USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 5 LYS NZ :NH3+ 180:sc= -0.0226 (180deg=-0.0226) USER MOD Single : A 7 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.662) USER MOD Single : A 8 SER OG : rot 68:sc= 0.968 USER MOD Single : A 11 SER OG : rot -65:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -12.149 1.999 -1.264 1.00 0.00 N ATOM 11 CA LEU A 2 -11.451 0.805 -0.795 1.00 0.00 C ATOM 12 C LEU A 2 -9.981 0.846 -1.202 1.00 0.00 C ATOM 13 O LEU A 2 -9.132 1.304 -0.440 1.00 0.00 O ATOM 14 CB LEU A 2 -12.114 -0.469 -1.355 1.00 0.00 C ATOM 15 CG LEU A 2 -13.021 -0.133 -2.548 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.189 0.423 -3.708 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.727 -1.408 -3.014 1.00 0.00 C ATOM 0 HA LEU A 2 -11.514 0.784 0.293 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.346 -1.178 -1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.699 -0.954 -0.573 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.751 0.615 -2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.845 0.657 -4.547 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.675 1.329 -3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.454 -0.320 -4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.373 -1.177 -3.861 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.984 -2.146 -3.315 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.328 -1.810 -2.198 1.00 0.00 H new ATOM 29 N PHE A 3 -9.690 0.356 -2.405 1.00 0.00 N ATOM 30 CA PHE A 3 -8.323 0.329 -2.913 1.00 0.00 C ATOM 31 C PHE A 3 -7.508 1.489 -2.358 1.00 0.00 C ATOM 32 O PHE A 3 -6.343 1.324 -2.003 1.00 0.00 O ATOM 33 CB PHE A 3 -8.328 0.389 -4.443 1.00 0.00 C ATOM 34 CG PHE A 3 -8.613 -0.984 -5.009 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.743 -2.050 -4.740 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.745 -1.192 -5.805 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.006 -3.319 -5.265 1.00 0.00 C ATOM 38 CE2 PHE A 3 -10.008 -2.462 -6.332 1.00 0.00 C ATOM 39 CZ PHE A 3 -9.138 -3.526 -6.062 1.00 0.00 C ATOM 0 H PHE A 3 -10.384 -0.028 -3.046 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.862 -0.603 -2.587 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.082 1.097 -4.786 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.365 0.749 -4.805 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.869 -1.891 -4.126 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.416 -0.372 -6.013 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -7.336 -4.140 -5.056 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.882 -2.621 -6.947 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.340 -4.506 -6.469 1.00 0.00 H new ATOM 49 N ASP A 4 -8.126 2.660 -2.277 1.00 0.00 N ATOM 50 CA ASP A 4 -7.432 3.829 -1.752 1.00 0.00 C ATOM 51 C ASP A 4 -6.645 3.447 -0.503 1.00 0.00 C ATOM 52 O ASP A 4 -5.654 4.090 -0.156 1.00 0.00 O ATOM 53 CB ASP A 4 -8.439 4.933 -1.419 1.00 0.00 C ATOM 54 CG ASP A 4 -7.730 6.282 -1.340 1.00 0.00 C ATOM 55 OD1 ASP A 4 -6.983 6.591 -2.254 1.00 0.00 O ATOM 56 OD2 ASP A 4 -7.946 6.986 -0.368 1.00 0.00 O ATOM 0 H ASP A 4 -9.091 2.825 -2.563 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.741 4.200 -2.509 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.218 4.967 -2.180 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.929 4.715 -0.470 1.00 0.00 H new ATOM 61 N LYS A 5 -7.091 2.383 0.158 1.00 0.00 N ATOM 62 CA LYS A 5 -6.423 1.899 1.361 1.00 0.00 C ATOM 63 C LYS A 5 -5.317 0.922 0.974 1.00 0.00 C ATOM 64 O LYS A 5 -4.248 0.901 1.583 1.00 0.00 O ATOM 65 CB LYS A 5 -7.447 1.209 2.280 1.00 0.00 C ATOM 66 CG LYS A 5 -7.198 1.597 3.744 1.00 0.00 C ATOM 67 CD LYS A 5 -5.913 0.935 4.244 1.00 0.00 C ATOM 68 CE LYS A 5 -5.757 1.193 5.744 1.00 0.00 C ATOM 69 NZ LYS A 5 -4.544 0.490 6.249 1.00 0.00 N ATOM 0 H LYS A 5 -7.910 1.841 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.981 2.740 1.896 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.458 1.495 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.376 0.127 2.167 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.119 2.680 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.042 1.287 4.361 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.944 -0.137 4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.053 1.332 3.704 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.674 2.263 5.932 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.641 0.843 6.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.440 0.667 7.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.641 -0.532 6.