USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 127 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 Single : A 1 LEU N :NH3+ -156:sc= -0.138 (180deg=-0.823) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0204 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.169 K(o=-0.17,f=-2.4!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -95:sc= 0.338 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.328 0.000 0.000 1.00 4.00 N ATOM 2 CA LEU A 1 2.094 0.000 -1.242 1.00 75.31 C ATOM 3 C LEU A 1 1.608 -1.100 -2.181 1.00 34.13 C ATOM 4 O LEU A 1 1.393 -2.238 -1.762 1.00 54.24 O ATOM 5 CB LEU A 1 3.583 -0.187 -0.947 1.00 33.32 C ATOM 6 CG LEU A 1 4.203 0.810 0.032 1.00 2.03 C ATOM 7 CD1 LEU A 1 5.436 0.213 0.693 1.00 70.11 C ATOM 8 CD2 LEU A 1 4.553 2.109 -0.679 1.00 64.44 C ATOM 0 H1 LEU A 1 1.369 0.945 0.433 1.00 4.00 H new ATOM 0 H2 LEU A 1 0.338 -0.246 -0.203 1.00 4.00 H new ATOM 0 H3 LEU A 1 1.731 -0.699 0.656 1.00 4.00 H new ATOM 0 HA LEU A 1 1.945 0.963 -1.731 1.00 75.31 H new ATOM 0 HB2 LEU A 1 3.732 -1.193 -0.553 1.00 33.32 H new ATOM 0 HB3 LEU A 1 4.130 -0.129 -1.888 1.00 33.32 H new ATOM 0 HG LEU A 1 3.470 1.030 0.808 1.00 2.03 H new ATOM 0 HD11 LEU A 1 5.864 0.937 1.386 1.00 70.11 H new ATOM 0 HD12 LEU A 1 5.156 -0.689 1.237 1.00 70.11 H new ATOM 0 HD13 LEU A 1 6.173 -0.037 -0.070 1.00 70.11 H new ATOM 0 HD21 LEU A 1 4.993 2.807 0.034 1.00 64.44 H new ATOM 0 HD22 LEU A 1 5.267 1.906 -1.477 1.00 64.44 H new ATOM 0 HD23 LEU A 1 3.649 2.546 -1.104 1.00 64.44 H new ATOM 20 N VAL A 2 1.438 -0.753 -3.453 1.00 23.42 N ATOM 21 CA VAL A 2 0.981 -1.712 -4.452 1.00 42.40 C ATOM 22 C VAL A 2 2.062 -1.978 -5.493 1.00 45.12 C ATOM 23 O VAL A 2 2.106 -3.049 -6.098 1.00 75.23 O ATOM 24 CB VAL A 2 -0.291 -1.216 -5.165 1.00 11.35 C ATOM 25 CG1 VAL A 2 -1.498 -1.331 -4.245 1.00 65.03 C ATOM 26 CG2 VAL A 2 -0.110 0.217 -5.642 1.00 45.13 C ATOM 0 H VAL A 2 1.610 0.185 -3.816 1.00 23.42 H new ATOM 0 HA VAL A 2 0.755 -2.637 -3.922 1.00 42.40 H new ATOM 0 HB VAL A 2 -0.467 -1.846 -6.037 1.00 11.35 H new ATOM 0 HG11 VAL A 2 -2.387 -0.976 -4.766 1.00 65.03 H new ATOM 0 HG12 VAL A 2 -1.638 -2.373 -3.957 1.00 65.03 H new ATOM 0 HG13 VAL A 2 -1.334 -0.727 -3.353 1.00 65.03 H new ATOM 0 HG21 VAL A 2 -1.018 0.551 -6.143 1.00 45.13 H new ATOM 0 HG22 VAL A 2 0.091 0.862 -4.787 1.00 45.13 H new ATOM 0 HG23 VAL A 2 0.727 0.266 -6.338 1.00 45.13 H new ATOM 36 N ARG A 3 2.935 -0.996 -5.697 1.00 31.24 N ATOM 37 CA ARG A 3 4.017 -1.124 -6.666 1.00 13.04 C ATOM 38 C ARG A 3 5.275 -1.681 -6.006 1.00 34.24 C ATOM 39 O ARG A 3 6.102 -2.316 -6.660 1.00 41.00 O ATOM 40 CB ARG A 3 4.321 0.232 -7.304 1.00 40.50 C ATOM 41 CG ARG A 3 4.842 0.132 -8.728 1.00 65.02 C ATOM 42 CD ARG A 3 3.772 -0.382 -9.678 1.00 41.55 C ATOM 43 NE ARG A 3 4.062 -0.036 -11.068 1.00 21.34 N ATOM 44 CZ ARG A 3 3.235 -0.288 -12.076 1.00 35.44 C ATOM 45 NH1 ARG A 3 2.072 -0.884 -11.850 1.00 32.10 N ATOM 46 NH2 ARG A 3 3.569 0.056 -13.312 1.00 43.25 N ATOM 0 H ARG A 3 2.914 -0.103 -5.204 1.00 31.24 H new ATOM 0 HA ARG A 3 3.696 -1.819 -7.442 1.00 13.04 H new ATOM 0 HB2 ARG A 3 3.415 0.837 -7.299 1.00 40.50 H new ATOM 0 HB3 ARG A 3 5.057 0.755 -6.693 1.00 40.50 H new ATOM 0 HG2 ARG A 3 5.185 1.112 -9.061 1.00 65.02 H new ATOM 0 HG3 ARG A 3 5.704 -0.534 -8.755 1.00 65.02 H new ATOM 0 HD2 ARG A 3 3.693 -1.465 -9.583 1.00 41.55 H new ATOM 0 HD3 ARG A 3 2.805 0.034 -9.395 1.00 41.55 H new ATOM 0 HE ARG A 3 4.948 0.424 -11.275 1.00 21.34 H new ATOM 0 HH11 ARG A 3 1.811 -1.150 -10.900 1.00 32.10 H new ATOM 0 HH12 ARG A 3 1.438 -1.077 -12.626 1.00 32.10 H new ATOM 0 HH21 ARG A 3 4.462 0.515 -13.490 1.00 43.25 H new ATOM 0 HH22 ARG A 3 2.933 -0.138 -14.085 1.00 43.25 H new ATOM 60 N TYR A 4 5.412 -1.439 -4.707 1.00 14.02 N ATOM 61 CA TYR A 4 6.570 -1.914 -3.959 1.00 13.32 C ATOM 62 C TYR A 4 6.191 -3.079 -3.050 1.00 71.21 C ATOM 63 O TYR A 4 5.087 -3.618 -3.137 1.00 52.24 O ATOM 64 CB TYR A 4 7.167 -0.777 -3.127 1.00 72.32 C ATOM 65 CG TYR A 4 7.320 0.517 -3.893 1.00 3.41 C ATOM 66 CD1 TYR A 4 7.821 0.526 -5.189 1.00 1.12 C ATOM 67 CD2 TYR A 4 6.963 1.732 -3.320 1.00 42.24 C ATOM 68 CE1 TYR A 4 7.964 1.707 -5.892 1.00 34.25 C ATOM 69 CE2 TYR A 4 7.101 2.918 -4.016 1.00 71.33 C ATOM 70 CZ TYR A 4 7.602 2.900 -5.301 1.00 70.23 C ATOM 71 OH TYR A 4 7.741 4.078 -5.999 1.00 21.04 O ATOM 0 H TYR A 4 4.736 -0.917 -4.150 1.00 14.02 H new ATOM 0 HA TYR A 4 7.315 -2.262 -4.674 1.00 13.32 H new ATOM 0 HB2 TYR A 4 6.533 -0.602 -2.258 1.00 72.32 H new ATOM 0 HB3 TYR A 4 8.143 -1.086 -2.753 1.00 72.32 H new ATOM 0 HD1 TYR A 4 8.104 -0.406 -5.655 1.00 1.12 H new ATOM 0 HD2 TYR A 4 6.571 1.750 -2.314 1.00 42.24 H new ATOM 0 HE1 TYR A 4 8.357 1.696 -6.898 1.00 34.25 H new ATOM 0 HE2 TYR A 4 6.818 3.854 -3.556 1.00 71.33 H new ATOM 0 HH TYR A 4 7.440 4.826 -5.442 1.00 21.04 H new ATOM 81 N THR A 5 7.115 -3.464 -2.176 1.00 25.23 N ATOM 82 CA THR A 5 6.881 -4.565 -1.250 1.00 71.54 C ATOM 83 C THR A 5 5.992 -4.130 -0.091 1.00 52.24 C ATOM 84 O THR A 5 5.860 -2.938 0.190 1.00 31.52 O ATOM 85 CB THR A 5 8.204 -5.118 -0.688 1.00 21.21 C ATOM 86 OG1 THR A 5 7.959 -6.323 0.046 1.00 62.34 O ATOM 87 CG2 THR A 5 8.877 -4.096 0.216 1.00 33.10 C ATOM 0 H THR A 5 8.034 -3.029 -2.090 1.00 25.23 H new ATOM 0 HA THR A 5 6.378 -5.350 -1.815 1.00 71.54 H new ATOM 0 HB THR A 5 8.868 -5.332 -1.526 1.00 21.21 H new ATOM 0 HG1 THR A 5 8.805 -6.669 0.399 1.00 62.34 H new ATOM 0 HG21 THR A 5 9.809 -4.509 0.601 1.00 33.10 H new ATOM 0 HG22 THR A 5 9.089 -3.191 -0.353 1.00 33.10 H new ATOM 0 HG23 THR A 5 8.216 -3.855 1.048 1.00 33.10 H new ATOM 95 N LYS A 6 5.383 -5.102 0.579 1.00 23.13 N ATOM 96 CA LYS A 6 4.507 -4.820 1.710 1.00 24.03 C ATOM 97 C LYS A 6 5.222 -3.964 2.751 1.00 34.14 C ATOM 98 O LYS A 6 4.599 -3.152 3.436 1.00 32.00 O ATOM 99 CB LYS A 6 4.029 -6.126 2.349 1.00 11.33 C ATOM 100 CG LYS A 6 2.996 -6.867 1.518 1.00 0.11 C ATOM 101 CD LYS A 6 1.587 -6.386 1.821 1.00 51.51 C ATOM 102 CE LYS A 6 1.219 -5.173 0.979 1.00 21.22 C ATOM 103 NZ LYS A 6 -0.254 -5.044 0.807 1.00 74.11 N ATOM 0 H LYS A 6 5.480 -6.093 0.358 1.00 23.13 H new ATOM 0 HA LYS A 6 3.644 -4.266 1.340 1.00 24.03 H new ATOM 0 HB2 LYS A 6 4.888 -6.777 2.511 1.00 11.33 H new ATOM 0 HB3 LYS A 6 3.606 -5.907 3.329 1.00 11.33 H new ATOM 0 HG2 LYS A 6 3.210 -6.725 0.459 1.00 0.11 H new ATOM 0 HG3 LYS A 6 3.067 -7.936 1.717 1.00 0.11 H new ATOM 0 HD2 LYS A 6 0.878 -7.191 1.630 1.00 51.51 H new ATOM 0 HD3 LYS A 6 1.507 -6.134 2.878 1.00 51.51 H new ATOM 0 HE2 LYS A 6 1.610 -4.271 1.451 1.00 21.22 H new ATOM 0 HE3 LYS A 6 1.693 -5.252 0.001 1.00 21.22 H new ATOM 0 HZ1 LYS A 6 -0.464 -4.206 0.228 1.00 74.11 H new ATOM 0 HZ2 LYS A 6 -0.624 -5.893 0.334 1.00 74.11 H new ATOM 0 HZ3 LYS A 6 -0.705 -4.943 1.739 1.00 74.11 H new ATOM 117 N LYS A 7 6.532 -4.150 