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+ 175:sc= 0 (180deg=-0.0276) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.196 6.341 -2.329 1.00 0.00 N ATOM 2 CA GLY A 1 -1.353 5.781 -1.659 1.00 0.00 C ATOM 3 C GLY A 1 -1.376 4.269 -1.740 1.00 0.00 C ATOM 4 O GLY A 1 -2.438 3.657 -1.834 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.261 7.379 -2.324 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.669 6.046 -1.833 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.165 6.000 -3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.351 6.088 -0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.262 6.182 -2.108 1.00 0.00 H new ATOM 8 N SEC A 2 -0.197 3.669 -1.702 1.00 0.00 N ATOM 9 CA SEC A 2 -0.069 2.219 -1.773 1.00 0.00 C ATOM 10 CB SEC A 2 1.407 1.819 -1.872 1.00 0.00 C ATOM 11 SE SEC A 2 1.669 -0.128 -2.059 1.00 0.00 SE ATOM 12 C SEC A 2 -0.718 1.564 -0.558 1.00 0.00 C ATOM 13 O SEC A 2 -1.413 0.562 -0.672 1.00 0.00 O ATOM 0 HA SEC A 2 -0.585 1.870 -2.668 1.00 0.00 H new ATOM 18 N CYS A 3 -0.492 2.148 0.602 1.00 0.00 N ATOM 19 CA CYS A 3 -1.049 1.632 1.845 1.00 0.00 C ATOM 20 C CYS A 3 -2.551 1.903 1.941 1.00 0.00 C ATOM 21 O CYS A 3 -3.220 1.434 2.857 1.00 0.00 O ATOM 22 CB CYS A 3 -0.325 2.266 3.030 1.00 0.00 C ATOM 23 SG CYS A 3 1.494 2.204 2.897 1.00 0.00 S ATOM 0 H CYS A 3 0.077 2.987 0.714 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.906 0.552 1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.638 3.306 3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.631 1.759 3.945 1.00 0.00 H new ATOM 28 N SER A 4 -3.068 2.673 0.993 1.00 0.00 N ATOM 29 CA SER A 4 -4.483 3.020 0.968 1.00 0.00 C ATOM 30 C SER A 4 -5.296 1.980 0.198 1.00 0.00 C ATOM 31 O SER A 4 -6.452 1.718 0.529 1.00 0.00 O ATOM 32 CB SER A 4 -4.663 4.396 0.345 1.00 0.00 C ATOM 33 OG SER A 4 -3.764 5.332 0.920 1.00 0.00 O ATOM 0 H SER A 4 -2.525 3.071 0.227 1.00 0.00 H new ATOM 0 HA SER A 4 -4.850 3.036 1.994 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.496 4.338 -0.730 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.689 4.734 0.490 1.00 0.00 H new ATOM 0 HG SER A 4 -3.895 6.210 0.504 1.00 0.00 H new ATOM 39 N ASP A 5 -4.690 1.390 -0.825 1.00 0.00 N ATOM 40 CA ASP A 5 -5.368 0.381 -1.630 1.00 0.00 C ATOM 41 C ASP A 5 -5.175 -0.995 -1.007 1.00 0.00 C ATOM 42 O ASP A 5 -4.060 -1.370 -0.667 1.00 0.00 O ATOM 43 CB ASP A 5 -4.834 0.400 -3.063 1.00 0.00 C ATOM 44 CG ASP A 5 -5.499 -0.634 -3.954 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.161 -1.834 -3.847 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.368 -0.258 -4.761 1.00 0.00 O ATOM 0 H ASP A 5 -3.734 1.592 -1.116 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.434 0.607 -1.657 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.986 1.392 -3.489 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.759 0.221 -3.047 1.00 0.00 H new ATOM 51 N PRO A 6 -6.267 -1.753 -0.828 1.00 0.00 N ATOM 52 CA PRO A 6 -6.237 -3.088 -0.214 1.00 0.00 C ATOM 53 C PRO A 6 -5.242 -4.057 -0.859 1.00 0.00 C ATOM 54 O PRO A 6 -4.583 -4.829 -0.164 1.00 0.00 O ATOM 55 CB PRO A 6 -7.673 -3.608 -0.392 1.00 0.00 C ATOM 56 CG PRO A 6 -8.321 -2.676 -1.361 1.00 0.00 C ATOM 57 CD PRO A 6 -7.634 -1.357 -1.187 1.00 0.00 C ATOM 0 HA PRO A 6 -5.906 -3.020 0.822 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.675 -4.630 -0.770 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.207 -3.618 0.558 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.214 -3.040 -2.383 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.389 -2.589 -1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.657 -0.764 -2.101 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.101 -0.757 -0.406 1.00 0.00 H new ATOM 65 N ARG A 7 -5.136 -4.029 -2.182 1.00 0.00 N ATOM 66 CA ARG A 7 -4.228 -4.926 -2.884 1.00 0.00 C ATOM 67 C ARG A 7 -2.796 -4.399 -2.847 1.00 0.00 C ATOM 68 O ARG A 7 -1.837 -5.144 -3.031 1.00 0.00 O ATOM 69 CB ARG A 7 -4.698 -5.145 -4.319 1.00 0.00 C ATOM 70 CG ARG A 7 -3.949 -4.333 -5.365 1.00 0.00 C ATOM 71 CD ARG A 7 -4.823 -4.040 -6.569 1.00 0.00 C ATOM 72 NE ARG A 7 -5.698 -2.895 -6.330 1.00 0.00 N ATOM 73 CZ ARG A 7 -6.623 -2.462 -7.184 1.00 0.00 C ATOM 74 NH1 ARG A 7 -6.857 -3.122 -8.315 1.00 0.00 N ATOM 75 NH2 ARG A 7 -7.314 -1.368 -6.900 1.00 0.00 N ATOM 0 H ARG A 7 -5.664 -3.399 -2.786 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.236 -5.889 -2.373 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.600 -6.203 -4.561 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.759 -4.901 -4.381 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.608 -3.396 -4.925 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.060 -4.878 -5.683 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.194 -3.843 -7.437 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.426 -4.917 -6.804 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.593 -2.393 -5.448 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.326 -3.965 -8.532 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.567 -2.785 -8.965 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.136 -0.863 -6.032 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.024 -1.030 -7.550 1.00 0.00 H new ATOM 89 N SEC A 8 -2.644 -3.115 -2.617 1.00 0.00 N ATOM 90 CA SEC A 8 -1.320 -2.529 -2.557 1.00 0.00 C ATOM 91 CB SEC A 8 -1.338 -1.099 -3.097 1.00 0.00 C ATOM 92 SE SEC A 8 0.378 -0.572 -3.925 1.00 0.00 SE ATOM 93 C SEC A 8 -0.814 -2.576 -1.116 1.00 0.00 C ATOM 94 O SEC A 8 0.384 -2.682 -0.864 1.00 0.00 O ATOM 0 HA SEC A 8 -0.639 -3.102 -3.186 1.00 0.00 H new ATOM 99 N ALA A 9 -1.759 -2.497 -0.181 1.00 0.00 N ATOM 100 CA ALA A 9 -1.479 -2.514 1.252 1.00 0.00 C ATOM 101 C ALA A 9 -0.666 -3.728 1.688 1.00 0.00 C ATOM 102 O ALA A 9 0.075 -3.646 2.666 1.00 0.00 O ATOM 103 CB ALA A 9 -2.780 -2.453 2.039 1.00 0.00 C ATOM 0 H ALA A 9 -2.752 -2.418 -0.401 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.872 -1.634 1.463 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.560 -2.466 3.107 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.313 -1.536 1.790 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.399 -3.313 1.785 1.00 0.00 H new ATOM 109 N TRP A 10 -0.800 -4.855 0.983 1.00 0.00 N ATOM 110 CA TRP A 10 -0.056 -6.054 1.351 1.00 0.00 C ATOM 111 C TRP A 10 1.453 -5.815 1.198 1.00 0.00 C ATOM 112 O TRP A 10 2.273 -6.560 1.728 1.00 0.00 O ATOM 113 CB TRP A 10 -0.556 -7.307 0.584 1.00 0.00 C