USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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+ 129:sc= 0.107 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0.486 X(o=0.49,f=-0.0079) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.881 -5.371 1.990 1.00 0.00 N ATOM 2 CA GLY A 1 -27.434 -5.608 3.382 1.00 0.00 C ATOM 3 C GLY A 1 -26.283 -4.720 3.716 1.00 0.00 C ATOM 4 O GLY A 1 -25.553 -4.313 2.833 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.941 -6.278 1.485 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.817 -4.917 1.998 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.200 -4.751 1.508 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.257 -5.422 4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.144 -6.652 3.505 1.00 0.00 H new ATOM 10 N GLU A 2 -26.132 -4.429 4.986 1.00 0.00 N ATOM 11 CA GLU A 2 -25.009 -3.547 5.445 1.00 0.00 C ATOM 12 C GLU A 2 -23.686 -4.218 5.046 1.00 0.00 C ATOM 13 O GLU A 2 -22.868 -3.624 4.373 1.00 0.00 O ATOM 14 CB GLU A 2 -25.100 -3.378 6.986 1.00 0.00 C ATOM 15 CG GLU A 2 -24.338 -2.114 7.466 1.00 0.00 C ATOM 16 CD GLU A 2 -22.887 -2.101 6.957 1.00 0.00 C ATOM 17 OE1 GLU A 2 -22.123 -2.841 7.547 1.00 0.00 O ATOM 18 OE2 GLU A 2 -22.623 -1.365 6.018 1.00 0.00 O ATOM 0 H GLU A 2 -26.742 -4.767 5.730 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.067 -2.560 4.986 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -26.146 -3.309 7.284 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -24.687 -4.260 7.475 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -24.855 -1.221 7.115 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -24.342 -2.077 8.555 1.00 0.00 H new ATOM 59 N TYR A 5 -23.035 -4.161 1.534 1.00 0.00 N ATOM 60 CA TYR A 5 -22.600 -2.810 1.076 1.00 0.00 C ATOM 61 C TYR A 5 -21.108 -2.641 1.361 1.00 0.00 C ATOM 62 O TYR A 5 -20.408 -2.013 0.594 1.00 0.00 O ATOM 63 CB TYR A 5 -23.397 -1.729 1.830 1.00 0.00 C ATOM 64 CG TYR A 5 -23.213 -0.387 1.102 1.00 0.00 C ATOM 65 CD1 TYR A 5 -22.162 0.453 1.427 1.00 0.00 C ATOM 66 CD2 TYR A 5 -24.095 0.000 0.111 1.00 0.00 C ATOM 67 CE1 TYR A 5 -21.998 1.654 0.770 1.00 0.00 C ATOM 68 CE2 TYR A 5 -23.928 1.202 -0.545 1.00 0.00 C ATOM 69 CZ TYR A 5 -22.879 2.037 -0.221 1.00 0.00 C ATOM 70 OH TYR A 5 -22.717 3.238 -0.879 1.00 0.00 O ATOM 0 HA TYR A 5 -22.782 -2.708 0.006 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.453 -1.996 1.870 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.049 -1.652 2.860 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -21.465 0.166 2.201 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -24.921 -0.644 -0.152 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -21.174 2.300 1.033 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -24.624 1.492 -1.318 1.00 0.00 H new ATOM 0 HH TYR A 5 -23.427 3.344 -1.546 1.00 0.00 H new ATOM 80 N GLN A 6 -20.684 -3.216 2.460 1.00 0.00 N ATOM 81 CA GLN A 6 -19.252 -3.150 2.892 1.00 0.00 C ATOM 82 C GLN A 6 -18.356 -3.731 1.788 1.00 0.00 C ATOM 83 O GLN A 6 -17.298 -3.207 1.501 1.00 0.00 O ATOM 84 CB GLN A 6 -19.103 -3.962 4.204 1.00 0.00 C ATOM 85 CG GLN A 6 -18.610 -3.061 5.350 1.00 0.00 C ATOM 86 CD GLN A 6 -18.585 -3.879 6.650 1.00 0.00 C ATOM 87 OE1 GLN A 6 -17.546 -4.250 7.156 1.00 0.00 O ATOM 88 NE2 GLN A 6 -19.717 -4.180 