2.865 1.00 3.21 N ATOM 118 CA LYS A 7 7.333 -3.393 3.820 1.00 32.24 C ATOM 119 C LYS A 7 7.856 -2.105 3.192 1.00 23.54 C ATOM 120 O LYS A 7 7.514 -1.773 2.058 1.00 42.35 O ATOM 121 CB LYS A 7 8.504 -4.242 4.321 1.00 51.31 C ATOM 122 CG LYS A 7 8.652 -4.243 5.833 1.00 41.35 C ATOM 123 CD LYS A 7 8.107 -5.522 6.445 1.00 2.15 C ATOM 124 CE LYS A 7 6.586 -5.538 6.443 1.00 43.54 C ATOM 125 NZ LYS A 7 6.043 -6.724 7.160 1.00 55.11 N ATOM 0 H LYS A 7 7.063 -4.819 2.307 1.00 3.21 H new ATOM 0 HA LYS A 7 6.695 -3.131 4.664 1.00 32.24 H new ATOM 0 HB2 LYS A 7 8.372 -5.268 3.977 1.00 51.31 H new ATOM 0 HB3 LYS A 7 9.427 -3.872 3.874 1.00 51.31 H new ATOM 0 HG2 LYS A 7 9.704 -4.132 6.097 1.00 41.35 H new ATOM 0 HG3 LYS A 7 8.126 -3.385 6.252 1.00 41.35 H new ATOM 0 HD2 LYS A 7 8.481 -6.381 5.888 1.00 2.15 H new ATOM 0 HD3 LYS A 7 8.471 -5.621 7.467 1.00 2.15 H new ATOM 0 HE2 LYS A 7 6.213 -4.628 6.912 1.00 43.54 H new ATOM 0 HE3 LYS A 7 6.224 -5.538 5.415 1.00 43.54 H new ATOM 0 HZ1 LYS A 7 5.004 -6.698 7.136 1.00 55.11 H new ATOM 0 HZ2 LYS A 7 6.378 -7.593 6.697 1.00 55.11 H new ATOM 0 HZ3 LYS A 7 6.367 -6.711 8.148 1.00 55.11 H new ATOM 139 N VAL A 8 8.689 -1.385 3.937 1.00 10.01 N ATOM 140 CA VAL A 8 9.262 -0.135 3.452 1.00 72.11 C ATOM 141 C VAL A 8 9.971 -0.337 2.117 1.00 12.15 C ATOM 142 O VAL A 8 10.747 -1.275 1.934 1.00 3.33 O ATOM 143 CB VAL A 8 10.259 0.456 4.466 1.00 13.41 C ATOM 144 CG1 VAL A 8 10.831 1.768 3.950 1.00 20.20 C ATOM 145 CG2 VAL A 8 9.589 0.653 5.818 1.00 24.40 C ATOM 0 H VAL A 8 8.982 -1.646 4.879 1.00 10.01 H new ATOM 0 HA VAL A 8 8.435 0.562 3.319 1.00 72.11 H new ATOM 0 HB VAL A 8 11.082 -0.247 4.592 1.00 13.41 H new ATOM 0 HG11 VAL A 8 11.533 2.171 4.680 1.00 20.20 H new ATOM 0 HG12 VAL A 8 11.348 1.593 3.007 1.00 20.20 H new ATOM 0 HG13 VAL A 8 10.022 2.481 3.793 1.00 20.20 H new ATOM 0 HG21 VAL A 8 10.308 1.071 6.523 1.00 24.40 H new ATOM 0 HG22 VAL A 8 8.746 1.336 5.710 1.00 24.40 H new ATOM 0 HG23 VAL A 8 9.232 -0.307 6.191 1.00 24.40 H new ATOM 155 N PRO A 9 9.700 0.564 1.161 1.00 35.42 N ATOM 156 CA PRO A 9 10.302 0.507 -0.174 1.00 23.41 C ATOM 157 C PRO A 9 11.792 0.833 -0.152 1.00 14.11 C ATOM 158 O PRO A 9 12.190 1.969 -0.409 1.00 64.42 O ATOM 159 CB PRO A 9 9.532 1.573 -0.957 1.00 