ATOM 114 CG TRP A 10 -0.060 -7.500 -0.829 1.00 0.00 C ATOM 115 CD1 TRP A 10 1.235 -7.492 -1.258 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.858 -7.797 -1.990 1.00 0.00 C ATOM 117 NE1 TRP A 10 1.294 -7.733 -2.608 1.00 0.00 N ATOM 118 CE2 TRP A 10 0.026 -7.927 -3.079 1.00 0.00 C ATOM 119 CE3 TRP A 10 -2.233 -7.956 -2.220 1.00 0.00 C ATOM 120 CZ2 TRP A 10 -0.416 -8.210 -4.370 1.00 0.00 C ATOM 121 CZ3 TRP A 10 -2.666 -8.238 -3.503 1.00 0.00 C ATOM 122 CH2 TRP A 10 -1.760 -8.363 -4.562 1.00 0.00 C ATOM 0 H TRP A 10 -1.406 -4.959 0.169 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.243 -6.266 2.404 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.279 -8.189 1.162 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.645 -7.273 0.557 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.093 -7.320 -0.625 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.146 -7.762 -3.168 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.941 -7.860 -1.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.280 -8.305 -5.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.722 -8.364 -3.691 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -2.131 -8.585 -5.552 1.00 0.00 H new ATOM 133 N ARG A 11 1.799 -4.735 0.500 1.00 0.00 N ATOM 134 CA ARG A 11 3.187 -4.338 0.302 1.00 0.00 C ATOM 135 C ARG A 11 3.492 -3.113 1.158 1.00 0.00 C ATOM 136 O ARG A 11 4.285 -2.253 0.780 1.00 0.00 O ATOM 137 CB ARG A 11 3.445 -4.011 -1.169 1.00 0.00 C ATOM 138 CG ARG A 11 3.642 -5.231 -2.049 1.00 0.00 C ATOM 139 CD ARG A 11 3.324 -4.913 -3.499 1.00 0.00 C ATOM 140 NE ARG A 11 1.882 -4.793 -3.721 1.00 0.00 N ATOM 141 CZ ARG A 11 1.332 -4.358 -4.853 1.00 0.00 C ATOM 142 NH1 ARG A 11 2.103 -3.926 -5.846 1.00 0.00 N ATOM 143 NH2 ARG A 11 0.009 -4.342 -4.984 1.00 0.00 N ATOM 0 H ARG A 11 1.123 -4.112 0.057 1.00 0.00 H new ATOM 0 HA ARG A 11 3.835 -5.164 0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.606 -3.430 -1.554 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.330 -3.378 -1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.671 -5.581 -1.967 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.001 -6.042 -1.702 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.815 -3.983 -3.784 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.728 -5.696 -4.141 1.00 0.00 H new ATOM 0 HE ARG A 11 1.258 -5.060 -2.959 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.118 -3.927 -5.742 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.680 -3.593 -6.712 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.583 -4.663 -4.218 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.414 -4.009 -5.851 1.00 0.00 H new ATOM 157 N CYS A 12 2.840 -3.038 2.308 1.00 0.00 N ATOM 158 CA CYS A 12 3.012 -1.919 3.223 1.00 0.00 C ATOM 159 C CYS A 12 2.784 -2.368 4.660 1.00 0.00 C ATOM 160 O CYS A 12 2.638 -3.562 4.928 1.00 0.00 O ATOM 161 CB CYS A 12 2.036 -0.793 2.864 1.00 0.00 C ATOM 162 SG CYS A 12 2.033 0.609 4.035 1.00 0.00 S ATOM 0 H CYS A 12 2.181 -3.746 2.632 1.00 0.00 H new ATOM 0 HA CYS A 12 4.033 -1.548 3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.282 -0.419 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.029 -1.206 2.809 1.00 0.00 H new TER 167 CYS A 12