7.221 1.00 0.00 N ATOM 0 H GLN A 6 -21.287 -3.742 3.092 1.00 0.00 H new ATOM 0 HA GLN A 6 -18.950 -2.118 3.068 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -20.061 -4.408 4.472 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -18.401 -4.782 4.052 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.614 -2.678 5.127 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -19.267 -2.198 5.460 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -20.596 -3.873 6.804 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -19.724 -4.722 8.085 1.00 0.00 H new ATOM 97 N LYS A 7 -18.832 -4.803 1.207 1.00 0.00 N ATOM 98 CA LYS A 7 -18.084 -5.490 0.111 1.00 0.00 C ATOM 99 C LYS A 7 -18.030 -4.559 -1.111 1.00 0.00 C ATOM 100 O LYS A 7 -16.986 -4.342 -1.695 1.00 0.00 O ATOM 101 CB LYS A 7 -18.821 -6.805 -0.244 1.00 0.00 C ATOM 102 CG LYS A 7 -18.295 -7.976 0.625 1.00 0.00 C ATOM 103 CD LYS A 7 -19.373 -9.088 0.743 1.00 0.00 C ATOM 104 CE LYS A 7 -19.620 -9.754 -0.628 1.00 0.00 C ATOM 105 NZ LYS A 7 -20.507 -10.942 -0.463 1.00 0.00 N ATOM 0 H LYS A 7 -19.722 -5.238 1.450 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.067 -5.724 0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -19.893 -6.681 -0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -18.678 -7.035 -1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -17.387 -8.386 0.183 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -18.030 -7.611 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -19.051 -9.838 1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -20.303 -8.662 1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -20.078 -9.039 -1.312 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -18.671 -10.056 -1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -20.669 -11.386 -1.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -20.054 -11.628 0.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -21.417 -10.642 -0.059 1.00 0.00 H new ATOM 119 N MET A 8 -19.185 -4.038 -1.438 1.00 0.00 N ATOM 120 CA MET A 8 -19.331 -3.111 -2.601 1.00 0.00 C ATOM 121 C MET A 8 -18.710 -1.728 -2.333 1.00 0.00 C ATOM 122 O MET A 8 -18.539 -0.949 -3.253 1.00 0.00 O ATOM 123 CB MET A 8 -20.844 -2.978 -2.908 1.00 0.00 C ATOM 124 CG MET A 8 -21.083 -2.720 -4.412 1.00 0.00 C ATOM 125 SD MET A 8 -21.133 -0.998 -4.971 1.00 0.00 S ATOM 126 CE MET A 8 -22.881 -0.665 -4.635 1.00 0.00 C ATOM 0 H MET A 8 -20.053 -4.221 -0.935 1.00 0.00 H new ATOM 0 HA MET A 8 -18.793 -3.523 -3.455 1.00 0.00 H new ATOM 0 HB2 MET A 8 -21.362 -3.888 -2.605 1.00 0.00 H new ATOM 0 HB3 MET A 8 -21.267 -2.161 -2.323 1.00 0.00 H new ATOM 0 HG2 MET A 8 -20.298 -3.231 -4.969 1.00 0.00 H new ATOM 0 HG3 MET A 8 -22.027 -3.190 -4.687 1.00 0.00 H new ATOM 0 HE1 MET A 8 -23.116 0.362 -4.916 1.00 0.00 H new ATOM 0 HE2 MET A 8 -23.500 -1.350 -5.214 1.00 0.00 H new ATOM 0 HE3 MET A 8 -23.080 -0.805 -3.573 1.00 0.00 H new ATOM 136 N LEU A 9 -18.388 -1.468 -1.089 1.00 0.00 N ATOM 137 CA LEU A 9 -17.778 -0.169 -0.683 1.00 0.00 C ATOM 138 C LEU A 9 -16.301 -0.271 -1.011 1.00 0.00 C ATOM 139 O LEU A 9 -15.747 0.513 -1.753 1.00 0.00 O ATOM 140 CB LEU A 9 -18.038 0.013 0.846 1.00 0.00 C ATOM 141 CG LEU A 9 -16.793 0.390 1.706 1.00 0.00 C ATOM 142 CD1 LEU A 9 -16.038 1.646 1.154 1.00 0.00 C ATOM 143 CD2 LEU A 9 -17.245 0.666 