USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, 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 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+ 138:sc= 0.00468 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.016 6.457 -2.165 1.00 0.00 N ATOM 2 CA GLY A 1 -1.228 5.827 -1.127 1.00 0.00 C ATOM 3 C GLY A 1 -1.235 4.318 -1.247 1.00 0.00 C ATOM 4 O GLY A 1 -2.282 3.715 -1.473 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.571 7.235 -1.755 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.384 6.833 -2.901 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.659 5.757 -2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.202 6.190 -1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.618 6.115 -0.151 1.00 0.00 H new ATOM 8 N SEC A 2 -0.068 3.708 -1.103 1.00 0.00 N ATOM 9 CA SEC A 2 0.057 2.257 -1.204 1.00 0.00 C ATOM 10 CB SEC A 2 1.532 1.847 -1.140 1.00 0.00 C ATOM 11 SE SEC A 2 1.809 -0.103 -1.301 1.00 0.00 SE ATOM 12 C SEC A 2 -0.742 1.566 -0.104 1.00 0.00 C ATOM 13 O SEC A 2 -1.411 0.568 -0.343 1.00 0.00 O ATOM 0 HA SEC A 2 -0.351 1.942 -2.165 1.00 0.00 H new ATOM 18 N CYS A 3 -0.676 2.113 1.099 1.00 0.00 N ATOM 19 CA CYS A 3 -1.397 1.554 2.239 1.00 0.00 C ATOM 20 C CYS A 3 -2.902 1.800 2.116 1.00 0.00 C ATOM 21 O CYS A 3 -3.693 1.248 2.876 1.00 0.00 O ATOM 22 CB CYS A 3 -0.888 2.157 3.553 1.00 0.00 C ATOM 23 SG CYS A 3 0.781 1.621 4.088 1.00 0.00 S ATOM 0 H CYS A 3 -0.129 2.947 1.315 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.216 0.479 2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.885 3.243 3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.598 1.910 4.342 1.00 0.00 H new ATOM 28 N SER A 4 -3.288 2.642 1.164 1.00 0.00 N ATOM 29 CA SER A 4 -4.688 2.971 0.953 1.00 0.00 C ATOM 30 C SER A 4 -5.343 1.984 -0.010 1.00 0.00 C ATOM 31 O SER A 4 -6.553 1.769 0.036 1.00 0.00 O ATOM 32 CB SER A 4 -4.810 4.389 0.418 1.00 0.00 C ATOM 33 OG SER A 4 -4.035 5.290 1.195 1.00 0.00 O ATOM 0 H SER A 4 -2.646 3.110 0.525 1.00 0.00 H new ATOM 0 HA SER A 4 -5.206 2.903 1.909 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.480 4.420 -0.620 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.855 4.698 0.429 1.00 0.00 H new ATOM 0 HG SER A 4 -4.126 6.196 0.833 1.00 0.00 H new ATOM 39 N ASP A 5 -4.537 1.383 -0.876 1.00 0.00 N ATOM 40 CA ASP A 5 -5.046 0.417 -1.838 1.00 0.00 C ATOM 41 C ASP A 5 -5.045 -0.973 -1.218 1.00 0.00 C ATOM 42 O ASP A 5 -4.040 -1.408 -0.665 1.00 0.00 O ATOM 43 CB ASP A 5 -4.202 0.433 -3.113 1.00 0.00 C ATOM 44 CG ASP A 5 -4.770 -0.455 -4.205 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.804 -1.696 -4.024 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.182 0.084 -5.256 1.00 0.00 O ATOM 0 H ASP A 5 -3.532 1.547 -0.931 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.068 0.688 -2.104 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.130 1.456 -3.483 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.189 0.108 -2.877 1.00 0.00 H new ATOM 51 N PRO A 6 -6.186 -1.674 -1.280 1.00 0.00 N ATOM 52 CA PRO A 6 -6.342 -3.014 -0.698 1.00 0.00 C ATOM 53 C PRO A 6 -5.267 -4.019 -1.120 1.00 0.00 C ATOM 54 O PRO A 6 -4.791 -4.800 -0.297 1.00 0.00 O ATOM 55 CB PRO A 6 -7.710 -3.463 -1.216 1.00 0.00 C ATOM 56 CG PRO A 6 -8.458 -2.198 -1.449 1.00 0.00 C ATOM 57 CD PRO A 6 -7.435 -1.195 -1.901 1.00 0.00 C ATOM 0 HA PRO A 6 -6.250 -2.973 0.387 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.615 -4.042 -2.134 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.220 -4.097 -0.491 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.232 -2.335 -2.204 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.956 -1.865 -0.539 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.357 -1.163 -2.988 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.687 -0.187 -1.570 1.00 0.00 H new ATOM 65 N ARG A 7 -4.895 -4.023 -2.395 1.00 0.00 N ATOM 66 CA ARG A 7 -3.899 -4.965 -2.876 1.00 0.00 C ATOM 67 C ARG A 7 -2.480 -4.440 -2.689 1.00 0.00 C ATOM 68 O ARG A 7 -1.519 -5.202 -2.727 1.00 0.00 O ATOM 69 CB ARG A 7 -4.157 -5.326 -4.339 1.00 0.00 C ATOM 70 CG ARG A 7 -3.693 -4.281 -5.340 1.00 0.00 C ATOM 71 CD ARG A 7 -4.095 -4.653 -6.761 1.00 0.00 C ATOM 72 NE ARG A 7 -3.645 -3.664 -7.748 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.037 -2.386 -7.765 1.00 0.00 C ATOM 74 NH1 ARG A 7 -4.906 -1.945 -6.869 1.00 0.00 N ATOM 75 NH2 ARG A 7 -3.562 -1.552 -8.684 1.00 0.00 N ATOM 0 H ARG A 7 -5.265 -3.391 -3.105 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.990 -5.869 -2.274 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.657 -6.269 -4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.226 -5.492 -4.476 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.121 -3.312 -5.081 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.610 -4.176 -5.283 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.676 -5.628 -7.011 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.179 -4.749 -6.815 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.991 -3.972 -8.468 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.278 -2.581 -6.163 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.203 -0.969 -6.884 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.896 -1.886 -9.380 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.864 -0.578 -8.693 1.00 0.00 H new ATOM 89 N SEC A 8 -2.342 -3.143 -2.489 1.00 0.00 N ATOM 90 CA SEC A 8 -1.024 -2.560 -2.296 1.00 0.00 C ATOM 91 CB SEC A 8 -0.981 -1.124 -2.834 1.00 0.00 C ATOM 92 SE SEC A 8 0.839 -0.541 -3.356 1.00 0.00 SE ATOM 93 C SEC A 8 -0.666 -2.593 -0.812 1.00 0.00 C ATOM 94 O SEC A 8 0.497 -2.735 -0.444 1.00 0.00 O ATOM 0 HA SEC A 8 -0.291 -3.145 -2.852 1.00 0.00 H new ATOM 99 N ALA A 9 -1.689 -2.459 0.029 1.00 0.00 N ATOM 100 CA ALA A 9 -1.528 -2.458 1.480 1.00 0.00 C ATOM 101 C ALA A 9 -0.821 -3.709 1.995 1.00 0.00 C ATOM 102 O ALA A 9 -0.028 -3.626 2.934 1.00 0.00 O ATOM 103 CB ALA A 9 -2.884 -2.316 2.155 1.00 0.00 C ATOM 0 H ALA A 9 -2.655 -2.348 -0.278 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.896 -1.605 1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.754 -2.316 3.237 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.348 -1.379 1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.523 -3.150 1.866 1.00 0.00 H new ATOM 109 N TRP A 10 -1.110 -4.869 1.397 1.00 0.00 N ATOM 110 CA TRP A 10 -0.494 -6.119 1.834 1.00 0.00 C ATOM 111 C TRP A 10 1.026 -6.078 1.651 1.00 0.00 C ATOM 112 O TRP A 10 1.760 -6.851 2.262 1.00 0.00 O ATOM 113 CB TRP A 10 -1.139 -7.351 1.142 1.00 