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+ -122:sc= 0.113 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.981 -5.705 25.593 1.00 0.00 N ATOM 2 CA GLY A 1 62.220 -4.625 26.242 1.00 0.00 C ATOM 3 C GLY A 1 61.175 -4.061 25.302 1.00 0.00 C ATOM 4 O GLY A 1 61.050 -4.504 24.165 1.00 0.00 O ATOM 0 H1 GLY A 1 62.890 -6.578 26.151 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.608 -5.866 24.636 1.00 0.00 H new ATOM 0 H3 GLY A 1 63.984 -5.435 25.533 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.738 -5.005 27.143 1.00 0.00 H new ATOM 0 HA3 GLY A 1 62.900 -3.832 26.554 1.00 0.00 H new HETATM 10 N 81S A 2 60.394 -3.095 25.776 1.00 0.00 N HETATM 11 CA 81S A 2 59.278 -2.452 25.053 1.00 0.00 C HETATM 12 CB 81S A 2 57.976 -2.794 25.793 1.00 0.00 C HETATM 13 CG 81S A 2 57.605 -4.266 26.048 1.00 0.00 C HETATM 14 CD1 81S A 2 57.784 -5.092 24.766 1.00 0.00 C HETATM 15 SE 81S A 2 56.758 -6.581 24.609 1.00 0.00 S HETATM 16 SD2 81S A 2 58.388 -5.032 27.481 1.00 0.00 S HETATM 17 C 81S A 2 59.384 -0.908 24.955 1.00 0.00 C HETATM 18 O 81S A 2 58.415 -0.238 24.600 1.00 0.00 O ATOM 26 N ALA A 3 60.528 -0.353 25.349 1.00 0.00 N ATOM 27 CA ALA A 3 60.791 1.083 25.525 1.00 0.00 C ATOM 28 C ALA A 3 60.342 1.990 24.354 1.00 0.00 C ATOM 29 O ALA A 3 60.063 3.174 24.562 1.00 0.00 O ATOM 30 CB ALA A 3 62.297 1.244 25.762 1.00 0.00 C ATOM 0 H ALA A 3 61.346 -0.921 25.568 1.00 0.00 H new ATOM 0 HA ALA A 3 60.190 1.417 26.370 1.00 0.00 H new ATOM 0 HB1 ALA A 3 62.533 2.299 25.898 1.00 0.00 H new ATOM 0 HB2 ALA A 3 62.586 0.690 26.655 1.00 0.00 H new ATOM 0 HB3 ALA A 3 62.844 0.857 24.902 1.00 0.00 H new ATOM 36 N SER A 4 60.271 1.465 23.128 1.00 0.00 N ATOM 37 CA SER A 4 59.728 2.143 21.944 1.00 0.00 C ATOM 38 C SER A 4 58.680 1.288 21.202 1.00 0.00 C ATOM 39 O SER A 4 58.668 1.231 19.970 1.00 0.00 O ATOM 40 CB SER A 4 60.880 2.609 21.044 1.00 0.00 C ATOM 41 OG SER A 4 60.546 3.867 20.485 1.00 0.00 O ATOM 0 H SER A 4 60.602 0.522 22.923 1.00 0.00 H new ATOM 0 HA SER A 4 59.180 3.028 22.268 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.802 2.686 21.621 1.00 0.00 H new ATOM 0 HB3 SER A 4 61.059 1.881 20.253 1.00 0.00 H new ATOM 0 HG SER A 4 61.277 4.174 19.909 1.00 0.00 H new ATOM 47 N ASP A 5 57.809 0.585 21.935 1.00 0.00 N ATOM 48 CA ASP A 5 56.638 -0.132 21.401 1.00 0.00 C ATOM 49 C ASP A 5 55.391 0.019 22.312 1.00 0.00 C ATOM 50 O ASP A 5 55.123 -0.845 23.159 1.00 0.00 O ATOM 51 CB ASP A 5 56.990 -1.613 21.177 1.00 0.00 C ATOM 52 CG ASP A 5 55.854 -2.363 20.472 1.00 0.00 C ATOM 53 OD1 ASP A 5 55.161 -1.739 19.632 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 55.715 -3.592 20.696 1.00 0.00 O ATOM 0 H ASP A 5 57.899 0.495 22.947 1.00 0.00 H new ATOM 0 HA ASP A 5 56.376 0.319 20.444 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.899 -1.685 20.581 1.00 0.00 H new ATOM 0 HB3 ASP A 5 57.199 -2.087 22.136 1.00 0.00 H new ATOM 59 N PRO A 6 54.583 1.089 22.146 1.00 0.00 N ATOM 60 CA PRO A 6 53.438 1.398 23.011 1.00 0.00 C ATOM 61 C PRO A 6 52.429 0.260 23.217 1.00 0.00 C ATOM 62 O PRO A 6 51.888 0.128 24.319 1.00 0.00 O ATOM 63 CB PRO A 6 52.775 2.619 22.373 1.00 0.00 C ATOM 64 CG PRO A 6 53.967 3.362 21.784 1.00 0.00 C ATOM 65 CD PRO A 6 