USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N TYR A 4 1.113 -1.598 -0.784 1.00 0.00 N ATOM 52 CA TYR A 4 1.489 -0.217 -1.036 1.00 0.00 C ATOM 53 C TYR A 4 1.172 0.667 0.173 1.00 0.00 C ATOM 54 O TYR A 4 0.143 0.490 0.821 1.00 0.00 O ATOM 55 CB TYR A 4 0.642 0.242 -2.224 1.00 0.00 C ATOM 56 CG TYR A 4 1.254 1.400 -3.014 1.00 0.00 C ATOM 57 CD1 TYR A 4 1.180 2.687 -2.521 1.00 0.00 C ATOM 58 CD2 TYR A 4 1.879 1.158 -4.220 1.00 0.00 C ATOM 59 CE1 TYR A 4 1.757 3.777 -3.264 1.00 0.00 C ATOM 60 CE2 TYR A 4 2.455 2.248 -4.964 1.00 0.00 C ATOM 61 CZ TYR A 4 2.366 3.504 -4.449 1.00 0.00 C ATOM 62 OH TYR A 4 2.909 4.534 -5.152 1.00 0.00 O ATOM 0 HA TYR A 4 2.559 -0.141 -1.232 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.490 -0.602 -2.896 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.341 0.542 -1.862 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.689 2.877 -1.578 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.936 0.151 -4.606 1.00 0.00 H new ATOM 0 HE1 TYR A 4 1.707 4.789 -2.889 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.947 2.072 -5.909 1.00 0.00 H new ATOM 0 HH TYR A 4 3.311 4.191 -5.977 1.00 0.00 H new ATOM 72 N LYS A 5 2.077 1.597 0.438 1.00 0.00 N ATOM 73 CA LYS A 5 1.906 2.509 1.557 1.00 0.00 C ATOM 74 C LYS A 5 2.880 3.680 1.408 1.00 0.00 C ATOM 75 O LYS A 5 3.984 3.647 1.948 1.00 0.00 O ATOM 76 CB LYS A 5 2.045 1.760 2.884 1.00 0.00 C ATOM 77 CG LYS A 5 1.302 2.489 4.006 1.00 0.00 C ATOM 78 CD LYS A 5 1.407 1.720 5.324 1.00 0.00 C ATOM 79 CE LYS A 5 2.754 1.975 6.002 1.00 0.00 C ATOM 80 NZ LYS A 5 2.684 3.186 6.852 1.00 0.00 N ATOM 0 H LYS A 5 2.931 1.739 -0.102 1.00 0.00 H new ATOM 0 HA LYS A 5 0.900 2.928 1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.650 0.749 2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.099 1.665 3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.716 3.490 4.131 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.253 2.610 3.734 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.598 2.021 5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.286 0.653 5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.032 1.113 6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.531 2.097 5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.606 3.346 7.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.440 4.009 6.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.957 3.055 7.584 1.00 0.00 H new ATOM 94 N ASP A 6 2.434 4.688 0.673 1.00 0.00 N ATOM 95 CA ASP A 6 3.251 5.868 0.445 1.00 0.00 C ATOM 96 C ASP A 6 2.352 7.031 0.020 1.00 0.00 C ATOM 97 O ASP A 6 1.189 6.829 -0.323 1.00 0.00 O ATOM 98 CB ASP A 6 4.270 5.626 -0.669 1.00 0.00 C ATOM 99 CG ASP A 6 5.577 6.408 -0.532 1.00 0.00 C ATOM 100 OD1 ASP A 6 5.600 7.563 -1.009 1.00 0.00 O ATOM 101 OD2 ASP A 6 6.525 5.834 0.047 1.00 0.00 O ATOM 0 H ASP A 6 1.517 4.712 0.227 1.00 0.00 H new ATOM 0 HA ASP A 6 3.778 6.097 1.371 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.503 4.562 -0.702 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.810 5.882 -1.623 1.00 0.00 H new ATOM 106 N GLY A 7 2.928 8.224 0.055 1.00 0.00 N ATOM 107 CA GLY A 7 2.194 9.420 -0.323 1.00 0.00 C ATOM 108 C GLY A 7 0.780 9.403 0.262 1.00 0.00 C ATOM 109 O GLY A 7 -0.201 9.456 -0.477 1.00 0.00 O ATOM 0 H GLY A 7 3.894 8.388 0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.726 10.304 0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.141 9.491 -1.409 1.00 0.00 H new ATOM 113 N GLU A 8 0.722 9.330 1.583 1.00 0.00 N ATOM 114 CA GLU A 8 -0.556 9.305 2.276 1.00 0.00 C ATOM 115 C GLU A 8 -1.552 8.421 1.521 1.00 0.00 C ATOM 116 O GLU A 8 -2.694 8.819 1.298 1.00 0.00 O ATOM 117 CB GLU A 8 -1.107 10.720 2.459 1.00 0.00 C ATOM 118 CG GLU A 8 -0.422 11.428 3.630 1.00 0.00 C ATOM 119 CD GLU A 8 0.433 12.597 3.139 1.00 0.00 C ATOM 120 OE1 GLU A 8 1.149 12.394 2.135 1.00 0.00 O ATOM 121 OE2 GLU A 8 0.351 13.668 3.779 1.00 0.00 O ATOM 0 H GLU A 8 1.539 9.287 2.193 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.402 8.879 3.268 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.957 11.294 1.544 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.182 10.676 2.635 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.174 11.792 4.330 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.203 10.719 4.173 1.00 0.00 H new ATOM 128 N ALA A 9 -1.082 7.240 