USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 hydrogens (9 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 Single : A 1 GLY N :NH3+ -109:sc= 0.0208 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.448 -6.818 25.529 1.00 0.00 N ATOM 2 CA GLY A 1 62.035 -5.460 25.912 1.00 0.00 C ATOM 3 C GLY A 1 60.973 -4.906 24.981 1.00 0.00 C ATOM 4 O GLY A 1 60.975 -5.199 23.786 1.00 0.00 O ATOM 0 H1 GLY A 1 62.089 -7.500 26.227 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.062 -7.047 24.591 1.00 0.00 H new ATOM 0 H3 GLY A 1 63.486 -6.869 25.498 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.652 -5.472 26.933 1.00 0.00 H new ATOM 0 HA3 GLY A 1 62.903 -4.801 25.905 1.00 0.00 H new HETATM 10 N 81S A 2 60.062 -4.107 25.535 1.00 0.00 N HETATM 11 CA 81S A 2 58.950 -3.428 24.828 1.00 0.00 C HETATM 12 CB 81S A 2 57.603 -3.981 25.325 1.00 0.00 C HETATM 13 CG 81S A 2 57.341 -5.483 25.506 1.00 0.00 C HETATM 14 CD1 81S A 2 57.673 -6.211 24.194 1.00 0.00 C HETATM 15 SE 81S A 2 56.268 -6.560 23.092 1.00 0.00 S HETATM 16 SD2 81S A 2 58.131 -6.163 26.991 1.00 0.00 S HETATM 17 C 81S A 2 58.882 -1.898 25.064 1.00 0.00 C HETATM 18 O 81S A 2 57.872 -1.265 24.770 1.00 0.00 O ATOM 26 N ALA A 3 59.880 -1.352 25.744 1.00 0.00 N ATOM 27 CA ALA A 3 59.867 -0.053 26.426 1.00 0.00 C ATOM 28 C ALA A 3 59.446 1.161 25.562 1.00 0.00 C ATOM 29 O ALA A 3 59.009 2.173 26.112 1.00 0.00 O ATOM 30 CB ALA A 3 61.260 0.148 27.034 1.00 0.00 C ATOM 0 H ALA A 3 60.777 -1.827 25.844 1.00 0.00 H new ATOM 0 HA ALA A 3 59.085 -0.089 27.185 1.00 0.00 H new ATOM 0 HB1 ALA A 3 61.296 1.106 27.553 1.00 0.00 H new ATOM 0 HB2 ALA A 3 61.468 -0.656 27.740 1.00 0.00 H new ATOM 0 HB3 ALA A 3 62.008 0.137 26.241 1.00 0.00 H new ATOM 36 N SER A 4 59.546 1.067 24.231 1.00 0.00 N ATOM 37 CA SER A 4 59.100 2.095 23.274 1.00 0.00 C ATOM 38 C SER A 4 58.078 1.578 22.240 1.00 0.00 C ATOM 39 O SER A 4 57.815 2.254 21.239 1.00 0.00 O ATOM 40 CB SER A 4 60.328 2.709 22.584 1.00 0.00 C ATOM 41 OG SER A 4 61.127 3.397 23.534 1.00 0.00 O ATOM 0 H SER A 4 59.951 0.251 23.773 1.00 0.00 H new ATOM 0 HA SER A 4 58.569 2.860 23.841 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.914 1.926 22.103 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.009 3.396 21.800 1.00 0.00 H new ATOM 0 HG SER A 4 61.908 3.784 23.086 1.00 0.00 H new ATOM 47 N ASP A 5 57.497 0.390 22.435 1.00 0.00 N ATOM 48 CA ASP A 5 56.565 -0.249 21.502 1.00 0.00 C ATOM 49 C ASP A 5 55.109 0.239 21.693 1.00 0.00 C ATOM 50 O ASP A 5 54.604 0.199 22.822 1.00 0.00 O ATOM 51 CB ASP A 5 56.666 -1.770 21.659 1.00 0.00 C ATOM 52 CG ASP A 5 56.025 -2.494 20.472 1.00 0.00 C ATOM 53 OD1 ASP A 5 54.777 -2.455 20.326 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 56.788 -3.092 19.673 1.00 0.00 O ATOM 0 H ASP A 5 57.667 -0.169 23.271 1.00 0.00 H new ATOM 0 HA ASP A 5 56.846 0.035 20.488 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.713 -2.061 21.743 1.00 0.00 H new ATOM 0 HB3 ASP A 5 56.175 -2.076 22.583 1.00 0.00 H new ATOM 59 N PRO A 6 54.386 0.662 20.636 1.00 0.00 N ATOM 60 CA PRO A 6 53.029 1.204 20.759 1.00 0.00 C ATOM 61 C PRO A 6 51.958 0.286 21.371 1.00 0.00 C ATOM 62 O PRO A 6 50.895 0.800 21.745 1.00 0.00 O ATOM 63 CB PRO A 6 52.617 1.603 