54.831 2.217 21.254 1.00 0.00 C ATOM 0 HA PRO A 6 53.799 1.576 24.024 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.053 2.336 21.607 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.241 3.223 23.107 1.00 0.00 H new ATOM 0 HG2 PRO A 6 53.668 4.047 20.991 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.490 3.953 22.536 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.565 1.969 20.226 1.00 0.00 H new ATOM 0 HD3 PRO A 6 55.886 2.491 21.253 1.00 0.00 H new ATOM 73 N ARG A 7 52.206 -0.590 22.200 1.00 0.00 N ATOM 74 CA ARG A 7 51.299 -1.758 22.245 1.00 0.00 C ATOM 75 C ARG A 7 51.801 -2.939 23.101 1.00 0.00 C ATOM 76 O ARG A 7 51.085 -3.934 23.232 1.00 0.00 O ATOM 77 CB ARG A 7 50.908 -2.186 20.813 1.00 0.00 C ATOM 78 CG ARG A 7 50.127 -1.125 20.010 1.00 0.00 C ATOM 79 CD ARG A 7 48.716 -0.840 20.556 1.00 0.00 C ATOM 80 NE ARG A 7 48.038 0.195 19.752 1.00 0.00 N ATOM 81 CZ ARG A 7 46.812 0.669 19.891 1.00 0.00 C ATOM 82 NH1 ARG A 7 45.987 0.224 20.796 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 46.403 1.625 19.110 1.00 0.00 N ATOM 0 H ARG A 7 52.664 -0.483 21.295 1.00 0.00 H new ATOM 0 HA ARG A 7 50.403 -1.427 22.771 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.815 -2.441 20.265 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.306 -3.093 20.872 1.00 0.00 H new ATOM 0 HG2 ARG A 7 50.697 -0.196 20.004 1.00 0.00 H new ATOM 0 HG3 ARG A 7 50.045 -1.456 18.975 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.127 -1.757 20.547 1.00 0.00 H new ATOM 0 HD3 ARG A 7 48.783 -0.514 21.594 1.00 0.00 H new ATOM 0 HE ARG A 7 48.586 0.596 18.991 1.00 0.00 H new ATOM 0 HH11 ARG A 7 46.279 -0.518 21.432 1.00 0.00 H new ATOM 0 HH12 ARG A 7 45.049 0.618 20.869 1.00 0.00 H new ATOM 0 HH21 ARG A 7 47.027 2.003 18.397 1.00 0.00 H new ATOM 0 HH22 ARG A 7 45.458 1.997 19.210 1.00 0.00 H new ATOM 97 N CYS A 8 52.967 -2.822 23.742 1.00 0.00 N ATOM 98 CA CYS A 8 53.418 -3.702 24.832 1.00 0.00 C ATOM 99 C CYS A 8 53.955 -2.933 26.049 1.00 0.00 C ATOM 100 O CYS A 8 53.975 -3.458 27.163 1.00 0.00 O ATOM 101 CB CYS A 8 54.510 -4.607 24.271 1.00 0.00 C ATOM 102 SG CYS A 8 54.943 -6.012 25.328 1.00 0.00 S ATOM 0 H CYS A 8 53.644 -2.094 23.514 1.00 0.00 H new ATOM 0 HA CYS A 8 52.561 -4.272 25.189 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.187 -4.985 23.301 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.405 -4.010 24.098 1.00 0.00 H new ATOM 107 N ALA A 9 54.391 -1.681 25.865 1.00 0.00 N ATOM 108 CA ALA A 9 54.978 -0.872 26.930 1.00 0.00 C ATOM 109 C ALA A 9 54.056 -0.646 28.151 1.00 0.00 C ATOM 110 O ALA A 9 54.538 -0.327 29.238 1.00 0.00 O ATOM 111 CB ALA A 9 55.415 0.467 26.328 1.00 0.00 C ATOM 0 H ALA A 9 54.344 -1.201 24.966 1.00 0.00 H new ATOM 0 HA ALA A 9 55.828 -1.428 27.327 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.857 1.089 27.106 1.00 0.00 H new ATOM 0 HB2 ALA A 9 56.151 0.290 25.543 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.549 0.976 25.905 1.00 0.00 H new ATOM 117 N TRP A 10 52.744 -0.837 27.969 1.00 0.00 N ATOM 118 CA TRP A 10 51.662 -0.626 28.937 1.00 0.00 C ATOM 119 C TRP A 10 51.719 -1.473 30.224 1.00 0.00 C ATOM 120 O TRP A 10 51.039 -1.119 31.188 1.00 0.00 O ATOM 121 CB TRP A 10 50.332 -0.801 28.185 1.00 0.00 C ATOM 122 CG TRP A 10 50.111 -2.104 27.474 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.225 -2.285 26.140 1.00 0.00 C ATOM 124 CD2 TRP A 10 49.690 -3.401 28.010 1.00 0.00 C ATOM 125 NE1 TRP A 10 49.954 -3.598 25.820 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.621 -4.336 26.933 1.00 0.00 C ATOM 127 CE3 TRP A 10 49.342 -3.882 29.290 1.00 0.00 C ATOM 128 CZ2 TRP A 10 49.269 -5.681 27.116 1.00 0.00 C ATOM 129 CZ3 TRP A 10 48.982 -5.230 29.488 1.00 0.00 C ATOM 130 CH2 TRP A 10 48.955 -6.132 28.409 1.00 0.00 C ATOM 0 H TRP A 10 52.384 -1.168 27.074 1.00 0.00 H new ATOM 0 HA TRP A 10 51.775 0.384 29.330 1.00 0.00 H new ATOM 0 HB2 TRP A 10 49.520 -0.664 28.899 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.251 0.002 27.452 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.489 -1.515 25.430 1.00 0.00 H new ATOM 0 HE1 TRP A 10 49.995 -3.977 24.874 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.352 -3.206 30.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 49.240 -6.359 26.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 48.724 -5.574 30.479 1.00 0.00 H new ATOM 0 HH2 TRP A 10 48.694 -7.167 28.574 1.00 0.00 H new ATOM 141 N ARG A 11 52.521 -2.551 30.271 1.00 0.00 N ATOM 142 CA ARG A 11 52.920 -3.254 31.518 1.00 0.00 C ATOM 143 C ARG A 11 54.436 -3.323 31.753 1.00 0.00 C ATOM 144 O ARG A 11 54.862 -3.774 32.817 1.00 0.00 O ATOM 145 CB ARG A 11 52.287 -4.664 31.575 1.00 0.00 C ATOM 146 CG ARG A 11 50.974 -4.699 32.373 1.00 0.00 C ATOM 147 CD ARG A 11 51.153 -4.533 33.891 1.00 0.00 C ATOM 148 NE ARG A 11 49.836 -4.529 34.554 1.00 0.00 N ATOM 149 CZ ARG A 11 49.391 -3.676 35.456 1.00 0.00 C ATOM 150 NH1 ARG A 11 50.139 -2.824 36.086 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 48.131 -3.658 35.758 1.00 0.00 N ATOM 0 H ARG A 11 52.921 -2.971 29.432 1.00 0.00 H new ATOM 0 HA ARG A 11 52.531 -2.646 32.335 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.099 -5.013 30.560 1.00 0.00 H new ATOM 0 HB3 ARG A 11 52.998 -5.358 32.024 1.00 0.00 H new ATOM 0 HG2 ARG A 11 50.319 -3.908 32.007 1.00 0.00 H new ATOM 0 HG3 ARG A 11 50.470 -5.646 32.180 1.00 0.00 H new ATOM 0 HD2 ARG A 11 51.766 -5.344 34.285 1.00 0.00 H new ATOM 0 HD3 ARG A 11 51.680 -3.603 34.104 1.00 0.00 H new ATOM 0 HE ARG A 11 49.194 -5.274 34.283 1.00 0.00 H new ATOM 0 HH11 ARG A 11 51.140 -2.785 35.895 1.00 0.00 H new ATOM 0 HH12 ARG A 11 49.726 -2.193 36.773 1.00 0.00 H new ATOM 0 HH21 ARG A 11 47.487 -4.302 35.299 1.00 0.00 H new ATOM 0 HH22 ARG A 11 47.783 -3.000 36.455 1.00 0.00 H new ATOM 165 N CYS A 12 55.247 -2.850 30.803 1.00 0.00 N ATOM 166 CA CYS A 12 56.710 -2.755 30.928 1.00 0.00 C ATOM 167 C CYS A 12 57.204 -1.396 31.486 1.00 0.00 C ATOM 168 O CYS A 12 58.288 -0.923 31.133 1.00 0.00 O ATOM 169 CB CYS A 12 57.366 -3.106 29.587 1.00 0.00 C ATOM 170 SG CYS A 12 56.994 -4.757 28.946 1.00 0.00 S ATOM 0 H CYS A 12 54.900 -2.514 29.904 1.00 0.00 H new ATOM 0 HA CYS A 12 57.020 -3.484 31.677 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.055 -2.369 28.846 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.447 -3.012 29.695 1.00 0.00 H new HETATM 175 N NH2 A 13 56.421 -0.718 32.316 1.00 0.00 N TER 178 NH2 A 13