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 0.063 6.685 0.537 1.00 0.00 N ATOM 2 CA GLY A 1 -1.186 6.690 -0.200 1.00 0.00 C ATOM 3 C GLY A 1 -1.456 5.358 -0.865 1.00 0.00 C ATOM 4 O GLY A 1 -2.604 4.934 -0.979 1.00 0.00 O ATOM 0 H1 GLY A 1 0.210 7.616 0.977 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.027 5.954 1.276 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.849 6.481 -0.113 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.006 6.930 0.477 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.158 7.474 -0.957 1.00 0.00 H new ATOM 8 N SEC A 2 -0.395 4.690 -1.302 1.00 0.00 N ATOM 9 CA SEC A 2 -0.529 3.392 -1.957 1.00 0.00 C ATOM 10 CB SEC A 2 0.800 2.957 -2.592 1.00 0.00 C ATOM 11 SE SEC A 2 0.585 1.526 -3.939 1.00 0.00 SE ATOM 12 C SEC A 2 -1.000 2.347 -0.951 1.00 0.00 C ATOM 13 O SEC A 2 -1.707 1.411 -1.300 1.00 0.00 O ATOM 0 HA SEC A 2 -1.270 3.483 -2.751 1.00 0.00 H new ATOM 18 N CYS A 3 -0.615 2.532 0.305 1.00 0.00 N ATOM 19 CA CYS A 3 -0.997 1.617 1.376 1.00 0.00 C ATOM 20 C CYS A 3 -2.497 1.678 1.653 1.00 0.00 C ATOM 21 O CYS A 3 -3.030 0.869 2.408 1.00 0.00 O ATOM 22 CB CYS A 3 -0.211 1.936 2.647 1.00 0.00 C ATOM 23 SG CYS A 3 1.597 1.853 2.433 1.00 0.00 S ATOM 0 H CYS A 3 -0.034 3.313 0.610 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.758 0.604 1.053 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.482 2.935 2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.507 1.239 3.431 1.00 0.00 H new ATOM 28 N SER A 4 -3.170 2.633 1.028 1.00 0.00 N ATOM 29 CA SER A 4 -4.606 2.788 1.196 1.00 0.00 C ATOM 30 C SER A 4 -5.344 1.904 0.194 1.00 0.00 C ATOM 31 O SER A 4 -6.549 1.683 0.305 1.00 0.00 O ATOM 32 CB SER A 4 -5.002 4.249 1.033 1.00 0.00 C ATOM 33 OG SER A 4 -4.248 5.076 1.907 1.00 0.00 O ATOM 0 H SER A 4 -2.743 3.313 0.399 1.00 0.00 H new ATOM 0 HA SER A 4 -4.885 2.475 2.202 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.841 4.561 0.001 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.066 4.368 1.240 1.00 0.00 H new ATOM 0 HG SER A 4 -4.516 6.011 1.785 1.00 0.00 H new ATOM 39 N ASP A 5 -4.590 1.371 -0.759 1.00 0.00 N ATOM 40 CA ASP A 5 -5.131 0.473 -1.765 1.00 0.00 C ATOM 41 C ASP A 5 -5.081 -0.948 -1.207 1.00 0.00 C ATOM 42 O ASP A 5 -4.042 -1.386 -0.715 1.00 0.00 O ATOM 43 CB ASP A 5 -4.314 0.589 -3.052 1.00 0.00 C ATOM 44 CG ASP A 5 -4.765 -0.370 -4.133 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.860 -0.190 -4.698 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.023 -1.318 -4.422 1.00 0.00 O ATOM 0 H ASP A 5 -3.590 1.550 -0.854 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.163 0.733 -2.002 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.384 1.610 -3.428 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.264 0.404 -2.826 1.00 0.00 H new ATOM 51 N PRO A 6 -6.216 -1.660 -1.221 1.00 0.00 N ATOM 52 CA PRO A 6 -6.337 -3.017 -0.655 1.00 0.00 C ATOM 53 C PRO A 6 -5.223 -4.000 -1.048 1.00 0.00 C ATOM 54 O PRO A 6 -4.696 -4.709 -0.191 1.00 0.00 O ATOM 55 CB PRO A 6 -7.687 -3.490 -1.193 1.00 0.00 C ATOM 56 CG PRO A 6 -8.485 -2.242 -1.348 1.00 0.00 C ATOM 57 CD PRO A 6 -7.510 -1.166 -1.737 1.00 0.00 C ATOM 0 HA PRO A 6 -6.253 -2.985 0.431 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.575 -4.010 -2.144 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.167 -4.185 -0.504 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.254 -2.364 -2.110 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.995 -1.988 -0.419 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.482 -1.023 -2.817 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.777 -0.206 -1.295 1.00 0.00 H new ATOM 65 N ARG A 7 -4.875 -4.066 -2.325 1.00 0.00 N ATOM 66 CA ARG A 7 -3.845 -4.990 -2.782 1.00 0.00 C ATOM 67 C ARG A 7 -2.443 -4.457 -2.502 1.00 0.00 C ATOM 68 O ARG A 7 -1.480 -5.217 -2.435 1.00 0.00 O ATOM 69 CB ARG A 7 -4.016 -5.279 -4.270 1.00 0.00 C ATOM 70 CG ARG A 7 -3.662 -4.111 -5.174 1.00 0.00 C ATOM 71 CD ARG A 7 -4.666 -3.960 -6.305 1.00 0.00 C ATOM 72 NE ARG A 7 -5.125 -2.575 -6.461 1.00 0.00 N ATOM 73 CZ ARG A 7 -5.881 -2.136 -7.470 1.00 0.00 C ATOM 74 NH1 ARG A 7 -6.141 -2.928 -8.508 1.00 0.00 N ATOM 75 NH2 ARG A 7 -6.358 -0.894 -7.446 1.00 0.00 N ATOM 0 H ARG A 7 -5.288 -3.494 -3.061 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.962 -5.918 -2.223 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.393 -6.133 -4.537 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.050 -5.568 -4.456 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.631 -3.192 -4.588 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.665 -4.259 -5.588 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.213 -4.298 -7.237 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.524 -4.605 -6.115 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.847 -1.900 -5.748 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.762 -3.875 -8.535 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.719 -2.588 -9.277 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.146 -0.281 -6.659 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.936 -0.555 -8.215 1.00 0.00 H new ATOM 89 N SEC A 8 -2.328 -3.155 -2.349 1.00 0.00 N ATOM 90 CA SEC A 8 -1.037 -2.547 -2.089 1.00 0.00 C ATOM 91 CB SEC A 8 -0.971 -1.139 -2.688 1.00 0.00 C ATOM 92 SE SEC A 8 0.852 -0.373 -2.643 1.00 0.00 SE ATOM 93 C SEC A 8 -0.764 -2.522 -0.586 1.00 0.00 C ATOM 94 O SEC A 8 0.369 -2.313 -0.155 1.00 0.00 O ATOM 0 HA SEC A 8 -0.262 -3.146 -2.568 1.00 0.00 H new ATOM 99 N ALA A 9 -1.811 -2.747 0.203 1.00 0.00 N ATOM 100 CA ALA A 9 -1.701 -2.763 1.654 1.00 0.00 C ATOM 101 C ALA A 9 -0.808 -3.906 2.128 1.00 0.00 C ATOM 102 O ALA A 9 -0.012 -3.733 3.050 1.00 0.00 O ATOM 103 CB ALA A 9 -3.077 -2.866 2.295 1.00 0.00 C ATOM 0 H ALA A 9 -2.754 -2.922 -0.145 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.241 -1.824 1.963 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.973 -2.877 3.380 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.682 -2.010 1.997 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.563 -3.785 1.968 1.00 0.00 H new ATOM 109 N TRP A 10 -0.940 -5.077 1.497 1.00 0.00 N ATOM 110 CA TRP A 10 -0.131 -6.226 1.877 1.00 0.00 C ATOM 111 C TRP A 10 1.327 -5.961 1.505 1.00 0.00 C ATOM 112 O TRP A 10 2.250 -6.456 2.149 1.00 0.00 O ATOM 113 CB TRP A 10 -0.690 -7.540 1.272 1.00 0.00 C ATOM 114 CG TRP A 10 -0.160 -7.959 -0.081 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.135 -8.258 -0.407 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.929 -8.187 -1.277 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.221 -8.630 -1.723 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.029 -8.601 -2.278 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.287 -8.077 -1.602 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.440 -8.904 -3.573 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -2.692 -8.380 -2.889 1.00 0.00 C ATOM 122 CH2 TRP A 10 -1.771 -8.791 -3.858 1.00 0.00 C ATOM 0 H TRP A 10 -1.592 -5.248 0.731 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.177 -6.365 2.957 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.492 -8.347 1.977 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.773 -7.442 1.195 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.970 -8.208 0.276 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.079 -8.887 -2.211 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.005 -7.761 -0.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.268 -9.217 -4.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.737 -8.298 -3.150 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.120 -9.024 -4.853 1.00 0.00 H new ATOM 133 N ARG A 11 1.516 -5.129 0.484 1.00 0.00 N ATOM 134 CA ARG A 11 2.845 -4.732 0.036 1.00 0.00 C ATOM 135 C ARG A 11 3.211 -3.413 0.718 1.00 0.00 C ATOM 136 O ARG A 11 3.733 -2.487 0.094 1.00 0.00 O ATOM 137 CB ARG A 11 2.872 -4.578 -1.495 1.00 0.00 C ATOM 138 CG ARG A 11 4.264 -4.343 -2.074 1.00 0.00 C ATOM 139 CD ARG A 11 4.202 -3.959 -3.549 1.00 0.00 C ATOM 140 NE ARG A 11 3.427 -2.735 -3.770 1.00 0.00 N ATOM 141 CZ ARG A 11 3.155 -2.221 -4.975 1.00 0.00 C ATOM 142 NH1 ARG A 11 3.551 -2.848 -6.081 1.00 0.00 N ATOM 143 NH2 ARG A 11 2.474 -1.085 -5.076 1.00 0.00 N ATOM 0 H ARG A 11 0.755 -4.713 -0.053 1.00 0.00 H new ATOM 0 HA ARG A 11 3.572 -5.498 0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.449 -5.475 -1.947 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.228 -3.745 -1.777 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.763 -3.553 -1.513 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.864 -5.245 -1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.214 -3.820 -3.929 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.757 -4.776 -4.117 1.00 0.00 H new ATOM 0 HE ARG A 11 3.071 -2.242 -2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.065 -3.726 -6.013 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.340 -2.450 -6.996 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.158 -0.603 -4.234 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.267 -0.694 -5.995 1.00 0.00 H new ATOM 157 N CYS A 12 2.905 -3.332 2.002 1.00 0.00 N ATOM 158 CA CYS A 12 3.169 -2.135 2.788 1.00 0.00 C ATOM 159 C CYS A 12 3.408 -2.507 4.245 1.00 0.00 C ATOM 160 O CYS A 12 3.481 -3.688 4.586 1.00 0.00 O ATOM 161 CB CYS A 12 1.991 -1.160 2.681 1.00 0.00 C ATOM 162 SG CYS A 12 2.175 0.358 3.680 1.00 0.00 S ATOM 0 H CYS A 12 2.469 -4.089 2.528 1.00 0.00 H new ATOM 0 HA CYS A 12 4.063 -1.650 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.861 -0.879 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.080 -1.674 2.988 1.00 0.00 H new TER 167 CYS A 12