19.338 1.00 0.00 C ATOM 64 CG PRO A 6 53.941 1.913 18.654 1.00 0.00 C ATOM 65 CD PRO A 6 54.882 0.890 19.284 1.00 0.00 C ATOM 0 HA PRO A 6 53.076 2.026 21.473 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.085 0.797 18.834 1.00 0.00 H new ATOM 0 HB3 PRO A 6 51.955 2.469 19.341 1.00 0.00 H new ATOM 0 HG2 PRO A 6 53.877 1.794 17.572 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.267 2.936 18.844 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.890 -0.037 18.711 1.00 0.00 H new ATOM 0 HD3 PRO A 6 55.906 1.262 19.302 1.00 0.00 H new ATOM 73 N ARG A 7 52.163 -1.044 21.445 1.00 0.00 N ATOM 74 CA ARG A 7 51.127 -2.013 21.861 1.00 0.00 C ATOM 75 C ARG A 7 51.550 -2.906 23.024 1.00 0.00 C ATOM 76 O ARG A 7 50.726 -3.677 23.522 1.00 0.00 O ATOM 77 CB ARG A 7 50.688 -2.857 20.649 1.00 0.00 C ATOM 78 CG ARG A 7 49.932 -2.063 19.568 1.00 0.00 C ATOM 79 CD ARG A 7 48.575 -1.504 20.024 1.00 0.00 C ATOM 80 NE ARG A 7 47.590 -2.567 20.321 1.00 0.00 N ATOM 81 CZ ARG A 7 46.388 -2.720 19.792 1.00 0.00 C ATOM 82 NH1 ARG A 7 45.897 -1.920 18.895 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 45.647 -3.713 20.182 1.00 0.00 N ATOM 0 H ARG A 7 53.057 -1.480 21.217 1.00 0.00 H new ATOM 0 HA ARG A 7 50.283 -1.432 22.233 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.570 -3.313 20.199 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.052 -3.670 20.998 1.00 0.00 H new ATOM 0 HG2 ARG A 7 50.559 -1.236 19.237 1.00 0.00 H new ATOM 0 HG3 ARG A 7 49.774 -2.709 18.704 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.720 -0.890 20.913 1.00 0.00 H new ATOM 0 HD3 ARG A 7 48.176 -0.851 19.247 1.00 0.00 H new ATOM 0 HE ARG A 7 47.870 -3.262 21.013 1.00 0.00 H new ATOM 0 HH11 ARG A 7 46.446 -1.126 18.565 1.00 0.00 H new ATOM 0 HH12 ARG A 7 44.963 -2.086 18.521 1.00 0.00 H new ATOM 0 HH21 ARG A 7 45.995 -4.362 20.888 1.00 0.00 H new ATOM 0 HH22 ARG A 7 44.718 -3.843 19.783 1.00 0.00 H new ATOM 97 N CYS A 8 52.796 -2.798 23.483 1.00 0.00 N ATOM 98 CA CYS A 8 53.301 -3.604 24.591 1.00 0.00 C ATOM 99 C CYS A 8 54.185 -2.859 25.613 1.00 0.00 C ATOM 100 O CYS A 8 54.756 -3.495 26.501 1.00 0.00 O ATOM 101 CB CYS A 8 53.930 -4.884 24.032 1.00 0.00 C ATOM 102 SG CYS A 8 55.286 -4.787 22.840 1.00 0.00 S ATOM 0 H CYS A 8 53.482 -2.150 23.097 1.00 0.00 H new ATOM 0 HA CYS A 8 52.445 -3.871 25.210 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.288 -5.466 24.882 1.00 0.00 H new ATOM 0 HB3 CYS A 8 53.131 -5.460 23.566 1.00 0.00 H new ATOM 107 N ALA A 9 54.252 -1.525 25.573 1.00 0.00 N ATOM 108 CA ALA A 9 54.965 -0.720 26.572 1.00 0.00 C ATOM 109 C ALA A 9 54.152 -0.426 27.851 1.00 0.00 C ATOM 110 O ALA A 9 54.642 0.276 28.735 1.00 0.00 O ATOM 111 CB ALA A 9 55.447 0.573 25.905 1.00 0.00 C ATOM 0 H ALA A 9 53.810 -0.968 24.841 1.00 0.00 H new ATOM 0 HA ALA A 9 55.813 -1.310 26.921 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.979 1.183 26.635 1.00 0.00 H new ATOM 0 HB2 ALA A 9 56.116 0.329 25.080 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.589 1.128 25.525 1.00 0.00 H new ATOM 117 N TRP A 10 52.916 -0.924 27.975 1.00 0.00 N ATOM 118 CA TRP A 10 52.041 -0.631 29.116 1.00 0.00 C ATOM 119 C TRP A 10 52.608 -1.124 30.460 1.00 0.00 C ATOM 120 O TRP A 10 52.710 -0.318 31.390 