USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, 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 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 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 -2.420 6.235 -2.768 1.00 0.00 N ATOM 2 CA GLY A 1 -1.503 5.715 -1.776 1.00 0.00 C ATOM 3 C GLY A 1 -1.447 4.201 -1.798 1.00 0.00 C ATOM 4 O GLY A 1 -2.479 3.540 -1.885 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.430 7.274 -2.721 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.114 5.934 -3.715 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.376 5.871 -2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.506 6.118 -1.956 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.809 6.053 -0.786 1.00 0.00 H new ATOM 8 N SEC A 2 -0.242 3.654 -1.727 1.00 0.00 N ATOM 9 CA SEC A 2 -0.056 2.207 -1.746 1.00 0.00 C ATOM 10 CB SEC A 2 1.436 1.864 -1.798 1.00 0.00 C ATOM 11 SE SEC A 2 1.786 -0.079 -1.855 1.00 0.00 SE ATOM 12 C SEC A 2 -0.710 1.561 -0.530 1.00 0.00 C ATOM 13 O SEC A 2 -1.416 0.567 -0.644 1.00 0.00 O ATOM 0 HA SEC A 2 -0.537 1.811 -2.640 1.00 0.00 H new ATOM 18 N CYS A 3 -0.480 2.144 0.631 1.00 0.00 N ATOM 19 CA CYS A 3 -1.045 1.632 1.874 1.00 0.00 C ATOM 20 C CYS A 3 -2.550 1.897 1.951 1.00 0.00 C ATOM 21 O CYS A 3 -3.233 1.398 2.840 1.00 0.00 O ATOM 22 CB CYS A 3 -0.336 2.277 3.063 1.00 0.00 C ATOM 23 SG CYS A 3 1.485 2.236 2.942 1.00 0.00 S ATOM 0 H CYS A 3 0.097 2.977 0.744 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.895 0.553 1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.662 3.313 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.642 1.768 3.977 1.00 0.00 H new ATOM 28 N SER A 4 -3.053 2.692 1.016 1.00 0.00 N ATOM 29 CA SER A 4 -4.465 3.036 0.971 1.00 0.00 C ATOM 30 C SER A 4 -5.260 2.019 0.152 1.00 0.00 C ATOM 31 O SER A 4 -6.445 1.798 0.402 1.00 0.00 O ATOM 32 CB SER A 4 -4.634 4.429 0.385 1.00 0.00 C ATOM 33 OG SER A 4 -3.721 5.341 0.977 1.00 0.00 O ATOM 0 H SER A 4 -2.496 3.114 0.272 1.00 0.00 H new ATOM 0 HA SER A 4 -4.854 3.020 1.989 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.475 4.396 -0.693 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.655 4.774 0.546 1.00 0.00 H new ATOM 0 HG SER A 4 -3.846 6.230 0.584 1.00 0.00 H new ATOM 39 N ASP A 5 -4.603 1.402 -0.822 1.00 0.00 N ATOM 40 CA ASP A 5 -5.253 0.411 -1.671 1.00 0.00 C ATOM 41 C ASP A 5 -5.152 -0.967 -1.031 1.00 0.00 C ATOM 42 O ASP A 5 -4.085 -1.366 -0.581 1.00 0.00 O ATOM 43 CB ASP A 5 -4.618 0.405 -3.062 1.00 0.00 C ATOM 44 CG ASP A 5 -5.251 -0.611 -3.998 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.952 -1.819 -3.872 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.057 -0.210 -4.858 1.00 0.00 O ATOM 0 H ASP A 5 -3.622 1.570 -1.044 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.306 0.671 -1.777 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.706 1.399 -3.500 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.553 0.191 -2.969 1.00 0.00 H new ATOM 51 N PRO A 6 -6.274 -1.699 -0.961 1.00 0.00 N ATOM 52 CA PRO A 6 -6.336 -3.034 -0.346 1.00 0.00 C ATOM 53 C PRO A 6 -5.313 -4.029 -0.901 1.00 0.00 C ATOM 54 O PRO A 6 -4.748 -4.824 -0.149 1.00 0.00 O ATOM 55 CB PRO A 6 -7.763 -3.515 -0.653 1.00 0.00 C ATOM 56 CG PRO A 6 -8.291 -2.577 -1.687 1.00 0.00 