3.146 1.00 0.00 C ATOM 0 H LEU A 9 -18.528 -2.123 -0.319 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.197 0.695 -1.199 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -18.794 0.787 0.977 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -18.459 -0.914 1.237 1.00 0.00 H new ATOM 0 HG LEU A 9 -16.100 -0.450 1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.180 1.864 1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -15.695 1.447 0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -16.712 2.502 1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -16.380 0.930 3.754 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -17.958 1.490 3.152 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -17.718 -0.226 3.556 1.00 0.00 H new ATOM 172 N ASN A 11 -14.775 -1.839 -2.908 1.00 0.00 N ATOM 173 CA ASN A 11 -14.478 -1.859 -4.371 1.00 0.00 C ATOM 174 C ASN A 11 -14.819 -0.487 -4.964 1.00 0.00 C ATOM 175 O ASN A 11 -14.162 -0.024 -5.874 1.00 0.00 O ATOM 176 CB ASN A 11 -15.320 -2.948 -5.051 1.00 0.00 C ATOM 177 CG ASN A 11 -14.569 -3.434 -6.300 1.00 0.00 C ATOM 178 OD1 ASN A 11 -14.377 -2.701 -7.251 1.00 0.00 O ATOM 179 ND2 ASN A 11 -14.128 -4.660 -6.336 1.00 0.00 N ATOM 0 HA ASN A 11 -13.422 -2.076 -4.535 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.492 -3.778 -4.365 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.298 -2.554 -5.326 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.626 -4.998 -7.157 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.285 -5.282 -5.543 1.00 0.00 H new ATOM 186 N LEU A 12 -15.846 0.127 -4.433 1.00 0.00 N ATOM 187 CA LEU A 12 -16.269 1.473 -4.930 1.00 0.00 C ATOM 188 C LEU A 12 -15.136 2.467 -4.637 1.00 0.00 C ATOM 189 O LEU A 12 -14.523 3.006 -5.539 1.00 0.00 O ATOM 190 CB LEU A 12 -17.570 1.910 -4.196 1.00 0.00 C ATOM 191 CG LEU A 12 -18.800 1.809 -5.138 1.00 0.00 C ATOM 192 CD1 LEU A 12 -20.085 2.032 -4.310 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.718 2.897 -6.238 1.00 0.00 C ATOM 0 H LEU A 12 -16.413 -0.248 -3.672 1.00 0.00 H new ATOM 0 HA LEU A 12 -16.468 1.442 -6.001 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.726 1.281 -3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.464 2.934 -3.839 1.00 0.00 H new ATOM 0 HG LEU A 12 -18.814 0.824 -5.605 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -20.955 1.963 -4.963 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -20.153 1.271 -3.533 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -20.054 3.019 -3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.585 2.818 -6.894 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -18.703 3.883 -5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -17.808 2.757 -6.822 1.00 0.00 H new ATOM 205 N ARG A 13 -14.904 2.659 -3.366 1.00 0.00 N ATOM 206 CA ARG A 13 -13.840 3.590 -2.892 1.00 0.00 C ATOM 207 C ARG A 13 -12.455 2.920 -2.834 1.00 0.00 C ATOM 208 O ARG A 13 -11.575 3.414 -2.155 1.00 0.00 O ATOM 209 CB ARG A 13 -14.266 4.107 -1.496 1.00 0.00 C ATOM 210 CG ARG A 13 -15.148 5.357 -1.685 1.00 0.00 C ATOM 211 CD ARG A 13 -15.331 6.075 -0.341 1.00 0.00 C ATOM 212 NE ARG A 13 -16.754 6.531 -0.237 1.00 0.00 N ATOM 213 CZ ARG A 13 -17.705 5.728 0.177 1.00 0.00 C ATOM 214 NH1 ARG A 13 -17.428 4.496 0.512 1.00 0.00 N ATOM 215 NH2 ARG A 13 -18.921 