USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.978 1.662 0.340 1.00 0.00 N ATOM 2 CA GLY A 1 -9.222 2.352 -0.685 1.00 0.00 C ATOM 3 C GLY A 1 -8.355 1.403 -1.485 1.00 0.00 C ATOM 4 O GLY A 1 -8.803 0.331 -1.886 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.558 2.348 0.864 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.596 0.953 -0.103 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.323 1.190 0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.908 2.869 -1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.595 3.114 -0.222 1.00 0.00 H new ATOM 8 N SEC A 2 -7.100 1.773 -1.679 1.00 0.00 N ATOM 9 CA SEC A 2 -6.157 0.938 -2.395 1.00 0.00 C ATOM 10 CB SEC A 2 -5.231 1.793 -3.273 1.00 0.00 C ATOM 11 SE SEC A 2 -4.194 0.723 -4.571 1.00 0.00 SE ATOM 12 C SEC A 2 -5.369 0.170 -1.360 1.00 0.00 C ATOM 13 O SEC A 2 -4.175 0.313 -1.238 1.00 0.00 O ATOM 0 HA SEC A 2 -6.678 0.252 -3.063 1.00 0.00 H new ATOM 18 N SEC A 3 -6.074 -0.563 -0.543 1.00 0.00 N ATOM 19 CA SEC A 3 -5.445 -1.281 0.551 1.00 0.00 C ATOM 20 CB SEC A 3 -6.378 -1.219 1.745 1.00 0.00 C ATOM 21 SE SEC A 3 -5.422 -1.101 3.459 1.00 0.00 SE ATOM 22 C SEC A 3 -5.154 -2.739 0.192 1.00 0.00 C ATOM 23 O SEC A 3 -4.843 -3.554 1.055 1.00 0.00 O ATOM 0 HA SEC A 3 -4.486 -0.814 0.776 1.00 0.00 H new ATOM 28 N SER A 4 -5.293 -3.065 -1.076 1.00 0.00 N ATOM 29 CA SER A 4 -5.086 -4.440 -1.538 1.00 0.00 C ATOM 30 C SER A 4 -3.794 -4.634 -2.350 1.00 0.00 C ATOM 31 O SER A 4 -3.735 -5.506 -3.215 1.00 0.00 O ATOM 32 CB SER A 4 -6.291 -4.868 -2.373 1.00 0.00 C ATOM 33 OG SER A 4 -7.501 -4.602 -1.682 1.00 0.00 O ATOM 0 H SER A 4 -5.548 -2.405 -1.811 1.00 0.00 H new ATOM 0 HA SER A 4 -4.980 -5.063 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.286 -4.338 -3.325 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.223 -5.932 -2.600 1.00 0.00 H new ATOM 0 HG SER A 4 -8.261 -4.881 -2.234 1.00 0.00 H new ATOM 39 N ASP A 5 -2.759 -3.857 -2.056 1.00 0.00 N ATOM 40 CA ASP A 5 -1.476 -3.994 -2.759 1.00 0.00 C ATOM 41 C ASP A 5 -0.337 -3.539 -1.847 1.00 0.00 C ATOM 42 O ASP A 5 -0.493 -2.581 -1.100 1.00 0.00 O ATOM 43 CB ASP A 5 -1.484 -3.200 -4.085 1.00 0.00 C ATOM 44 CG ASP A 5 -0.150 -3.237 -4.829 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.847 -2.690 -4.315 1.00 0.00 O ATOM 46 OD2 ASP A 5 -0.085 -3.818 -5.929 1.00 0.00 O ATOM 0 H ASP A 5 -2.775 -3.129 -1.342 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.322 -5.043 -3.011 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.263 -3.600 -4.734 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.745 -2.163 -3.876 1.00 0.00 H new ATOM 51 N PRO A 6 0.816 -4.236 -1.873 1.00 0.00 N ATOM 52 CA PRO A 6 1.978 -3.904 -1.028 1.00 0.00 C ATOM 53 C PRO A 6 2.434 -2.442 -1.147 1.00 0.00 C ATOM 54 O PRO A 6 2.888 -1.850 -0.172 1.00 0.00 O ATOM 55 CB PRO A 6 3.071 -4.841 -1.545 1.00 0.00 C ATOM 56 CG PRO A 6 2.336 -5.994 -2.132 1.00 0.00 C ATOM 57 CD PRO A 6 1.072 -5.426 -2.711 1.00 0.00 C ATOM 0 HA PRO A 6 1.739 -4.026 0.029 