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+ -118:sc= 0.101 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 62.847 -5.017 26.662 1.00 0.00 N ATOM 2 CA GLY A 1 62.063 -3.911 27.252 1.00 0.00 C ATOM 3 C GLY A 1 61.094 -3.331 26.236 1.00 0.00 C ATOM 4 O GLY A 1 61.186 -3.642 25.052 1.00 0.00 O ATOM 0 H1 GLY A 1 62.647 -5.898 27.178 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.585 -5.134 25.662 1.00 0.00 H new ATOM 0 H3 GLY A 1 63.861 -4.798 26.730 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.512 -4.273 28.120 1.00 0.00 H new ATOM 0 HA3 GLY A 1 62.737 -3.130 27.605 1.00 0.00 H new HETATM 10 N 81S A 2 60.130 -2.510 26.664 1.00 0.00 N HETATM 11 CA 81S A 2 58.944 -2.155 25.854 1.00 0.00 C HETATM 12 CB 81S A 2 57.670 -2.707 26.529 1.00 0.00 C HETATM 13 CG 81S A 2 57.610 -4.204 26.904 1.00 0.00 C HETATM 14 CD1 81S A 2 57.799 -5.028 25.618 1.00 0.00 C HETATM 15 SE 81S A 2 56.633 -6.394 25.365 1.00 0.00 S HETATM 16 SD2 81S A 2 58.702 -4.756 28.248 1.00 0.00 S HETATM 17 C 81S A 2 58.759 -0.643 25.579 1.00 0.00 C HETATM 18 O 81S A 2 57.785 -0.258 24.936 1.00 0.00 O ATOM 26 N ALA A 3 59.663 0.204 26.068 1.00 0.00 N ATOM 27 CA ALA A 3 59.593 1.668 25.943 1.00 0.00 C ATOM 28 C ALA A 3 59.360 2.174 24.499 1.00 0.00 C ATOM 29 O ALA A 3 58.699 3.201 24.311 1.00 0.00 O ATOM 30 CB ALA A 3 60.887 2.247 26.529 1.00 0.00 C ATOM 0 H ALA A 3 60.489 -0.113 26.577 1.00 0.00 H new ATOM 0 HA ALA A 3 58.718 2.012 26.494 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.867 3.334 26.452 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.972 1.959 27.577 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.742 1.860 25.976 1.00 0.00 H new ATOM 36 N SER A 4 59.857 1.443 23.491 1.00 0.00 N ATOM 37 CA SER A 4 59.702 1.718 22.049 1.00 0.00 C ATOM 38 C SER A 4 58.721 0.768 21.325 1.00 0.00 C ATOM 39 O SER A 4 58.702 0.713 20.094 1.00 0.00 O ATOM 40 CB SER A 4 61.074 1.687 21.364 1.00 0.00 C ATOM 41 OG SER A 4 61.969 2.623 21.944 1.00 0.00 O ATOM 0 H SER A 4 60.406 0.601 23.664 1.00 0.00 H new ATOM 0 HA SER A 4 59.260 2.712 21.974 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.496 0.685 21.439 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.956 1.905 20.303 1.00 0.00 H new ATOM 0 HG SER A 4 62.834 2.576 21.485 1.00 0.00 H new ATOM 47 N ASP A 5 57.881 0.029 22.058 1.00 0.00 N ATOM 48 CA ASP A 5 56.794 -0.810 21.530 1.00 0.00 C ATOM 49 C ASP A 5 55.442 -0.299 22.089 1.00 0.00 C ATOM 50 O ASP A 5 54.986 -0.776 23.136 1.00 0.00 O ATOM 51 CB ASP A 5 57.082 -2.287 21.882 1.00 0.00 C ATOM 52 CG ASP A 5 56.181 -3.300 21.156 1.00 0.00 C ATOM 53 OD1 ASP A 5 55.005 -2.996 20.846 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 56.652 -4.434 20.891 1.00 0.00 O ATOM 0 H ASP A 5 57.940 -0.004 23.076 1.00 0.00 H new ATOM 0 HA ASP A 5 56.733 -0.746 20.444 1.00 0.00 H new ATOM 0 HB2 ASP A 5 58.122 -2.508 21.644 1.00 0.00 H new ATOM 0 HB3 ASP A 5 56.966 -2.421 22.957 1.00 0.00 H new ATOM 59 N PRO A 6 54.786 0.683 21.429 1.00 0.00 N ATOM 60 CA PRO A 6 53.579 1.357 21.929 1.00 0.00 C ATOM 61 C PRO A 6 52.433 0.442 22.378 1.00 0.00 C ATOM 62 O PRO A 6 51.643 0.833 23.243 1.00 0.00 O ATOM 63 CB PRO A 6 53.115 2.252 20.777 1.00 0.00 C ATOM 64 CG PRO