1.00 0.00 O ATOM 121 CB TRP A 10 50.602 -1.095 28.827 1.00 0.00 C ATOM 122 CG TRP A 10 50.398 -2.407 28.122 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.368 -2.574 26.779 1.00 0.00 C ATOM 124 CD2 TRP A 10 50.083 -3.721 28.682 1.00 0.00 C ATOM 125 NE1 TRP A 10 50.083 -3.885 26.469 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.875 -4.638 27.604 1.00 0.00 C ATOM 127 CE3 TRP A 10 49.913 -4.223 29.991 1.00 0.00 C ATOM 128 CZ2 TRP A 10 49.521 -5.979 27.812 1.00 0.00 C ATOM 129 CZ3 TRP A 10 49.578 -5.573 30.213 1.00 0.00 C ATOM 130 CH2 TRP A 10 49.387 -6.449 29.131 1.00 0.00 C ATOM 0 H TRP A 10 52.493 -1.544 27.284 1.00 0.00 H new ATOM 0 HA TRP A 10 52.002 0.451 29.238 1.00 0.00 H new ATOM 0 HB2 TRP A 10 50.073 -1.144 29.778 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.117 -0.321 28.232 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.542 -1.792 26.055 1.00 0.00 H new ATOM 0 HE1 TRP A 10 50.032 -4.252 25.519 1.00 0.00 H new ATOM 0 HE3 TRP A 10 50.042 -3.562 30.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 49.354 -6.639 26.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 49.467 -5.938 31.223 1.00 0.00 H new ATOM 0 HH2 TRP A 10 49.137 -7.484 29.312 1.00 0.00 H new ATOM 141 N ARG A 11 53.035 -2.393 30.575 1.00 0.00 N ATOM 142 CA ARG A 11 53.689 -2.933 31.789 1.00 0.00 C ATOM 143 C ARG A 11 55.217 -2.994 31.702 1.00 0.00 C ATOM 144 O ARG A 11 55.871 -2.847 32.733 1.00 0.00 O ATOM 145 CB ARG A 11 53.102 -4.319 32.127 1.00 0.00 C ATOM 146 CG ARG A 11 51.959 -4.260 33.149 1.00 0.00 C ATOM 147 CD ARG A 11 52.446 -3.990 34.581 1.00 0.00 C ATOM 148 NE ARG A 11 51.301 -3.943 35.501 1.00 0.00 N ATOM 149 CZ ARG A 11 51.307 -3.879 36.817 1.00 0.00 C ATOM 150 NH1 ARG A 11 52.392 -3.839 37.533 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 50.174 -3.846 37.443 1.00 0.00 N ATOM 0 H ARG A 11 52.938 -3.080 29.827 1.00 0.00 H new ATOM 0 HA ARG A 11 53.474 -2.230 32.594 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.738 -4.785 31.211 1.00 0.00 H new ATOM 0 HB3 ARG A 11 53.895 -4.957 32.516 1.00 0.00 H new ATOM 0 HG2 ARG A 11 51.258 -3.479 32.856 1.00 0.00 H new ATOM 0 HG3 ARG A 11 51.412 -5.203 33.129 1.00 0.00 H new ATOM 0 HD2 ARG A 11 53.140 -4.771 34.891 1.00 0.00 H new ATOM 0 HD3 ARG A 11 52.991 -3.047 34.617 1.00 0.00 H new ATOM 0 HE ARG A 11 50.380 -3.962 35.063 1.00 0.00 H new ATOM 0 HH11 ARG A 11 53.305 -3.857 37.078 1.00 0.00 H new ATOM 0 HH12 ARG A 11 52.330 -3.790 38.550 1.00 0.00 H new ATOM 0 HH21 ARG A 11 49.300 -3.870 36.917 1.00 0.00 H new ATOM 0 HH22 ARG A 11 50.155 -3.796 38.462 1.00 0.00 H new ATOM 165 N CYS A 12 55.796 -3.212 30.519 1.00 0.00 N ATOM 166 CA CYS A 12 57.253 -3.305 30.358 1.00 0.00 C ATOM 167 C CYS A 12 57.980 -1.967 30.615 1.00 0.00 C ATOM 168 O CYS A 12 57.474 -0.892 30.295 1.00 0.00 O ATOM 169 CB CYS A 12 57.605 -3.851 28.974 1.00 0.00 C ATOM 170 SG CYS A 12 56.987 -5.511 28.567 1.00 0.00 S ATOM 0 H CYS A 12 55.275 -3.329 29.650 1.00 0.00 H new ATOM 0 HA CYS A 12 57.606 -3.999 31.121 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.225 -3.154 28.227 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.691 -3.860 28.878 1.00 0.00 H new HETATM 175 N NH2 A 13 59.198 -2.017 31.136 1.00 0.00 N TER 178 NH2 A 13