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.694 -4.348 -2.291 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.731 -5.161 -0.739 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.931 -6.486 -2.901 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.115 -6.744 -1.372 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.195 -5.159 -3.761 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.250 -6.139 -2.658 1.00 0.00 H new ATOM 65 N ARG A 7 2.292 -1.864 -2.334 1.00 0.00 N ATOM 66 CA ARG A 7 2.675 -0.469 -2.576 1.00 0.00 C ATOM 67 C ARG A 7 1.485 0.434 -2.401 1.00 0.00 C ATOM 68 O ARG A 7 1.433 1.557 -2.902 1.00 0.00 O ATOM 69 CB ARG A 7 3.205 -0.262 -3.983 1.00 0.00 C ATOM 70 CG ARG A 7 4.562 -0.882 -4.244 1.00 0.00 C ATOM 71 CD ARG A 7 4.466 -2.398 -4.379 1.00 0.00 C ATOM 72 NE ARG A 7 3.331 -2.807 -5.220 1.00 0.00 N ATOM 73 CZ ARG A 7 3.337 -2.842 -6.552 1.00 0.00 C ATOM 74 NH1 ARG A 7 4.444 -2.558 -7.231 1.00 0.00 N ATOM 75 NH2 ARG A 7 2.223 -3.171 -7.202 1.00 0.00 N ATOM 0 H ARG A 7 1.912 -2.340 -3.152 1.00 0.00 H new ATOM 0 HA ARG A 7 3.458 -0.230 -1.857 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.488 -0.677 -4.692 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.265 0.808 -4.180 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.987 -0.461 -5.155 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.241 -0.630 -3.429 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.391 -2.783 -4.807 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.363 -2.844 -3.390 1.00 0.00 H new ATOM 0 HE ARG A 7 2.472 -3.086 -4.746 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.299 -2.311 -6.732 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.439 -2.588 -8.251 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.375 -3.393 -6.681 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.217 -3.201 -8.222 1.00 0.00 H new ATOM 89 N SEC A 8 0.529 -0.088 -1.713 1.00 0.00 N ATOM 90 CA SEC A 8 -0.702 0.602 -1.465 1.00 0.00 C ATOM 91 CB SEC A 8 -1.760 0.091 -2.431 1.00 0.00 C ATOM 92 SE SEC A 8 -2.026 1.277 -3.987 1.00 0.00 SE ATOM 93 C SEC A 8 -1.122 0.419 -0.016 1.00 0.00 C ATOM 94 O SEC A 8 -1.958 1.162 0.495 1.00 0.00 O ATOM 0 HA SEC A 8 -0.573 1.672 -1.631 1.00 0.00 H new ATOM 0 H SEC A 8 0.986 -0.603 -0.960 1.00 0.00 H new ATOM 99 N ALA A 9 -0.507 -0.553 0.654 1.00 0.00 N ATOM 100 CA ALA A 9 -0.788 -0.798 2.057 1.00 0.00 C ATOM 101 C ALA A 9 -0.338 0.417 2.842 1.00 0.00 C ATOM 102 O ALA A 9 -1.014 0.881 3.754 1.00 0.00 O ATOM 103 CB ALA A 9 -0.096 -2.062 2.537 1.00 0.00 C ATOM 0 H ALA A 9 0.186 -1.179 0.245 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.856 -0.954 2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.322 -2.223 3.591 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.450 -2.914 1.956 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.981 -1.958 2.409 1.00 0.00 H new ATOM 109 N TRP A 10 0.783 0.977 2.416 1.00 0.00 N ATOM 110 CA TRP A 10 1.288 2.195 3.014 1.00 0.00 C ATOM 111 C TRP A 10 0.830 3.385 2.184 1.00 0.00 C ATOM 112 O TRP A 10 1.554 