.437 1.049 1.00 0.00 H new ATOM 0 HA TRP A 10 1.235 2.685 3.665 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.120 3.639 3.016 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.088 2.445 1.733 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.857 5.872 2.165 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.611 7.321 0.047 1.00 0.00 H new ATOM 0 HE3 TRP A 10 0.966 2.692 -0.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.350 7.117 -2.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.280 3.407 -2.872 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.966 5.590 -3.769 1.00 0.00 H new ATOM 133 N ARG A 11 -0.675 3.651 1.256 1.00 0.00 N ATOM 134 CA ARG A 11 -1.711 4.561 0.826 1.00 0.00 C ATOM 135 C ARG A 11 -2.909 4.476 1.768 1.00 0.00 C ATOM 136 O ARG A 11 -3.518 5.485 2.115 1.00 0.00 O ATOM 137 CB ARG A 11 -2.146 4.264 -0.612 1.00 0.00 C ATOM 138 CG ARG A 11 -3.016 5.352 -1.220 1.00 0.00 C ATOM 139 CD ARG A 11 -3.312 5.074 -2.686 1.00 0.00 C ATOM 140 NE ARG A 11 -4.036 6.179 -3.326 1.00 0.00 N ATOM 141 CZ ARG A 11 -3.504 7.379 -3.581 1.00 0.00 C ATOM 142 NH1 ARG A 11 -2.228 7.624 -3.294 1.00 0.00 N ATOM 143 NH2 ARG A 11 -4.249 8.331 -4.138 1.00 0.00 N ATOM 0 H ARG A 11 -0.611 2.797 0.702 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.307 5.573 0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.259 4.131 -1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.692 3.321 -0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.952 5.423 -0.666 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.515 6.315 -1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.376 4.900 -3.217 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.901 4.160 -2.769 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.008 6.021 -3.593 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.650 6.894 -2.877 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.828 8.541 -3.491 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.225 8.145 -4.370 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.844 9.247 -4.333 1.00 0.00 H new ATOM 157 N SEC A 12 -3.238 3.252 2.170 1.00 0.00 N ATOM 158 CA SEC A 12 -4.357 3.008 3.074 1.00 0.00 C ATOM 159 CB SEC A 12 -4.956 1.622 2.810 1.00 0.00 C ATOM 160 SE SEC A 12 -3.609 0.179 2.897 1.00 0.00 SE ATOM 161 C SEC A 12 -3.912 3.106 4.530 1.00 0.00 C ATOM 162 O SEC A 12 -4.728 3.342 5.423 1.00 0.00 O ATOM 0 HA SEC A 12 -5.114 3.770 2.890 1.00 0.00 H new TER 167 SEC A 12