4.35 C ATOM 160 CG PRO A 9 9.051 2.530 0.079 1.00 30.55 C ATOM 161 CD PRO A 9 8.784 1.707 1.310 1.00 51.32 C ATOM 0 HA PRO A 9 10.236 -0.490 -0.609 1.00 23.41 H new ATOM 0 HB2 PRO A 9 10.173 2.068 -1.687 1.00 4.35 H new ATOM 0 HB3 PRO A 9 8.700 1.135 -1.509 1.00 4.35 H new ATOM 0 HG2 PRO A 9 9.798 3.298 0.278 1.00 30.55 H new ATOM 0 HG3 PRO A 9 8.147 3.042 -0.252 1.00 30.55 H new ATOM 0 HD2 PRO A 9 8.988 2.269 2.221 1.00 51.32 H new ATOM 0 HD3 PRO A 9 7.744 1.385 1.360 1.00 51.32 H new ATOM 169 N GLN A 10 12.608 -0.169 0.156 1.00 20.33 N ATOM 170 CA GLN A 10 14.054 0.013 0.212 1.00 73.05 C ATOM 171 C GLN A 10 14.717 -0.508 -1.059 1.00 20.40 C ATOM 172 O GLN A 10 14.041 -0.840 -2.033 1.00 65.31 O ATOM 173 CB GLN A 10 14.633 -0.702 1.434 1.00 53.04 C ATOM 174 CG GLN A 10 15.638 0.135 2.208 1.00 30.23 C ATOM 175 CD GLN A 10 14.996 0.928 3.329 1.00 1.42 C ATOM 176 OE1 GLN A 10 13.786 0.854 3.544 1.00 20.44 O ATOM 177 NE2 GLN A 10 15.805 1.695 4.051 1.00 64.11 N ATOM 0 H GLN A 10 12.293 -1.115 0.371 1.00 20.33 H new ATOM 0 HA GLN A 10 14.258 1.081 0.295 1.00 73.05 H new ATOM 0 HB2 GLN A 10 13.818 -0.984 2.100 1.00 53.04 H new ATOM 0 HB3 GLN A 10 15.114 -1.625 1.111 1.00 53.04 H new ATOM 0 HG2 GLN A 10 16.406 -0.518 2.623 1.00 30.23 H new ATOM 0 HG3 GLN A 10 16.138 0.820 1.524 1.00 30.23 H new ATOM 0 HE21 GLN A 10 16.802 1.727 3.838 1.00 64.11 H new ATOM 0 HE22 GLN A 10 15.429 2.252 4.818 1.00 64.11 H new ATOM 186 N VAL A 11 16.044 -0.577 -1.042 1.00 64.41 N ATOM 187 CA VAL A 11 16.800 -1.059 -2.193 1.00 34.15 C ATOM 188 C VAL A 11 16.294 -2.422 -2.650 1.00 74.44 C ATOM 189 O VAL A 11 16.359 -2.755 -3.834 1.00 1.12 O ATOM 190 CB VAL A 11 18.303 -1.162 -1.874 1.00 30.32 C ATOM 191 CG1 VAL A 11 18.932 0.221 -1.811 1.00 51.32 C ATOM 192 CG2 VAL A 11 18.520 -1.915 -0.570 1.00 63.20 C ATOM 0 H VAL A 11 16.618 -0.305 -0.244 1.00 64.41 H new ATOM 0 HA VAL A 11 16.655 -0.334 -2.994 1.00 34.15 H new ATOM 0 HB VAL A 11 18.789 -1.719 -2.675 1.00 30.32 H new ATOM 0 HG11 VAL A 11 19.994 0.128 -1.585 1.00 51.32 H new ATOM 0 HG12 VAL A 11 18.808 0.721 -2.772 1.00 51.32 H new ATOM 0 HG13 VAL A 11 18.445 0.807 -1.032 1.00 51.32 H new ATOM 0 HG21 VAL A 11 19.588 -1.979 -0.360 1.00 63.20 H new ATOM 0 HG22 VAL A 11 18.021 -1.387 0.243 