4.360 1.988 1.00 0.00 O ATOM 113 CB TRP A 10 2.812 2.181 3.199 1.00 0.00 C ATOM 114 CG TRP A 10 3.636 1.470 2.153 1.00 0.00 C ATOM 115 CD1 TRP A 10 4.386 0.349 2.367 1.00 0.00 C ATOM 116 CD2 TRP A 10 3.868 1.847 0.780 1.00 0.00 C ATOM 117 NE1 TRP A 10 5.063 0.003 1.226 1.00 0.00 N ATOM 118 CE2 TRP A 10 4.765 0.902 0.241 1.00 0.00 C ATOM 119 CE3 TRP A 10 3.413 2.878 -0.052 1.00 0.00 C ATOM 120 CZ2 TRP A 10 5.216 0.964 -1.074 1.00 0.00 C ATOM 121 CZ3 TRP A 10 3.861 2.936 -1.356 1.00 0.00 C ATOM 122 CH2 TRP A 10 4.756 1.986 -1.855 1.00 0.00 C ATOM 0 H TRP A 10 1.357 0.606 1.659 1.00 0.00 H new ATOM 0 HA TRP A 10 0.876 2.277 4.020 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.154 3.215 3.250 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.029 1.725 4.165 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.438 -0.189 3.302 1.00 0.00 H new ATOM 0 HE1 TRP A 10 5.688 -0.797 1.128 1.00 0.00 H new ATOM 0 HE3 TRP A 10 2.721 3.618 0.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 5.906 0.230 -1.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.514 3.729 -2.002 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.091 2.061 -2.879 1.00 0.00 H new ATOM 133 N ARG A 11 -0.399 3.273 1.702 1.00 0.00 N ATOM 134 CA ARG A 11 -1.021 4.298 0.885 1.00 0.00 C ATOM 135 C ARG A 11 -2.481 4.472 1.320 1.00 0.00 C ATOM 136 O ARG A 11 -3.051 5.559 1.227 1.00 0.00 O ATOM 137 CB ARG A 11 -0.938 3.908 -0.592 1.00 0.00 C ATOM 138 CG ARG A 11 -1.417 4.979 -1.555 1.00 0.00 C ATOM 139 CD ARG A 11 -1.347 4.483 -2.989 1.00 0.00 C ATOM 140 NE ARG A 11 -1.768 5.499 -3.953 1.00 0.00 N ATOM 141 CZ ARG A 11 -1.879 5.275 -5.264 1.00 0.00 C ATOM 142 NH1 ARG A 11 -1.645 4.059 -5.753 1.00 0.00 N ATOM 143 NH2 ARG A 11 -2.236 6.260 -6.081 1.00 0.00 N ATOM 0 H ARG A 11 -0.995 2.462 1.869 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.497 5.245 1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.096 3.659 -0.831 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.528 3.005 -0.750 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.441 5.261 -1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.805 5.874 -1.444 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.326 4.174 -3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.978 3.601 -3.096 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.989 6.431 -3.604 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.381 3.299 -5.126 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.730 3.887 -6.755 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.426 7.190 -5.707 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.320 6.087 -7.083 1.00 0.00 H new ATOM 157 N SEC A 12 -3.077 3.377 1.799 1.00 0.00 N ATOM 158 CA SEC A 12 -4.457 3.369 2.268 1.00 0.00 C ATOM 159 CB SEC A 12 -5.044 1.959 2.123 1.00 0.00 C ATOM 160 SE SEC A 12 -3.902 0.572 2.954 1.00 0.00 SE ATOM 161 C SEC A 12 -4.529 3.793 3.733 1.00 0.00 C ATOM 162 O SEC A 12 -3.536 4.233 4.313 1.00 0.00 O ATOM 0 HA SEC A 12 -5.030 4.074 1.666 1.00 0.00 H new TER 167 SEC A 12