C ATOM 57 CD PRO A 6 -7.590 -1.273 -1.452 1.00 0.00 C ATOM 0 HA PRO A 6 -6.099 -2.974 0.716 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.760 -4.541 -1.020 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.383 -3.499 0.243 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.094 -2.951 -2.692 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.371 -2.462 -1.596 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.510 -0.685 -2.367 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.115 -0.657 -0.722 1.00 0.00 H new ATOM 65 N ARG A 7 -5.080 -4.002 -2.206 1.00 0.00 N ATOM 66 CA ARG A 7 -4.134 -4.924 -2.818 1.00 0.00 C ATOM 67 C ARG A 7 -2.702 -4.418 -2.682 1.00 0.00 C ATOM 68 O ARG A 7 -1.754 -5.193 -2.692 1.00 0.00 O ATOM 69 CB ARG A 7 -4.491 -5.165 -4.282 1.00 0.00 C ATOM 70 CG ARG A 7 -3.632 -4.402 -5.280 1.00 0.00 C ATOM 71 CD ARG A 7 -4.402 -4.080 -6.546 1.00 0.00 C ATOM 72 NE ARG A 7 -5.270 -2.918 -6.367 1.00 0.00 N ATOM 73 CZ ARG A 7 -6.117 -2.461 -7.287 1.00 0.00 C ATOM 74 NH1 ARG A 7 -6.271 -3.110 -8.437 1.00 0.00 N ATOM 75 NH2 ARG A 7 -6.809 -1.357 -7.051 1.00 0.00 N ATOM 0 H ARG A 7 -5.529 -3.357 -2.857 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.199 -5.874 -2.288 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.407 -6.231 -4.492 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.534 -4.891 -4.437 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.277 -3.478 -4.824 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.751 -4.993 -5.530 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.702 -3.890 -7.360 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.002 -4.942 -6.837 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.224 -2.423 -5.476 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.739 -3.962 -8.617 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.921 -2.756 -9.139 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.692 -0.861 -6.168 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.459 -1.003 -7.753 1.00 0.00 H new ATOM 89 N SEC A 8 -2.540 -3.118 -2.555 1.00 0.00 N ATOM 90 CA SEC A 8 -1.210 -2.557 -2.417 1.00 0.00 C ATOM 91 CB SEC A 8 -1.152 -1.153 -3.027 1.00 0.00 C ATOM 92 SE SEC A 8 0.631 -0.698 -3.761 1.00 0.00 SE ATOM 93 C SEC A 8 -0.831 -2.538 -0.939 1.00 0.00 C ATOM 94 O SEC A 8 0.334 -2.397 -0.580 1.00 0.00 O ATOM 0 HA SEC A 8 -0.492 -3.174 -2.958 1.00 0.00 H new ATOM 99 N ALA A 9 -1.842 -2.699 -0.088 1.00 0.00 N ATOM 100 CA ALA A 9 -1.664 -2.712 1.358 1.00 0.00 C ATOM 101 C ALA A 9 -0.735 -3.835 1.801 1.00 0.00 C ATOM 102 O ALA A 9 0.021 -3.672 2.755 1.00 0.00 O ATOM 103 CB ALA A 9 -3.009 -2.837 2.058 1.00 0.00 C ATOM 0 H ALA A 9 -2.810 -2.824 -0.385 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.201 -1.766 1.640 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.858 -2.845 3.137 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.641 -1.991 1.786 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.493 -3.764 1.752 1.00 0.00 H new ATOM 109 N TRP A 10 -0.788 -4.977 1.109 1.00 0.00 N ATOM 110 CA TRP A 10 0.066 -6.104 1.458 1.00 0.00 C ATOM 111 C TRP A 10 1.530 -5.746 1.191 1.00 0.00 C ATOM 112 O TRP A 10 2.448 -6.382 1.704 1.00 0.00 O ATOM 113 CB TRP A 10 -0.385 -7.408 0.744 1.00 0.00 C ATOM 114 CG TRP A 10 0.142 -7.652 -0.652 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.450 -7.718 -1.041 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.635 -7.926 -1.834 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.537 -7.985 -2.384 1.00 0.00 N ATOM 118 CE2 TRP A 10 0.274 -8.120 -2.893 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.010 -8.017 -2.107 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.142 -8.400 -4.193 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -2.416 -8.296 -3.399 1.00 0.00 C ATOM 122 CH2 TRP A 10 -1.485 -8.485 -4.426 1.00 0.00 C ATOM 0 H TRP A 10 -1.407 -5.140 0.315 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.031 -6.309 2.524 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.092 -8.253 1.368 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.474 -7.408 0.698 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.296 -7.580 -0.384 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.403 -8.069 -2.917 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.737 -7.872 -1.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.573 -8.545 -4.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.471 -8.369 -3.619 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -1.836 -8.703 -5.424 1.00 0.00 H new ATOM 133 N ARG A 11 1.724 -4.688 0.410 1.00 0.00 N ATOM 134 CA ARG A 11 3.051 -4.181 0.086 1.00 0.00 C ATOM 135 C ARG A 11 3.382 -3.000 0.993 1.00 0.00 C ATOM 136 O ARG A 11 4.159 -2.117 0.626 1.00 0.00 O ATOM 137 CB ARG A 11 3.094 -3.717 -1.370 1.00 0.00 C ATOM 138 CG ARG A 11 2.918 -4.826 -2.390 1.00 0.00 C ATOM 139 CD ARG A 11 2.329 -4.291 -3.688 1.00 0.00 C ATOM 140 NE ARG A 11 2.941 -3.023 -4.103 1.00 0.00 N ATOM 141 CZ ARG A 11 4.188 -2.894 -4.565 1.00 0.00 C ATOM 142 NH1 ARG A 11 4.957 -3.966 -4.737 1.00 0.00 N ATOM 143 NH2 ARG A 11 4.660 -1.688 -4.863 1.00 0.00 N ATOM 0 H ARG A 11 0.964 -4.158 -0.016 1.00 0.00 H new ATOM 0 HA ARG A 11 3.779 -4.979 0.234 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.313 -2.972 -1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.048 -3.221 -1.552 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.881 -5.295 -2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.266 -5.598 -1.983 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.464 -5.031 -4.477 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.255 -4.149 -3.565 1.00 0.00 H new ATOM 0 HE ARG A 11 2.373 -2.179 -4.034 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.595 -4.894 -4.516 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.908 -3.860 -5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.071 -0.865 -4.739 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.612 -1.586 -5.216 1.00 0.00 H new ATOM 157 N CYS A 12 2.769 -2.979 2.165 1.00 0.00 N ATOM 158 CA CYS A 12 2.969 -1.899 3.121 1.00 0.00 C ATOM 159 C CYS A 12 2.792 -2.408 4.546 1.00 0.00 C ATOM 160 O CYS A 12 2.688 -3.616 4.773 1.00 0.00 O ATOM 161 CB CYS A 12 1.975 -0.767 2.839 1.00 0.00 C ATOM 162 SG CYS A 12 2.030 0.611 4.036 1.00 0.00 S ATOM 0 H CYS A 12 2.123 -3.703 2.480 1.00 0.00 H new ATOM 0 HA CYS A 12 3.985 -1.519 3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.168 -0.372 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.967 -1.181 2.828 1.00 0.00 H new TER 167 CYS A 12