1.149 1.00 0.00 N ATOM 129 CA ALA A 9 -1.917 6.297 0.424 1.00 0.00 C ATOM 130 C ALA A 9 -1.489 4.870 0.772 1.00 0.00 C ATOM 131 O ALA A 9 -0.449 4.665 1.395 1.00 0.00 O ATOM 132 CB ALA A 9 -1.826 6.583 -1.076 1.00 0.00 C ATOM 0 H ALA A 9 -0.134 6.914 1.336 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.962 6.408 0.715 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.452 5.876 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.169 7.598 -1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.792 6.479 -1.404 1.00 0.00 H new ATOM 138 N LEU A 10 -2.313 3.921 0.355 1.00 0.00 N ATOM 139 CA LEU A 10 -2.034 2.519 0.617 1.00 0.00 C ATOM 140 C LEU A 10 -2.779 1.656 -0.404 1.00 0.00 C ATOM 141 O LEU A 10 -3.676 2.140 -1.094 1.00 0.00 O ATOM 142 CB LEU A 10 -2.357 2.170 2.070 1.00 0.00 C ATOM 143 CG LEU A 10 -3.825 1.868 2.377 1.00 0.00 C ATOM 144 CD1 LEU A 10 -4.730 3.005 1.899 1.00 0.00 C ATOM 145 CD2 LEU A 10 -4.242 0.518 1.791 1.00 0.00 C ATOM 0 H LEU A 10 -3.174 4.095 -0.163 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.971 2.313 0.494 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.761 1.303 2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.037 2.999 2.702 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.940 1.798 3.459 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.768 2.765 2.129 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.450 3.929 2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.617 3.132 0.822 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.290 0.328 2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.108 0.534 0.709 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.626 -0.271 2.222 1.00 0.00 H new ATOM 157 N LYS A 11 -2.382 0.395 -0.468 1.00 0.00 N ATOM 158 CA LYS A 11 -3.000 -0.541 -1.392 1.00 0.00 C ATOM 159 C LYS A 11 -2.369 -1.923 -1.212 1.00 0.00 C ATOM 160 O LYS A 11 -1.322 -2.052 -0.581 1.00 0.00 O ATOM 161 CB LYS A 11 -2.921 -0.008 -2.824 1.00 0.00 C ATOM 162 CG LYS A 11 -3.466 -1.034 -3.821 1.00 0.00 C ATOM 163 CD LYS A 11 -3.579 -0.431 -5.222 1.00 0.00 C ATOM 164 CE LYS A 11 -3.089 -1.417 -6.284 1.00 0.00 C ATOM 165 NZ LYS A 11 -4.148 -2.398 -6.609 1.00 0.00 N ATOM 0 H LYS A 11 -1.638 -0.002 0.106 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.063 -0.647 -1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.489 0.919 -2.903 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.886 0.230 -3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.810 -1.904 -3.848 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.445 -1.382 -3.491 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.616 -0.160 -5.423 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.994 0.487 -5.275 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.798 -0.876 -7.184 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.201 -1.937 -5.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.799 -3.060 -7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.407 -2.927 -5.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.984 -1.898 -6.973 1.00 0.00 H new ATOM 179 N TYR A 12 -3.033 -2.919 -1.780 1.00 0.00 N ATOM 180 CA TYR A 12 -2.550 -4.286 -1.690 1.00 0.00 C ATOM 181 C TYR A 12 -2.433 -4.732 -0.231 1.00 0.00 C ATOM 182 O TYR A 12 -2.588 -3.925 0.683 1.00 0.00 O ATOM 183 CB TYR A 12 -1.156 -4.283 -2.322 1.00 0.00 C ATOM 184 CG TYR A 12 -1.072 -5.045 -3.647 1.00 0.00 C ATOM 185 CD1 TYR A 12 -1.803 -6.203 -3.824 1.00 0.00 C ATOM 186 CD2 TYR A 12 -0.266 -4.576 -4.663 1.00 0.00 C ATOM 187 CE1 TYR A 12 -1.723 -6.920 -5.070 1.00 0.00 C ATOM 188 CE2 TYR A 12 -0.186 -5.294 -5.909 1.00 0.00 C ATOM 189 CZ TYR A 12 -0.920 -6.431 -6.051 1.00 0.00 C ATOM 190 OH TYR A 12 -0.844 -7.108 -7.228 1.00 0.00 O ATOM 0 H TYR A 12 -3.901 -2.806 -2.304 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.236 -4.969 -2.191 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.845 -3.251 -2.488 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.448 -4.720 -1.618 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.434 -6.571 -3.028 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.305 -3.670 -4.524 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.289 -7.827 -5.222 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.442 -4.938 -6.712 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.233 -6.641 -7.835 1.00 0.00 H new