USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 100 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 GLY N :NH3+ -128:sc= 0 (180deg=-2.18!) USER MOD Single : A 5 LYS NZ :NH3+ -161:sc= -0.0404 (180deg=-0.791) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.141 9.748 -0.335 1.00 0.00 N ATOM 2 CA GLY A 1 10.287 10.201 0.503 1.00 0.00 C ATOM 3 C GLY A 1 10.563 9.170 1.591 1.00 0.00 C ATOM 4 O GLY A 1 11.503 8.382 1.489 1.00 0.00 O ATOM 0 H1 GLY A 1 9.413 9.774 -1.338 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.882 8.776 -0.072 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.328 10.377 -0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.173 10.336 -0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.062 11.168 0.953 1.00 0.00 H new ATOM 10 N LEU A 2 9.738 9.182 2.633 1.00 0.00 N ATOM 11 CA LEU A 2 9.903 8.243 3.737 1.00 0.00 C ATOM 12 C LEU A 2 9.332 6.880 3.369 1.00 0.00 C ATOM 13 O LEU A 2 10.010 5.858 3.478 1.00 0.00 O ATOM 14 CB LEU A 2 9.194 8.774 4.986 1.00 0.00 C ATOM 15 CG LEU A 2 9.741 8.069 6.236 1.00 0.00 C ATOM 16 CD1 LEU A 2 10.990 8.798 6.741 1.00 0.00 C ATOM 17 CD2 LEU A 2 8.675 8.077 7.335 1.00 0.00 C ATOM 0 H LEU A 2 8.954 9.826 2.736 1.00 0.00 H new ATOM 0 HA LEU A 2 10.968 8.136 3.942 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.344 9.850 5.070 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.120 8.607 4.904 1.00 0.00 H new ATOM 0 HG LEU A 2 10.000 7.041 5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.373 8.293 7.628 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.753 8.794 5.963 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.734 9.827 6.992 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.063 7.577 8.222 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.416 9.106 7.583 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.786 7.554 6.983 1.00 0.00 H new ATOM 29 N PHE A 3 8.079 6.875 2.936 1.00 0.00 N ATOM 30 CA PHE A 3 7.416 5.634 2.554 1.00 0.00 C ATOM 31 C PHE A 3 8.090 5.024 1.328 1.00 0.00 C ATOM 32 O PHE A 3 7.886 3.853 1.012 1.00 0.00 O ATOM 33 CB PHE A 3 5.934 5.901 2.259 1.00 0.00 C ATOM 34 CG PHE A 3 5.104 4.717 2.703 1.00 0.00 C ATOM 35 CD1 PHE A 3 4.836 4.523 4.063 1.00 0.00 C ATOM 36 CD2 PHE A 3 4.604 3.816 1.756 1.00 0.00 C ATOM 37 CE1 PHE A 3 4.067 3.429 4.476 1.00 0.00 C ATOM 38 CE2 PHE A 3 3.835 2.722 2.169 1.00 0.00 C ATOM 39 CZ PHE A 3 3.566 2.528 3.529 1.00 0.00 C ATOM 0 H PHE A 3 7.503 7.711 2.840 1.00 0.00 H new ATOM 0 HA PHE A 3 7.494 4.929 3.381 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.607 6.802 2.778 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.792 6.078 1.193 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.223 5.218 4.794 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.812 3.965 0.707 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.860 3.280 5.525 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.449 2.027 1.438 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.972 1.684 3.847 1.00 0.00 H new ATOM 49 N ASP A 4 8.893 5.829 0.641 1.00 0.00 N ATOM 50 CA ASP A 4 9.594 5.362 -0.548 1.00 0.00 C ATOM 51 C ASP A 4 10.865 4.613 -0.157 1.00 0.00 C ATOM 52 O ASP A 4 11.409 3.840 -0.945 1.00 0.00 O ATOM 53 CB ASP A 4 9.951 6.554 -1.436 1.00 0.00 C ATOM 54 CG ASP A 4 8.716 7.030 -2.196 1.00 0.00 C ATOM 55 OD1 ASP A 4 7.625 6.638 -1.818 1.00 0.00 O ATOM 56 OD2 ASP A 4 8.881 7.780 -3.144 1.00 0.00 O ATOM 0 H ASP A 4 9.074 6.803 0.886 1.00 0.00 H new ATOM 0 HA ASP A 4 8.941 4.682 -1.096 1.00 0.00 H new ATOM 0 HB2 ASP A 4 10.348 7.366 -0.826 1.00 0.00 H new ATOM 0 HB3 ASP A 4 10.734 6.272 -2.140 1.00 0.00 H new ATOM 61 N LYS A 5 11.335 4.852 1.063 1.00 0.00 N ATOM 62 CA LYS A 5 12.545 4.198 1.548 1.00 0.00 C