1.00 63.20 H new ATOM 0 HG23 VAL A 11 18.107 -2.920 -0.657 1.00 63.20 H new ATOM 202 N SER A 12 15.788 -3.208 -1.705 1.00 22.02 N ATOM 203 CA SER A 12 15.273 -4.538 -2.010 1.00 44.33 C ATOM 204 C SER A 12 13.753 -4.516 -2.137 1.00 42.45 C ATOM 205 O SER A 12 13.035 -4.429 -1.140 1.00 64.44 O ATOM 206 CB SER A 12 15.691 -5.531 -0.925 1.00 23.34 C ATOM 207 OG SER A 12 15.089 -6.797 -1.132 1.00 53.13 O ATOM 0 H SER A 12 15.724 -2.947 -0.721 1.00 22.02 H new ATOM 0 HA SER A 12 15.695 -4.854 -2.964 1.00 44.33 H new ATOM 0 HB2 SER A 12 16.776 -5.637 -0.923 1.00 23.34 H new ATOM 0 HB3 SER A 12 15.407 -5.145 0.054 1.00 23.34 H new ATOM 0 HG SER A 12 15.374 -7.414 -0.426 1.00 53.13 H new ATOM 213 N THR A 13 13.268 -4.594 -3.373 1.00 33.13 N ATOM 214 CA THR A 13 11.834 -4.582 -3.632 1.00 73.04 C ATOM 215 C THR A 13 11.513 -5.225 -4.977 1.00 30.22 C ATOM 216 O THR A 13 12.367 -5.341 -5.856 1.00 52.23 O ATOM 217 CB THR A 13 11.272 -3.148 -3.615 1.00 54.02 C ATOM 218 OG1 THR A 13 12.266 -2.226 -4.076 1.00 22.51 O ATOM 219 CG2 THR A 13 10.823 -2.759 -2.215 1.00 31.44 C ATOM 0 H THR A 13 13.847 -4.666 -4.209 1.00 33.13 H new ATOM 0 HA THR A 13 11.364 -5.158 -2.835 1.00 73.04 H new ATOM 0 HB THR A 13 10.409 -3.113 -4.279 1.00 54.02 H new ATOM 0 HG1 THR A 13 12.744 -1.849 -3.308 1.00 22.51 H new ATOM 0 HG21 THR A 13 10.430 -1.742 -2.228 1.00 31.44 H new ATOM 0 HG22 THR A 13 10.045 -3.444 -1.879 1.00 31.44 H new ATOM 0 HG23 THR A 13 11.672 -2.811 -1.533 1.00 31.44 H new ATOM 227 N PRO A 14 10.253 -5.654 -5.143 1.00 20.11 N ATOM 228 CA PRO A 14 9.790 -6.292 -6.379 1.00 65.10 C ATOM 229 C PRO A 14 9.714 -5.311 -7.544 1.00 62.31 C ATOM 230 O PRO A 14 9.238 -4.186 -7.392 1.00 54.13 O ATOM 231 CB PRO A 14 8.393 -6.800 -6.015 1.00 0.42 C ATOM 232 CG PRO A 14 7.943 -5.909 -4.908 1.00 62.42 C ATOM 233 CD PRO A 14 9.183 -5.549 -4.137 1.00 53.20 C ATOM 0 HA PRO A 14 10.470 -7.076 -6.712 1.00 65.10 H new ATOM 0 HB2 PRO A 14 7.717 -6.744 -6.868 1.00 0.42 H new ATOM 0 HB3 PRO A 14 8.421 -7.842 -5.698 1.00 0.42 H new ATOM 0 HG2 PRO A 14 7.454 -5.017 -5.299 1.00 62.42 H new ATOM 0 HG3 PRO A 14 7.219 -6.415 -4.269 1.00 62.42 H new ATOM 0 HD2 PRO A 14 9.120 -4.543 -3.721 1.00 53.20 H new ATOM 0 HD3 PRO A 14 9.349 -6.230 -3.302 1.00 53.20 H new