A 6 54.423 2.643 20.100 1.00 0.00 C ATOM 65 CD PRO A 6 55.265 1.375 20.235 1.00 0.00 C ATOM 0 HA PRO A 6 53.840 1.893 22.841 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.451 1.721 20.095 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.570 3.125 21.138 1.00 0.00 H new ATOM 0 HG2 PRO A 6 54.272 2.919 19.056 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.893 3.495 20.590 1.00 0.00 H new ATOM 0 HD2 PRO A 6 55.160 0.744 19.353 1.00 0.00 H new ATOM 0 HD3 PRO A 6 56.323 1.620 20.327 1.00 0.00 H new ATOM 73 N ARG A 7 52.322 -0.763 21.806 1.00 0.00 N ATOM 74 CA ARG A 7 51.318 -1.777 22.174 1.00 0.00 C ATOM 75 C ARG A 7 51.651 -2.551 23.453 1.00 0.00 C ATOM 76 O ARG A 7 50.725 -3.090 24.056 1.00 0.00 O ATOM 77 CB ARG A 7 51.131 -2.755 21.009 1.00 0.00 C ATOM 78 CG ARG A 7 50.538 -2.103 19.751 1.00 0.00 C ATOM 79 CD ARG A 7 50.645 -3.053 18.557 1.00 0.00 C ATOM 80 NE ARG A 7 49.825 -4.268 18.720 1.00 0.00 N ATOM 81 CZ ARG A 7 48.922 -4.730 17.877 1.00 0.00 C ATOM 82 NH1 ARG A 7 48.508 -4.077 16.832 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 48.404 -5.902 18.072 1.00 0.00 N ATOM 0 H ARG A 7 52.941 -1.070 21.056 1.00 0.00 H new ATOM 0 HA ARG A 7 50.395 -1.236 22.382 1.00 0.00 H new ATOM 0 HB2 ARG A 7 52.095 -3.198 20.759 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.479 -3.568 21.329 1.00 0.00 H new ATOM 0 HG2 ARG A 7 49.494 -1.844 19.926 1.00 0.00 H new ATOM 0 HG3 ARG A 7 51.064 -1.174 19.533 1.00 0.00 H new ATOM 0 HD2 ARG A 7 50.335 -2.529 17.653 1.00 0.00 H new ATOM 0 HD3 ARG A 7 51.688 -3.339 18.418 1.00 0.00 H new ATOM 0 HE ARG A 7 49.971 -4.807 19.573 1.00 0.00 H new ATOM 0 HH11 ARG A 7 48.885 -3.152 16.626 1.00 0.00 H new ATOM 0 HH12 ARG A 7 47.806 -4.490 16.218 1.00 0.00 H new ATOM 0 HH21 ARG A 7 48.695 -6.461 18.874 1.00 0.00 H new ATOM 0 HH22 ARG A 7 47.705 -6.265 17.424 1.00 0.00 H new ATOM 97 N CYS A 8 52.918 -2.615 23.877 1.00 0.00 N ATOM 98 CA CYS A 8 53.369 -3.359 25.057 1.00 0.00 C ATOM 99 C CYS A 8 53.880 -2.447 26.180 1.00 0.00 C ATOM 100 O CYS A 8 54.072 -2.910 27.304 1.00 0.00 O ATOM 101 CB CYS A 8 54.476 -4.327 24.624 1.00 0.00 C ATOM 102 SG CYS A 8 54.816 -5.613 25.855 1.00 0.00 S ATOM 0 H CYS A 8 53.679 -2.137 23.395 1.00 0.00 H new ATOM 0 HA CYS A 8 52.513 -3.898 25.464 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.191 -4.799 23.684 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.389 -3.764 24.434 1.00 0.00 H new ATOM 107 N ALA A 9 54.123 -1.162 25.906 1.00 0.00 N ATOM 108 CA ALA A 9 54.749 -0.253 26.860 1.00 0.00 C ATOM 109 C ALA A 9 54.051 -0.218 28.235 1.00 0.00 C ATOM 110 O ALA A 9 54.750 -0.213 29.247 1.00 0.00 O ATOM 111 CB ALA A 9 54.848 1.135 26.218 1.00 0.00 C ATOM 0 H ALA A 9 53.889 -0.726 25.014 1.00 0.00 H new ATOM 0 HA ALA A 9 55.749 -0.627 27.082 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.314 1.828 26.919 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.451 1.075 25.312 1.00 0.00 H new ATOM 0 HB3 ALA A 9 53.849 1.491 25.966 1.00 0.00 H new ATOM 117 N TRP A 10 52.713 -0.284 28.276 1.00 0.00 N ATOM 118 CA TRP A 10 51.892 -0.430 29.493 1.00 0.00 C ATOM 119 C TRP A 10 52.302 -1.573 30.442 1.00 0.00 C ATOM 120 O TRP A 10 52.115 -1.461 31.657 1.00 0.00 O ATOM 