6.190 0.246 1.00 0.00 N ATOM 0 H ARG A 13 -15.421 2.197 -2.618 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.739 4.414 -3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.815 3.334 -0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.388 4.350 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.688 6.031 -2.408 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.119 5.070 -2.089 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -15.087 5.405 0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.654 6.926 -0.271 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.989 7.490 -0.494 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -16.469 4.155 0.452 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -18.171 3.876 0.833 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -19.115 7.156 -0.019 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -19.679 5.586 0.565 1.00 0.00 H new ATOM 246 N ALA A 15 -10.211 3.139 -4.581 1.00 0.00 N ATOM 247 CA ALA A 15 -9.237 4.165 -5.062 1.00 0.00 C ATOM 248 C ALA A 15 -8.911 5.170 -3.948 1.00 0.00 C ATOM 249 O ALA A 15 -7.776 5.577 -3.792 1.00 0.00 O ATOM 250 CB ALA A 15 -9.860 4.874 -6.272 1.00 0.00 C ATOM 0 HA ALA A 15 -8.300 3.688 -5.349 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.170 5.630 -6.646 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.060 4.145 -7.058 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.794 5.351 -5.973 1.00 0.00 H new ATOM 256 N GLU A 16 -9.926 5.537 -3.209 1.00 0.00 N ATOM 257 CA GLU A 16 -9.757 6.511 -2.087 1.00 0.00 C ATOM 258 C GLU A 16 -8.903 5.887 -0.972 1.00 0.00 C ATOM 259 O GLU A 16 -8.127 6.566 -0.328 1.00 0.00 O ATOM 260 CB GLU A 16 -11.166 6.894 -1.562 1.00 0.00 C ATOM 261 CG GLU A 16 -11.744 8.075 -2.395 1.00 0.00 C ATOM 262 CD GLU A 16 -12.392 7.583 -3.706 1.00 0.00 C ATOM 263 OE1 GLU A 16 -11.647 7.143 -4.565 1.00 0.00 O ATOM 264 OE2 GLU A 16 -13.606 7.677 -3.785 1.00 0.00 O ATOM 0 H GLU A 16 -10.880 5.198 -3.337 1.00 0.00 H new ATOM 0 HA GLU A 16 -9.242 7.407 -2.434 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.832 6.034 -1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.107 7.175 -0.510 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.485 8.611 -1.802 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.947 8.782 -2.626 1.00 0.00 H new ATOM 271 N VAL A 17 -9.081 4.601 -0.790 1.00 0.00 N ATOM 272 CA VAL A 17 -8.333 3.833 0.245 1.00 0.00 C ATOM 273 C VAL A 17 -6.807 3.953 0.032 1.00 0.00 C ATOM 274 O VAL A 17 -6.044 3.850 0.974 1.00 0.00 O ATOM 275 CB VAL A 17 -8.795 2.345 0.166 1.00 0.00 C ATOM 276 CG1 VAL A 17 -7.940 1.453 1.101 1.00 0.00 C ATOM 277 CG2 VAL A 17 -10.275 2.240 0.610 1.00 0.00 C ATOM 0 H VAL A 17 -9.735 4.039 -1.335 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.545 4.237 1.235 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.677 2.006 -0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.280 0.420 1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.893 1.512 0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.044 1.799 2.129 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -10.598 1.201 0.555 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -10.374 2.597 1.635 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -10.896 2.849 -0.047 1.00 0.00 H new