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.704 0.844 5.749 1.00 0.00 H new ATOM 83 N LEU A 6 -5.581 0.128 -0.059 1.00 0.00 N ATOM 84 CA LEU A 6 -4.600 -0.836 -0.540 1.00 0.00 C ATOM 85 C LEU A 6 -3.602 -0.139 -1.454 1.00 0.00 C ATOM 86 O LEU A 6 -2.424 -0.495 -1.497 1.00 0.00 O ATOM 87 CB LEU A 6 -5.288 -1.962 -1.321 1.00 0.00 C ATOM 88 CG LEU A 6 -6.212 -2.774 -0.400 1.00 0.00 C ATOM 89 CD1 LEU A 6 -7.621 -2.167 -0.400 1.00 0.00 C ATOM 90 CD2 LEU A 6 -6.292 -4.218 -0.909 1.00 0.00 C ATOM 0 H LEU A 6 -6.460 0.133 -0.576 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.085 -1.261 0.321 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.865 -1.541 -2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.537 -2.618 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.810 -2.755 0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.268 -2.750 0.256 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.574 -1.138 -0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.023 -2.181 -1.413 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.947 -4.797 -0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.691 -4.225 -1.924 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.296 -4.660 -0.908 1.00 0.00 H new ATOM 102 N LYS A 7 -4.088 0.860 -2.185 1.00 0.00 N ATOM 103 CA LYS A 7 -3.242 1.609 -3.101 1.00 0.00 C ATOM 104 C LYS A 7 -2.360 2.584 -2.325 1.00 0.00 C ATOM 105 O LYS A 7 -1.312 3.011 -2.811 1.00 0.00 O ATOM 106 CB LYS A 7 -4.116 2.375 -4.109 1.00 0.00 C ATOM 107 CG LYS A 7 -3.851 1.864 -5.532 1.00 0.00 C ATOM 108 CD LYS A 7 -4.426 0.449 -5.696 1.00 0.00 C ATOM 109 CE LYS A 7 -3.577 -0.336 -6.697 1.00 0.00 C ATOM 110 NZ LYS A 7 -3.340 0.497 -7.909 1.00 0.00 N ATOM 0 H LYS A 7 -5.060 1.167 -2.159 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.601 0.913 -3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.169 2.248 -3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.901 3.442 -4.051 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.305 2.537 -6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.779 1.856 -5.731 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.439 -0.063 -4.734 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.458 0.503 -6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.626 -0.615 -6.243 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.083 -1.261 -6.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.139 -0.121 -8.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.186 1.068 -8.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.529 1.127 -7.744 1.00 0.00 H new ATOM 124 N SER A 8 -2.792 2.932 -1.115 1.00 0.00 N ATOM 125 CA SER A 8 -2.033 3.857 -0.282 1.00 0.00 C ATOM 126 C SER A 8 -0.899 3.127 0.431 1.00 0.00 C ATOM 127 O SER A 8 0.155 3.706 0.695 1.00 0.00 O ATOM 128 CB SER A 8 -2.955 4.508 0.749 1.00 0.00 C ATOM 129 OG SER A 8 -3.731 5.516 0.113 1.00 0.00 O ATOM 0 H SER A 8 -3.656 2.590 -0.694 1.00 0.00 H new ATOM 0 HA SER A 8 -1.606 4.629 -0.923 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.608 3.758 1.196 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.367 4.941 1.558 1.00 0.00 H new ATOM 0 HG SER A 8 -4.360 5.099 -0.512 1.00 0.00 H new ATOM 135 N LEU A 9 -1.119 1.853 0.734 1.00 0.00 N ATOM 136 CA LEU A 9 -0.102 1.057 1.412 1.00 0.00 C ATOM 137 C LEU A 9 1.023 0.707 0.446 1.00 0.00 C ATOM 138 O LEU A 9 2.200 0.904 0.747 1.00 0.00 O ATOM 139 CB LEU A 9 -0.723 -0.231 1.966 1.00 0.00 C ATOM 140 CG LEU A 9 -1.495 0.076 3.256 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.546 -1.011 3.494 1.00 0.00 C ATOM 142 CD2 LEU A 9 -0.530 0.109 4.448 1.00 0.00 C ATOM 0 H LEU A 9 -1.983 1.353 0.524 1.00 0.00 H new ATOM 0 HA LEU A 9 0.305 1.643 2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.393 -0.670 1.226 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.057 -0.965 2.165 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.981 1.046 3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.094 -0.793 4.410 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.240 -1.037 2.654 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.054 -1.979 3.588 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.086 0.328 5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.039 -0.859 4.545 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.221 0.882 4.287 1.00 0.00 H new ATOM 154 N VAL A 10 0.649 0.191 -0.718 1.00 0.00 N ATOM 155 CA VAL A 10 1.632 -0.181 -1.728 1.00 0.00 C ATOM 156 C VAL A 10 2.373 1.053 -2.227 1.00 0.00 C ATOM 157 O VAL A 10 3.495 0.959 -2.723 1.00 0.00 O ATOM 158 CB VAL A 10 0.938 -0.879 -2.900 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.109 0.138 -3.687 1.00 0.00 C ATOM 160 CG2 VAL A 10 1.994 -1.499 -3.821 1.00 0.00 C ATOM 0 H VAL A 10 -0.321 0.021 -0.985 1.00 0.00 H new ATOM 0 HA VAL A 10 2.352 -0.865 -1.278 1.00 0.00 H new ATOM 0 HB VAL A 10 0.282 -1.661 -2.518 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.384 -0.362 -4.521 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.643 0.579 -3.032 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.762 0.922 -4.069 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.501 -1.997 -4.656 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.650 -0.716 -4.201 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.583 -2.226 -3.262 1.00 0.00 H new ATOM 170 N SER A 11 1.736 2.209 -2.090 1.00 0.00 N ATOM 171 CA SER A 11 2.343 3.460 -2.529 1.00 0.00 C ATOM 172 C SER A 11 3.453 3.882 -1.572 1.00 0.00 C ATOM 173 O SER A 11 3.643 5.071 -1.314 1.00 0.00 O ATOM 174 CB SER A 11 1.283 4.558 -2.601 1.00 0.00 C ATOM 175 OG SER A 11 1.920 5.811 -2.815 1.00 0.00 O ATOM 0 H SER A 11 0.806 2.307 -1.682 1.00 0.00 H new ATOM 0 HA SER A 11 2.772 3.306 -3.519 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.582 4.350 -3.409 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.706 4.583 -1.677 1.00 0.00 H new ATOM 0 HG SER A 11 2.474 6.033 -2.038 1.00 0.00 H new