ATOM 63 C LYS A 5 12.260 2.751 1.937 1.00 0.00 C ATOM 64 O LYS A 5 13.079 1.862 1.700 1.00 0.00 O ATOM 65 CB LYS A 5 13.097 4.956 2.758 1.00 0.00 C ATOM 66 CG LYS A 5 14.557 4.561 2.991 1.00 0.00 C ATOM 67 CD LYS A 5 15.124 5.364 4.164 1.00 0.00 C ATOM 68 CE LYS A 5 16.653 5.315 4.130 1.00 0.00 C ATOM 69 NZ LYS A 5 17.096 3.959 3.701 1.00 0.00 N ATOM 0 H LYS A 5 10.900 5.489 1.730 1.00 0.00 H new ATOM 0 HA LYS A 5 13.283 4.204 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 5 13.023 6.031 2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.503 4.729 3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.627 3.494 3.200 1.00 0.00 H new ATOM 0 HG3 LYS A 5 15.143 4.748 2.091 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.782 6.398 4.109 1.00 0.00 H new ATOM 0 HD3 LYS A 5 14.758 4.957 5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 5 17.037 6.069 3.443 1.00 0.00 H new ATOM 0 HE3 LYS A 5 17.057 5.547 5.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.088 3.814 3.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 16.500 3.239 4.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 17.010 3.876 2.668 1.00 0.00 H new ATOM 83 N LEU A 6 11.096 2.521 2.535 1.00 0.00 N ATOM 84 CA LEU A 6 10.718 1.175 2.952 1.00 0.00 C ATOM 85 C LEU A 6 10.312 0.335 1.743 1.00 0.00 C ATOM 86 O LEU A 6 10.404 -0.892 1.770 1.00 0.00 O ATOM 87 CB LEU A 6 9.566 1.242 3.967 1.00 0.00 C ATOM 88 CG LEU A 6 8.220 1.404 3.240 1.00 0.00 C ATOM 89 CD1 LEU A 6 7.706 0.038 2.746 1.00 0.00 C ATOM 90 CD2 LEU A 6 7.195 2.017 4.202 1.00 0.00 C ATOM 0 H LEU A 6 10.404 3.241 2.741 1.00 0.00 H new ATOM 0 HA LEU A 6 11.578 0.702 3.426 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.553 0.336 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.721 2.078 4.649 1.00 0.00 H new ATOM 0 HG LEU A 6 8.360 2.058 2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.753 0.171 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.431 -0.396 2.057 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.570 -0.629 3.597 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.240 2.133 3.690 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.068 1.362 5.064 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.548 2.992 4.537 1.00 0.00 H new ATOM 102 N LYS A 7 9.868 1.005 0.685 1.00 0.00 N ATOM 103 CA LYS A 7 9.456 0.313 -0.529 1.00 0.00 C ATOM 104 C LYS A 7 10.679 -0.163 -1.308 1.00 0.00 C ATOM 105 O LYS A 7 10.620 -1.159 -2.029 1.00 0.00 O ATOM 106 CB LYS A 7 8.622 1.252 -1.405 1.00 0.00 C ATOM 107 CG LYS A 7 7.185 1.311 -0.877 1.00 0.00 C ATOM 108 CD LYS A 7 6.337 2.204 -1.790 1.00 0.00 C ATOM 109 CE LYS A 7 4.858 1.845 -1.629 1.00 0.00 C ATOM 110 NZ LYS A 7 4.033 2.740 -2.489 1.00 0.00 N ATOM 0 H LYS A 7 9.785 2.021 0.644 1.00 0.00 H new ATOM 0 HA LYS A 7 8.855 -0.553 -0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.061 2.250 -1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.626 0.902 -2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.760 0.308 -0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.177 1.702 0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.496 3.253 -1.540 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.642 2.074 -2.828 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.693 0.804 -1.906 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.559 1.948 -0.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.028 2.496 -2.