121 CB TRP A 10 50.433 -0.648 29.076 1.00 0.00 C ATOM 122 CG TRP A 10 50.137 -1.952 28.393 1.00 0.00 C ATOM 123 CD1 TRP A 10 50.164 -2.170 27.061 1.00 0.00 C ATOM 124 CD2 TRP A 10 49.798 -3.242 28.998 1.00 0.00 C ATOM 125 NE1 TRP A 10 49.874 -3.494 26.800 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.640 -4.202 27.955 1.00 0.00 C ATOM 127 CE3 TRP A 10 49.623 -3.705 30.323 1.00 0.00 C ATOM 128 CZ2 TRP A 10 49.315 -5.541 28.205 1.00 0.00 C ATOM 129 CZ3 TRP A 10 49.305 -5.053 30.588 1.00 0.00 C ATOM 130 CH2 TRP A 10 49.148 -5.968 29.532 1.00 0.00 C ATOM 0 H TRP A 10 52.147 -0.235 27.429 1.00 0.00 H new ATOM 0 HA TRP A 10 52.043 0.490 30.057 1.00 0.00 H new ATOM 0 HB2 TRP A 10 49.806 -0.574 29.965 1.00 0.00 H new ATOM 0 HB3 TRP A 10 50.140 0.164 28.411 1.00 0.00 H new ATOM 0 HD1 TRP A 10 50.380 -1.422 26.313 1.00 0.00 H new ATOM 0 HE1 TRP A 10 49.838 -3.898 25.864 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.735 -3.014 31.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 49.194 -6.236 27.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 49.181 -5.385 31.608 1.00 0.00 H new ATOM 0 HH2 TRP A 10 48.899 -6.998 29.741 1.00 0.00 H new ATOM 141 N ARG A 11 52.816 -2.685 29.896 1.00 0.00 N ATOM 142 CA ARG A 11 53.225 -3.899 30.628 1.00 0.00 C ATOM 143 C ARG A 11 54.557 -3.703 31.360 1.00 0.00 C ATOM 144 O ARG A 11 54.846 -4.422 32.322 1.00 0.00 O ATOM 145 CB ARG A 11 53.262 -5.070 29.623 1.00 0.00 C ATOM 146 CG ARG A 11 53.308 -6.468 30.264 1.00 0.00 C ATOM 147 CD ARG A 11 53.254 -7.546 29.170 1.00 0.00 C ATOM 148 NE ARG A 11 53.244 -8.911 29.733 1.00 0.00 N ATOM 149 CZ ARG A 11 52.865 -10.008 29.098 1.00 0.00 C ATOM 150 NH1 ARG A 11 52.517 -10.034 27.849 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 52.833 -11.164 29.684 1.00 0.00 N ATOM 0 H ARG A 11 52.965 -2.769 28.891 1.00 0.00 H new ATOM 0 HA ARG A 11 52.503 -4.124 31.413 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.383 -5.008 28.982 1.00 0.00 H new ATOM 0 HB3 ARG A 11 54.134 -4.951 28.980 1.00 0.00 H new ATOM 0 HG2 ARG A 11 54.220 -6.579 30.851 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.470 -6.591 30.950 1.00 0.00 H new ATOM 0 HD2 ARG A 11 52.362 -7.399 28.561 1.00 0.00 H new ATOM 0 HD3 ARG A 11 54.113 -7.434 28.509 1.00 0.00 H new ATOM 0 HE ARG A 11 53.557 -9.018 30.698 1.00 0.00 H new ATOM 0 HH11 ARG A 11 52.526 -9.175 27.299 1.00 0.00 H new ATOM 0 HH12 ARG A 11 52.234 -10.913 27.417 1.00 0.00 H new ATOM 0 HH21 ARG A 11 53.105 -11.247 30.664 1.00 0.00 H new ATOM 0 HH22 ARG A 11 52.536 -11.991 29.166 1.00 0.00 H new ATOM 165 N CYS A 12 55.357 -2.740 30.900 1.00 0.00 N ATOM 166 CA CYS A 12 56.665 -2.381 31.453 1.00 0.00 C ATOM 167 C CYS A 12 56.722 -0.872 31.790 1.00 0.00 C ATOM 168 O CYS A 12 55.696 -0.220 31.999 1.00 0.00 O ATOM 169 CB CYS A 12 57.712 -2.815 30.414 1.00 0.00 C ATOM 170 SG CYS A 12 57.585 -4.564 29.936 1.00 0.00 S ATOM 0 H CYS A 12 55.101 -2.164 30.098 1.00 0.00 H new ATOM 0 HA CYS A 12 56.863 -2.887 32.398 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.606 -2.195 29.524 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.708 -2.628 30.815 1.00 0.00 H new HETATM 175 N NH2 A 13 57.904 -0.282 31.900 1.00 0.00 N TER 178 NH2 A 13