0.00 C ATOM 114 CG TRP A 10 -0.660 -7.693 -0.254 1.00 0.00 C ATOM 115 CD1 TRP A 10 0.632 -7.837 -0.678 1.00 0.00 C ATOM 116 CD2 TRP A 10 -1.482 -7.997 -1.395 1.00 0.00 C ATOM 117 NE1 TRP A 10 0.666 -8.180 -2.005 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.616 -8.288 -2.468 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.863 -8.042 -1.619 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -1.084 -8.621 -3.737 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -3.324 -8.375 -2.879 1.00 0.00 C ATOM 122 CH2 TRP A 10 -2.437 -8.662 -3.923 1.00 0.00 C ATOM 0 H TRP A 10 -1.760 -4.965 0.617 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.686 -6.230 2.901 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.973 -8.220 1.778 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.216 -7.188 1.099 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.503 -7.700 -0.055 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.510 -8.330 -2.557 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.556 -7.820 -0.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.402 -8.839 -4.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.388 -8.414 -3.061 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.830 -8.921 -4.895 1.00 0.00 H new ATOM 133 N ARG A 11 1.485 -5.156 0.816 1.00 0.00 N ATOM 134 CA ARG A 11 2.905 -4.989 0.553 1.00 0.00 C ATOM 135 C ARG A 11 3.262 -3.505 0.669 1.00 0.00 C ATOM 136 O ARG A 11 4.021 -2.958 -0.132 1.00 0.00 O ATOM 137 CB ARG A 11 3.241 -5.525 -0.844 1.00 0.00 C ATOM 138 CG ARG A 11 4.728 -5.574 -1.161 1.00 0.00 C ATOM 139 CD ARG A 11 4.998 -5.040 -2.557 1.00 0.00 C ATOM 140 NE ARG A 11 4.484 -3.678 -2.711 1.00 0.00 N ATOM 141 CZ ARG A 11 4.466 -3.000 -3.856 1.00 0.00 C ATOM 142 NH1 ARG A 11 4.968 -3.540 -4.962 1.00 0.00 N ATOM 143 NH2 ARG A 11 3.946 -1.779 -3.888 1.00 0.00 N ATOM 0 H ARG A 11 0.886 -4.507 0.305 1.00 0.00 H new ATOM 0 HA ARG A 11 3.489 -5.551 1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.828 -6.529 -0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.744 -4.902 -1.587 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.281 -4.986 -0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.088 -6.600 -1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.070 -5.051 -2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.533 -5.693 -3.295 1.00 0.00 H new ATOM 0 HE ARG A 11 4.113 -3.215 -1.881 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.369 -4.477 -4.935 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.952 -3.017 -5.838 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.563 -1.365 -3.038 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.929 -1.255 -4.763 1.00 0.00 H new ATOM 157 N CYS A 12 2.689 -2.851 1.665 1.00 0.00 N ATOM 158 CA CYS A 12 2.935 -1.432 1.879 1.00 0.00 C ATOM 159 C CYS A 12 4.083 -1.227 2.861 1.00 0.00 C ATOM 160 O CYS A 12 4.675 -2.191 3.350 1.00 0.00 O ATOM 161 CB CYS A 12 1.670 -0.742 2.393 1.00 0.00 C ATOM 162 SG CYS A 12 1.768 1.080 2.398 1.00 0.00 S ATOM 0 H CYS A 12 2.052 -3.277 2.338 1.00 0.00 H new ATOM 0 HA CYS A 12 3.213 -0.986 0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.825 -1.048 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.466 -1.087 3.407 1.00 0.00 H new TER 167 CYS A 12