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.182 3.729 -2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.312 2.620 -3.484 1.00 0.00 H new ATOM 124 N SER A 8 11.785 0.558 -1.155 1.00 0.00 N ATOM 125 CA SER A 8 13.019 0.205 -1.847 1.00 0.00 C ATOM 126 C SER A 8 13.563 -1.122 -1.327 1.00 0.00 C ATOM 127 O SER A 8 14.179 -1.885 -2.071 1.00 0.00 O ATOM 128 CB SER A 8 14.064 1.302 -1.644 1.00 0.00 C ATOM 129 OG SER A 8 15.321 0.851 -2.131 1.00 0.00 O ATOM 0 H SER A 8 11.852 1.385 -0.562 1.00 0.00 H new ATOM 0 HA SER A 8 12.802 0.104 -2.910 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.762 2.209 -2.168 1.00 0.00 H new ATOM 0 HB3 SER A 8 14.141 1.556 -0.587 1.00 0.00 H new ATOM 0 HG SER A 8 15.992 1.553 -2.003 1.00 0.00 H new ATOM 135 N LEU A 9 13.331 -1.389 -0.046 1.00 0.00 N ATOM 136 CA LEU A 9 13.803 -2.628 0.562 1.00 0.00 C ATOM 137 C LEU A 9 13.072 -3.823 -0.040 1.00 0.00 C ATOM 138 O LEU A 9 13.657 -4.889 -0.232 1.00 0.00 O ATOM 139 CB LEU A 9 13.572 -2.586 2.076 1.00 0.00 C ATOM 140 CG LEU A 9 14.076 -3.882 2.722 1.00 0.00 C ATOM 141 CD1 LEU A 9 15.585 -4.028 2.491 1.00 0.00 C ATOM 142 CD2 LEU A 9 13.793 -3.836 4.226 1.00 0.00 C ATOM 0 H LEU A 9 12.824 -0.770 0.587 1.00 0.00 H new ATOM 0 HA LEU A 9 14.870 -2.732 0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.091 -1.730 2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.511 -2.455 2.286 1.00 0.00 H new ATOM 0 HG LEU A 9 13.563 -4.733 2.274 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.936 -4.951 2.953 1.00 0.00 H new ATOM 0 HD12 LEU A 9 15.788 -4.058 1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.105 -3.179 2.935 1.00 0.00 H new ATOM 0 HD21 LEU A 9 14.149 -4.755 4.692 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.308 -2.983 4.667 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.720 -3.738 4.392 1.00 0.00 H new ATOM 154 N VAL A 10 11.791 -3.636 -0.335 1.00 0.00 N ATOM 155 CA VAL A 10 10.987 -4.703 -0.917 1.00 0.00 C ATOM 156 C VAL A 10 11.397 -4.951 -2.365 1.00 0.00 C ATOM 157 O VAL A 10 11.126 -6.014 -2.925 1.00 0.00 O ATOM 158 CB VAL A 10 9.504 -4.330 -0.861 1.00 0.00 C ATOM 159 CG1 VAL A 10 8.662 -5.510 -1.350 1.00 0.00 C ATOM 160 CG2 VAL A 10 9.120 -3.993 0.582 1.00 0.00 C ATOM 0 H VAL A 10 11.289 -2.761 -0.182 1.00 0.00 H new ATOM 0 HA VAL A 10 11.153 -5.614 -0.342 1.00 0.00 H new ATOM 0 HB VAL A 10 9.321 -3.465 -1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.606 -5.244 -1.310 1.00 0.00 H new ATOM 0 HG12 VAL A 10 8.937 -5.752 -2.377 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.843 -6.375 -0.712 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.064 -3.727 0.625 1.00 0.00 H new ATOM 0 HG22 VAL A 10 9.302 -4.859 1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.720 -3.153 0.932 1.00 0.00 H new ATOM 170 N SER A 11 12.054 -3.964 -2.965 1.00 0.00 N ATOM 171 CA SER A 11 12.500 -4.086 -4.348 1.00 0.00 C ATOM 172 C SER A 11 13.763 -4.937 -4.429 1.00 0.00 C ATOM 173 O SER A 11 14.067 -5.516 -5.472 1.00 0.00 O ATOM 174 CB SER A 11 12.778 -2.700 -4.931 1.00 0.00 C ATOM 175 OG SER A 11 13.155 -2.832 -6.296 1.00 0.00 O ATOM 0 H SER A 11 12.288 -3.077 -2.519 1.00 0.00 H new ATOM 0 HA SER A 11 11.711 -4.570 -4.924 1.00 0.00 H new ATOM 0 HB2 SER A 11 11.891 -2.072 -4.846 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.572 -2.209 -4.368 1.00 0.00 H new ATOM 0 HG SER A 11 13.333 -1.945 -6.674 1.00 0.00 H new ATOM 181 N ASP A 12 14.494 -5.007 -3.321 1.00 0.00 N ATOM 182 CA ASP A 12 15.723 -5.791 -3.277 1.00 0.00 C ATOM 183 C ASP A 12 15.436 -7.256 -3.592 1.00 0.00 C ATOM 184 O ASP A 12 16.272 -7.951 -4.168 1.00 0.00 O ATOM 185 CB ASP A 12 16.363 -5.681 -1.892 1.00 0.00 C ATOM 186 CG ASP A 12 16.864 -4.259 -1.661 1.00 0.00 C ATOM 187 OD1 ASP A 12 16.141 -3.335 -1.998 1.00 0.00 O ATOM 188 OD2 ASP A 12 17.962 -4.114 -1.151 1.00 0.00 O ATOM 0 H ASP A 12 14.259 -4.534 -2.448 1.00 0.00 H new ATOM 0 HA ASP A 12 16.410 -5.398 -4.027 1.00 0.00 H new ATOM 0 HB2 ASP A 12 15.637 -5.949 -1.124 1.00 0.00 H new ATOM 0 HB3 ASP A 12 17.191 -6.385 -1.808 1.00 0.00 H new